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1.606 10 30 ADEELN C=CC[C@@H](C)n1c[nH+]c(C(=O)[O-])c1 300758170 571887416 /nfs/dbraw/zinc/88/74/16/571887416.db2.gz VMLNKFGTCXWNSN-SSDOTTSWSA-N 0 2 180.207 1.718 10 30 ADEELN Cc1ccc2c(c1)CCC(C=O)=C2O 196381398 571888949 /nfs/dbraw/zinc/88/89/49/571888949.db2.gz WTSPUXCFJQGIKX-JTQLQIEISA-N 0 2 188.226 1.939 10 30 ADEELN Cc1ccc2c(c1)CCC(C=O)=C2O 196381388 571889297 /nfs/dbraw/zinc/88/92/97/571889297.db2.gz WTSPUXCFJQGIKX-SNVBAGLBSA-N 0 2 188.226 1.939 10 30 ADEELN CCOC(=O)c1[nH]cnc1N=[N+]=[N-] 17422986 571889417 /nfs/dbraw/zinc/88/94/17/571889417.db2.gz GTNINGBGEJTGCB-UHFFFAOYSA-N 0 2 181.155 1.528 10 30 ADEELN C#CCCCCn1c[nH+]c(C(=O)[O-])c1 300761736 571891358 /nfs/dbraw/zinc/89/13/58/571891358.db2.gz WSWONZAUNVCYBD-UHFFFAOYSA-N 0 2 192.218 1.385 10 30 ADEELN COc1ccccc1C(=O)C=C=O 39147881 571904036 /nfs/dbraw/zinc/90/40/36/571904036.db2.gz OCZSBAMMVDRYRY-UHFFFAOYSA-N 0 2 176.171 1.266 10 30 ADEELN O=C=CC(=O)c1ccccc1 39212792 571910553 /nfs/dbraw/zinc/91/05/53/571910553.db2.gz HGDLRNWHOBTPCZ-UHFFFAOYSA-N 0 2 146.145 1.257 10 30 ADEELN C/C(=N\O)C(=O)Nc1ccccc1C 39348579 571925053 /nfs/dbraw/zinc/92/50/53/571925053.db2.gz ZRVFFBDBFYEZED-XYOKQWHBSA-N 0 2 192.218 1.784 10 30 ADEELN CC(C=O)=C(O)c1ccccc1 39439195 571931074 /nfs/dbraw/zinc/93/10/74/571931074.db2.gz FCYLEYQOYIWKLA-MRVPVSSYSA-N 0 2 162.188 1.704 10 30 ADEELN Cc1cc(O)c(C#N)c(C)c1[N+](=O)[O-] 687810105 571938578 /nfs/dbraw/zinc/93/85/78/571938578.db2.gz NJYVXXTWNTTWLI-UHFFFAOYSA-N 0 2 192.174 1.789 10 30 ADEELN CC(C=O)=C(O)c1ccncc1 139620294 571955522 /nfs/dbraw/zinc/95/55/22/571955522.db2.gz WNRNKPHNUSKIBE-SSDOTTSWSA-N 0 2 163.176 1.099 10 30 ADEELN O=Cc1ccccc1NN=C[N+](=O)[O-] 687760151 571959302 /nfs/dbraw/zinc/95/93/02/571959302.db2.gz KURHHWQXXHXCLQ-UHFFFAOYSA-N 0 2 193.162 1.131 10 30 ADEELN O=C1CCC(O)=C1Br 32220564 571972411 /nfs/dbraw/zinc/97/24/11/571972411.db2.gz AIQQMKGBGSLFGK-UHFFFAOYSA-N 0 2 176.997 1.514 10 30 ADEELN CCC/C(=N\O)C(C)=O 14438495 572003544 /nfs/dbraw/zinc/00/35/44/572003544.db2.gz GRLLMEXCXJTHGF-VOTSOKGWSA-N 0 2 129.159 1.206 10 30 ADEELN CCN1C(=O)/C(=N/O)c2ccccc21 14517167 572006475 /nfs/dbraw/zinc/00/64/75/572006475.db2.gz OPUVNDVXNQKCMG-PKNBQFBNSA-N 0 2 190.202 1.231 10 30 ADEELN C/C(=N\O)C(=O)CC(C)C 14592057 572009336 /nfs/dbraw/zinc/00/93/36/572009336.db2.gz LMEAHQQJOVAGSW-SOFGYWHQSA-N 0 2 143.186 1.452 10 30 ADEELN CC(=O)/C(CC(C)C)=N\O 14592058 572011196 /nfs/dbraw/zinc/01/11/96/572011196.db2.gz