smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CCCP(=O)([O-])CCC#N 1590884 534651610 /nfs/dbraw/zinc/65/16/10/534651610.db2.gz ZUGQSWRAGORZFB-UHFFFAOYSA-N -1 0 172.124 1.084 40 30 ADEBRM [O-]/N=C(Cl)\C(Cl)=N/O 103555587 541304686 /nfs/dbraw/zinc/30/46/86/541304686.db2.gz KTQVJAPIQPIIPF-IJIVKGSJSA-N -1 0 156.956 1.039 40 30 ADEBRM CCCCCCCNc1nnn[n-]1 1577942 1423228119 /nfs/dbraw/zinc/22/81/19/1423228119.db2.gz VHXONGYTQILYGR-UHFFFAOYSA-N -1 0 183.259 1.582 40 30 ADEBRM CC(N=Nc1nn[n-]n1)C(C)(C)C 5382177 1423322335 /nfs/dbraw/zinc/32/23/35/1423322335.db2.gz JGZOEPSSKRVIEO-VMPITWQZSA-N -1 0 182.231 1.034 40 30 ADEBRM Cc1cccc2c1/C(=N/[O-])C(=O)N2C 46085143 1169090668 /nfs/dbraw/zinc/09/06/68/1169090668.db2.gz LGQUAYNEFBGXQR-LUAWRHEFSA-N -1 0 190.202 1.150 40 30 ADEBRM CCc1cc(C(=O)[O-])ccc1C#N 139846237 1169200009 /nfs/dbraw/zinc/20/00/09/1169200009.db2.gz UYBTXTORMJOMJC-UHFFFAOYSA-N -1 0 175.187 1.819 40 30 ADEBRM C=C[C@@H](O)CCCCCCC(=O)[O-] 164063275 1169270591 /nfs/dbraw/zinc/27/05/91/1169270591.db2.gz MDUTZAILHVJRGR-SECBINFHSA-N -1 0 186.251 1.959 40 30 biogenic,in-vitro ADEBRM C=C[C@H](O)CCCCCCC(=O)[O-] 164063159 1169271095 /nfs/dbraw/zinc/27/10/95/1169271095.db2.gz MDUTZAILHVJRGR-VIFPVBQESA-N -1 0 186.251 1.959 40 30 biogenic,in-vitro ADEBRM C#Cc1cc(F)ccc1C(=O)[O-] 211407032 1169325483 /nfs/dbraw/zinc/32/54/83/1169325483.db2.gz QYFSYGPYLZBHDK-UHFFFAOYSA-N -1 0 164.135 1.505 40 30 ADEBRM COc1cccc(OC)c1C=N[O-] 382601669 1169602646 /nfs/dbraw/zinc/60/26/46/1169602646.db2.gz PFOQWBDLQYJOHM-UHFFFAOYSA-N -1 0 181.191 1.512 40 30 ADEBRM O=CC(=O)c1ccccc1[S-] 44563843 572449623 /nfs/dbraw/zinc/44/96/23/572449623.db2.gz JFQZSBNOQWEQKA-UHFFFAOYSA-N -1 0 166.201 1.011 40 30 ADEBRM O=C([O-])C1CCC(=NO)CC1 143996179 573120325 /nfs/dbraw/zinc/12/03/25/573120325.db2.gz YGGSWHOOXUQDME-UHFFFAOYSA-N -1 0 157.169 1.091 40 30 ADEBRM N#Cc1c[n-]c(=O)cc1Br 307032568 573299863 /nfs/dbraw/zinc/29/98/63/573299863.db2.gz PZXAIFUIYZPBSJ-UHFFFAOYSA-N -1 0 199.007 1.421 40 30 ADEBRM CCC/C(=N\[O-])C(=O)OCC 104254720 486918214 /nfs/dbraw/zinc/91/82/14/486918214.db2.gz DQWMCYRFSUZYJX-SOFGYWHQSA-N -1 0 159.185 1.180 40 30 ADEBRM [O-]N=CC(Cl)(Cl)Cl 263593923 582512388 /nfs/dbraw/zinc/51/23/88/582512388.db2.gz BVHZGCQCZRDLJR-UHFFFAOYSA-N -1 0 162.403 1.817 40 30 ADEBRM O=C1C=C([O-])c2ccccc2C1=O 100034686 582535381 /nfs/dbraw/zinc/53/53/81/582535381.db2.gz WVCHIGAIXREVNS-UHFFFAOYSA-N -1 0 174.155 1.351 40 30 in-vivo ADEBRM [O-]N=C(Cl)C(Cl)=NO 254743824 136419222 /nfs/dbraw/zinc/41/92/22/136419222.db2.gz KTQVJAPIQPIIPF-UHFFFAOYSA-N -1 0 156.956 1.039 40 30 ADEBRM Cc1cccc(C(=O)/C=C/C(=O)[O-])c1 156219 342928908 /nfs/dbraw/zinc/92/89/08/342928908.db2.gz XCHZEMXUYJYJJR-AATRIKPKSA-N -1 0 190.198 1.819 40 30 ADEBRM Cc1ccc(C(=O)/C=N/[O-])cc1 331571 342933648 /nfs/dbraw/zinc/93/36/48/342933648.db2.gz OLFNMQURIWJIAS-UXBLZVDNSA-N -1 0 163.176 1.638 40 30 ADEBRM N#CCC(=O)c1ccccc1C(=O)[O-] 1562162 342947532 /nfs/dbraw/zinc/94/75/32/342947532.db2.gz FZRYQVANQIQLJS-UHFFFAOYSA-N -1 0 189.170 1.481 40 30 ADEBRM CCCC/C(=N/[O-])C(C)=O 14983448 343040665 /nfs/dbraw/zinc/04/06/65/343040665.db2.gz UNXOODFFHJDRBC-FPLPWBNLSA-N -1 0 143.186 1.596 40 30 ADEBRM O=C1C=C([O-])CC2(CCC2)C1 26894058 343090473 /nfs/dbraw/zinc/09/04/73/343090473.db2.gz GJFFTGKISXQZBU-UHFFFAOYSA-N -1 0 152.193 1.962 40 30 ADEBRM CCCC[C@@H](C)C#CC(=O)[O-] 44135244 343261434 /nfs/dbraw/zinc/26/14/34/343261434.db2.gz NGTJRVWUQOMKPH-MRVPVSSYSA-N -1 0 154.209 1.901 40 30 ADEBRM CC(C=O)=C([O-])c1ccco1 54084271 343318061 /nfs/dbraw/zinc/31/80/61/343318061.db2.gz DXZZNKVNIZQBAV-ZCFIWIBFSA-N -1 0 152.149 1.297 40 30 ADEBRM C=C1CC[C@@H](C(=O)[O-])C1 59613938 343346189 /nfs/dbraw/zinc/34/61/89/343346189.db2.gz KXWCTOFUEWEPHD-ZCFIWIBFSA-N -1 0 126.155 1.427 40 30 ADEBRM Cc1ccc(/C=N/OCC(=O)[O-])cc1 68892436 343413198 /nfs/dbraw/zinc/41/31/98/343413198.db2.gz JKSMHSPURXJSHK-IZZDOVSWSA-N -1 0 193.202 1.430 40 30 ADEBRM Cc1ccccc1/C=N/OCC(=O)[O-] 68892418 343413204 /nfs/dbraw/zinc/41/32/04/343413204.db2.gz GXUISSHNHPAJLJ-IZZDOVSWSA-N -1 0 193.202 1.430 40 30 ADEBRM CC[C@H](C)n1ccc(C#CC(=O)[O-])n1 72339532 343569215 /nfs/dbraw/zinc/56/92/15/343569215.db2.gz HZFCOAIAGKJYOW-QMMMGPOBSA-N -1 0 192.218 1.290 40 30 ADEBRM CCc1cccc(O)c1C#N 79057837 343586147 /nfs/dbraw/zinc/58/61/47/343586147.db2.gz VAVKEUOBAFHBCY-UHFFFAOYSA-N -1 0 147.177 1.826 40 30 in-vitro ADEBRM O=C1C=C([O-])c2ccccc2C1=NO 104119959 343728952 /nfs/dbraw/zinc/72/89/52/343728952.db2.gz RRFAVKCKYFRQRH-KHPPLWFESA-N -1 0 189.170 1.503 40 30 ADEBRM C#CCCC(C)(C)C(=O)[O-] 34408053 166015305 /nfs/dbraw/zinc/01/53/05/166015305.db2.gz SBROPWZUBQDYTJ-UHFFFAOYSA-N -1 0 140.182 1.511 40 30 ADEBRM C#CCC1(C(=O)[O-])CC(C)C1 96509244 166015485 /nfs/dbraw/zinc/01/54/85/166015485.db2.gz RLVRUJCHBAZDNV-UHFFFAOYSA-N -1 0 152.193 1.511 40 30 ADEBRM C#CCNc1ccc(C(=O)[O-])o1 50907793 166026129 /nfs/dbraw/zinc/02/61/29/166026129.db2.gz VDTUSUMYZVSUIA-UHFFFAOYSA-N -1 0 165.148 1.023 40 30 ADEBRM C#CCNc1c(F)cccc1C(=O)[O-] 54188354 166026758 /nfs/dbraw/zinc/02/67/58/166026758.db2.gz ZSVPPBWBMKEOAR-UHFFFAOYSA-N -1 0 193.177 1.569 40 30 ADEBRM C#CCNc1ccccc1C(=O)[O-] 50912918 166028464 /nfs/dbraw/zinc/02/84/64/166028464.db2.gz FWGVQUPVIDJFCV-UHFFFAOYSA-N -1 0 175.187 1.430 40 30 ADEBRM C#CCNc1nc(C)ccc1C(=O)[O-] 54528416 166028545 /nfs/dbraw/zinc/02/85/45/166028545.db2.gz ACHCRCBFIMDISU-UHFFFAOYSA-N -1 0 190.202 1.133 40 30 ADEBRM C#CCOc1csc(C(=O)[O-])c1 85656711 166029219 /nfs/dbraw/zinc/02/92/19/166029219.db2.gz RPIYCUXQSLWKNX-UHFFFAOYSA-N -1 0 182.200 1.458 40 30 ADEBRM C#CCOc1ccsc1C(=O)[O-] 70994444 166029370 /nfs/dbraw/zinc/02/93/70/166029370.db2.gz SEOYGNVRLUHOOA-UHFFFAOYSA-N -1 0 182.200 1.458 40 30 ADEBRM C#CCOc1c(C)cccc1C(=O)[O-] 37729680 166029977 /nfs/dbraw/zinc/02/99/77/166029977.db2.gz XXQITLAIXAJBCL-UHFFFAOYSA-N -1 0 190.198 1.705 40 30 ADEBRM C#CCOc1ccc(F)cc1C(=O)[O-] 82516691 166029991 /nfs/dbraw/zinc/02/99/91/166029991.db2.gz PTJFCWIHNKIGJC-UHFFFAOYSA-N -1 0 194.161 1.536 40 30 ADEBRM C#CCOc1cc(C)sc1C(=O)[O-] 69976702 166030028 /nfs/dbraw/zinc/03/00/28/166030028.db2.gz FODNZFKNTWZZKD-UHFFFAOYSA-N -1 0 196.227 1.767 40 30 ADEBRM C#CCn1cc(C(=O)[O-])cc1C(C)=O 78404527 166035564 /nfs/dbraw/zinc/03/55/64/166035564.db2.gz VUEGRRNVSVLBFW-UHFFFAOYSA-N -1 0 191.186 1.022 40 30 ADEBRM C#CCn1c(C)cc(CC)c1C(=O)[O-] 78405430 166036074 /nfs/dbraw/zinc/03/60/74/166036074.db2.gz IVNFEEYSJPPLOR-UHFFFAOYSA-N -1 0 191.230 1.690 40 30 ADEBRM C#Cc1cccc(NCC(=O)[O-])c1 57332611 166043039 /nfs/dbraw/zinc/04/30/39/166043039.db2.gz KBYIOTNEFIUIER-UHFFFAOYSA-N -1 0 175.187 1.164 40 30 ADEBRM C/C(=N/O)[C@@]1(C)CC=CC[C@@H]1C(=O)[O-] 16974817 166050509 /nfs/dbraw/zinc/05/05/09/166050509.db2.gz HBUWWXUHMUZAIQ-QNSKKYRESA-N -1 0 197.234 1.894 40 30 ADEBRM C/C(=N/[O-])C(=O)c1ccccc1 100030568 166050633 /nfs/dbraw/zinc/05/06/33/166050633.db2.gz YPINLRNGSGGJJT-YFHOEESVSA-N -1 0 163.176 1.719 40 30 ADEBRM C/C(=N/CC(=O)[O-])c1ccccc1 13099335 166050884 /nfs/dbraw/zinc/05/08/84/166050884.db2.gz HOWNYMIEBNTOBI-FLIBITNWSA-N -1 0 177.203 1.580 40 30 in-vitro ADEBRM C/C(=N/[O-])C(=O)c1cccc(F)c1 104095721 166051175 /nfs/dbraw/zinc/05/11/75/166051175.db2.gz SDSXKVZLGFKRJO-WDZFZDKYSA-N -1 0 181.166 1.859 40 30 ADEBRM CC(=NNc1ccccc1)C(=O)[O-] 78027 166052050 /nfs/dbraw/zinc/05/20/50/166052050.db2.gz CSTSUTMIORLRIN-YFHOEESVSA-N -1 0 178.191 1.559 40 30 ADEBRM C/C(=N/[O-])C(=O)C(C)(C)C 17380064 166052125 /nfs/dbraw/zinc/05/21/25/166052125.db2.gz ZZRQYQXLBMXXLB-YVMONPNESA-N -1 0 143.186 1.452 40 30 ADEBRM C/C(=N/N1CCCCCC1)C(=O)[O-] 5830922 166052207 /nfs/dbraw/zinc/05/22/07/166052207.db2.gz STWAGJGSRIJLES-NTMALXAHSA-N -1 0 184.239 1.323 40 30 ADEBRM C/C(=N/O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C 100136449 166052243 /nfs/dbraw/zinc/05/22/43/166052243.db2.gz INCRTJCZZQLOSX-SEIKAGIBSA-N -1 0 199.250 1.974 40 30 in-vitro ADEBRM C/C(=N/O)[C@](C)(O)C(C)(C)C 104149705 166052776 /nfs/dbraw/zinc/05/27/76/166052776.db2.gz QGRRJPVHBNXKQB-HWPCKVLBSA-N -1 0 159.229 1.634 40 30 ADEBRM C/C(=N\N)c1ccccc1O 17313696 166052873 /nfs/dbraw/zinc/05/28/73/166052873.db2.gz FMVDSUCZMVVYMK-UXBLZVDNSA-N -1 0 150.181 1.075 40 30 ADEBRM C/C(=N\CC(=O)[O-])c1ccccc1 100136481 166053139 /nfs/dbraw/zinc/05/31/39/166053139.db2.gz HOWNYMIEBNTOBI-DHZHZOJOSA-N -1 0 177.203 1.580 40 30 in-vitro ADEBRM C/C(=N\[O-])c1cc(O)ccc1O 100067344 166053172 /nfs/dbraw/zinc/05/31/72/166053172.db2.gz QIXQBIKGARTNDN-WEVVVXLNSA-N -1 0 167.164 1.296 40 30 ADEBRM C/C(=N\[O-])C(F)F 100067273 166053274 /nfs/dbraw/zinc/05/32/74/166053274.db2.gz VNWVMFRXDOXYPP-QHHAFSJGSA-N -1 0 109.075 1.102 40 30 in-vitro ADEBRM C/C(=N\N1CCCCCC1)C(=O)[O-] 4914714 166053293 /nfs/dbraw/zinc/05/32/93/166053293.db2.gz STWAGJGSRIJLES-CSKARUKUSA-N -1 0 184.239 1.323 40 30 ADEBRM C/C(=N/O)[C@]1(C)CC=CC[C@@H]1C(=O)[O-] 16974822 166053477 /nfs/dbraw/zinc/05/34/77/166053477.db2.gz HBUWWXUHMUZAIQ-BUHGGNMLSA-N -1 0 197.234 1.894 40 30 ADEBRM C/C(=N/O)c1csc(C)n1 101156643 166053495 /nfs/dbraw/zinc/05/34/95/166053495.db2.gz FWROCYSXRUFAEY-YWEYNIOJSA-N -1 0 156.210 1.650 40 30 ADEBRM C/C(=N\N)c1ccc(Cl)cc1O 16939502 166053530 /nfs/dbraw/zinc/05/35/30/166053530.db2.gz IRWRNJUYGPEDPK-VZUCSPMQSA-N -1 0 184.626 1.728 40 30 ADEBRM C/C(=N\O)[C@]1(C)CC=CC[C@@H]1C(=O)[O-] 5105730 166053735 /nfs/dbraw/zinc/05/37/35/166053735.db2.gz HBUWWXUHMUZAIQ-AWNGFOBJSA-N -1 0 197.234 1.894 40 30 ADEBRM C/C(=N/O)c1ccc2c(c1)OCCO2 100067421 166053912 /nfs/dbraw/zinc/05/39/12/166053912.db2.gz OVZBNCGFDLVCLL-XFFZJAGNSA-N -1 0 193.202 1.656 40 30 ADEBRM C/C(=N/OCC(=O)[O-])c1ccccc1 31484419 166053960 /nfs/dbraw/zinc/05/39/60/166053960.db2.gz RCSPUQDYCFCXCV-FLIBITNWSA-N -1 0 193.202 1.512 40 30 ADEBRM C/C(=N/O)c1ccc(O)c(O)c1O 