smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2ncccc2C(=O)N(C)C)n1 ZINC000001532072 557271429 /nfs/dbraw/zinc/27/14/29/557271429.db2.gz RTCOGUMHFFWOJV-UHFFFAOYSA-N -1 0 410.412 0.305 50 30 in-vitro HCEARM CCOC(=O)c1sc([N-]N=C2C(=O)NC(=S)NC2=O)c(C(=O)OCC)c1C ZINC000001786832 557287796 /nfs/dbraw/zinc/28/77/96/557287796.db2.gz RKCJKELTTFWIFE-UHFFFAOYSA-N -1 0 412.449 0.709 50 30 HCEARM CCOc1nc(NC)nc(NC(=O)N=S(=O)([O-])c2ccccc2C(=O)OC)n1 ZINC000002566361 557356833 /nfs/dbraw/zinc/35/68/33/557356833.db2.gz ZINJLDJMHCUBIP-UHFFFAOYSA-N -1 0 410.412 0.813 50 30 HCEARM CC(=O)Nc1c(O)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[n-]c1=O ZINC000002746457 568806098 /nfs/dbraw/zinc/80/60/98/568806098.db2.gz DWAPSEWIOXUURY-UHFFFAOYSA-N -1 0 419.488 0.687 50 30 HCEARM O=C1[N-]C(=O)C(=NNc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)C(=O)N1 ZINC000002958068 557430944 /nfs/dbraw/zinc/43/09/44/557430944.db2.gz NGYGHTDZZICDGV-UHFFFAOYSA-N -1 0 413.415 0.572 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1 ZINC000004556389 558725823 /nfs/dbraw/zinc/72/58/23/558725823.db2.gz SCPPVDISFUAALC-CXAGYDPISA-N -1 0 401.400 0.474 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(C#N)cc3)[C@@H]2SC1 ZINC000004556390 558725804 /nfs/dbraw/zinc/72/58/04/558725804.db2.gz SCPPVDISFUAALC-DYVFJYSZSA-N -1 0 401.400 0.474 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@H]2SC1 ZINC000004556391 558725959 /nfs/dbraw/zinc/72/59/59/558725959.db2.gz SCPPVDISFUAALC-SUMWQHHRSA-N -1 0 401.400 0.474 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H]2SC1 ZINC000004556392 558725906 /nfs/dbraw/zinc/72/59/06/558725906.db2.gz SCPPVDISFUAALC-GUYCJALGSA-N -1 0 401.400 0.474 50 30 HCEARM C[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]21 ZINC000004879584 557609248 /nfs/dbraw/zinc/60/92/48/557609248.db2.gz SRPCXEFYFVDUFQ-KBKZQPOHSA-N -1 0 401.371 0.246 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000005266634 560554096 /nfs/dbraw/zinc/55/40/96/560554096.db2.gz FGFSDGGPUFKKEF-ZSPRGJAKSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000005266636 560554050 /nfs/dbraw/zinc/55/40/50/560554050.db2.gz FGFSDGGPUFKKEF-GHBQHLJCSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F ZINC000005266639 560554049 /nfs/dbraw/zinc/55/40/49/560554049.db2.gz FGFSDGGPUFKKEF-XURMGJQESA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F ZINC000005266641 560554086 /nfs/dbraw/zinc/55/40/86/560554086.db2.gz FGFSDGGPUFKKEF-GXWWUJSJSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005270653 560560841 /nfs/dbraw/zinc/56/08/41/560560841.db2.gz CZLHHICPDSVCQA-BFESSNOMSA-N -1 0 416.452 0.524 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005270660 560560861 /nfs/dbraw/zinc/56/08/61/560560861.db2.gz CZLHHICPDSVCQA-VHLXVWNNSA-N -1 0 416.452 0.524 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1 ZINC000005270668 560560848 /nfs/dbraw/zinc/56/08/48/560560848.db2.gz CZLHHICPDSVCQA-YHCMSDNUSA-N -1 0 416.452 0.524 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1 ZINC000005270675 