UUMIQEVZUUGRSH-FPLPWBNLSA-N 0 2 143.186 1.452 10 30 ADEELN CCC(=O)/C(CC)=N\O 33940345 572045680 /nfs/dbraw/zinc/04/56/80/572045680.db2.gz FEXFOJWILSEGPI-ALCCZGGFSA-N 0 2 129.159 1.206 10 30 ADEELN Cc1cc2c(n1C)CCC(C=O)=C2O 218348999 572049751 /nfs/dbraw/zinc/04/97/51/572049751.db2.gz HBDZKPBQNWCMRA-SOFGYWHQSA-N 0 2 191.230 1.904 10 30 ADEELN Cc1nn(C)c2c1C(O)=C(C=O)CC2 34234043 572063647 /nfs/dbraw/zinc/06/36/47/572063647.db2.gz VHSVBJYARMGSHL-FNORWQNLSA-N 0 2 192.218 1.299 10 30 ADEELN CCC(C)(C)NC(=S)NC#N 34319971 572071514 /nfs/dbraw/zinc/07/15/14/572071514.db2.gz RBQSJLUMDWHCQB-UHFFFAOYSA-N 0 2 171.269 1.531 10 30 ADEELN COc1ccc(C(=O)C=C=O)cc1 34479459 572085581 /nfs/dbraw/zinc/08/55/81/572085581.db2.gz VHOSQOCSJKFVBL-UHFFFAOYSA-N 0 2 176.171 1.266 10 30 ADEELN N#Cc1nc2ccccc2[nH]c1=S 34616990 572099320 /nfs/dbraw/zinc/09/93/20/572099320.db2.gz JMUWFEOUINQPNG-UHFFFAOYSA-N 0 2 187.227 1.790 10 30 ADEELN CCCC/C(=N\O)C(=O)CC 393340264 572119835 /nfs/dbraw/zinc/11/98/35/572119835.db2.gz WRBBWSOGXARWPD-VQHVLOKHSA-N 0 2 157.213 1.986 10 30 ADEELN C=C(C[N@H+](CCC#N)C1CC1)C(=O)[O-] 69907834 572157971 /nfs/dbraw/zinc/15/79/71/572157971.db2.gz GJBZTDHHQIDSIF-UHFFFAOYSA-N 0 2 194.234 1.005 10 30 ADEELN C=C(C[N@@H+](CCC#N)C1CC1)C(=O)[O-] 69907834 572157974 /nfs/dbraw/zinc/15/79/74/572157974.db2.gz GJBZTDHHQIDSIF-UHFFFAOYSA-N 0 2 194.234 1.005 10 30 ADEELN O=c1nc(CS)[nH]c2ccsc12 19420720 572185075 /nfs/dbraw/zinc/18/50/75/572185075.db2.gz VMTSYKBTAFLVEJ-UHFFFAOYSA-N 0 2 198.272 1.414 10 30 ADEELN CCCCCCC[C@H]1OC(=O)NC1=O 300966899 572185856 /nfs/dbraw/zinc/18/58/56/572185856.db2.gz GUTPWYKLTDEVKJ-MRVPVSSYSA-N 0 2 199.250 1.982 10 30 ADEELN C[C@H](C#N)Oc1ccc[nH+]c1C(=O)[O-] 43513280 572194331 /nfs/dbraw/zinc/19/43/31/572194331.db2.gz ZLWBUXHGHYVYMS-ZCFIWIBFSA-N 0 2 192.174 1.071 10 30 ADEELN C#C[C@H]([NH2+]Cc1c[nH+]c(C)[nH]1)C(C)C 300992022 572230801 /nfs/dbraw/zinc/23/08/01/572230801.db2.gz VTQGWDJQJFFMFC-NSHDSACASA-N 0 2 191.278 1.466 10 30 ADEELN C#C[C@@H]([NH2+]Cc1c[nH+]c(C)[nH]1)C(C)C 300992021 572231624 /nfs/dbraw/zinc/23/16/24/572231624.db2.gz VTQGWDJQJFFMFC-LLVKDONJSA-N 0 2 191.278 1.466 10 30 ADEELN CCC1=NN(CCC#N)C(=S)C1 52305248 572340084 /nfs/dbraw/zinc/34/00/84/572340084.db2.gz ILJZFILICDRJAX-UHFFFAOYSA-N 0 2 181.264 1.648 10 30 ADEELN C=[NH+][C@H](Cc1ccc(O)cc1)C(=O)[O-] 238636963 572343517 /nfs/dbraw/zinc/34/35/17/572343517.db2.gz RDYCIAWDGIDQCV-SECBINFHSA-N 0 2 193.202 1.089 10 30 ADEELN CCC/C=[NH+]/[C@H](C(=O)[O-])C(C)C 238218927 572347458 /nfs/dbraw/zinc/34/74/58/572347458.db2.gz METDBVNNICECIH-QMEHYBMDSA-N 0 2 171.240 1.967 10 30 ADEELN CCC/C=[NH+]/[C@@H](C(=O)[O-])C(C)C 238219210 572350457 /nfs/dbraw/zinc/35/04/57/572350457.db2.gz METDBVNNICECIH-VSBFRKNKSA-N 0 2 171.240 1.967 10 30 ADEELN C=[NH+][C@@H](Cc1ccc(O)cc1)C(=O)[O-] 238666183 572357104 /nfs/dbraw/zinc/35/71/04/572357104.db2.gz RDYCIAWDGIDQCV-VIFPVBQESA-N 0 2 193.202 1.089 10 30 ADEELN N#Cc1ccc2c(c1)CCC(C=O)=C2O 238668611 572357948 /nfs/dbraw/zinc/35/79/48/572357948.db2.gz GKRZYSBEKMAWQC-SNVBAGLBSA-N 0 2 199.209 1.502 10 30 ADEELN C[C@H](CC[NH2+][C@H](C)C#N)CCC(=O)[O-] 83682172 572372093 /nfs/dbraw/zinc/37/20/93/572372093.db2.gz SGZZUPRNKDORBM-DTWKUNHWSA-N 0 2 198.266 1.379 10 30 ADEELN C[C@H](CC[NH2+][C@@H](C)C#N)CCC(=O)[O-] 83682170 572372570 /nfs/dbraw/zinc/37/25/70/572372570.db2.gz SGZZUPRNKDORBM-IUCAKERBSA-N 0 2 198.266 1.379 10 30 ADEELN C[C@@H](CC[NH2+][C@H](C)C#N)CCC(=O)[O-] 83682173 572373674 /nfs/dbraw/zinc/37/36/74/572373674.db2.gz SGZZUPRNKDORBM-RKDXNWHRSA-N 0 2 198.266 1.379 10 30 ADEELN C[C@@H](CCC[C@H](C)C(=O)[O-])[NH2+]CC#N 83682295 572373035 /nfs/dbraw/zinc/37/30/35/572373035.db2.gz XHFPJXXYAROSPA-IUCAKERBSA-N 0 2 198.266 1.379 10 30 ADEELN CC(C)(CC[NH2+]CC#N)CCC(=O)[O-] 83682202 572374156 /nfs/dbraw/zinc/37/41/56/572374156.db2.gz LNZOPADWCNLQLE-UHFFFAOYSA-N 0 2 198.266 1.381 10 30 ADEELN C[C@H](CCC[C@@H](C)C(=O)[O-])[NH2+]CC#N 83682294 572374234 /nfs/dbraw/zinc/37/42/34/572374234.db2.gz XHFPJXXYAROSPA-RKDXNWHRSA-N 0 2 198.266 1.379 10 30 ADEELN C[C@@H](C#N)[NH2+]CC[C@H](C)CCC(=O)[O-] 83682171 572374796 /nfs/dbraw/zinc/37/47/96/572374796.db2.gz SGZZUPRNKDORBM-BDAKNGLRSA-N 0 2 198.266 1.379 10 30 ADEELN C[C@@H](CCC[C@@H](C)C(=O)[O-])[NH2+]CC#N 83682296 572374936 /nfs/dbraw/zinc/37/49/36/572374936.db2.gz XHFPJXXYAROSPA-BDAKNGLRSA-N 0 2 198.266 1.379 10 30 ADEELN CCCCC(=O)CC(C#N)C#N 238222945 572382152 /nfs/dbraw/zinc/38/21/52/572382152.db2.gz BOZKHCINICDMAS-UHFFFAOYSA-N 0 2 164.208 1.799 10 30 ADEELN C=CC[NH2+][C@@H](C[NH3+])c1ccc(C)s1 83759175 572389790 /nfs/dbraw/zinc/38/97/90/572389790.db2.gz PHVOZDWYWUNGLA-VIFPVBQESA-N 0 2 196.319 1.832 10 30 ADEELN C=CC[NH2+][C@H](C[NH3+])c1ccc(C)s1 83759174 572391241 /nfs/dbraw/zinc/39/12/41/572391241.db2.gz PHVOZDWYWUNGLA-SECBINFHSA-N 0 2 196.319 1.832 10 30 ADEELN CC[C@H](C#N)[NH+]1CCC(C(=O)[O-])CC1 44427849 572418440 /nfs/dbraw/zinc/41/84/40/572418440.db2.gz FQLVTIXGUYHMAQ-SECBINFHSA-N 0 2 196.250 1.085 10 30 ADEELN CC[C@@H](C#N)[NH+]1CCC(C(=O)[O-])CC1 44427847 