14774654 166054012 /nfs/dbraw/zinc/05/40/12/166054012.db2.gz VLZKDVJRBGSERK-WTKPLQERSA-N -1 0 183.163 1.002 40 30 ADEBRM C/C(=N/OCc1ccccc1)C(=O)[O-] 96525461 166054177 /nfs/dbraw/zinc/05/41/77/166054177.db2.gz JYEQPEURYOKFDQ-FLIBITNWSA-N -1 0 193.202 1.664 40 30 ADEBRM C/C(=N/O)[C@H]1C[C@H](CC(=O)[O-])C1(C)C 12417354 166054237 /nfs/dbraw/zinc/05/42/37/166054237.db2.gz INCRTJCZZQLOSX-WTHCAIODSA-N -1 0 199.250 1.974 40 30 in-vitro ADEBRM C/C(=N\O)[C@H]1C[C@@H](C(=O)[O-])C1(C)C 95884083 166054315 /nfs/dbraw/zinc/05/43/15/166054315.db2.gz YOIRZJVLRCWQHH-IZZCNMGISA-N -1 0 185.223 1.583 40 30 ADEBRM C/C(=N/O)c1ccccc1NO 104078902 166054702 /nfs/dbraw/zinc/05/47/02/166054702.db2.gz FUHDJYFMXBNJLZ-TWGQIWQCSA-N -1 0 166.180 1.686 40 30 ADEBRM C/C(=N/O)c1ccc(CC(=O)[O-])s1 5221092 166054860 /nfs/dbraw/zinc/05/48/60/166054860.db2.gz LMFUDYYFTKZJLV-UITAMQMPSA-N -1 0 199.231 1.573 40 30 ADEBRM C/C(=N\O)[C@@]1(C)CC=CC[C@@H]1C(=O)[O-] 5105732 166054870 /nfs/dbraw/zinc/05/48/70/166054870.db2.gz HBUWWXUHMUZAIQ-RZDVKGBDSA-N -1 0 197.234 1.894 40 30 ADEBRM C/C(=N\[O-])c1ccc([N+](=O)[O-])s1 4789985 166054949 /nfs/dbraw/zinc/05/49/49/166054949.db2.gz XXGKXJQSNNFWRU-QPJJXVBHSA-N -1 0 186.192 1.855 40 30 ADEBRM C/N=C\c1ccccc1O 104376479 166071649 /nfs/dbraw/zinc/07/16/49/166071649.db2.gz XFDQQADEQRAUEK-TWGQIWQCSA-N -1 0 135.166 1.441 40 30 ADEBRM C=C(C(=O)[O-])C(=O)c1ccc(O)cc1 71611123 166111468 /nfs/dbraw/zinc/11/14/68/166111468.db2.gz YASXTZFENFJJKU-UHFFFAOYSA-N -1 0 192.170 1.216 40 30 ADEBRM C=C(C)CC/C=C\C(=O)[O-] 31778196 166116249 /nfs/dbraw/zinc/11/62/49/166116249.db2.gz POSCMQQIZVFKQI-XQRVVYSFSA-N -1 0 140.182 1.984 40 30 ADEBRM C=C(C)CC/C=C/C(=O)[O-] 5601330 166116877 /nfs/dbraw/zinc/11/68/77/166116877.db2.gz POSCMQQIZVFKQI-GQCTYLIASA-N -1 0 140.182 1.984 40 30 ADEBRM C=C(C)Cn1cc(C(=O)[O-])cn1 36777994 166127606 /nfs/dbraw/zinc/12/76/06/166127606.db2.gz LLBHTIPZQZCUSJ-UHFFFAOYSA-N -1 0 166.180 1.157 40 30 ADEBRM C=C(C)[C@@]1(C)C[C@@H]1C(=O)[O-] 5377693 166129291 /nfs/dbraw/zinc/12/92/91/166129291.db2.gz BGSHFZLVGCJRJC-HTRCEHHLSA-N -1 0 140.182 1.673 40 30 ADEBRM C=C(C)[C@@]1(C)C[C@H]1C(=O)[O-] 5377696 166129589 /nfs/dbraw/zinc/12/95/89/166129589.db2.gz BGSHFZLVGCJRJC-POYBYMJQSA-N -1 0 140.182 1.673 40 30 ADEBRM C=C(C)[C@]1(C)C[C@H]1C(=O)[O-] 5377691 166131817 /nfs/dbraw/zinc/13/18/17/166131817.db2.gz BGSHFZLVGCJRJC-XPUUQOCRSA-N -1 0 140.182 1.673 40 30 ADEBRM C=C(C)c1nc(C(=O)[O-])co1 21989918 166132134 /nfs/dbraw/zinc/13/21/34/166132134.db2.gz WQQJFKWCJKGJSD-UHFFFAOYSA-N -1 0 153.137 1.406 40 30 ADEBRM C=C(C)[C@]1(C)C[C@@H]1C(=O)[O-] 5377689 166132954 /nfs/dbraw/zinc/13/29/54/166132954.db2.gz BGSHFZLVGCJRJC-SVRRBLITSA-N -1 0 140.182 1.673 40 30 ADEBRM C=C(CC(=O)[O-])C(=O)OCCCC 85483007 166133149 /nfs/dbraw/zinc/13/31/49/166133149.db2.gz DYYFCJRYZVHEKQ-UHFFFAOYSA-N -1 0 186.207 1.361 40 30 ADEBRM C=C(Cl)COC(=S)[S-] 1681477 166137659 /nfs/dbraw/zinc/13/76/59/166137659.db2.gz IWXVYSOKXKKGKA-UHFFFAOYSA-N -1 0 168.670 1.970 40 30 ADEBRM C=C(Cl)Cn1cc(C(=O)[O-])cn1 36777992 166139477 /nfs/dbraw/zinc/13/94/77/166139477.db2.gz GGPBWAMBCWGKLF-UHFFFAOYSA-N -1 0 186.598 1.334 40 30 ADEBRM C=C(Cl)Cn1ccc(C(=O)[O-])n1 70707622 166140137 /nfs/dbraw/zinc/14/01/37/166140137.db2.gz PMFGTSZSMSXWAG-UHFFFAOYSA-N -1 0 186.598 1.334 40 30 ADEBRM C=C(F)CCCC(=O)[O-] 98174947 166140347 /nfs/dbraw/zinc/14/03/47/166140347.db2.gz QRLIWIAOVHMOKP-UHFFFAOYSA-N -1 0 132.134 1.725 40 30 ADEBRM C=C1CC[C@@H](C(=O)C(=O)[O-])C1(C)C 72207105 166145689 /nfs/dbraw/zinc/14/56/89/166145689.db2.gz SUFXTKUCVGESJA-ZETCQYMHSA-N -1 0 182.219 1.633 40 30 ADEBRM C=C1CC[C@@H]([C@@H](O)C(=O)[O-])C1(C)C 72207065 166145805 /nfs/dbraw/zinc/14/58/05/166145805.db2.gz BRWWVLMYSLFTGV-JGVFFNPUSA-N -1 0 184.235 1.424 40 30 ADEBRM C=C1CC[C@@H]([C@H](O)C(=O)[O-])C1(C)C 72207063 166146104 /nfs/dbraw/zinc/14/61/04/166146104.db2.gz BRWWVLMYSLFTGV-YUMQZZPRSA-N -1 0 184.235 1.424 40 30 ADEBRM C=C1CC[C@@](C)([C@H](O)C(=O)[O-])C1(C)C 72207028 166146142 /nfs/dbraw/zinc/14/61/42/166146142.db2.gz KTZPYQKZBLLNKR-KCJUWKMLSA-N -1 0 198.262 1.814 40 30 ADEBRM C=C1CC[C@H]([C@@H](O)C(=O)[O-])C1(C)C 72207066 166146359 /nfs/dbraw/zinc/14/63/59/166146359.db2.gz BRWWVLMYSLFTGV-HTQZYQBOSA-N -1 0 184.235 1.424 40 30 ADEBRM C=C1CC[C@H]([C@H](O)C(=O)[O-])C1(C)C 72207064 166146447 /nfs/dbraw/zinc/14/64/47/166146447.db2.gz BRWWVLMYSLFTGV-SFYZADRCSA-N -1 0 184.235 1.424 40 30 ADEBRM C=C1C[N-]C(=S)S1 967387 166146733 /nfs/dbraw/zinc/14/67/33/166146733.db2.gz YQRRLOOOZNMRIP-UHFFFAOYSA-N -1 0 131.225 1.121 40 30 ADEBRM C=C1CC[C@](C)([C@@H](O)C(=O)[O-])C1(C)C 72207031 166147002 /nfs/dbraw/zinc/14/70/02/166147002.db2.gz KTZPYQKZBLLNKR-GZMMTYOYSA-N -1 0 198.262 1.814 40 30 ADEBRM C=C1CC[C@](C)([C@H](O)C(=O)[O-])C1(C)C 72207029 166147196 /nfs/dbraw/zinc/14/71/96/166147196.db2.gz KTZPYQKZBLLNKR-LDYMZIIASA-N -1 0 198.262 1.814 40 30 ADEBRM C=C1CC[C@H](C(=O)C(=O)[O-])C1(C)C 72207106 166147407 /nfs/dbraw/zinc/14/74/07/166147407.db2.gz SUFXTKUCVGESJA-SSDOTTSWSA-N -1 0 182.219 1.633 40 30 ADEBRM C=C1CC[C@@](C)([C@@H](O)C(=O)[O-])C1(C)C 72207030 166147644 /nfs/dbraw/zinc/14/76/44/166147644.db2.gz KTZPYQKZBLLNKR-KWQFWETISA-N -1 0 198.262 1.814 40 30 ADEBRM C=CC1(C(=O)[O-])CC1 39240022 166162281 /nfs/dbraw/zinc/16/22/81/166162281.db2.gz PDOBSLHNWIVQJX-UHFFFAOYSA-N -1 0 112.128 1.037 40 30 in-vitro ADEBRM C=CCCCOCC(=O)[O-] 38415762 166166231 /nfs/dbraw/zinc/16/62/31/166166231.db2.gz ZMELTMCQODEEOK-UHFFFAOYSA-N -1 0 144.170 1.054 40 30 ADEBRM C=CCCNC(=S)[S-] 5600963 166166628 /nfs/dbraw/zinc/16/66/28/166166628.db2.gz QIHZYCJZFDDCRS-UHFFFAOYSA-N -1 0 147.268 1.778 40 30 ADEBRM C=CCC[C@H](C=C)C(=O)[O-] 83328454 166169530 /nfs/dbraw/zinc/16/95/30/166169530.db2.gz DFPODQAVINQJBE-ZETCQYMHSA-N -1 0 140.182 1.839 40 30 ADEBRM C=CCC[C@@](N)(C(=O)[O-])C(F)(F)F 16158520 166170316 /nfs/dbraw/zinc/17/03/16/166170316.db2.gz MLXADZMZFZNQRT-ZCFIWIBFSA-N -1 0 197.156 1.297 40 30 ADEBRM C=CCC[C@@H](C=C)C(=O)[O-] 83328390 166170767 /nfs/dbraw/zinc/17/07/67/166170767.db2.gz DFPODQAVINQJBE-SSDOTTSWSA-N -1 0 140.182 1.839 40 30 ADEBRM C=CCC[C@](N)(C(=O)[O-])C(F)(F)F 16158518 166171100 /nfs/dbraw/zinc/17/11/00/166171100.db2.gz MLXADZMZFZNQRT-LURJTMIESA-N -1 0 197.156 1.297 40 30 ADEBRM C=CCN(CC=C)C(=S)[S-] 4801823 166171372 /nfs/dbraw/zinc/17/13/72/166171372.db2.gz DMLWGCMTFMPHHC-UHFFFAOYSA-N -1 0 173.306 1.875 40 30 ADEBRM C=CCNc1ccc(C(=O)[O-])cc1N 82530558 166192649 /nfs/dbraw/zinc/19/26/49/166192649.db2.gz WFYSADDTDWRVNC-UHFFFAOYSA-N -1 0 192.218 1.565 40 30 ADEBRM C=CCNc1nc(C)ncc1C(=O)[O-] 62709520 166194841 /nfs/dbraw/zinc/19/48/41/166194841.db2.gz KXPHTXSDJSHADU-UHFFFAOYSA-N -1 0 193.206 1.081 40 30 ADEBRM C=CCOC(=S)[S-] 1602466 166195949 /nfs/dbraw/zinc/19/59/49/166195949.db2.gz UJORDWJYFIZLOT-UHFFFAOYSA-N -1 0 134.225 1.404 40 30 ADEBRM C=CCON(CC=C)C(=O)[O-] 1716734 166196028 /nfs/dbraw/zinc/19/60/28/166196028.db2.gz SCLSUCCAQDDFEG-UHFFFAOYSA-N -1 0 157.169 1.270 40 30 ADEBRM C=CCOCC1(C(=O)[O-])CCC1 85390421 166196057 /nfs/dbraw/zinc/19/60/57/166196057.db2.gz PLFRHGOQYRYWDD-UHFFFAOYSA-N -1 0 170.208 1.444 40 30 ADEBRM C=CCOc1cc([O-])ccc1C=O 72219726 166197465 /nfs/dbraw/zinc/19/74/65/166197465.db2.gz AIMPOOFQEHYGTR-UHFFFAOYSA-N -1 0 178.187 1.770 40 30 ADEBRM C=CC[C@@H](CC)C(=O)[O-] 1669214 166198361 /nfs/dbraw/zinc/19/83/61/166198361.db2.gz MCEBMFWJKMJTPD-ZCFIWIBFSA-N -1 0 128.171 1.673 40 30 ADEBRM C=CC[C@@H](C=C)C(=O)[O-] 34538953 166198661 /nfs/dbraw/zinc/19/86/61/166198661.db2.gz OZUCHURUUWTBKY-ZCFIWIBFSA-N -1 0 126.155 1.449 40 30 ADEBRM C=CCOc1nc(C)sc1C(=O)[O-] 218267735 166198840 /nfs/dbraw/zinc/19/88/40/166198840.db2.gz GXPKXUMXLJKSHJ-UHFFFAOYSA-N -1 0 199.231 1.715 40 30 ADEBRM C=CC[C@@H](C(=O)[O-])C(C)C 38192013 166198945 /nfs/dbraw/zinc/19/89/45/166198945.db2.gz ALEBWLNVINEYCZ-SSDOTTSWSA-N -1 0 142.198 1.919 40 30 ADEBRM C=CC[C@H](CC)C(=O)[O-] 6001869 166203425 /nfs/dbraw/zinc/20/34/25/166203425.db2.gz MCEBMFWJKMJTPD-LURJTMIESA-N -1 0 128.171 1.673 40 30 ADEBRM C=CC[C@H](C=C)C(=O)[O-] 34538954 166203872 /nfs/dbraw/zinc/20/38/72/166203872.db2.gz OZUCHURUUWTBKY-LURJTMIESA-N -1 0 126.155 1.449 40 30 ADEBRM C=CCn1c(CC)ccc1C(=O)[O-] 226022339 166208216 /nfs/dbraw/zinc/20/82/16/166208216.db2.gz HRHFKISEQRALQF-UHFFFAOYSA-N -1 0 179.219 1.935 40 30 ADEBRM C=CCn1cc(C(=O)[O-])cc1C(C)=O 78404523 166208253 /nfs/dbraw/zinc/20/82/53/166208253.db2.gz ALGVUKHGGUSLRT-UHFFFAOYSA-N -1 0 193.202 1.575 40 30 ADEBRM C=CCn1c(C)c(C(=O)[O-])ccc1=O 218271566 166208470 /nfs/dbraw/zinc/20/84/70/166208470.db2.gz QKGSOLCZWAXCKB-UHFFFAOYSA-N -1 0 193.202 1.041 40 30 ADEBRM C=CCn1cc(CC)cc1C(=O)[O-] 78405063 166208493 /nfs/dbraw/zinc/20/84/93/166208493.db2.gz XITAQCRZVXEDRM-UHFFFAOYSA-N -1 0 179.219 1.935 40 30 ADEBRM C=CCn1c(C)cc(C(=O)[O-])c1C 36333653 166208626 /nfs/dbraw/zinc/20/86/26/166208626.db2.gz OHEXFYBKAAVMJS-UHFFFAOYSA-N -1 0 179.219 1.989 40 30 ADEBRM C=CCn1nc(C(=O)[O-])cc1C1CC1 45930410 166210736 /nfs/dbraw/zinc/21/07/36/166210736.db2.gz MNEVOMAJNIJZEF-UHFFFAOYSA-N -1 0 192.218 1.645 40 30 ADEBRM C=C[C@@H](CCC)C(=O)[O-] 34496979 166212981 /nfs/dbraw/zinc/21/29/81/166212981.db2.gz BHMZXMZDCOLUCS-LURJTMIESA-N -1 0 128.171 1.673 40 30 ADEBRM C=C[C@@H]1CC=C[C@@H]1CC(=O)[O-] 104928909 166215231 /nfs/dbraw/zinc/21/52/31/166215231.db2.gz VDWVXMAZIZGYBJ-HTQZYQBOSA-N -1 0 152.193 1.839 40 30 ADEBRM C=C[C@H](CCC)C(=O)[O-] 34496978 166219501 /nfs/dbraw/zinc/21/95/01/166219501.db2.gz BHMZXMZDCOLUCS-ZCFIWIBFSA-N -1 0 128.171 1.673 40 30 ADEBRM C=C[C@](O)(CC(=O)[O-])C1CCCC1 63772387 166222104 /nfs/dbraw/zinc/22/21/04/166222104.db2.gz FWCDUHQGYRQKEB-JTQLQIEISA-N -1 0 184.235 1.568 40 30 ADEBRM CC(=O)/C(=C/c1ccco1)CC(=O)[O-] 5601748 166229952 /nfs/dbraw/zinc/22/99/52/166229952.db2.gz