560560870 /nfs/dbraw/zinc/56/08/70/560560870.db2.gz CZLHHICPDSVCQA-VLCBPTRESA-N -1 0 416.452 0.524 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000005305908 560563445 /nfs/dbraw/zinc/56/34/45/560563445.db2.gz OPWLYUQJNXEOSY-YQTDRKPDSA-N -1 0 412.489 0.427 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000005305911 560563455 /nfs/dbraw/zinc/56/34/55/560563455.db2.gz OPWLYUQJNXEOSY-IKZORZIJSA-N -1 0 412.489 0.427 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1 ZINC000005305918 560563439 /nfs/dbraw/zinc/56/34/39/560563439.db2.gz OPWLYUQJNXEOSY-NERIXLHVSA-N -1 0 412.489 0.427 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1 ZINC000005305925 560563480 /nfs/dbraw/zinc/56/34/80/560563480.db2.gz OPWLYUQJNXEOSY-LKXWOGMASA-N -1 0 412.489 0.427 50 30 HCEARM Cc1ccc(CN2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005307904 560563676 /nfs/dbraw/zinc/56/36/76/560563676.db2.gz AEWNLXCIUVEFRK-YQTDRKPDSA-N -1 0 412.489 0.693 50 30 HCEARM Cc1ccc(CN2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005307906 560563739 /nfs/dbraw/zinc/56/37/39/560563739.db2.gz AEWNLXCIUVEFRK-IKZORZIJSA-N -1 0 412.489 0.693 50 30 HCEARM Cc1ccc(CN2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005307909 560563729 /nfs/dbraw/zinc/56/37/29/560563729.db2.gz AEWNLXCIUVEFRK-NERIXLHVSA-N -1 0 412.489 0.693 50 30 HCEARM Cc1ccc(CN2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005307912 560563726 /nfs/dbraw/zinc/56/37/26/560563726.db2.gz AEWNLXCIUVEFRK-LKXWOGMASA-N -1 0 412.489 0.693 50 30 HCEARM Cn1c2nc(Br)n(CCN=Nc3ccc(C(=O)[O-])cc3)c2c(=O)[nH]c1=O ZINC000005358537 557646665 /nfs/dbraw/zinc/64/66/65/557646665.db2.gz XVFWMEWZVQJSOQ-UBKPWBPPSA-N -1 0 421.211 0.982 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000006658820 569083508 /nfs/dbraw/zinc/08/35/08/569083508.db2.gz QFZHRLOSWAPHEF-ZSPRGJAKSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000006658821 569083535 /nfs/dbraw/zinc/08/35/35/569083535.db2.gz QFZHRLOSWAPHEF-GHBQHLJCSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1 ZINC000006658822 569083500 /nfs/dbraw/zinc/08/35/00/569083500.db2.gz QFZHRLOSWAPHEF-XURMGJQESA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1 ZINC000006658823 569083499 /nfs/dbraw/zinc/08/34/99/569083499.db2.gz QFZHRLOSWAPHEF-GXWWUJSJSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000006658978 569083650 /nfs/dbraw/zinc/08/36/50/569083650.db2.gz UPLMNQZNRVOLTJ-ZSPRGJAKSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000006658979 569083632 /nfs/dbraw/zinc/08/36/32/569083632.db2.gz UPLMNQZNRVOLTJ-GHBQHLJCSA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1 ZINC000006658980 569083619 /nfs/dbraw/zinc/08/36/19/569083619.db2.gz UPLMNQZNRVOLTJ-XURMGJQESA-N -1 0 402.425 0.528 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1 ZINC000006658981 569083612 /nfs/dbraw/zinc/08/36/12/569083612.db2.gz UPLMNQZNRVOLTJ-GXWWUJSJSA-N -1 0 402.425 0.528 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1 ZINC000006810406 569134335 /nfs/dbraw/zinc/13/43/35/569134335.db2.gz