572419356 /nfs/dbraw/zinc/41/93/56/572419356.db2.gz FQLVTIXGUYHMAQ-VIFPVBQESA-N 0 2 196.250 1.085 10 30 ADEELN CCCCCCCc1n[nH]c(=O)[nH]1 238238274 572427748 /nfs/dbraw/zinc/42/77/48/572427748.db2.gz RLJGUXRLHYCKHH-UHFFFAOYSA-N 0 2 183.255 1.611 10 30 ADEELN C=CCNN=Nc1[nH]cnc1C#N 308028291 572455911 /nfs/dbraw/zinc/45/59/11/572455911.db2.gz ZPMKVBIENCINSL-UHFFFAOYSA-N 0 2 176.183 1.056 10 30 ADEELN CC(C)/C=[NH+]/[C@H](C)C(=O)[O-] 196791992 572459134 /nfs/dbraw/zinc/45/91/34/572459134.db2.gz SNTFUVVFHPJQDB-LDHBFYIBSA-N 0 2 143.186 1.186 10 30 ADEELN N#C/C(=N\O)c1ccc(F)cc1 34080770 572472631 /nfs/dbraw/zinc/47/26/31/572472631.db2.gz QYWKGFOSDMZHBJ-DHZHZOJOSA-N 0 2 164.139 1.528 10 30 ADEELN O=[N+]([O-])c1cc(C=NO)ccc1F 308041653 572486307 /nfs/dbraw/zinc/48/63/07/572486307.db2.gz BWHVCYJVELHNSH-UHFFFAOYSA-N 0 2 184.126 1.542 10 30 ADEELN C=CCSC(=O)NC(=O)OCC 238271564 572495083 /nfs/dbraw/zinc/49/50/83/572495083.db2.gz LETFRABLRADYDG-UHFFFAOYSA-N 0 2 189.236 1.772 10 30 ADEELN CC/C=[NH+]\[C@H](C(=O)[O-])C(C)C 307777988 572501547 /nfs/dbraw/zinc/50/15/47/572501547.db2.gz RTDOJYFHLWFLOK-VYVBZAQUSA-N 0 2 157.213 1.576 10 30 ADEELN CC[C@@]1(C(=O)[O-])CCC[N@H+](CC#N)C1 62877646 572516818 /nfs/dbraw/zinc/51/68/18/572516818.db2.gz XVENUAQMXTUNHM-SNVBAGLBSA-N 0 2 196.250 1.087 10 30 ADEELN CC[C@@]1(C(=O)[O-])CCC[N@@H+](CC#N)C1 62877646 572516821 /nfs/dbraw/zinc/51/68/21/572516821.db2.gz XVENUAQMXTUNHM-SNVBAGLBSA-N 0 2 196.250 1.087 10 30 ADEELN CC[C@]1(C(=O)[O-])CCC[N@H+](CC#N)C1 62877645 572517202 /nfs/dbraw/zinc/51/72/02/572517202.db2.gz XVENUAQMXTUNHM-JTQLQIEISA-N 0 2 196.250 1.087 10 30 ADEELN CC[C@]1(C(=O)[O-])CCC[N@@H+](CC#N)C1 62877645 572517207 /nfs/dbraw/zinc/51/72/07/572517207.db2.gz XVENUAQMXTUNHM-JTQLQIEISA-N 0 2 196.250 1.087 10 30 ADEELN C[C@@H](C#N)[NH+]1CCC(C)(C(=O)[O-])CC1 62844039 572517928 /nfs/dbraw/zinc/51/79/28/572517928.db2.gz IRIRQFVRNVVKMM-QMMMGPOBSA-N 0 2 196.250 1.085 10 30 ADEELN C[C@H](C#N)[NH+]1CCC(C)(C(=O)[O-])CC1 62844040 572519036 /nfs/dbraw/zinc/51/90/36/572519036.db2.gz IRIRQFVRNVVKMM-MRVPVSSYSA-N 0 2 196.250 1.085 10 30 ADEELN C#CCON=c1[nH]cc(F)cc1F 307463238 572526837 /nfs/dbraw/zinc/52/68/37/572526837.db2.gz GURUFMDRJUXDPZ-UHFFFAOYSA-N 0 2 184.145 1.337 10 30 ADEELN C#CCONc1ncc(F)cc1F 307463238 572526840 /nfs/dbraw/zinc/52/68/40/572526840.db2.gz GURUFMDRJUXDPZ-UHFFFAOYSA-N 0 2 184.145 1.337 10 30 ADEELN CC[C@@H](C#N)[N@@H+]1CC[C@H](CC(=O)[O-])C1 84380532 572534918 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