HSBJHGNIHBWGJG-VMPITWQZSA-N -1 0 194.186 1.727 40 30 ADEBRM CC(N)=C(C#N)C(=S)[S-] 1573913 166230488 /nfs/dbraw/zinc/23/04/88/166230488.db2.gz ANIYBTHRXYUGCN-BYPYZUCNSA-N -1 0 158.251 1.423 40 30 ADEBRM CC(=N\O)/C(=N/[O-])c1cccs1 104268917 166230535 /nfs/dbraw/zinc/23/05/35/166230535.db2.gz FBDNKUAMGBUPNA-KCGQVOQMSA-N -1 0 184.220 1.777 40 30 ADEBRM CC(=O)/C(=C\c1ccco1)CC(=O)[O-] 5743132 166230807 /nfs/dbraw/zinc/23/08/07/166230807.db2.gz HSBJHGNIHBWGJG-YVMONPNESA-N -1 0 194.186 1.727 40 30 ADEBRM CC(=N/O)/C(=N\[O-])c1ccc(O)cc1 104095682 166230841 /nfs/dbraw/zinc/23/08/41/166230841.db2.gz VKQARVDMEPJTLO-BZLPTDEHSA-N -1 0 194.190 1.421 40 30 ADEBRM CC(=N\O)/C(=N\[O-])c1ccc(O)cc1 104095677 166230954 /nfs/dbraw/zinc/23/09/54/166230954.db2.gz VKQARVDMEPJTLO-BBYAVRKXSA-N -1 0 194.190 1.421 40 30 ADEBRM CC(N)=C(C#N)C(=S)[S-] 5854776 166231094 /nfs/dbraw/zinc/23/10/94/166231094.db2.gz ANIYBTHRXYUGCN-SCSAIBSYSA-N -1 0 158.251 1.423 40 30 ADEBRM CC(=O)/C(=N/[O-])C(C)C 100079586 166231248 /nfs/dbraw/zinc/23/12/48/166231248.db2.gz KKWRXTVMYYRSMZ-VOTSOKGWSA-N -1 0 129.159 1.062 40 30 ADEBRM CC(=N[O-])C(=O)c1ccccc1 253529456 166231278 /nfs/dbraw/zinc/23/12/78/166231278.db2.gz YPINLRNGSGGJJT-UHFFFAOYSA-N -1 0 163.176 1.719 40 30 ADEBRM CC(=N/O)/C(=N\[O-])c1ccc(C)o1 100628918 166231364 /nfs/dbraw/zinc/23/13/64/166231364.db2.gz YSWJWSRKMJDHNQ-NULKZJHKSA-N -1 0 182.179 1.616 40 30 ADEBRM CC(=N/O)/C(=N/[O-])c1ccc(O)cc1 17430568 166231511 /nfs/dbraw/zinc/23/15/11/166231511.db2.gz VKQARVDMEPJTLO-ZUYWJZQFSA-N -1 0 194.190 1.421 40 30 ADEBRM CC(=N\O)/C(=N/[O-])c1ccc(O)cc1 18176446 166231893 /nfs/dbraw/zinc/23/18/93/166231893.db2.gz VKQARVDMEPJTLO-QCOLZXCRSA-N -1 0 194.190 1.421 40 30 ADEBRM CC(=O)/C(Cc1ccc(O)cc1)=N\[O-] 104329417 166232183 /nfs/dbraw/zinc/23/21/83/166232183.db2.gz HYXWLJCSHHCTDH-KHPPLWFESA-N -1 0 193.202 1.354 40 30 ADEBRM CC(=O)/C(Cc1ccccc1)=N/[O-] 16969349 166232394 /nfs/dbraw/zinc/23/23/94/166232394.db2.gz NOFJMXHDQYZHBT-ZHACJKMWSA-N -1 0 177.203 1.648 40 30 ADEBRM CC(=O)/C(Cc1ccc(O)cc1)=N/[O-] 12494979 166232452 /nfs/dbraw/zinc/23/24/52/166232452.db2.gz HYXWLJCSHHCTDH-ZHACJKMWSA-N -1 0 193.202 1.354 40 30 ADEBRM CC(=O)/C(Cc1ccccc1)=N\[O-] 104329411 166232510 /nfs/dbraw/zinc/23/25/10/166232510.db2.gz NOFJMXHDQYZHBT-KHPPLWFESA-N -1 0 177.203 1.648 40 30 ADEBRM CC(=O)C/C(=N/[O-])C(F)(F)F 16807316 166235625 /nfs/dbraw/zinc/23/56/25/166235625.db2.gz NGBGOHIPOFNWKM-WTKPLQERSA-N -1 0 169.102 1.358 40 30 ADEBRM CC([O-])=C1C(=O)CC(C)(C)CC1=O 15440449 166237058 /nfs/dbraw/zinc/23/70/58/166237058.db2.gz DIJDAMFZOHSRID-UHFFFAOYSA-N -1 0 182.219 1.777 40 30 ADEBRM CC(=O)Oc1c(C)cccc1/C=N/[O-] 216770552 166292835 /nfs/dbraw/zinc/29/28/35/166292835.db2.gz RXJMNQZHSODJLD-IZZDOVSWSA-N -1 0 193.202 1.728 40 30 ADEBRM CC(=O)c1ccc([O-])c(C#N)c1 2581339 166325839 /nfs/dbraw/zinc/32/58/39/166325839.db2.gz KKWTUSTUKXYQHP-UHFFFAOYSA-N -1 0 161.160 1.466 40 30 ADEBRM CC(C)C[C@@H](C#N)C(=O)[O-] 2036317 166481797 /nfs/dbraw/zinc/48/17/97/166481797.db2.gz JGUUYTTUQHBFMQ-LURJTMIESA-N -1 0 141.170 1.257 40 30 ADEBRM CC1(C(=O)[O-])CCC(=NO)CC1 217635502 166665800 /nfs/dbraw/zinc/66/58/00/166665800.db2.gz DXDKWNULCYVGRM-UHFFFAOYSA-N -1 0 171.196 1.482 40 30 ADEBRM CC1(C)[C@H]2CC[C@]1(C(=O)[O-])/C(=N/O)C2 4137190 166701681 /nfs/dbraw/zinc/70/16/81/166701681.db2.gz RUXKABJRHSLBTR-MTPPGBDRSA-N -1 0 197.234 1.728 40 30 ADEBRM CCCn1c([O-])c(C#N)c(C)cc1=O 101140090 167118868 /nfs/dbraw/zinc/11/88/68/167118868.db2.gz LPOHMYSTVUMOPY-UHFFFAOYSA-N -1 0 192.218 1.144 40 30 ADEBRM CCCn1cc(C#CC(=O)[O-])c(C)n1 72339644 167119416 /nfs/dbraw/zinc/11/94/16/167119416.db2.gz OABJKNUEQYJONC-UHFFFAOYSA-N -1 0 192.218 1.038 40 30 ADEBRM CCCn1ncc(C#CC(=O)[O-])c1C 72339645 167124273 /nfs/dbraw/zinc/12/42/73/167124273.db2.gz DQVXVQZKQBEPIW-UHFFFAOYSA-N -1 0 192.218 1.038 40 30 ADEBRM CCOC(=O)/C(CCCC#N)=N\[O-] 104335464 167317301 /nfs/dbraw/zinc/31/73/01/167317301.db2.gz JRPBGKUSZOBYTA-YFHOEESVSA-N -1 0 184.195 1.074 40 30 ADEBRM CCOC(=O)/C(CCCC#N)=N/[O-] 17285128 167318874 /nfs/dbraw/zinc/31/88/74/167318874.db2.gz JRPBGKUSZOBYTA-JXMROGBWSA-N -1 0 184.195 1.074 40 30 ADEBRM CCOC(=O)C(F)(F)[S-] 22058885 167325168 /nfs/dbraw/zinc/32/51/68/167325168.db2.gz LJLQSFIWPSUAAD-UHFFFAOYSA-N -1 0 156.153 1.072 40 30 in-vitro ADEBRM CCOC(=O)c1ccc([O-])c(C#N)c1 71614554 167371743 /nfs/dbraw/zinc/37/17/43/167371743.db2.gz AGBGPFOWJFCHSC-UHFFFAOYSA-N -1 0 191.186 1.441 40 30 ADEBRM CCOc1cc(C#N)ccc1C(=O)[O-] 96111249 167411612 /nfs/dbraw/zinc/41/16/12/167411612.db2.gz HITJHKFIMRWIDL-UHFFFAOYSA-N -1 0 191.186 1.655 40 30 ADEBRM CCOc1cccc(C([O-])=CC=O)c1 104465306 167423498 /nfs/dbraw/zinc/42/34/98/167423498.db2.gz QZFIHQABYPXYDF-UHFFFAOYSA-N -1 0 192.214 1.857 40 30 ADEBRM CN(C)/N=C\c1ccc(C(=O)[O-])cc1 5339664 167820696 /nfs/dbraw/zinc/82/06/96/167820696.db2.gz IFFZFNUUKJLEST-XFFZJAGNSA-N -1 0 192.218 1.280 40 30 ADEBRM CO/N=C1\C[C@](C)(C(=O)[O-])C[C@H]1C 217893273 168074719 /nfs/dbraw/zinc/07/47/19/168074719.db2.gz ZDQLHPVCOKDRIT-WPQBTSLYSA-N -1 0 185.223 1.510 40 30 ADEBRM CO/N=C1\C[C@@](C)(C(=O)[O-])C[C@@H]1C 217893192 168074773 /nfs/dbraw/zinc/07/47/73/168074773.db2.gz ZDQLHPVCOKDRIT-OVQYHGPESA-N -1 0 185.223 1.510 40 30 ADEBRM CO/N=C1\C[C@](C)(C(=O)[O-])C[C@@H]1C 217893122 168074871 /nfs/dbraw/zinc/07/48/71/168074871.db2.gz ZDQLHPVCOKDRIT-UCBSOIHYSA-N -1 0 185.223 1.510 40 30 ADEBRM CO/N=C1\C[C@H]2CC[C@]1(C(=O)[O-])C2 217764907 168075204 /nfs/dbraw/zinc/07/52/04/168075204.db2.gz LZOHEIJOHJIBDT-MVDVESHMSA-N -1 0 183.207 1.264 40 30 ADEBRM CO/N=C1\C[C@@](C)(C(=O)[O-])C[C@H]1C 217893376 168075475 /nfs/dbraw/zinc/07/54/75/168075475.db2.gz ZDQLHPVCOKDRIT-MVDVESHMSA-N -1 0 185.223 1.510 40 30 ADEBRM CO/N=C\c1ccccc1C(=O)[O-] 5707217 168075662 /nfs/dbraw/zinc/07/56/62/168075662.db2.gz GPVKHJRPJAGMAS-POHAHGRESA-N -1 0 179.175 1.365 40 30 ADEBRM CO/N=C1\C[C@@H]2CC[C@@]1(C(=O)[O-])C2 217764992 168075691 /nfs/dbraw/zinc/07/56/91/168075691.db2.gz LZOHEIJOHJIBDT-UCBSOIHYSA-N -1 0 183.207 1.264 40 30 ADEBRM CO/N=C1\C[C@H]2CC[C@@H]1[C@@H]2C(=O)[O-] 217898927 168075725 /nfs/dbraw/zinc/07/57/25/168075725.db2.gz BCVZNUBKLMBCHT-PCPSSLSWSA-N -1 0 183.207 1.120 40 30 ADEBRM CO/N=C/c1ccccc1C(=O)[O-] 1578066 168075818 /nfs/dbraw/zinc/07/58/18/168075818.db2.gz GPVKHJRPJAGMAS-UXBLZVDNSA-N -1 0 179.175 1.365 40 30 ADEBRM CO/N=C1\C[C@@H]2CC[C@H]1[C@@H]2C(=O)[O-] 217899005 168075834 /nfs/dbraw/zinc/07/58/34/168075834.db2.gz BCVZNUBKLMBCHT-ZYOIAIRWSA-N -1 0 183.207 1.120 40 30 ADEBRM COc1cc(C#N)c([O-])c([N+](=O)[O-])c1 225289133 168227275 /nfs/dbraw/zinc/22/72/75/168227275.db2.gz ZUCOETDUKOOLIQ-UHFFFAOYSA-N -1 0 194.146 1.181 40 30 ADEBRM COc1c([O-])ccc(C#N)c1[N+](=O)[O-] 3866592 168228043 /nfs/dbraw/zinc/22/80/43/168228043.db2.gz HEMPYISMRTXHJH-UHFFFAOYSA-N -1 0 194.146 1.181 40 30 ADEBRM COc1cc(C=O)cc(C#N)c1[O-] 197018126 168232795 /nfs/dbraw/zinc/23/27/95/168232795.db2.gz WOJXDVHCOHEPGD-UHFFFAOYSA-N -1 0 177.159 1.085 40 30 ADEBRM COc1cc(Cl)c([O-])c(C#N)c1 225288006 168234503 /nfs/dbraw/zinc/23/45/03/168234503.db2.gz CJHGETVZUAALBS-UHFFFAOYSA-N -1 0 183.594 1.926 40 30 ADEBRM COc1cc(O)c(/C=N\[O-])c(OC)c1 104272346 168236840 /nfs/dbraw/zinc/23/68/40/168236840.db2.gz DADHSXAPFNBEPP-YHYXMXQVSA-N -1 0 197.190 1.218 40 30 ADEBRM COc1cc(O)c(/C=N/[O-])c(OC)c1 104272351 168237596 /nfs/dbraw/zinc/23/75/96/168237596.db2.gz DADHSXAPFNBEPP-BJMVGYQFSA-N -1 0 197.190 1.218 40 30 ADEBRM COc1ccc(C(=O)/C=N\[O-])cc1 105270752 168244353 /nfs/dbraw/zinc/24/43/53/168244353.db2.gz LANIGOHQUOHJPR-POHAHGRESA-N -1 0 179.175 1.338 40 30 ADEBRM COc1ccc(C#N)cc1CC(=O)[O-] 88189812 168244409 /nfs/dbraw/zinc/24/44/09/168244409.db2.gz GWUNTYJCKXCBSY-UHFFFAOYSA-N -1 0 191.186 1.194 40 30 ADEBRM COc1ccc(C#CC(=O)[O-])cc1F 41206569 168244436 /nfs/dbraw/zinc/24/44/36/168244436.db2.gz WHPIWKDLBCPGFE-UHFFFAOYSA-N -1 0 194.161 1.270 40 30 ADEBRM COc1ccc(C(=O)/C(C)=N/[O-])cc1 100338199 168244774 /nfs/dbraw/zinc/24/47/74/168244774.db2.gz HSDNQULSFCKMAZ-YRNVUSSQSA-N -1 0 193.202 1.728 40 30 ADEBRM COc1ccc(C(=O)/C(C)=N\[O-])cc1 12495065 168244841 /nfs/dbraw/zinc/24/48/41/168244841.db2.gz HSDNQULSFCKMAZ-XFFZJAGNSA-N -1 0 193.202 1.728 40 30 ADEBRM COc1ccc(C([O-])=CC=O)cc1 95851228 168244997 /nfs/dbraw/zinc/24/49/97/168244997.db2.gz PTBNNFFSVCLJBS-UHFFFAOYSA-N -1 0 178.187 1.467 40 30 ADEBRM COc1ccc(C(=O)[O-])c(CC#N)c1 1644725 168246605 /nfs/dbraw/zinc/24/66/05/168246605.db2.gz HTOTWPPNROWEBP-UHFFFAOYSA-N -1 0 191.186 1.459 40 30 ADEBRM COc1ccc(CC#N)c(C(=O)[O-])c1 1578015 168249393 /nfs/dbraw/zinc/24/93/93/168249393.db2.gz JCGBCBBOMYVUEQ-UHFFFAOYSA-N -1 0 191.186 1.459 40 30 ADEBRM COC=NC(=O)c1ccccc1[O-] 257362218 168147679 /nfs/dbraw/zinc/14/76/79/168147679.db2.gz PZHHJDXZNQZUSW-UHFFFAOYSA-N -1 0 179.175 1.207 40 30 ADEBRM COc1cccc(C=N[O-])c1OC 254438874 168267432 /nfs/dbraw/zinc/26/74/32/168267432.db2.gz GKAIQNACVNFHCU-UHFFFAOYSA-N -1 0 181.191 1.512 40 30 ADEBRM COc1cccc(/C=N\[O-])c1O 13914875 168268061 /nfs/dbraw/zinc/26/80/61/168268061.db2.gz GJDGYWVSQUBDDP-UITAMQMPSA-N -1 0 167.164 1.209 40 30 ADEBRM COc1cccc(NC(=O)/C=N\[O-])c1 100226379 168268826 /nfs/dbraw/zinc/26/88/26/168268826.db2.gz FVZBWVYCQZIHAD-POHAHGRESA-N -1 0 194.190 1.094 40 30 ADEBRM CSC(=N/[O-])/C(=N\O)SC 104213199 168296982 /nfs/dbraw/zinc/29/69/82/168296982.db2.gz RIVVKXGSPZGDFF-GGWOSOGESA-N -1 0 180.254 1.288 40 30 ADEBRM CSC(=N\[O-])/C(=N\O)SC 17748924 168297061 /nfs/dbraw/zinc/29/70/61/168297061.db2.gz RIVVKXGSPZGDFF-CIIODKQPSA-N -1 0 180.254 1.288 40 30 ADEBRM CSC(=N\[O-])/C(=N/O)SC 104213204 168297156 /nfs/dbraw/zinc/29/71/56/168297156.db2.gz RIVVKXGSPZGDFF-GLIMQPGKSA-N -1 0 180.254 1.288 40 30 ADEBRM CSc1nc2c([n-]1)C(=O)C=CC2=O 4262786 168313611 /nfs/dbraw/zinc/31/36/11/168313611.db2.gz