SERGWHIGYVHAOQ-CXAGYDPISA-N -1 0 401.400 0.474 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1 ZINC000006810407 569134308 /nfs/dbraw/zinc/13/43/08/569134308.db2.gz SERGWHIGYVHAOQ-DYVFJYSZSA-N -1 0 401.400 0.474 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@H]2SC1 ZINC000006810408 569134297 /nfs/dbraw/zinc/13/42/97/569134297.db2.gz SERGWHIGYVHAOQ-SUMWQHHRSA-N -1 0 401.400 0.474 50 30 HCEARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3cccc(C#N)c3)[C@@H]2SC1 ZINC000006810409 569134337 /nfs/dbraw/zinc/13/43/37/569134337.db2.gz SERGWHIGYVHAOQ-GUYCJALGSA-N -1 0 401.400 0.474 50 30 HCEARM CCCCCCCCSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000008234408 569069931 /nfs/dbraw/zinc/06/99/31/569069931.db2.gz MJWCZWAVSJZQNL-KBPBESRZSA-N -1 0 419.544 0.958 50 30 in-vivo HCEARM O=C([O-])CCN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1 ZINC000008829975 571122849 /nfs/dbraw/zinc/12/28/49/571122849.db2.gz VYBMUZYWZUECGK-AYOQOUSVSA-N -1 0 417.374 0.836 50 30 HCEARM O=C([O-])CCN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1 ZINC000008829976 571122773 /nfs/dbraw/zinc/12/27/73/571122773.db2.gz VYBMUZYWZUECGK-ZYSHUDEJSA-N -1 0 417.374 0.836 50 30 HCEARM O=C([O-])c1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000009057554 571216798 /nfs/dbraw/zinc/21/67/98/571216798.db2.gz DQKHZCFEBUNREM-DEDYPNTBSA-N -1 0 413.438 0.689 50 30 HCEARM O=C([O-])c1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000009296512 557835186 /nfs/dbraw/zinc/83/51/86/557835186.db2.gz OVRNNRNVCQVPPQ-DEDYPNTBSA-N -1 0 413.438 0.689 50 30 HCEARM COc1ccc(NS(=O)(=O)c2ccc(NN=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1 ZINC000009546222 571267685 /nfs/dbraw/zinc/26/76/85/571267685.db2.gz KNIDUHGWXMJZOK-UHFFFAOYSA-N -1 0 417.403 0.630 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000009581006 527613702 /nfs/dbraw/zinc/61/37/02/527613702.db2.gz DEBWFGVFCMCRFH-ZJVHTTKQSA-N -1 0 420.415 0.667 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000009581007 571270919 /nfs/dbraw/zinc/27/09/19/571270919.db2.gz DEBWFGVFCMCRFH-BCJLPTRNSA-N -1 0 420.415 0.667 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000009581008 527614104 /nfs/dbraw/zinc/61/41/04/527614104.db2.gz DEBWFGVFCMCRFH-KCSHYBADSA-N -1 0 420.415 0.667 50 30 HCEARM O=C([O-])COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000009581009 571270906 /nfs/dbraw/zinc/27/09/06/571270906.db2.gz DEBWFGVFCMCRFH-YOSPKHMWSA-N -1 0 420.415 0.667 50 30 HCEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000011907319 569399059 /nfs/dbraw/zinc/39/90/59/569399059.db2.gz VFRGEUJVIJRWNP-UGTBCDFGSA-N -1 0 412.445 0.882 50 30 HCEARM COC(=O)CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C#N)c2)cc1 ZINC000012507870 568839854 /nfs/dbraw/zinc/83/98/54/568839854.db2.gz UKGCZYQMOILCKO-UHFFFAOYSA-N -1 0 409.445 0.810 50 30 HCEARM O=C([O-])C[C@@H]1S/C(=N\NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O ZINC000013154214 558524301 /nfs/dbraw/zinc/52/43/01/558524301.db2.gz YOUGLIOPAOBOSP-RPIBDXEDSA-N -1 0 410.411 