smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)S/C1=N\c1ccccc1 ZINC000408932511 560656098 /nfs/dbraw/zinc/65/60/98/560656098.db2.gz CUQBPGANCKINBS-GTFONSFASA-N -1 1 402.903 4.686 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)cc1 ZINC000010329328 557860458 /nfs/dbraw/zinc/86/04/58/557860458.db2.gz WTLFMJYSLHVLCL-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C)c3)c2)c1 ZINC000223950982 559189384 /nfs/dbraw/zinc/18/93/84/559189384.db2.gz AMPSGOKBKHDXSA-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2ccccc2)c1 ZINC000005800187 557675288 /nfs/dbraw/zinc/67/52/88/557675288.db2.gz MJPSJHRLWDBVNR-NRFANRHFSA-N -1 1 403.409 4.617 40 30 HJEBMM Cc1ccc(N=C2NC(=O)/C(=C\c3ccc([O-])c(Br)c3)S2)c(C)c1 ZINC000408723890 557773179 /nfs/dbraw/zinc/77/31/79/557773179.db2.gz YUYFVZMOTDKZNG-CXUHLZMHSA-N -1 1 403.301 4.663 40 30 HJEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])C(C)C ZINC000059402181 569048400 /nfs/dbraw/zinc/04/84/00/569048400.db2.gz PTLVXDVBQMZKGK-SILNSSARSA-N -1 1 424.910 4.883 40 30 HJEBMM COc1cc(C=NNc2ccccc2C)c(Br)c(Br)c1[O-] ZINC000005421126 557652847 /nfs/dbraw/zinc/65/28/47/557652847.db2.gz GUTXGAVNSWURGP-QGMBQPNBSA-N -1 1 414.097 4.680 40 30 HJEBMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1 ZINC000005924988 557681133 /nfs/dbraw/zinc/68/11/33/557681133.db2.gz AJXVVJAUQHSRGN-HXUWFJFHSA-N -1 1 405.475 4.930 40 30 HJEBMM COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C([O-])C(=O)N1c1ccccc1 ZINC000006381797 557700821 /nfs/dbraw/zinc/70/08/21/557700821.db2.gz QZDRHXKBJFCAKU-OAQYLSRUSA-N -1 1 403.409 4.617 40 30 HJEBMM C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c1 ZINC000224563904 559246621 /nfs/dbraw/zinc/24/66/21/559246621.db2.gz LZDXKJZMFBQWJN-UHFFFAOYSA-N -1 1 422.506 4.695 40 30 HJEBMM CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2ccc(CC(=O)[O-])cc2)c1C ZINC000408692040 557707905 /nfs/dbraw/zinc/70/79/05/557707905.db2.gz BXYBZXNZJFYVSB-MFKUBSTISA-N -1 1 415.497 4.537 40 30 HJEBMM CCn1c([N-][NH+]=Cc2cc(C)n(-c3ccc(CC(=O)[O-])cc3)c2C)nc2ccccc21 ZINC000408692040 557707908 /nfs/dbraw/zinc/70/79/08/557707908.db2.gz BXYBZXNZJFYVSB-MFKUBSTISA-N -1 1 415.497 4.537 40 30 HJEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1 ZINC000408694052 557711874 /nfs/dbraw/zinc/71/18/74/557711874.db2.gz AFBUZBIRWRBDIE-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2[O-])c(Br)c1 ZINC000100456663 559135510 /nfs/dbraw/zinc/13/55/10/559135510.db2.gz VHILHGOJDYNTFV-FRKPEAEDSA-N -1 1 400.026 4.576 40 30 HJEBMM O=C([O-])c1ccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2)cc1 ZINC000409067269 560672459 /nfs/dbraw/zinc/67/24/59/560672459.db2.gz PZOZEUGUZCGECD-KBKYJPHKSA-N -1 1 415.371 4.824 40 30 HJEBMM Cc1cccnc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl ZINC000027061634 525534722 /nfs/dbraw/zinc/53/47/22/525534722.db2.gz KNRNNUGCKULIDZ-IBGZPJMESA-N -1 1 404.853 4.826 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3)c2)cc1 ZINC000408606657 557518553 /nfs/dbraw/zinc/51/85/53/557518553.db2.gz LHPWHPRDFPVJSF-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM Cc1cccnc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl ZINC000027061638 525533867 /nfs/dbraw/zinc/53/38/67/525533867.db2.gz KNRNNUGCKULIDZ-LJQANCHMSA-N -1 1 404.853 4.826 40 30 HJEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000005409011 560627102 /nfs/dbraw/zinc/62/71/02/560627102.db2.gz YHRBVAGPNVBJJX-FQEVSTJZSA-N -1 1 404.853 4.826 40 30 HJEBMM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1O ZINC000006600353 560631846 /nfs/dbraw/zinc/63/18/46/560631846.db2.gz FAGBDQRQXNZOAZ-FSJBWODESA-N -1 1 419.393 4.964 40 30 HJEBMM [O-]/N=C/c1cc(Br)cc(Br)c1OCc1ccc(F)cc1 ZINC000409042333 560669069 /nfs/dbraw/zinc/66/90/69/560669069.db2.gz MLEVZCUAWXOWGF-CNHKJKLMSA-N -1 1 403.045 4.738 40 30 HJEBMM CCOc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCc1ccc(Cl)cc1 ZINC000005236553 560737113 /nfs/dbraw/zinc/73/71/13/560737113.db2.gz DJXFLZBJZHZQKD-SRZZPIQSSA-N -1 1 402.907 4.762 40 30 HJEBMM O=S(=O)([N-]c1ccc(/C(=N\O)c2ccccc2)cc1)c1ccc2ccccc2c1 ZINC000016450758 558792509 /nfs/dbraw/zinc/79/25/09/558792509.db2.gz ZVUPIOVZEWCOON-VHXPQNKSSA-N -1 1 402.475 4.867 40 30 HJEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000005409082 560627142 /nfs/dbraw/zinc/62/71/42/560627142.db2.gz YHRBVAGPNVBJJX-HXUWFJFHSA-N -1 1 404.853 4.826 40 30 HJEBMM CCCCOC(=O)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000408966143 560658082 /nfs/dbraw/zinc/65/80/82/560658082.db2.gz ZCAOUBMSUDAWMR-UDWIEESQSA-N -1 1 423.250 4.704 40 30 HJEBMM O=C([O-])c1cccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2)c1 ZINC000409108968 560677588 /nfs/dbraw/zinc/67/75/88/560677588.db2.gz YZLGONXEHVCAOD-KBKYJPHKSA-N -1 1 415.371 4.824 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)c1 ZINC000060014550 568929243 /nfs/dbraw/zinc/92/92/43/568929243.db2.gz DKVWGESVCNQBNC-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C([O-])C(=O)N2c2ccccc2)c1 ZINC000018207818 558833394 /nfs/dbraw/zinc/83/33/94/558833394.db2.gz MJPSJHRLWDBVNR-OAQYLSRUSA-N -1 1 403.409 4.617 40 30 HJEBMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000015304193 558731127 /nfs/dbraw/zinc/73/11/27/558731127.db2.gz PJCIQUHXAYRLGO-FQEVSTJZSA-N -1 1 418.380 4.517 40 30 HJEBMM CSc1cc(Cl)c(C)cc1S(=O)(=O)[N-]C(=O)Nc1ccc(Cl)cc1 ZINC000001857854 557292432 /nfs/dbraw/zinc/29/24/32/557292432.db2.gz STQQHZQEPYBXLF-UHFFFAOYSA-N -1 1 405.328 4.739 40 30 HJEBMM CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C([O-])Nc1ccc(Cl)cc1 ZINC000001857854 557292435 /nfs/dbraw/zinc/29/24/35/557292435.db2.gz STQQHZQEPYBXLF-UHFFFAOYSA-N -1 1 405.328 4.739 40 30 HJEBMM CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc(O)c(-c3nc4ccccc4o3)c2)c1[O-] ZINC000016688219 558800006 /nfs/dbraw/zinc/80/00/06/558800006.db2.gz FAGBDQRQXNZOAZ-FMCGGJTJSA-N -1 1 419.393 4.964 40 30 HJEBMM C=CCN1C(=O)C(=Cc2cc(C)n(-c3c(C)cccc3CC)c2C)C(=O)[N-]C1=S ZINC000001153640 560727321 /nfs/dbraw/zinc/72/73/21/560727321.db2.gz GBWWBQJNTBLXBR-CPNJWEJPSA-N -1 1 407.539 4.618 40 30 HJEBMM CC(=NOC(=O)Nc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000016310586 558785375 /nfs/dbraw/zinc/78/53/75/558785375.db2.gz RGRVUKKUENLKTI-JJIBRWJFSA-N -1 1 423.494 4.769 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C)c3)c2)cc1 ZINC000223950908 559189423 /nfs/dbraw/zinc/18/94/23/559189423.db2.gz IOUQRUNQFICKEM-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM C=CCc1cc(C=C2SC(=S)[N-]C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409346076 