YQMNCEKVLYTCBA-UHFFFAOYSA-N -1 0 194.215 1.067 40 30 ADEBRM C[C@@H](/N=C/c1ccccc1)C(=O)[O-] 104108434 168318213 /nfs/dbraw/zinc/31/82/13/168318213.db2.gz ZWCWCFVOZXCYOX-XAPLUZPNSA-N -1 0 177.203 1.579 40 30 ADEBRM C[C@@H](/N=C\c1ccccc1)C(=O)[O-] 16926103 168318267 /nfs/dbraw/zinc/31/82/67/168318267.db2.gz ZWCWCFVOZXCYOX-XNYAHFKXSA-N -1 0 177.203 1.579 40 30 ADEBRM C[C@@H](C#N)CCC(=O)[O-] 34016752 168319087 /nfs/dbraw/zinc/31/90/87/168319087.db2.gz XRUKRHLZDVJJSX-RXMQYKEDSA-N -1 0 127.143 1.011 40 30 ADEBRM C[C@@H](Cc1cccc(C#N)c1)C(=O)[O-] 62711289 168354270 /nfs/dbraw/zinc/35/42/70/168354270.db2.gz LBBQVMHQKGWIKE-QMMMGPOBSA-N -1 0 189.214 1.821 40 30 ADEBRM C[C@H](/N=C/c1ccccc1)C(=O)[O-] 16926106 168506685 /nfs/dbraw/zinc/50/66/85/168506685.db2.gz ZWCWCFVOZXCYOX-LBTPYSACSA-N -1 0 177.203 1.579 40 30 in-vitro ADEBRM Cc1c(C#N)c([O-])[nH]c(=S)c1C#N 6694168 168705408 /nfs/dbraw/zinc/70/54/08/168705408.db2.gz SIQLPOJWZLADRL-UHFFFAOYSA-N -1 0 191.215 1.502 40 30 ADEBRM Cc1ccc(CC#N)c(C(=O)[O-])c1 57935768 168810577 /nfs/dbraw/zinc/81/05/77/168810577.db2.gz LYBVAXQPUFFPSQ-UHFFFAOYSA-N -1 0 175.187 1.759 40 30 ADEBRM Cc1ccc(C[C@@H](C#N)C(=O)[O-])cc1 19730226 168815799 /nfs/dbraw/zinc/81/57/99/168815799.db2.gz JAZNZGZHFNAQEJ-JTQLQIEISA-N -1 0 189.214 1.762 40 30 ADEBRM Cc1ccc(C[C@@H](S)C(=O)[O-])cc1 5547582 168816711 /nfs/dbraw/zinc/81/67/11/168816711.db2.gz IVTSDKMTFMCECM-SECBINFHSA-N -1 0 196.271 1.921 40 30 ADEBRM Cn1[n-]c(-c2ccccc2)c(C#N)c1=O 16363589 169059022 /nfs/dbraw/zinc/05/90/22/169059022.db2.gz DFYKBXCMCNURKJ-UHFFFAOYSA-N -1 0 199.213 1.664 40 30 ADEBRM N#CC(C#N)=N[N-]c1cccnc1 100370335 169092118 /nfs/dbraw/zinc/09/21/18/169092118.db2.gz YOMBXXSZAZAMCH-SEYXRHQNSA-N -1 0 171.163 1.581 40 30 ADEBRM N#CC1CCC(C(=O)[O-])CC1 13538954 169093361 /nfs/dbraw/zinc/09/33/61/169093361.db2.gz KJZWYCAIEUYAIW-UHFFFAOYSA-N -1 0 153.181 1.401 40 30 ADEBRM N#CCCc1cccc(C(=O)[O-])c1 21983234 169095523 /nfs/dbraw/zinc/09/55/23/169095523.db2.gz IDVULTCAKXMTQY-UHFFFAOYSA-N -1 0 175.187 1.841 40 30 ADEBRM N#CCOc1csc(C(=O)[O-])c1 85656738 169098116 /nfs/dbraw/zinc/09/81/16/169098116.db2.gz PHAPHVHCRYFPKH-UHFFFAOYSA-N -1 0 183.188 1.349 40 30 ADEBRM N#CCc1cc(F)ccc1C(=O)[O-] 1595339 169101989 /nfs/dbraw/zinc/10/19/89/169101989.db2.gz FHSUGZBCDQIXAQ-UHFFFAOYSA-N -1 0 179.150 1.590 40 30 ADEBRM N#CCc1cc([N+](=O)[O-])c([O-])cc1F 97447160 169102153 /nfs/dbraw/zinc/10/21/53/169102153.db2.gz SERPBXGAJXWWPX-UHFFFAOYSA-N -1 0 196.137 1.506 40 30 ADEBRM N#C[C@H](C(=O)[O-])c1ccccc1 2019380 169109767 /nfs/dbraw/zinc/10/97/67/169109767.db2.gz DKFPBXQCCCIWLC-QMMMGPOBSA-N -1 0 161.160 1.378 40 30 ADEBRM N#Cc1n[nH]c2ccc(C(=O)[O-])cc12 89195886 169114050 /nfs/dbraw/zinc/11/40/50/169114050.db2.gz BFOULEVCZBQRIV-UHFFFAOYSA-N -1 0 187.158 1.133 40 30 ADEBRM N#Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1 14985986 169114698 /nfs/dbraw/zinc/11/46/98/169114698.db2.gz GHUIBKBNBPSUTC-UHFFFAOYSA-N -1 0 192.130 1.165 40 30 in-vitro ADEBRM N#Cc1cc(/C=C/C(=O)[O-])ccc1F 6667104 169114841 /nfs/dbraw/zinc/11/48/41/169114841.db2.gz XJTMALWOBFWNIP-DUXPYHPUSA-N -1 0 191.161 1.795 40 30 ADEBRM N#Cc1cc(C(=O)[O-])ccc1[N+](=O)[O-] 199558062 169115484 /nfs/dbraw/zinc/11/54/84/169115484.db2.gz SWDLSOMGEKEXKQ-UHFFFAOYSA-N -1 0 192.130 1.165 40 30 ADEBRM N#Cc1cc(C(=O)[O-])c2ccccc2n1 14982557 169115490 /nfs/dbraw/zinc/11/54/90/169115490.db2.gz KMGKEMOFLRSBHM-UHFFFAOYSA-N -1 0 198.181 1.805 40 30 ADEBRM N#Cc1cc(/C=N/[O-])ccc1F 95917769 169115573 /nfs/dbraw/zinc/11/55/73/169115573.db2.gz XURKAMDMPSCECA-VZUCSPMQSA-N -1 0 164.139 1.505 40 30 ADEBRM N#Cc1cc(-c2ccncc2)c[n-]c1=O 155538 169116018 /nfs/dbraw/zinc/11/60/18/169116018.db2.gz SEQOYYYZFNJQSV-UHFFFAOYSA-N -1 0 197.197 1.309 40 30 ADEBRM N#Cc1cc(F)cc(CC(=O)[O-])c1 83137971 169116356 /nfs/dbraw/zinc/11/63/56/169116356.db2.gz HFSIYMXIVWZATL-UHFFFAOYSA-N -1 0 179.150 1.324 40 30 ADEBRM N#Cc1cc(F)cc([N+](=O)[O-])c1[O-] 225286183 169116438 /nfs/dbraw/zinc/11/64/38/169116438.db2.gz BNQXSASJVLEKFG-UHFFFAOYSA-N -1 0 182.110 1.311 40 30 ADEBRM N#Cc1cc([N+](=O)[O-])c([O-])cc1Cl 38996720 169118121 /nfs/dbraw/zinc/11/81/21/169118121.db2.gz CFNNBGJDCWYASS-UHFFFAOYSA-N -1 0 198.565 1.825 40 30 ADEBRM N#Cc1cc(O)c(Cl)cc1O 19075668 169118441 /nfs/dbraw/zinc/11/84/41/169118441.db2.gz AOVBRPXANMQGFD-UHFFFAOYSA-N -1 0 169.567 1.623 40 30 ADEBRM N#Cc1cc([N+](=O)[O-])ccc1C(=O)[O-] 75629385 169118875 /nfs/dbraw/zinc/11/88/75/169118875.db2.gz BLNXTHLTJNAHOI-UHFFFAOYSA-N -1 0 192.130 1.165 40 30 ADEBRM N#Cc1cc(O)cc2[nH]ccc12 43220644 169119012 /nfs/dbraw/zinc/11/90/12/169119012.db2.gz AUCRMXTVWCXBBK-UHFFFAOYSA-N -1 0 158.160 1.745 40 30 in-vitro ADEBRM N#Cc1ccc(/C(Cl)=N/[O-])cc1 33845408 169119457 /nfs/dbraw/zinc/11/94/57/169119457.db2.gz RNZZMDCGNWXWRB-FLIBITNWSA-N -1 0 180.594 1.933 40 30 ADEBRM N#Cc1ccc(Br)c(=O)[n-]1 98179775 169119854 /nfs/dbraw/zinc/11/98/54/169119854.db2.gz XAOJFQXRFSUQMB-UHFFFAOYSA-N -1 0 199.007 1.421 40 30 ADEBRM N#Cc1ccc(=O)[n-]c1-c1cccnc1 96510646 169119916 /nfs/dbraw/zinc/11/99/16/169119916.db2.gz HBYRKPYGXWWPQU-UHFFFAOYSA-N -1 0 197.197 1.309 40 30 ADEBRM N#Cc1ccc(/C=C\C(=O)[O-])cc1 6191816 169119925 /nfs/dbraw/zinc/11/99/25/169119925.db2.gz USVZQKYCNGNRBV-WAYWQWQTSA-N -1 0 173.171 1.656 40 30 ADEBRM N#Cc1ccc(C(=O)[O-])cc1C#N 39201778 169120107 /nfs/dbraw/zinc/12/01/07/169120107.db2.gz GZQLDZZFNMLNEN-UHFFFAOYSA-N -1 0 172.143 1.128 40 30 ADEBRM N#Cc1ccc(/C=C/C(=O)[O-])cc1F 83324722 169120492 /nfs/dbraw/zinc/12/04/92/169120492.db2.gz ZVPLASMVRCZTIS-DUXPYHPUSA-N -1 0 191.161 1.795 40 30 ADEBRM N#Cc1ccc(=O)[n-]c1-c1ccccc1 96510638 169120581 /nfs/dbraw/zinc/12/05/81/169120581.db2.gz HMCPBPSYGLMXQN-UHFFFAOYSA-N -1 0 196.209 1.914 40 30 ADEBRM N#Cc1ccc(Cl)nc1C(=O)[O-] 95098106 169122251 /nfs/dbraw/zinc/12/22/51/169122251.db2.gz CUBILUUJPWXTPJ-UHFFFAOYSA-N -1 0 182.566 1.305 40 30 ADEBRM N#Cc1ccc(=O)[n-]c1[C@H]1CCCO1 257197521 169122626 /nfs/dbraw/zinc/12/26/26/169122626.db2.gz CASMDPVGKZSBBG-MRVPVSSYSA-N -1 0 190.202 1.510 40 30 ADEBRM N#Cc1ccc(=O)[n-]c1[C@@H]1CCCO1 257197522 169122702 /nfs/dbraw/zinc/12/27/02/169122702.db2.gz CASMDPVGKZSBBG-QMMMGPOBSA-N -1 0 190.202 1.510 40 30 ADEBRM N#Cc1ccc2c([O-])cc(=O)[nH]c2c1 257197797 169123460 /nfs/dbraw/zinc/12/34/60/169123460.db2.gz JMDRXQINUAXXOR-UHFFFAOYSA-N -1 0 186.170 1.518 40 30 ADEBRM N#Cc1cccc([S-])c1 34368073 169123882 /nfs/dbraw/zinc/12/38/82/169123882.db2.gz QXUOTIAFDYTLHW-UHFFFAOYSA-N -1 0 135.191 1.847 40 30 in-vitro ADEBRM N#Cc1cccc(/C=C\C(=O)[O-])c1 4530123 169124364 /nfs/dbraw/zinc/12/43/64/169124364.db2.gz WEYFZKRRQZYAJI-PLNGDYQASA-N -1 0 173.171 1.656 40 30 ADEBRM N#Cc1cccc2cc(C(=O)[O-])[nH]c12 59193657 169125305 /nfs/dbraw/zinc/12/53/05/169125305.db2.gz KAEWOSJMEVABST-UHFFFAOYSA-N -1 0 186.170 1.738 40 30 ADEBRM N#Cc1cccc2[nH]nc(C(=O)[O-])c12 14986018 169125476 /nfs/dbraw/zinc/12/54/76/169125476.db2.gz XTNCDNOZENBPPA-UHFFFAOYSA-N -1 0 187.158 1.133 40 30 in-vitro ADEBRM N#Cc1ccccc1/C=N\[O-] 100468121 169125619 /nfs/dbraw/zinc/12/56/19/169125619.db2.gz PBMACDJMJFWTQR-POHAHGRESA-N -1 0 146.149 1.366 40 30 ADEBRM N#Cc1ccccc1/C=N/[O-] 8653190 169125913 /nfs/dbraw/zinc/12/59/13/169125913.db2.gz PBMACDJMJFWTQR-UXBLZVDNSA-N -1 0 146.149 1.366 40 30 ADEBRM N#Cc1ccccc1/C(Cl)=N/[O-] 211688586 169126123 /nfs/dbraw/zinc/12/61/23/169126123.db2.gz QFVFRSLQIGHBGN-FLIBITNWSA-N -1 0 180.594 1.933 40 30 ADEBRM N#Cc1cccn1CCCC(=O)[O-] 78405549 169127062 /nfs/dbraw/zinc/12/70/62/169127062.db2.gz REANXTHMNHADSV-UHFFFAOYSA-N -1 0 178.191 1.225 40 30 ADEBRM N#Cc1ccnc2[nH]cc(C(=O)[O-])c12 16678082 169127347 /nfs/dbraw/zinc/12/73/47/169127347.db2.gz RMWDOEYDAZDORR-UHFFFAOYSA-N -1 0 187.158 1.133 40 30 in-vitro ADEBRM N#Cc1cnc2c(C(=O)[O-])c[nH]c2c1 44712929 169128218 /nfs/dbraw/zinc/12/82/18/169128218.db2.gz XYLNXRPBXIKYFG-UHFFFAOYSA-N -1 0 187.158 1.133 40 30 in-vitro ADEBRM N#Cc1cnc(-c2ccccc2)[n-]c1=O 343498 169128316 /nfs/dbraw/zinc/12/83/16/169128316.db2.gz GPPZJCZWTPPMDD-UHFFFAOYSA-N -1 0 197.197 1.721 40 30 ADEBRM N#Cc1c[n-]c(=O)c(C(F)(F)F)c1 71244806 169128365 /nfs/dbraw/zinc/12/83/65/169128365.db2.gz FNZSFKPZFNKYBG-UHFFFAOYSA-N -1 0 188.108 1.678 40 30 ADEBRM N#Cc1c[n-]c2ccncc2c1=O 95534977 169128733 /nfs/dbraw/zinc/12/87/33/169128733.db2.gz BKCKNHQTLNDGGW-UHFFFAOYSA-N -1 0 171.159 1.207 40 30 ADEBRM N#Cc1c[n-]c2cccnc2c1=O 95534974 169128745 /nfs/dbraw/zinc/12/87/45/169128745.db2.gz YCHZKMHRQVLCRR-UHFFFAOYSA-N -1 0 171.159 1.207 40 30 ADEBRM N#Cc1cnc(C(F)F)c(C(=O)[O-])c1 96510554 169128754 /nfs/dbraw/zinc/12/87/54/169128754.db2.gz SIMHVUKUIYIDLH-UHFFFAOYSA-N -1 0 198.128 1.589 40 30 ADEBRM N#Cc1n[n-]n(C2CCCCC2)c1=O 5566765 169131682 /nfs/dbraw/zinc/13/16/82/169131682.db2.gz PDYXNUQRSUOAFT-UHFFFAOYSA-N -1 0 192.222 1.361 40 30 ADEBRM NC(=S)N=NCc1ccccc1F 19912109 169132905 /nfs/dbraw/zinc/13/29/05/169132905.db2.gz AAVLMTXPFUGOSG-WZUFQYTHSA-N -1 0 197.238 1.404 40 30 ADEBRM NN=C1[C@H]2CCC[C@@H]1CC(C(=O)[O-])C2 85399495 169234209 /nfs/dbraw/zinc/23/42/09/169234209.db2.gz CLMRIAFYVGCBCH-DHBOJHSNSA-N -1 0 196.250 1.212 40 30 ADEBRM [O-]/N=C/c1ccc(F)cc1O 100474954 169313529 /nfs/dbraw/zinc/31/35/29/169313529.db2.gz YTEUPNSPFUDNBK-RUDMXATFSA-N -1 0 155.128 1.339 40 30 ADEBRM [O-]/N=C/c1cc(F)c(F)cc1F 100477107 169313544 /nfs/dbraw/zinc/31/35/44/169313544.db2.gz OXRQCBOUXWHFPA-QDEBKDIKSA-N -1 0 175.109 1.912 40 30 ADEBRM [O-]/N=C/c1cccc(F)c1O 39125629 169313584 /nfs/dbraw/zinc/31/35/84/169313584.db2.gz MAAJZZAUYFIIQD-RUDMXATFSA-N -1 0 155.128 1.339 40 30 ADEBRM [O-]/N=C/c1c(O)ccc2ncccc12 85385421 169313627 /nfs/dbraw/zinc/31/36/27/169313627.db2.gz SJTCWAIKESGQDX-WUXMJOGZSA-N -1 0 188.186 1.749 40 30 ADEBRM [O-]/N=C/c1c(O)cccc1Cl 104104310 169313882 /nfs/dbraw/zinc/31/38/82/169313882.db2.gz