0.144 50 30 HCEARM O=C([O-])C[C@H]1S/C(=N\NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O ZINC000013154215 558524339 /nfs/dbraw/zinc/52/43/39/558524339.db2.gz YOUGLIOPAOBOSP-CINSFREOSA-N -1 0 410.411 0.144 50 30 HCEARM CCCCCCCCSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000014880561 558675973 /nfs/dbraw/zinc/67/59/73/558675973.db2.gz MJWCZWAVSJZQNL-ZIAGYGMSSA-N -1 0 419.544 0.958 50 30 HCEARM CCCCCCCCSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000014880563 558675957 /nfs/dbraw/zinc/67/59/57/558675957.db2.gz MJWCZWAVSJZQNL-KGLIPLIRSA-N -1 0 419.544 0.958 50 30 HCEARM CCCCCCCCSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-] ZINC000014880565 558675913 /nfs/dbraw/zinc/67/59/13/558675913.db2.gz MJWCZWAVSJZQNL-UONOGXRCSA-N -1 0 419.544 0.958 50 30 in-vivo HCEARM O=C1Nc2ccccc2C1=N[N-]c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000015228045 558728969 /nfs/dbraw/zinc/72/89/69/558728969.db2.gz YOOJLNFKPVYIMS-UHFFFAOYSA-N -1 0 410.438 0.313 50 30 HCEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000016740995 569262124 /nfs/dbraw/zinc/26/21/24/569262124.db2.gz VFRGEUJVIJRWNP-QURLRPPQSA-N -1 0 412.445 0.882 50 30 HCEARM O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000016740996 569262077 /nfs/dbraw/zinc/26/20/77/569262077.db2.gz VFRGEUJVIJRWNP-LJYBXKELSA-N -1 0 412.445 0.882 50 30 HCEARM O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000016740997 569262114 /nfs/dbraw/zinc/26/21/14/569262114.db2.gz VFRGEUJVIJRWNP-VEQFTYGZSA-N -1 0 412.445 0.882 50 30 HCEARM C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4C[C@H]3C[C@@H]12 ZINC000022066481 558461335 /nfs/dbraw/zinc/46/13/35/558461335.db2.gz XDVCLKFLRAWGIT-ADOAZJKMSA-N -1 0 414.414 0.121 50 30 in-man HCEARM CC1(C)CC(=O)C(=CNCCN2CCN(CCCCS(=O)(=O)[O-])CC2)C(=O)C1 ZINC000022875287 520252122 /nfs/dbraw/zinc/25/21/22/520252122.db2.gz SQHZAYSMLWUALH-UHFFFAOYSA-N -1 0 415.556 0.704 50 30 HCEARM O=C([O-])C[C@@H]1S/C(=N/NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O ZINC000033414305 527631407 /nfs/dbraw/zinc/63/14/07/527631407.db2.gz YOUGLIOPAOBOSP-JJTBQNNYSA-N -1 0 410.411 0.144 50 30 HCEARM O=C([O-])C[C@H]1S/C(=N/NC2=c3ccccc3=NC2=O)N(c2ccc(O)cc2)C1=O ZINC000033414306 527637199 /nfs/dbraw/zinc/63/71/99/527637199.db2.gz YOUGLIOPAOBOSP-YMVIQGDUSA-N -1 0 410.411 0.144 50 30 HCEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000040116196 520554766 /nfs/dbraw/zinc/55/47/66/520554766.db2.gz QVNGVUDERAHBGQ-UHFFFAOYSA-N -1 0 405.498 0.700 50 30 HCEARM C[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)C[C@@H]3C[C@H]21 ZINC000059402062 558935305 /nfs/dbraw/zinc/93/53/05/558935305.db2.gz SRPCXEFYFVDUFQ-QRQWKVQDSA-N -1 0 401.371 0.246 50 30 HCEARM NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc(S(N)(=O)=O)cc2)c1=O ZINC000100530580 559219993 /nfs/dbraw/zinc/21/99/93/559219993.db2.gz ACFPVXQQIWJNQI-XSFVSMFZSA-N -1 0 402.461 0.592 50 30 HCEARM C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCN2CCOCC2)c1=O ZINC000100643334 559249573 /nfs/dbraw/zinc/24/95/73/559249573.db2.gz