GATJXNPYNIALRF-RUDMXATFSA-N -1 0 171.583 1.854 40 30 ADEBRM [O-]/N=C1\C/C(=N\O)c2ccccc21 18010481 169313902 /nfs/dbraw/zinc/31/39/02/169313902.db2.gz VPQPJUDANCCIRW-GFULKKFKSA-N -1 0 176.175 1.447 40 30 ADEBRM [O-]/N=C/c1ccc(F)cc1F 2507110 169313931 /nfs/dbraw/zinc/31/39/31/169313931.db2.gz SVCQIVUYSQKNAZ-ONNFQVAWSA-N -1 0 157.119 1.773 40 30 in-vitro ADEBRM [O-]/N=C1/C/C(=N/O)c2ccccc21 104375429 169314050 /nfs/dbraw/zinc/31/40/50/169314050.db2.gz VPQPJUDANCCIRW-WGEIWTTOSA-N -1 0 176.175 1.447 40 30 ADEBRM [O-]/N=C/c1cnn(-c2ccccc2)n1 5734761 169314248 /nfs/dbraw/zinc/31/42/48/169314248.db2.gz YEVBSIJRKZOGJB-YRNVUSSQSA-N -1 0 188.190 1.075 40 30 ADEBRM [O-]/N=C/c1nccc(C(F)(F)F)n1 85397211 169314293 /nfs/dbraw/zinc/31/42/93/169314293.db2.gz UPLDTHADPKBCAW-QDEBKDIKSA-N -1 0 191.112 1.304 40 30 ADEBRM [O-]/N=C/c1cc2c(cc1Cl)OCO2 8376350 169314333 /nfs/dbraw/zinc/31/43/33/169314333.db2.gz KPBGAKINUBWYNK-XCVCLJGOSA-N -1 0 199.593 1.877 40 30 ADEBRM [O-]/N=C/c1ccc(Br)o1 100356131 169314459 /nfs/dbraw/zinc/31/44/59/169314459.db2.gz IFWZXDMZYQEEFZ-XVNBXDOJSA-N -1 0 189.996 1.850 40 30 ADEBRM [O-]/N=C/c1ccc(F)c(F)c1F 100475047 169314571 /nfs/dbraw/zinc/31/45/71/169314571.db2.gz ZQZRUVBWUMUFNB-QDEBKDIKSA-N -1 0 175.109 1.912 40 30 ADEBRM [O-]/N=C\c1c(O)cccc1Cl 104104304 169314840 /nfs/dbraw/zinc/31/48/40/169314840.db2.gz GATJXNPYNIALRF-WTKPLQERSA-N -1 0 171.583 1.854 40 30 ADEBRM [O-]/N=C1\CCOc2c(F)cccc21 41201536 169314851 /nfs/dbraw/zinc/31/48/51/169314851.db2.gz OFOMMTJRFCSXNT-DHZHZOJOSA-N -1 0 181.166 1.787 40 30 in-vitro ADEBRM [O-]/N=C\c1cc(Cl)ccc1O 11957436 169315128 /nfs/dbraw/zinc/31/51/28/169315128.db2.gz FXAILOLNECSGMI-WTKPLQERSA-N -1 0 171.583 1.854 40 30 ADEBRM [O-]/N=C(\C=N/O)c1ccccc1 100468002 169315279 /nfs/dbraw/zinc/31/52/79/169315279.db2.gz MLXJSLOEWNSWKU-NULKZJHKSA-N -1 0 164.164 1.325 40 30 ADEBRM [O-]/N=C\c1ccc(F)cc1F 100240009 169315427 /nfs/dbraw/zinc/31/54/27/169315427.db2.gz SVCQIVUYSQKNAZ-WMZJFQQLSA-N -1 0 157.119 1.773 40 30 ADEBRM [O-]/N=C\C(Cl)(Cl)Cl 12417461 169315573 /nfs/dbraw/zinc/31/55/73/169315573.db2.gz BVHZGCQCZRDLJR-BHQIHCQQSA-N -1 0 162.403 1.817 40 30 ADEBRM O=C(/C=N\[O-])c1ccccc1[N+](=O)[O-] 4974811 169315933 /nfs/dbraw/zinc/31/59/33/169315933.db2.gz TZHGAMLYEAQWJC-UITAMQMPSA-N -1 0 194.146 1.238 40 30 ADEBRM O=C(/C=N\[O-])Nc1ccccc1 100057770 169316008 /nfs/dbraw/zinc/31/60/08/169316008.db2.gz UFNDNNCDEFJCHU-TWGQIWQCSA-N -1 0 164.164 1.085 40 30 ADEBRM O=C(/C=N\[O-])c1ccccc1 4536813 169316227 /nfs/dbraw/zinc/31/62/27/169316227.db2.gz MLNKXLRYCLKJSS-TWGQIWQCSA-N -1 0 149.149 1.329 40 30 ADEBRM O=C(/C=N/[O-])c1ccccc1[N+](=O)[O-] 104074564 169316715 /nfs/dbraw/zinc/31/67/15/169316715.db2.gz TZHGAMLYEAQWJC-WEVVVXLNSA-N -1 0 194.146 1.238 40 30 ADEBRM O=C(C=N[O-])c1ccccc1 254493202 169317200 /nfs/dbraw/zinc/31/72/00/169317200.db2.gz MLNKXLRYCLKJSS-UHFFFAOYSA-N -1 0 149.149 1.329 40 30 ADEBRM O=C(CC/C([O-])=N\O)c1ccccc1 44601773 169317413 /nfs/dbraw/zinc/31/74/13/169317413.db2.gz ALUCPBVOSSZCQS-UHFFFAOYSA-N -1 0 193.202 1.995 40 30 ADEBRM O=C([O-])/C=C\C(=O)c1ccc(F)cc1 31880835 169335244 /nfs/dbraw/zinc/33/52/44/169335244.db2.gz CMSWGWOQRTZZAS-WAYWQWQTSA-N -1 0 194.161 1.649 40 30 ADEBRM O=C([O-])/C=N/OCc1ccccc1 38529158 169335341 /nfs/dbraw/zinc/33/53/41/169335341.db2.gz RLNKZSXNEFJASD-UXBLZVDNSA-N -1 0 179.175 1.274 40 30 in-vitro ADEBRM O=C([O-])C1CC2(CC(=NO)C2)C1 26438553 169336536 /nfs/dbraw/zinc/33/65/36/169336536.db2.gz YZVQWWZNMKBEJH-UHFFFAOYSA-N -1 0 169.180 1.091 40 30 ADEBRM O=C([O-])C1C[C@@H]2CCC[C@H](C1)C2=NO 85399497 169336657 /nfs/dbraw/zinc/33/66/57/169336657.db2.gz QDCBCYFDEISDDF-DHBOJHSNSA-N -1 0 197.234 1.728 40 30 ADEBRM O=C([O-])C1C[C@@H]2CC[C@H](C1)C2=NO 85398740 169336892 /nfs/dbraw/zinc/33/68/92/169336892.db2.gz IXOSXXKNWHHVHV-MEKDEQNOSA-N -1 0 183.207 1.337 40 30 ADEBRM O=C([O-])C[C@@H]1CC2=C(CCCC2=O)O1 96526938 169342692 /nfs/dbraw/zinc/34/26/92/169342692.db2.gz SFIZCHBFAUXGBD-LURJTMIESA-N -1 0 196.202 1.257 40 30 ADEBRM O=C([O-])C[C@H]1CC2=C(CCCC2=O)O1 96526936 169343183 /nfs/dbraw/zinc/34/31/83/169343183.db2.gz SFIZCHBFAUXGBD-ZCFIWIBFSA-N -1 0 196.202 1.257 40 30 ADEBRM O=C([O-])[C@@H]1CCC/C(=N\O)C1 168508570 169346786 /nfs/dbraw/zinc/34/67/86/169346786.db2.gz JEPMCRBYRAYLIW-KITRQZPWSA-N -1 0 157.169 1.091 40 30 ADEBRM O=C([O-])[C@H]1CCC/C(=N\O)C1 168508388 169351925 /nfs/dbraw/zinc/35/19/25/169351925.db2.gz JEPMCRBYRAYLIW-GZNKVARCSA-N -1 0 157.169 1.091 40 30 ADEBRM O=C([O-])c1ccc(/N=C\[C@H]2CO2)cc1 17126106 169357602 /nfs/dbraw/zinc/35/76/02/169357602.db2.gz WEGIASLPACOVSN-BVBCSLMJSA-N -1 0 191.186 1.486 40 30 ADEBRM O=C([O-])c1ccc(/N=C/[C@H]2CO2)cc1 6512255 169357618 /nfs/dbraw/zinc/35/76/18/169357618.db2.gz WEGIASLPACOVSN-WUFUFFIZSA-N -1 0 191.186 1.486 40 30 ADEBRM O=C([O-])c1ccc(F)c(CS)c1 62766962 169357746 /nfs/dbraw/zinc/35/77/46/169357746.db2.gz GEEAXXYHPNKQQZ-UHFFFAOYSA-N -1 0 186.207 1.954 40 30 ADEBRM O=C([O-])c1ccc(/N=C/[C@@H]2CO2)cc1 5664857 169357906 /nfs/dbraw/zinc/35/79/06/169357906.db2.gz WEGIASLPACOVSN-JTTRITNRSA-N -1 0 191.186 1.486 40 30 ADEBRM O=C([O-])c1ccc(/N=C\[C@@H]2CO2)cc1 17126104 169357968 /nfs/dbraw/zinc/35/79/68/169357968.db2.gz WEGIASLPACOVSN-QQCYMQAYSA-N -1 0 191.186 1.486 40 30 ADEBRM O=C([O-])c1coc(CS)c1 51329703 169360487 /nfs/dbraw/zinc/36/04/87/169360487.db2.gz XYDMSIPPBRFXFM-UHFFFAOYSA-N -1 0 158.178 1.408 40 30 ADEBRM O=C1C=C2C[C@@H](C(=O)[O-])C[C@@H]2CC1 217913937 169366563 /nfs/dbraw/zinc/36/65/63/169366563.db2.gz FEPHTIKSFNUEPC-XPUUQOCRSA-N -1 0 180.203 1.387 40 30 ADEBRM O=C1C=C2C[C@@H](C(=O)[O-])C[C@H]2CC1 217914084 169366692 /nfs/dbraw/zinc/36/66/92/169366692.db2.gz FEPHTIKSFNUEPC-SVRRBLITSA-N -1 0 180.203 1.387 40 30 ADEBRM O=C1C=C2C[C@H](C(=O)[O-])C[C@@H]2CC1 217913893 169366792 /nfs/dbraw/zinc/36/67/92/169366792.db2.gz FEPHTIKSFNUEPC-POYBYMJQSA-N -1 0 180.203 1.387 40 30 ADEBRM O=C1C=C2C[C@H](C(=O)[O-])C[C@H]2CC1 217914000 169367056 /nfs/dbraw/zinc/36/70/56/169367056.db2.gz FEPHTIKSFNUEPC-HTRCEHHLSA-N -1 0 180.203 1.387 40 30 ADEBRM O=[N+]([O-])C1=C([O-])c2ccccc2CC1 101035886 169393591 /nfs/dbraw/zinc/39/35/91/169393591.db2.gz AFWGQFSYASSTII-SECBINFHSA-N -1 0 191.186 1.461 40 30 ADEBRM O=[N+]([O-])C1=C([O-])c2ccccc2CC1 101035888 169393666 /nfs/dbraw/zinc/39/36/66/169393666.db2.gz AFWGQFSYASSTII-VIFPVBQESA-N -1 0 191.186 1.461 40 30 ADEBRM O=CC12CCC(C(=O)[O-])(CC1)CC2 66354246 169395781 /nfs/dbraw/zinc/39/57/81/169395781.db2.gz AHSDEYBYYPKZGA-UHFFFAOYSA-N -1 0 182.219 1.611 40 30 ADEBRM O=CC=C([O-])c1ccccc1 95531993 169396560 /nfs/dbraw/zinc/39/65/60/169396560.db2.gz HCSDAMGBOVWGEO-UHFFFAOYSA-N -1 0 148.161 1.458 40 30 ADEBRM O=CC=C([O-])c1ccc(F)cc1 88604398 169396563 /nfs/dbraw/zinc/39/65/63/169396563.db2.gz UXKFLSXOHXARBU-UHFFFAOYSA-N -1 0 166.151 1.597 40 30 ADEBRM Cc1ccc(C#N)c(S(=O)(=O)[O-])c1 1688181 171000486 /nfs/dbraw/zinc/00/04/86/171000486.db2.gz XFGRBNLCEZKJSN-UHFFFAOYSA-N -1 0 197.215 1.113 40 30 ADEBRM O=C([O-])C(/C=C/c1ccccc1)=N\O 1733670 171002438 /nfs/dbraw/zinc/00/24/38/171002438.db2.gz FURXOHUZNFJLBQ-FKTQTOOFSA-N -1 0 191.186 1.615 40 30 ADEBRM N#C[C@@H](C(=O)[O-])c1ccccc1 2019379 171003546 /nfs/dbraw/zinc/00/35/46/171003546.db2.gz DKFPBXQCCCIWLC-MRVPVSSYSA-N -1 0 161.160 1.378 40 30 ADEBRM O=C([O-])c1ccccc1/C=N\O 4742629 171013844 /nfs/dbraw/zinc/01/38/44/171013844.db2.gz VLRVPJCWMLBRTQ-UITAMQMPSA-N -1 0 165.148 1.193 40 30 ADEBRM S=C([S-])NN1CCCC1 5841032 171018609 /nfs/dbraw/zinc/01/86/09/171018609.db2.gz BHMARGUMXFEJHW-UHFFFAOYSA-N -1 0 162.283 1.213 40 30 ADEBRM [O-]/N=C(Cl)\C(=N/O)c1ccccc1 6343864 171019917 /nfs/dbraw/zinc/01/99/17/171019917.db2.gz FARFIAJORVWDPE-BDLVGCLISA-N -1 0 198.609 1.891 40 30 ADEBRM N#Cc1c(F)ccc([O-])c1F 10336047 171023228 /nfs/dbraw/zinc/02/32/28/171023228.db2.gz WLFQTXFMBOXKBD-UHFFFAOYSA-N -1 0 155.103 1.542 40 30 ADEBRM O=C([O-])C(=O)/C=C\c1ccccc1 13509322 171027173 /nfs/dbraw/zinc/02/71/73/171027173.db2.gz YQOUMBVFEWZLME-SREVYHEPSA-N -1 0 176.171 1.354 40 30 ADEBRM O=C([O-])C(/C=C/c1ccccc1)=N/O 17147385 171031010 /nfs/dbraw/zinc/03/10/10/171031010.db2.gz FURXOHUZNFJLBQ-RXUIJTJXSA-N -1 0 191.186 1.615 40 30 ADEBRM O=C([O-])C(/C=C\c1ccccc1)=N/O 17147384 171031100 /nfs/dbraw/zinc/03/11/00/171031100.db2.gz FURXOHUZNFJLBQ-SXWITGCCSA-N -1 0 191.186 1.615 40 30 ADEBRM N#CC(C#N)=N[N-]c1cccnc1 17149620 171031197 /nfs/dbraw/zinc/03/11/97/171031197.db2.gz YOMBXXSZAZAMCH-OUKQBFOZSA-N -1 0 171.163 1.581 40 30 ADEBRM O=C([O-])CC/C(=N/O)c1ccccc1 16982765 171031350 /nfs/dbraw/zinc/03/13/50/171031350.db2.gz QEBFDSLTQPOGBG-LUAWRHEFSA-N -1 0 193.202 1.730 40 30 ADEBRM CCCC=NNc1nc(=O)cc(C)[nH]1 17354012 171031990 /nfs/dbraw/zinc/03/19/90/171031990.db2.gz SCUVALLYEMXGDP-YHYXMXQVSA-N -1 0 194.238 1.276 40 30 ADEBRM CCCC=NNc1nc(=O)cc(C)[nH]1 17354013 171032119 /nfs/dbraw/zinc/03/21/19/171032119.db2.gz SCUVALLYEMXGDP-BJMVGYQFSA-N -1 0 194.238 1.276 40 30 ADEBRM N#CCCOC(=O)c1ccc(O)cc1 19075457 171032597 /nfs/dbraw/zinc/03/25/97/171032597.db2.gz IBUXCPXHCBQFMQ-UHFFFAOYSA-N -1 0 191.186 1.463 40 30 ADEBRM N#Cc1ccccc1OCCC(=O)[O-] 19385425 171034610 /nfs/dbraw/zinc/03/46/10/171034610.db2.gz GEPCGEWQELOJMC-UHFFFAOYSA-N -1 0 191.186 1.412 40 30 ADEBRM Cc1ccccc1C[C@H](C#N)C(=O)[O-] 19730223 171036236 /nfs/dbraw/zinc/03/62/36/171036236.db2.gz UQBQUSZVVRQDAU-SNVBAGLBSA-N -1 0 189.214 1.762 40 30 ADEBRM Cc1ccccc1C[C@@H](C#N)C(=O)[O-] 19730222 171036284 /nfs/dbraw/zinc/03/62/84/171036284.db2.gz UQBQUSZVVRQDAU-JTQLQIEISA-N -1 0 189.214 1.762 40 30 ADEBRM O=C([O-])C[C@H]1C[C@@H]1CS 22000519 171040986 /nfs/dbraw/zinc/04/09/86/171040986.db2.gz QDWLLOOCVICSGN-RFZPGFLSSA-N -1 0 146.211 1.027 40 30 ADEBRM O=C([O-])C[C@@H]1C[C@@H]1CS 22000515 171041157 /nfs/dbraw/zinc/04/11/57/171041157.db2.gz QDWLLOOCVICSGN-CRCLSJGQSA-N -1 0 146.211 1.027 40 30 ADEBRM O=C([O-])C[C@H]1C[C@H]1CS 22000525 171041171 /nfs/dbraw/zinc/04/11/71/171041171.db2.gz QDWLLOOCVICSGN-UHNVWZDZSA-N -1 0 146.211 1.027 40 30 ADEBRM O=C([O-])C[C@@H]1C[C@H]1CS 22000522 171041327 /nfs/dbraw/zinc/04/13/27/171041327.db2.gz QDWLLOOCVICSGN-WHFBIAKZSA-N -1 0 146.211 1.027 40 30 ADEBRM N#Cc1c(-c2ccccc2)[n-][nH]c1=O 26476220 171045172 /nfs/dbraw/zinc/04/51/72/171045172.db2.gz ZRNGHLFYWKAABI-UHFFFAOYSA-N -1 0 185.186 1.654 40 30 ADEBRM O=C([O-])CO/N=C/c1cccc(F)c1 68892493 171050508 /nfs/dbraw/zinc/05/05/08/171050508.db2.gz UKWZGYJBDVBUJM-VZUCSPMQSA-N -1 0 197.165 1.261 40 30 ADEBRM O=C([O-])CO/N=C/c1ccc(F)cc1 68892602 171050918 /nfs/dbraw/zinc/05/09/18/171050918.db2.gz HFMNVUQGFFDJML-VZUCSPMQSA-N -1 0 197.165 1.261 40 30 ADEBRM O=C([O-])CO/N=C/c1ccccc1F 68892444 171050945 /nfs/dbraw/zinc/05/09/45/171050945.db2.gz HMRKGADJOOJFQP-VZUCSPMQSA-N -1 0 197.165 1.261 40 30 ADEBRM N#Cc1ccc([S-])c(C#N)c1 34368076 171054852 /nfs/dbraw/zinc/05/48/52/171054852.db2.gz ZNNKUORNMBXZLO-UHFFFAOYSA-N -1 0 160.201 1.719 40 30 ADEBRM N#Cc1ncccc1[S-] 34477781 171055578 /nfs/dbraw/zinc/05/55/78/171055578.db2.gz LCKLLBKKFAFFKN-UHFFFAOYSA-N -1 0 136.179 1.242 40 30 in-vitro ADEBRM N#Cc1c([O-])cccc1[N+](=O)[O-] 39238653 171077438 /nfs/dbraw/zinc/07/74/38/171077438.db2.gz QFZZIZQQRXJMGN-UHFFFAOYSA-N -1 0 164.120 1.172 40 30 ADEBRM N#CC=C([O-])c1ccccc1C#N 44563798 171090699 /nfs/dbraw/zinc/09/06/99/171090699.db2.gz NIHZMKXVLNKCOY-UHFFFAOYSA-N -1 0 170.171 1.655 40 30 ADEBRM CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C=O 72207020 171110273 /nfs/dbraw/zinc/11/02/73/171110273.db2.gz JNULWAKHWPQJGC-XVKPBYJWSA-N -1 0 184.235 1.712 40 30 ADEBRM CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C=O 72207022 171110278 /nfs/dbraw/zinc/11/02/78/171110278.db2.gz JNULWAKHWPQJGC-OIBJUYFYSA-N -1 0 184.235 1.712 40 30 ADEBRM N#Cc1c(F)ccc(C(=O)[O-])c1F 75927060 171115479 /nfs/dbraw/zinc/11/54/79/171115479.db2.gz JCPGMDKZYAHBAC-UHFFFAOYSA-N -1 0 183.113 1.535 40 30 ADEBRM Cc1ccc(C#N)c(C(=O)[O-])c1 85652781 171132596 /nfs/dbraw/zinc/13/25/96/171132596.db2.gz OCAHEQHAKMABCT-UHFFFAOYSA-N -1 0 161.160 1.565 40 30 ADEBRM N#CC(C#N)=C([O-])c1ccc(F)cc1 88329510 171133143 /nfs/dbraw/zinc/13/31/43/171133143.db2.gz GIWRNUCARIVKIN-UHFFFAOYSA-N -1 0 188.161 1.672 40 30 ADEBRM N#CC1(c2cccc(C(=O)[O-])c2)CC1 90411583 171133751 /nfs/dbraw/zinc/13/37/51/171133751.db2.gz PVBYCSQRUNOEMD-UHFFFAOYSA-N -1 0 187.198 1.940 40 30 ADEBRM [O-]/N=C(/C=N/O)c1ccccc1 95953054 171141438 /nfs/dbraw/zinc/14/14/38/171141438.db2.gz MLXJSLOEWNSWKU-BXXMFMFASA-N -1 0 164.164 1.325 40 30 ADEBRM O=C([O-])C[C@@]1(CS)C[C@H]1F 98181779 171143015 /nfs/dbraw/zinc/14/30/15/171143015.db2.gz DKZBZWHPRRJLSU-INEUFUBQSA-N -1 0 164.201 1.119 40 30 ADEBRM O=C([O-])C[C@@]1(CS)C[C@@H]1F 98181778 171143111 /nfs/dbraw/zinc/14/31/11/171143111.db2.gz DKZBZWHPRRJLSU-UJURSFKZSA-N -1 0 164.201 1.119 40 30 ADEBRM O=C([O-])C[C@]1(CS)C[C@H]1F 98181777 171143129 /nfs/dbraw/zinc/14/31/29/171143129.db2.gz DKZBZWHPRRJLSU-XINAWCOVSA-N -1 0 164.201 1.119 40 30 ADEBRM O=C([O-])C[C@]1(CS)C[C@@H]1F 98181776 171143196 /nfs/dbraw/zinc/14/31/96/171143196.db2.gz DKZBZWHPRRJLSU-NJGYIYPDSA-N -1 0 164.201 1.119 40 30 ADEBRM Cc1ccccc1NC(=O)/C=N\[O-] 100107636 171143817 /nfs/dbraw/zinc/14/38/17/171143817.db2.gz XLFBDBCQQNVKHU-POHAHGRESA-N -1 0 178.191 1.394 40 30 ADEBRM O=C(/C(Cl)=N\[O-])c1ccccc1 100195366 171144239 /nfs/dbraw/zinc/14/42/39/171144239.db2.gz UTZRQMJFOAZBOW-CSKARUKUSA-N -1 0 183.594 1.896 40 30 ADEBRM O=C([O-])C(O)=CC(=O)c1cccs1 100440634 171145055 /nfs/dbraw/zinc/14/50/55/171145055.db2.gz HTBXLUKKKPUQOZ-XQRVVYSFSA-N -1 0 198.199 1.457 40 30 ADEBRM [O-]/N=C(Cl)/C(=N\O)c1ccccc1 102780205 171146468 /nfs/dbraw/zinc/14/64/68/171146468.db2.gz FARFIAJORVWDPE-DEFDFUCDSA-N -1 0 198.609 1.891 40 30 ADEBRM [O-]/N=C/C(F)(F)F 113430465 171154546 /nfs/dbraw/zinc/15/45/46/171154546.db2.gz AGXIAHLLNDREAE-LZCJLJQNSA-N -1 0 113.038 1.009 40 30 ADEBRM N#CCC(=O)c1ccc([O-])cc1F 116505791 171155891 /nfs/dbraw/zinc/15/58/91/171155891.db2.gz QRXCPYUGYGZRHX-UHFFFAOYSA-N -1 0 179.150 1.628 40 30 ADEBRM C=C[C@H]1OCCC[C@@H]1C(=O)[O-] 238856036 171157308 /nfs/dbraw/zinc/15/73/08/171157308.db2.gz UQUWZDWOUCGBFS-NKWVEPMBSA-N -1 0 156.181 1.052 40 30 ADEBRM C=C[C@@H]1OCCC[C@H]1C(=O)[O-] 238856039 171157326 /nfs/dbraw/zinc/15/73/26/171157326.db2.gz UQUWZDWOUCGBFS-RQJHMYQMSA-N -1 0 156.181 1.052 40 30 ADEBRM C=C[C@@H]1OCCC[C@@H]1C(=O)[O-] 238856034 171157615 /nfs/dbraw/zinc/15/76/15/171157615.db2.gz UQUWZDWOUCGBFS-BQBZGAKWSA-N -1 0 156.181 1.052 40 30 ADEBRM N#C/C(=N/[O-])C(=O)c1ccccc1 148076120 171161280 /nfs/dbraw/zinc/16/12/80/171161280.db2.gz UYHIABRJWZMTSW-FLIBITNWSA-N -1 0 174.159 1.223 40 30 ADEBRM [O-]/N=C(Cl)/C(Cl)=N\O 103643031 171163769 /nfs/dbraw/zinc/16/37/69/171163769.db2.gz KTQVJAPIQPIIPF-SOSXVSKCSA-N -1 0 156.956 1.039 40 30 ADEBRM O=C([O-])CO/N=C/c1ccccc1 3217914 171163897 /nfs/dbraw/zinc/16/38/97/171163897.db2.gz LJKLAUKCFUAGQZ-UXBLZVDNSA-N -1 0 179.175 1.122 40 30 ADEBRM N#C/C(=N/[O-])c1nc2ccccc2[nH]1 13477558 171166809 /nfs/dbraw/zinc/16/68/09/171166809.db2.gz ISXHVGIAEHZKKT-JYRVWZFOSA-N -1 0 186.174 1.265 40 30 ADEBRM O=C1C=C([O-])c2cccc(O)c2C1=O 13135984 171167119 /nfs/dbraw/zinc/16/71/19/171167119.db2.gz VYGYXAIGQZWAQC-UHFFFAOYSA-N -1 0 190.154 1.213 40 30 biogenic,in-vitro ADEBRM O=C([O-])[C@]12CC[C@H](C/C1=N\O)C2 217764548 171181593 /nfs/dbraw/zinc/18/15/93/171181593.db2.gz DEDNFXSNQSQNEG-WWMXNTEHSA-N -1 0 169.180 1.091 40 30 ADEBRM N#CC(=N\[O-])/C(=N\O)c1ccccc1 216820770 171181760 /nfs/dbraw/zinc/18/17/60/171181760.db2.gz OMQXRBPFXVXZMI-OJOCYUAFSA-N -1 0 189.174 1.219 40 30 ADEBRM CCC1(C(=O)[O-])CCC(=NO)CC1 217635622 171181848 /nfs/dbraw/zinc/18/18/48/171181848.db2.gz SVCXHKLTFFEEMH-UHFFFAOYSA-N -1 0 185.223 1.872 40 30 ADEBRM O=C([O-])[C@@]12CC[C@@H](C/C1=N\O)C2 217764632 171181901 /nfs/dbraw/zinc/18/19/01/171181901.db2.gz DEDNFXSNQSQNEG-KKXJSJSASA-N -1 0 169.180 1.091 40 30 ADEBRM O=C(/C(Cl)=N/[O-])c1ccc(O)cc1 95851627 171185738 /nfs/dbraw/zinc/18/57/38/171185738.db2.gz YHOOPWNLHRKWEM-NTMALXAHSA-N -1 0 199.593 1.601 40 30 ADEBRM C=C[C@H]1OCCC[C@H]1C(=O)[O-] 238856038 171186324 /nfs/dbraw/zinc/18/63/24/171186324.db2.gz UQUWZDWOUCGBFS-RNFRBKRXSA-N -1 0 156.181 1.052 40 30 ADEBRM N#CC(=N[O-])c1nc2ccccc2[nH]1 252612434 171187248 /nfs/dbraw/zinc/18/72/48/171187248.db2.gz ISXHVGIAEHZKKT-UHFFFAOYSA-N -1 0 186.174 1.265 40 30 ADEBRM CC(=O)C(=N[O-])C(=O)c1ccccc1 254905303 171187498 /nfs/dbraw/zinc/18/74/98/171187498.db2.gz JVPIIQSFMRUIAP-UHFFFAOYSA-N -1 0 191.186 1.289 40 30 ADEBRM C=C(Br)CCC(=O)[O-] 39398529 171188671 /nfs/dbraw/zinc/18/86/71/171188671.db2.gz QXZAZTDXCREZPW-UHFFFAOYSA-N -1 0 179.013 1.760 40 30 ADEBRM Cc1ccccc1C#CC(=O)[O-] 39279184 171188781 /nfs/dbraw/zinc/18/87/81/171188781.db2.gz VRKGBSGNFQZBLU-UHFFFAOYSA-N -1 0 160.172 1.431 40 30 ADEBRM O=C([O-])C#Cc1c(F)cccc1F 47218886 171192940 /nfs/dbraw/zinc/19/29/40/171192940.db2.gz KLMLJGDOZADQLN-UHFFFAOYSA-N -1 0 182.125 1.401 40 30 ADEBRM CC(=O)Nc1nnc(N=[N+]=[N-])[n-]1 90366823 171197028 /nfs/dbraw/zinc/19/70/28/171197028.db2.gz CSBCNERZBNYCGG-UHFFFAOYSA-N -1 0 167.132 1.354 40 30 ADEBRM O=C([O-])C#Cc1cc2cnccc2o1 96509848 171198761 /nfs/dbraw/zinc/19/87/61/171198761.db2.gz LSGAUURZIPMKIJ-UHFFFAOYSA-N -1 0 187.154 1.264 40 30 ADEBRM C=C[C@@](O)(CC(=O)[O-])C1CCCC1 63772386 171198974 /nfs/dbraw/zinc/19/89/74/171198974.db2.gz FWCDUHQGYRQKEB-SNVBAGLBSA-N -1 0 184.235 1.568 40 30 ADEBRM O=C([O-])C#Cc1ccccc1F 8764143 171205890 /nfs/dbraw/zinc/20/58/90/171205890.db2.gz STVAOWAAIBCKAN-UHFFFAOYSA-N -1 0 164.135 1.262 40 30 ADEBRM O=C([O-])C#Cc1ccccc1Cl 346139 171206777 /nfs/dbraw/zinc/20/67/77/171206777.db2.gz GDEUUQMXXWFQTB-UHFFFAOYSA-N -1 0 180.590 1.776 40 30 ADEBRM C=C[C@@](C)(C(=O)[O-])C(C)C 1767675 171207184 /nfs/dbraw/zinc/20/71/84/171207184.db2.gz SFJVGRRERXPSHN-MRVPVSSYSA-N -1 0 142.198 1.919 40 30 ADEBRM C=C[C@](C)(C(=O)[O-])C(C)C 2032060 171208121 /nfs/dbraw/zinc/20/81/21/171208121.db2.gz SFJVGRRERXPSHN-QMMMGPOBSA-N -1 0 142.198 1.919 40 30 ADEBRM N#Cc1c([O-])ccc(F)c1F 26522326 171212021 /nfs/dbraw/zinc/21/20/21/171212021.db2.gz RBEFTDOWLXTNFB-UHFFFAOYSA-N -1 0 155.103 1.542 40 30 ADEBRM [O-]/N=C/C(Cl)(Cl)Cl 100468109 171215487 /nfs/dbraw/zinc/21/54/87/171215487.db2.gz BVHZGCQCZRDLJR-LZCJLJQNSA-N -1 0 162.403 1.817 40 30 ADEBRM O=C([O-])C#Cc1cc(Cl)cs1 85396972 171223317 /nfs/dbraw/zinc/22/33/17/171223317.db2.gz IFUPPHWMGUHGCU-UHFFFAOYSA-N -1 0 186.619 1.838 40 30 ADEBRM O=[N+]([O-])c1ccc(F)c(C=N[O-])c1 257352317 344941621 /nfs/dbraw/zinc/94/16/21/344941621.db2.gz KLIBWMFALMLVHM-UHFFFAOYSA-N -1 0 184.126 1.542 40 30 ADEBRM [O-]N=Cc1cccc(F)c1O 257352561 344941639 /nfs/dbraw/zinc/94/16/39/344941639.db2.gz MAAJZZAUYFIIQD-UHFFFAOYSA-N -1 0 155.128 1.339 40 30 ADEBRM CN(C)C=NC(=O)c1ccccc1[O-] 257351888 344941644 /nfs/dbraw/zinc/94/16/44/344941644.db2.gz HRSJTXQRPZEJRZ-UHFFFAOYSA-N -1 0 192.218 1.122 40 30 ADEBRM O=C1C=C([O-])C2=C(CCCC2)C1=O 5413392 207351424 /nfs/dbraw/zinc/35/14/24/207351424.db2.gz XECVFSSPCJTNMH-UHFFFAOYSA-N -1 0 178.187 1.451 40 30 ADEBRM [O-]/N=C(\Cl)c1cccc(O)c1 211692467 229148407 /nfs/dbraw/zinc/14/84/07/229148407.db2.gz NUVDZTDJQWFFLH-CLFYSBASSA-N -1 0 171.583 1.767 40 30 ADEBRM N#Cc1ccc(C(=O)[O-])c([N+](=O)[O-])c1 104458567 269959569 /nfs/dbraw/zinc/95/95/69/269959569.db2.gz MCPBXHDZDUBSBC-UHFFFAOYSA-N -1 0 192.130 1.165 40 30 ADEBRM N#CC=C([O-])c1ccccc1[N+](=O)[O-] 173455 342931036 /nfs/dbraw/zinc/93/10/36/342931036.db2.gz WHJVFNZAENXWGO-UHFFFAOYSA-N -1 0 190.158 1.691 40 30 ADEBRM O=C(/C=N/[O-])c1ccc(F)cc1 331063 342933667 /nfs/dbraw/zinc/93/36/67/342933667.db2.gz FTSKJDZBOFFAKJ-BJMVGYQFSA-N -1 0 167.139 