LYPQJCHKGPWNLA-UHFFFAOYSA-N -1 0 417.462 0.972 50 30 HCEARM C=CCn1c2ccccc2c([O-])c(C(=O)Nc2nnc(S(N)(=O)=O)s2)c1=O ZINC000101351076 571304465 /nfs/dbraw/zinc/30/44/65/571304465.db2.gz YYBUAWPAICZGAZ-UHFFFAOYSA-N -1 0 407.433 0.644 50 30 HCEARM C=CCn1c([O-])c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101761799 560800226 /nfs/dbraw/zinc/80/02/26/560800226.db2.gz SLDONGYVHJFBHJ-NSHDSACASA-N -1 0 402.407 0.893 50 30 HCEARM C=CCn1c([O-])c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101761801 560800249 /nfs/dbraw/zinc/80/02/49/560800249.db2.gz SLDONGYVHJFBHJ-LLVKDONJSA-N -1 0 402.407 0.893 50 30 HCEARM C=CCn1c([O-])c(C2=NN[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101761807 560800255 /nfs/dbraw/zinc/80/02/55/560800255.db2.gz YUPLBDOMUCOSDN-NSHDSACASA-N -1 0 402.407 0.893 50 30 HCEARM C=CCn1c([O-])c(C2=NN[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101761811 560800211 /nfs/dbraw/zinc/80/02/11/560800211.db2.gz YUPLBDOMUCOSDN-LLVKDONJSA-N -1 0 402.407 0.893 50 30 HCEARM C[C@]1([C@@H]2CC(=O)C3C([O-])=C(C(N)=O)C(=O)C[C@@H]3[C@@H]2O)OC(=O)c2c1cccc2O ZINC000104098289 569359132 /nfs/dbraw/zinc/35/91/32/569359132.db2.gz NAHAJYUYBHKXEO-XBUZSDQQSA-N -1 0 401.371 0.230 50 30 HCEARM C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)NC1=S ZINC000230030455 568802892 /nfs/dbraw/zinc/80/28/92/568802892.db2.gz MDPRWFAINGJGMW-KSSFIOAISA-N -1 0 402.432 0.772 50 30 HCEARM C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)NC1=S ZINC000247995222 569057540 /nfs/dbraw/zinc/05/75/40/569057540.db2.gz MDPRWFAINGJGMW-KBXCAEBGSA-N -1 0 402.432 0.772 50 30 HCEARM C#CCN1CCC[C@H]1C(=O)NCCN=c1ncnc2n(C)[n-]c(Br)c1-2 ZINC000252506112 569291347 /nfs/dbraw/zinc/29/13/47/569291347.db2.gz QBPITUISFKUCQT-NSHDSACASA-N -1 0 406.288 0.125 50 30 HCEARM CC1(CCC(=O)NCCCCCC(=O)ON2C(=O)C[C@H](S(=O)(=O)[O-])C2=O)N=N1 ZINC000257354856 568817926 /nfs/dbraw/zinc/81/79/26/568817926.db2.gz BZLDEMMKSASVCQ-JTQLQIEISA-N -1 0 418.428 0.099 50 30 HCEARM CC1(CCC(=O)NCCCCCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)[O-])C2=O)N=N1 ZINC000257354857 568817883 /nfs/dbraw/zinc/81/78/83/568817883.db2.gz BZLDEMMKSASVCQ-SNVBAGLBSA-N -1 0 418.428 0.099 50 30 HCEARM C[C@]1([C@@H]2CC(=O)C3C([O-])=C(C(N)=O)C(=O)C[C@H]3[C@H]2O)OC(=O)c2c1cccc2O ZINC000257357278 568818126 /nfs/dbraw/zinc/81/81/26/568818126.db2.gz NAHAJYUYBHKXEO-IZPDLSLCSA-N -1 0 401.371 0.230 50 30 HCEARM C[C@]1([C@@H]2CC(=O)C3C([O-])=C(C(N)=O)C(=O)C[C@@H]3[C@H]2O)OC(=O)c2c1cccc2O ZINC000257357279 568818044 /nfs/dbraw/zinc/81/80/44/568818044.db2.gz NAHAJYUYBHKXEO-KJZHAODKSA-N -1 0 401.371 0.230 50 30 HCEARM C[C@]1([C@@H]2CC(=O)C3C([O-])=C(C(N)=O)C(=O)C[C@H]3[C@@H]2O)OC(=O)c2c1cccc2O ZINC000257357280 568818054 /nfs/dbraw/zinc/81/80/54/568818054.db2.gz NAHAJYUYBHKXEO-ZSDGYXDGSA-N -1 0 401.371 0.230 50 30 HCEARM Cc1cc([N+](=O)[O-])c(C#N)cc1[N-]S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C ZINC000328594066 559167155 /nfs/dbraw/zinc/16/71/55/559167155.db2.gz NGCIMSCWFPTWQZ-UHFFFAOYSA-N -1 0 416.375 0.923 50 30 HCEARM