1.468 40 30 ADEBRM Cc1ccc(NN=CC(=O)[O-])cc1 1559684 342947410 /nfs/dbraw/zinc/94/74/10/342947410.db2.gz LASQHPNRSGTWLS-UXBLZVDNSA-N -1 0 178.191 1.477 40 30 ADEBRM CC#CCCCCC(=O)[O-] 1599859 342950834 /nfs/dbraw/zinc/95/08/34/342950834.db2.gz ZRKZAXDHUVSRTO-UHFFFAOYSA-N -1 0 140.182 1.655 40 30 ADEBRM Cc1cc(C(=O)[O-])c(C#N)c(Cl)n1 1712916 342961191 /nfs/dbraw/zinc/96/11/91/342961191.db2.gz PGMYOKRRXJGFAK-UHFFFAOYSA-N -1 0 196.593 1.613 40 30 ADEBRM CN(C)/N=C/c1ccccc1C(=O)[O-] 1757736 342963695 /nfs/dbraw/zinc/96/36/95/342963695.db2.gz WWWUSBXBPTYCHO-YRNVUSSQSA-N -1 0 192.218 1.280 40 30 ADEBRM CN(C)/N=C/c1ccc(C(=O)[O-])cc1 1757733 342963783 /nfs/dbraw/zinc/96/37/83/342963783.db2.gz IFFZFNUUKJLEST-YRNVUSSQSA-N -1 0 192.218 1.280 40 30 ADEBRM CCCCCCC[C@H](O)C(=O)[O-] 2508103 342972937 /nfs/dbraw/zinc/97/29/37/342972937.db2.gz BTJFTHOOADNOOS-QMMMGPOBSA-N -1 0 174.240 1.792 40 30 in-vitro ADEBRM CC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])/C(=N/O)C2 4137191 342987720 /nfs/dbraw/zinc/98/77/20/342987720.db2.gz RUXKABJRHSLBTR-ULHYPVSZSA-N -1 0 197.234 1.728 40 30 ADEBRM CN(C)/N=C\c1ccccc1C(=O)[O-] 5339665 343001020 /nfs/dbraw/zinc/00/10/20/343001020.db2.gz WWWUSBXBPTYCHO-XFFZJAGNSA-N -1 0 192.218 1.280 40 30 ADEBRM CC/C(=N\[O-])c1cc(OC)ccc1O 5414723 343002353 /nfs/dbraw/zinc/00/23/53/343002353.db2.gz PWCAMXXMOYQTSX-PKNBQFBNSA-N -1 0 195.218 1.989 40 30 ADEBRM Cc1ccc(NN=CC(=O)[O-])cc1 5439668 343002798 /nfs/dbraw/zinc/00/27/98/343002798.db2.gz LASQHPNRSGTWLS-POHAHGRESA-N -1 0 178.191 1.477 40 30 ADEBRM Cc1ccc(C[C@H](S)C(=O)[O-])cc1 5547581 343004868 /nfs/dbraw/zinc/00/48/68/343004868.db2.gz IVTSDKMTFMCECM-VIFPVBQESA-N -1 0 196.271 1.921 40 30 ADEBRM Cc1cccc(C[C@H](S)C(=O)[O-])c1 5546224 343004876 /nfs/dbraw/zinc/00/48/76/343004876.db2.gz BUMQZDMLWMQOIX-VIFPVBQESA-N -1 0 196.271 1.921 40 30 ADEBRM Cc1cccc(C[C@@H](S)C(=O)[O-])c1 5546226 343004966 /nfs/dbraw/zinc/00/49/66/343004966.db2.gz BUMQZDMLWMQOIX-SECBINFHSA-N -1 0 196.271 1.921 40 30 ADEBRM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2C 8320504 343018280 /nfs/dbraw/zinc/01/82/80/343018280.db2.gz BQQHGVPYLAFXOT-LUAWRHEFSA-N -1 0 190.202 1.150 40 30 ADEBRM Cc1ccc(C)c(NC(=O)/C=N\[O-])c1 12417629 343031025 /nfs/dbraw/zinc/03/10/25/343031025.db2.gz KNKJIFOQFOHKRI-WDZFZDKYSA-N -1 0 192.218 1.702 40 30 ADEBRM Cc1[n-]c(=O)c(C#N)c(C)c1N=O 16249492 343043463 /nfs/dbraw/zinc/04/34/63/343043463.db2.gz NGYNFMVFZQSULY-UHFFFAOYSA-N -1 0 177.163 1.674 40 30 ADEBRM Cc1[n-]n(-c2ccccc2)c(=O)c1C#N 16249381 343043590 /nfs/dbraw/zinc/04/35/90/343043590.db2.gz FPEGNFYFRUCYGT-UHFFFAOYSA-N -1 0 199.213 1.758 40 30 ADEBRM CCCCC/C(=N/[O-])C(C)=O 16892262 343044670 /nfs/dbraw/zinc/04/46/70/343044670.db2.gz CVRXVGUWTKLMFD-HJWRWDBZSA-N -1 0 157.213 1.986 40 30 ADEBRM CCC/C(=N/[O-])C(=O)OCC 16951568 343045113 /nfs/dbraw/zinc/04/51/13/343045113.db2.gz DQWMCYRFSUZYJX-VURMDHGXSA-N -1 0 159.185 1.180 40 30 ADEBRM CCC(C)=NNc1nc(=O)cc(C)[nH]1 17354011 343046417 /nfs/dbraw/zinc/04/64/17/343046417.db2.gz YMQFMTLSLUSZMM-WUXMJOGZSA-N -1 0 194.238 1.276 40 30 ADEBRM Cc1cc(=O)[n-]c(N=NCC(C)C)n1 17352406 343046425 /nfs/dbraw/zinc/04/64/25/343046425.db2.gz TXSXLZCDJHTVGF-YHYXMXQVSA-N -1 0 194.238 1.132 40 30 ADEBRM Cc1cccc2c(=O)c(C#N)c[n-]c12 19507226 343056486 /nfs/dbraw/zinc/05/64/86/343056486.db2.gz MRVAPQVMJIMWNH-UHFFFAOYSA-N -1 0 184.198 1.708 40 30 ADEBRM Cc1ccc(C[C@H](C#N)C(=O)[O-])cc1 19730227 343059036 /nfs/dbraw/zinc/05/90/36/343059036.db2.gz JAZNZGZHFNAQEJ-SNVBAGLBSA-N -1 0 189.214 1.762 40 30 ADEBRM C=CC[C@H](C(=O)[O-])C(C)C 33835884 343106860 /nfs/dbraw/zinc/10/68/60/343106860.db2.gz ALEBWLNVINEYCZ-ZETCQYMHSA-N -1 0 142.198 1.919 40 30 ADEBRM C[C@H](C#N)CCC(=O)[O-] 34016751 343108993 /nfs/dbraw/zinc/10/89/93/343108993.db2.gz XRUKRHLZDVJJSX-YFKPBYRVSA-N -1 0 127.143 1.011 40 30 ADEBRM Cc1cccc(C#CC(=O)[O-])c1 39318089 343210376 /nfs/dbraw/zinc/21/03/76/343210376.db2.gz PWIGZCSOWROFGW-UHFFFAOYSA-N -1 0 160.172 1.431 40 30 ADEBRM CCCC[C@H](C)C#CC(=O)[O-] 44135245 343261503 /nfs/dbraw/zinc/26/15/03/343261503.db2.gz NGTJRVWUQOMKPH-QMMMGPOBSA-N -1 0 154.209 1.901 40 30 ADEBRM CC#CCOc1ccc(C(=O)[O-])cc1 51662185 343290521 /nfs/dbraw/zinc/29/05/21/343290521.db2.gz POHPBKCZMFMFRJ-UHFFFAOYSA-N -1 0 190.198 1.787 40 30 ADEBRM CC(C=O)=C([O-])c1ccco1 54084270 343317845 /nfs/dbraw/zinc/31/78/45/343317845.db2.gz DXZZNKVNIZQBAV-LURJTMIESA-N -1 0 152.149 1.297 40 30 ADEBRM C=C1CC[C@H](C(=O)[O-])C1 59613936 343346144 /nfs/dbraw/zinc/34/61/44/343346144.db2.gz KXWCTOFUEWEPHD-LURJTMIESA-N -1 0 126.155 1.427 40 30 ADEBRM C[C@H](Cc1cccc(C#N)c1)C(=O)[O-] 62711292 343377778 /nfs/dbraw/zinc/37/77/78/343377778.db2.gz LBBQVMHQKGWIKE-MRVPVSSYSA-N -1 0 189.214 1.821 40 30 ADEBRM CCCCCCC[C@@H](O)C(=O)[O-] 64633536 343407580 /nfs/dbraw/zinc/40/75/80/343407580.db2.gz BTJFTHOOADNOOS-MRVPVSSYSA-N -1 0 174.240 1.792 40 30 in-vitro ADEBRM CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C=O 72207021 343561981 /nfs/dbraw/zinc/56/19/81/343561981.db2.gz JNULWAKHWPQJGC-XCBNKYQSSA-N -1 0 184.235 1.712 40 30 ADEBRM CC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C=O 72207023 343562074 /nfs/dbraw/zinc/56/20/74/343562074.db2.gz JNULWAKHWPQJGC-GMSGAONNSA-N -1 0 184.235 1.712 40 30 ADEBRM Cc1nn(C)cc1/C(=N\[O-])C(F)F 72209517 343563057 /nfs/dbraw/zinc/56/30/57/343563057.db2.gz DIIWCRIQJXTOEN-IZZDOVSWSA-N -1 0 189.165 1.172 40 30 ADEBRM CCCCn1cc(C#CC(=O)[O-])cn1 72209893 343563452 /nfs/dbraw/zinc/56/34/52/343563452.db2.gz BASHNVQUNCDTRT-UHFFFAOYSA-N -1 0 192.218 1.119 40 30 ADEBRM Cc1ccc([N+](=O)[O-])cc1/C=N/[O-] 72232674 343567697 /nfs/dbraw/zinc/56/76/97/343567697.db2.gz NADSJAKWDBCXED-WEVVVXLNSA-N -1 0 180.163 1.711 40 30 ADEBRM Cc1c(C#CC(=O)[O-])cnn1C(C)C 72339647 343569152 /nfs/dbraw/zinc/56/91/52/343569152.db2.gz SWGZRPGGFHAIGX-UHFFFAOYSA-N -1 0 192.218 1.209 40 30 ADEBRM Cc1nn(C(C)C)cc1C#CC(=O)[O-] 72339648 343569181 /nfs/dbraw/zinc/56/91/81/343569181.db2.gz XSWVKFGFZJVDLX-UHFFFAOYSA-N -1 0 192.218 1.209 40 30 ADEBRM Cc1ccc(C#N)n1CCCC(=O)[O-] 78405564 343582761 /nfs/dbraw/zinc/58/27/61/343582761.db2.gz XPUTVPCOYIRJCQ-UHFFFAOYSA-N -1 0 192.218 1.533 40 30 ADEBRM CC1(C)[C@]2(C=O)CC[C@@]1(C(=O)[O-])C2 85398869 343643493 /nfs/dbraw/zinc/64/34/93/343643493.db2.gz FFMRVUMRKCLTOM-ZJUUUORDSA-N -1 0 182.219 1.466 40 30 ADEBRM CC1(C)[C@]2(C(=O)[O-])CC[C@@]1(C=O)C2 85398867 343643554 /nfs/dbraw/zinc/64/35/54/343643554.db2.gz FFMRVUMRKCLTOM-VHSXEESVSA-N -1 0 182.219 1.466 40 30 ADEBRM Cc1[n-]c(=O)c(Cl)cc1C#N 95097586 343681852 /nfs/dbraw/zinc/68/18/52/343681852.db2.gz DBPSCVUSAJTYOD-UHFFFAOYSA-N -1 0 168.583 1.621 40 30 ADEBRM Cc1cc([N+](=O)[O-])cc(C#N)c1[O-] 95630413 343685044 /nfs/dbraw/zinc/68/50/44/343685044.db2.gz ZPMFTMZMNKPPDN-UHFFFAOYSA-N -1 0 178.147 1.481 40 30 ADEBRM CCc1ccccc1NC(=O)/C=N\[O-] 95857882 343688682 /nfs/dbraw/zinc/68/86/82/343688682.db2.gz NHBQYDKOSSXFOC-XFFZJAGNSA-N -1 0 192.218 1.648 40 30 ADEBRM Cc1c(Cl)c[n-]c(=O)c1C#N 96517490 343697572 /nfs/dbraw/zinc/69/75/72/343697572.db2.gz VGGGDXLQFQUDNJ-UHFFFAOYSA-N -1 0 168.583 1.621 40 30 ADEBRM CC(C)n1cc(C#N)c(N)c1C(=O)[O-] 96524195 343698228 /nfs/dbraw/zinc/69/82/28/343698228.db2.gz QRLDPQSWNXDCAR-UHFFFAOYSA-N -1 0 193.206 1.221 40 30 ADEBRM CC(C)c1nc(C#CC(=O)[O-])cs1 96525759 343698773 /nfs/dbraw/zinc/69/87/73/343698773.db2.gz RCQIHZVJOFFVMG-UHFFFAOYSA-N -1 0 195.243 1.703 40 30 ADEBRM CCc1nc(C#CC(=O)[O-])cs1 96525756 343698853 /nfs/dbraw/zinc/69/88/53/343698853.db2.gz KRULACNLQJYNLY-UHFFFAOYSA-N -1 0 181.216 1.142 40 30 ADEBRM Cc1ccc(C(=O)[O-])c(C#N)c1 96868723 343701543 /nfs/dbraw/zinc/70/15/43/343701543.db2.gz ZJXLLTBXLQBNQF-UHFFFAOYSA-N -1 0 161.160 1.565 40 30 ADEBRM Cc1ccc([N+](=O)[O-])cc1/C=N\[O-] 100105304 343711274 /nfs/dbraw/zinc/71/12/74/343711274.db2.gz NADSJAKWDBCXED-UITAMQMPSA-N -1 0 180.163 1.711 40 30 ADEBRM CCC1=CC(=O)C(=C([O-])CC)C(=O)O1 100133406 343711411 /nfs/dbraw/zinc/71/14/11/343711411.db2.gz FQACUYHSGADIKX-VIFPVBQESA-N -1 0 196.202 1.002 40 30 ADEBRM CCC1=CC(=O)C(=C([O-])CC)C(=O)O1 100133407 343711427 /nfs/dbraw/zinc/71/14/27/343711427.db2.gz FQACUYHSGADIKX-SECBINFHSA-N -1 0 196.202 1.002 40 30 ADEBRM Cc1ccc(NC(=O)/C=N\[O-])cc1C 100254600 343714178 /nfs/dbraw/zinc/71/41/78/343714178.db2.gz WDWMUOGEOATZNF-WDZFZDKYSA-N -1 0 192.218 1.702 40 30 ADEBRM Cc1ccccc1C([O-])=C[N+](=O)[O-] 100356780 343715921 /nfs/dbraw/zinc/71/59/21/343715921.db2.gz NKODEAVBLQJJIZ-UHFFFAOYSA-N -1 0 179.175 1.454 40 30 ADEBRM Cc1ccc(NC(=O)/C=N\[O-])cc1 100469423 343717382 /nfs/dbraw/zinc/71/73/82/343717382.db2.gz AEWRKRLVPROQRN-POHAHGRESA-N -1 0 178.191 1.394 40 30 ADEBRM C[C@H](/N=C\c1ccccc1)C(=O)[O-] 101780634 343725317 /nfs/dbraw/zinc/72/53/17/343725317.db2.gz ZWCWCFVOZXCYOX-CLUBXZQOSA-N -1 0 177.203 1.579 40 30 ADEBRM CCCCC/C(=N\[O-])C(C)=O 104041697 343728212 /nfs/dbraw/zinc/72/82/12/343728212.db2.gz CVRXVGUWTKLMFD-CMDGGOBGSA-N -1 0 157.213 1.986 40 30 ADEBRM O=C1C=C([O-])c2ccccc2C1=NO 104119964 343728933 /nfs/dbraw/zinc/72/89/33/343728933.db2.gz RRFAVKCKYFRQRH-ZHACJKMWSA-N -1 0 189.170 1.503 40 30 ADEBRM O=C([O-])c1ccccc1/C=N/O 104156414 343729344 /nfs/dbraw/zinc/72/93/44/343729344.db2.gz VLRVPJCWMLBRTQ-WEVVVXLNSA-N -1 0 165.148 1.193 40 30 ADEBRM O=C([O-])C(/C=C\c1ccccc1)=N\O 104323163 343731101 /nfs/dbraw/zinc/73/11/01/343731101.db2.gz FURXOHUZNFJLBQ-XEZITKEBSA-N -1 0 191.186 1.615 40 30 ADEBRM N#CC12CCC(C(=O)[O-])(CC1)C2 139867984 343996978 /nfs/dbraw/zinc/99/69/78/343996978.db2.gz QQKHEPKDPRLHBW-UHFFFAOYSA-N -1 0 165.192 1.545 40 30 ADEBRM COc1c(C#N)cccc1C(=O)[O-] 142990456 344016439 /nfs/dbraw/zinc/01/64/39/344016439.db2.gz DWOMVQWHQSDWDZ-UHFFFAOYSA-N -1 0 177.159 1.265 40 30 ADEBRM C#Cc1ccc(CC(=O)[O-])cc1 143689706 344021574 /nfs/dbraw/zinc/02/15/74/344021574.db2.gz CHUNGOPSLGEUGA-UHFFFAOYSA-N -1 0 160.172 1.295 40 30 ADEBRM N#Cc1cnc(Cl)c([O-])c1 146703412 344041963 /nfs/dbraw/zinc/04/19/63/344041963.db2.gz WLJRLKBACNKPHF-UHFFFAOYSA-N -1 0 154.556 1.312 40 30 ADEBRM CCC/C(CCC(=O)[O-])=N/O 148235829 344052132 /nfs/dbraw/zinc/05/21/32/344052132.db2.gz YDVGDJJCKDNXHZ-VURMDHGXSA-N -1 0 159.185 1.482 40 30 ADEBRM COc1ccc(/C(=N\[O-])C(C)=O)cc1 210529180 344377494 /nfs/dbraw/zinc/37/74/94/344377494.db2.gz UJKVHJAKMNMDHH-KHPPLWFESA-N -1 0 193.202 1.463 40 30 ADEBRM CC1(C)[C@@H]2CC[C@@]1(C(=O)[O-])/C(=N/N)C2 217614312 344403944 /nfs/dbraw/zinc/40/39/44/344403944.db2.gz VBNBJQDYGSFMMN-UHYVVFJOSA-N -1 0 196.250 1.212 40 30 ADEBRM CC1(C)[C@H]2CC[C@]1(C(=O)[O-])/C(=N/N)C2 217614563 344403967 /nfs/dbraw/zinc/40/39/67/344403967.db2.gz VBNBJQDYGSFMMN-RVNOMMAISA-N -1 0 196.250 1.212 40 30 ADEBRM N#CC1(c2cc(C(=O)[O-])ccn2)CC1 222123858 344448902 /nfs/dbraw/zinc/44/89/02/344448902.db2.gz GRFCEQJJEABMPE-UHFFFAOYSA-N -1 0 188.186 1.335 40 30 ADEBRM C#Cc1ccc(C(=O)[O-])cc1C 238529136 344811422 /nfs/dbraw/zinc/81/14/22/344811422.db2.gz NJCYRUHCQLDYNM-UHFFFAOYSA-N -1 0 160.172 1.675 40 30 ADEBRM COc1ccc(OC)c(C=N[O-])c1 252370094 344894396 /nfs/dbraw/zinc/89/43/96/344894396.db2.gz PJDJPYGFERKCDR-UHFFFAOYSA-N -1 0 181.191 1.512 40 30 ADEBRM [O-]N=Cc1ccc(Cl)o1 252390628 344894448 /nfs/dbraw/zinc/89/44/48/344894448.db2.gz DWNXGCUVZQYERY-UHFFFAOYSA-N -1 0 145.545 1.741 40 30 ADEBRM [O-]N=Cc1cc(F)c(F)c(F)c1 252451686 344897640 /nfs/dbraw/zinc/89/76/40/344897640.db2.gz BQJVFOZBRXVAIV-UHFFFAOYSA-N -1 0 175.109 1.912 40 30 ADEBRM N#Cc1c(C(=O)[O-])ccnc1Cl 256051566 344938265 /nfs/dbraw/zinc/93/82/65/344938265.db2.gz JRMBNLHULQGTJL-UHFFFAOYSA-N -1 0 182.566 1.305 40 30 ADEBRM N#Cc1cc(C=N[O-])ccc1F 256365686 344940856 /nfs/dbraw/zinc/94/08/56/344940856.db2.gz XURKAMDMPSCECA-UHFFFAOYSA-N -1 0 164.139 1.505 40 30 ADEBRM [O-]N=Cc1cc(F)ccc1O 257352508 344941372 /nfs/dbraw/zinc/94/13/72/344941372.db2.gz LSBFIKDJEJSBIJ-UHFFFAOYSA-N -1 0 155.128 1.339 40 30 ADEBRM [O-]N=Cc1ccc(F)cc1O 257354604 344941833 /nfs/dbraw/zinc/94/18/33/344941833.db2.gz YTEUPNSPFUDNBK-UHFFFAOYSA-N -1 0 155.128 1.339 40 30 ADEBRM [O-]N=Cc1cc(F)c(F)cc1F 257353032 344941946 /nfs/dbraw/zinc/94/19/46/344941946.db2.gz OXRQCBOUXWHFPA-UHFFFAOYSA-N -1 0 175.109 1.912 40 30 ADEBRM [O-]N=Cc1ccc(F)c(F)c1F 257354763 344941991 /nfs/dbraw/zinc/94/19/91/344941991.db2.gz ZQZRUVBWUMUFNB-UHFFFAOYSA-N -1 0 175.109 1.912 40 30 ADEBRM O=C[C@H]1CC[C@H](C(=O)[O-])CC1 263583771 344956750 /nfs/dbraw/zinc/95/67/50/344956750.db2.gz XGCHYASVGZWRIX-LJGSYFOKSA-N -1 0 156.181 1.076 40 30 ADEBRM N#Cc1ncc([O-])cc1Br 306166546 345057760 /nfs/dbraw/zinc/05/77/60/345057760.db2.gz BDDVKWWUFWQUEB-UHFFFAOYSA-N -1 0 199.007 1.421 40 30 ADEBRM N#C[C@@]12CCC[C@@](C(=O)[O-])(CC1)C2 575623965 346718213 /nfs/dbraw/zinc/71/82/13/346718213.db2.gz BNUIUXHBLMUBAQ-VHSXEESVSA-N -1 0 179.219 1.935 40 30 ADEBRM N#CC12CCCC(C(=O)[O-])(C1)C2 575623974 346718297 /nfs/dbraw/zinc/71/82/97/346718297.db2.gz GDCZATXREPWRFH-UHFFFAOYSA-N -1 0 165.192 1.545 40 30 ADEBRM Cc1ncsc1C[C@@H](C#N)C(=O)[O-] 585656293 346760828 /nfs/dbraw/zinc/76/08/28/346760828.db2.gz ZFFOTGSMSVNDHD-LURJTMIESA-N -1 0 196.231 1.218 40 30 ADEBRM Cc1ncsc1C[C@H](C#N)C(=O)[O-] 585656294 346760829 /nfs/dbraw/zinc/76/08/29/346760829.db2.gz ZFFOTGSMSVNDHD-ZCFIWIBFSA-N -1 0 196.231 1.218 40 30 ADEBRM [CH2]CCCCC/N=C/C#N 604938309 346966754 /nfs/dbraw/zinc/96/67/54/346966754.db2.gz AUNQIHLDQIJKKS-CSKARUKUSA-N -1 0 137.206 1.975 40 30 ADEBRM [CH2]CCCCC/N=C\C#N 604938310 346967354 /nfs/dbraw/zinc/96/73/54/346967354.db2.gz AUNQIHLDQIJKKS-NTMALXAHSA-N -1 0 137.206 1.975 40 30 ADEBRM CC(C)=N[C@@H](C(=O)[O-])C(C)(C)S 1581018 351288431 /nfs/dbraw/zinc/28/84/31/351288431.db2.gz RPUPNTJMAMYZOB-LURJTMIESA-N -1 0 189.280 1.629 40 30 in-vitro ADEBRM CC(C)C(C#N)(C(=O)[O-])C(C)C 1599864 351289807 /nfs/dbraw/zinc/28/98/07/351289807.db2.gz UGKAGYIWOQXPKP-UHFFFAOYSA-N -1 0 169.224 1.893 40 30 ADEBRM CC(C)C[C@H](C#N)C(=O)[O-] 1639648 351290771 /nfs/dbraw/zinc/29/07/71/351290771.db2.gz JGUUYTTUQHBFMQ-ZCFIWIBFSA-N -1 0 141.170 1.257 40 30 ADEBRM CCOc1cccc(/C=N/[O-])c1O 2388808 351307009 /nfs/dbraw/zinc/30/70/09/351307009.db2.gz NHUBLWPJTTYHOQ-UXBLZVDNSA-N -1 0 181.191 1.599 40 30 ADEBRM CC(C)=N[C@H](C(=O)[O-])C(C)(C)S 3954195 351323973 /nfs/dbraw/zinc/32/39/73/351323973.db2.gz RPUPNTJMAMYZOB-ZCFIWIBFSA-N -1 0 189.280 1.629 40 30 in-vitro ADEBRM S=C([S-])OCCS 4429747 351329143 /nfs/dbraw/zinc/32/91/43/351329143.db2.gz GTSBAALKVJRTMK-UHFFFAOYSA-N -1 0 154.281 1.148 40 30 ADEBRM O=[N+]([O-])c1ccc(/C=N\[O-])cc1 4759249 351333409 /nfs/dbraw/zinc/33/34/09/351333409.db2.gz WTLPAVBACRIHHC-YVMONPNESA-N -1 0 166.136 1.403 40 30 in-vitro ADEBRM O=Nc1ccc(O)c(/C=N\[O-])c1 8580636 351356328 /nfs/dbraw/zinc/35/63/28/351356328.db2.gz PFVQEGGNKQIDDS-YWEYNIOJSA-N -1 0 166.136 1.598 40 30 ADEBRM OCCC/N=C/c1ccccc1O 17377228 351382621 /nfs/dbraw/zinc/38/26/21/351382621.db2.gz MYSTUIGLEIJFMS-DHZHZOJOSA-N -1 0 179.219 1.194 40 30 ADEBRM O=[N+]([O-])c1ccccc1/C=N\[O-] 18137721 351385256 /nfs/dbraw/zinc/38/52/56/351385256.db2.gz IHMGDCCTWRRUDX-YVMONPNESA-N -1 0 166.136 1.403 40 30 ADEBRM O=CC1=C([O-])c2ccccc2OC1 39225399 351499242 /nfs/dbraw/zinc/49/92/42/351499242.db2.gz LWJTVRFNWDDZMU-SSDOTTSWSA-N -1 0 176.171 1.077 40 30 ADEBRM CC[C@@H](C)n1ccc(C#CC(=O)[O-])n1 72339529 351618259 /nfs/dbraw/zinc/61/82/59/351618259.db2.gz HZFCOAIAGKJYOW-MRVPVSSYSA-N -1 0 192.218 1.290 40 30 ADEBRM CCOc1ncc(C(=O)[O-])cc1C#N 96515825 351681331 /nfs/dbraw/zinc/68/13/31/351681331.db2.gz IKGKXXCWXAZCHN-UHFFFAOYSA-N -1 0 192.174 1.050 40 30 ADEBRM O=[N+]([O-])c1ccc(F)c(/C=N/[O-])c1 100473078 351697692 /nfs/dbraw/zinc/69/76/92/351697692.db2.gz KLIBWMFALMLVHM-RUDMXATFSA-N -1 0 184.126 1.542 40 30 ADEBRM O=[N+]([O-])c1ccc(/C=N\[O-])s1 101410576 351705365 /nfs/dbraw/zinc/70/53/65/351705365.db2.gz ZALKCPUREQGXCK-UTCJRWHESA-N -1 0 172.165 1.464 40 30 ADEBRM O=Nc1ccc(O)c(/C=N/[O-])c1 104176803 351710595 /nfs/dbraw/zinc/71/05/95/351710595.db2.gz PFVQEGGNKQIDDS-XBXARRHUSA-N -1 0 166.136 1.598 40 30 ADEBRM N#CCc1cc(C=O)ccc1[O-] 225720796 351798664 /nfs/dbraw/zinc/79/86/64/351798664.db2.gz XGHQPWKENUDRAI-UHFFFAOYSA-N -1 0 161.160 1.271 40 30 ADEBRM N#Cc1nc(Cl)ccc1C(=O)[O-] 225778598 351799536 /nfs/dbraw/zinc/79/95/36/351799536.db2.gz QAMANFRGRQAOGP-UHFFFAOYSA-N -1 0 182.566 1.305 40 30 ADEBRM [O-]N=Cc1ccc(F)cc1F 242677019 351828696 /nfs/dbraw/zinc/82/86/96/351828696.db2.gz SVCQIVUYSQKNAZ-UHFFFAOYSA-N -1 0 157.119 1.773 40 30 ADEBRM [O-]N=Cc1ccc(Br)o1 252440439 351838558 /nfs/dbraw/zinc/83/85/58/351838558.db2.gz IFWZXDMZYQEEFZ-UHFFFAOYSA-N -1 0 189.996 1.850 40 30 ADEBRM CC(=N[O-])C(F)(F)F 252586437 351840822 /nfs/dbraw/zinc/84/08/22/351840822.db2.gz QBGAUYNVSUJLTH-UHFFFAOYSA-N -1 0 127.065 1.399 40 30 ADEBRM CC(C)(NO)C(=N[O-])c1ccccc1 254380484 351846966 /nfs/dbraw/zinc/84/69/66/351846966.db2.gz FLVMMVWWXZODIT-UHFFFAOYSA-N -1 0 194.234 1.622 40 30 ADEBRM O=c1[nH]c2ccccc2cc1C=NO 253618234 351846984 /nfs/dbraw/zinc/84/69/84/351846984.db2.gz NEVZQDWMLBBTEW-UHFFFAOYSA-N -1 0 188.186 1.749 40 30 ADEBRM O=[N+]([O-])c1ccc(C=N[O-])cc1 254311145 351847025 /nfs/dbraw/zinc/84/70/25/351847025.db2.gz WTLPAVBACRIHHC-UHFFFAOYSA-N -1 0 166.136 1.403 40 30 ADEBRM O=[N+]([O-])c1ccccc1C=N[O-] 254507271 351847121 /nfs/dbraw/zinc/84/71/21/351847121.db2.gz IHMGDCCTWRRUDX-UHFFFAOYSA-N -1 0 166.136 1.403 40 30 ADEBRM N#Cc1ccc2[nH]c(=O)cc([O-])c2c1 257197948 351848973 /nfs/dbraw/zinc/84/89/73/351848973.db2.gz OIQLLVWRTSSTTL-UHFFFAOYSA-N -1 0 186.170 1.518 40 30 ADEBRM COc1ccc(/C=N\O)cc1C(=O)[O-] 409049564 352158914 /nfs/dbraw/zinc/15/89/14/352158914.db2.gz WNVNOYCYWNQJKA-YHYXMXQVSA-N -1 0 195.174 1.202 40 30 ADEBRM COc1cc2c(cc1C=N[O-])OCO2 409074905 352158939 /nfs/dbraw/zinc/15/89/39/352158939.db2.gz NZVQFGQCYGJTNX-UHFFFAOYSA-N -1 0 195.174 1.232 40 30 ADEBRM C#Cc1cccc(OCC(=O)[O-])c1 199713641 371700025 /nfs/dbraw/zinc/70/00/25/371700025.db2.gz IJBSVEMPEQNUHU-UHFFFAOYSA-N -1 0 176.171 1.131 40 30 ADEBRM Cc1ccc([N+](=O)[O-])cc1C=N[O-] 255004086 371737488 /nfs/dbraw/zinc/73/74/88/371737488.db2.gz NADSJAKWDBCXED-UHFFFAOYSA-N -1 0 180.163 1.711 40 30 ADEBRM O=[N+]([O-])c1ccc(O)c(C=N[O-])c1 254871427 371737529 /nfs/dbraw/zinc/73/75/29/371737529.db2.gz DVBKBUGAIYQNOE-UHFFFAOYSA-N -1 0 182.135 1.109 40 30 ADEBRM O=[N+]([O-])c1cccc(C=N[O-])c1 254845060 371737595 /nfs/dbraw/zinc/73/75/95/371737595.db2.gz GQMMRLBWXCGBEV-UHFFFAOYSA-N -1 0 166.136 1.403 40 30 ADEBRM N#C/C(=N\[O-])c1ccc2ccccc2n1 108523696 409461777 /nfs/dbraw/zinc/46/17/77/409461777.db2.gz UMGLLXYNGQFIGJ-SDNWHVSQSA-N -1 0 197.197 1.937 40 30 ADEBRM C=C(CC1CCC1)C(=O)[O-] 116967237 518648627 /nfs/dbraw/zinc/64/86/27/518648627.db2.gz XQWFKXIVDQZPNT-UHFFFAOYSA-N -1 0 140.182 1.817 40 30 ADEBRM N#CC12CCC(C(=O)[O-])(C1)C2 306145764 526438824 /nfs/dbraw/zinc/43/88/24/526438824.db2.gz PLFSLNCVRDSFDA-UHFFFAOYSA-N -1 0 151.165 1.155 40 30 ADEBRM N#Cc1ccc(/C=C/C(=O)[O-])c(F)c1 83324654 526586063 /nfs/dbraw/zinc/58/60/63/526586063.db2.gz PYJVILQZMIIUKW-ONEGZZNKSA-N -1 0 191.161 1.795 40 30 ADEBRM N#Cc1ccc(Cl)cc1C(=O)[O-] 132950746 526633227 /nfs/dbraw/zinc/63/32/27/526633227.db2.gz CCHLPFCLASKYKH-UHFFFAOYSA-N -1 0 181.578 1.910 40 30 ADEBRM N#Cc1ccc([N+](=O)[O-])cc1C(=O)[O-] 132949542 526690008 /nfs/dbraw/zinc/69/00/08/526690008.db2.gz IAOLMNXGRNAFKN-UHFFFAOYSA-N -1 0 192.130 1.165 40 30 ADEBRM O=[N+]([O-])c1ccc(/C=N/[O-])cc1F 104478455 527346476 /nfs/dbraw/zinc/34/64/76/527346476.db2.gz QLZZFSIOGCFDIU-RUDMXATFSA-N -1 0 184.126 1.542 40 30 ADEBRM [O-]/N=C(\Cl)c1ccc(O)c(O)c1 228915231 527590072 /nfs/dbraw/zinc/59/00/72/527590072.db2.gz OTSHATYZKSUKQO-CLFYSBASSA-N -1 0 187.582 1.472 40 30 ADEBRM