560714860 /nfs/dbraw/zinc/71/48/60/560714860.db2.gz MOHCWDRZFXVYAV-CPNJWEJPSA-N -1 1 411.548 4.882 40 30 HJEBMM O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccc([O-])c(Br)c1 ZINC000408532797 557315739 /nfs/dbraw/zinc/31/57/39/557315739.db2.gz VXXZZNHDMIGNLB-ZSOIEALJSA-N -1 1 409.692 4.700 40 30 HJEBMM Cc1cc(Br)c([O-])c(/C=N/CCNc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000006796498 557721666 /nfs/dbraw/zinc/72/16/66/557721666.db2.gz CZMNWKRAYIPOMC-DJKKODMXSA-N -1 1 412.671 4.556 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)cc1 ZINC000223957700 559189354 /nfs/dbraw/zinc/18/93/54/559189354.db2.gz ORFAUNDITBOESO-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM CCOCCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)S/C1=N/c1ccccc1 ZINC000408928403 560655213 /nfs/dbraw/zinc/65/52/13/560655213.db2.gz AVULTGDKSZWJHY-YISMEOAQSA-N -1 1 402.903 4.686 40 30 HJEBMM CCN1C(=O)/C(=C\c2ccc([O-])c(Br)c2)S/C1=N/c1ccc(F)cc1 ZINC000409220584 560698606 /nfs/dbraw/zinc/69/86/06/560698606.db2.gz BUCOGUWEHVGCKT-XSGZQOPMSA-N -1 1 421.291 4.918 40 30 HJEBMM CCCCCCCCCCCCCCCCc1c(C(=O)OC)nc(NN)[n-]c1=O ZINC000073408059 558986324 /nfs/dbraw/zinc/98/63/24/558986324.db2.gz FHPQPNHZJPOIBF-UHFFFAOYSA-N -1 1 408.587 4.866 40 30 HJEBMM [O-]/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1F ZINC000409055924 560671609 /nfs/dbraw/zinc/67/16/09/560671609.db2.gz KEPAKXHDWNNAJE-CNHKJKLMSA-N -1 1 403.045 4.738 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000010328445 569343715 /nfs/dbraw/zinc/34/37/15/569343715.db2.gz UOSZKSXGZDGCPJ-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000408617143 557543893 /nfs/dbraw/zinc/54/38/93/557543893.db2.gz HVYYLBBGPQFJQX-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc([O-])c(Cl)c1 ZINC000408779670 560640900 /nfs/dbraw/zinc/64/09/00/560640900.db2.gz HERLOMKWUGDCLN-ZSOIEALJSA-N -1 1 409.692 4.700 40 30 HJEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/[O-])cc1Br ZINC000409091166 560675284 /nfs/dbraw/zinc/67/52/84/560675284.db2.gz PXERWHFODXXMKN-FBCYGCLPSA-N -1 1 405.126 4.977 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000010366899 569344190 /nfs/dbraw/zinc/34/41/90/569344190.db2.gz YDJZYGIUDDLIGU-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3C)c2)c1 ZINC000223943229 559189254 /nfs/dbraw/zinc/18/92/54/559189254.db2.gz TUCKQQPEMDIJBJ-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM CCOc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Cl)c1[O-] ZINC000408563970 557470749 /nfs/dbraw/zinc/47/07/49/557470749.db2.gz SYTCSRBHYBPNEL-UXBLZVDNSA-N -1 1 404.793 4.904 40 30 HJEBMM COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C([O-])C(=O)N1c1ccccc1 ZINC000005800229 557675260 /nfs/dbraw/zinc/67/52/60/557675260.db2.gz QZDRHXKBJFCAKU-NRFANRHFSA-N -1 1 403.409 4.617 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)c1 ZINC000010336760 557861145 /nfs/dbraw/zinc/86/11/45/557861145.db2.gz UMUZXNVBNYSDPE-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM O=C([O-])c1ccc(COc2ccccc2C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000408959783 560657615 /nfs/dbraw/zinc/65/76/15/560657615.db2.gz FVAMUPNLJIQLLM-RAWMCFOBSA-N -1 1 415.371 4.824 40 30 HJEBMM COc1cc(/C=N/[O-])c(Br)cc1OCc1ccc(Br)cc1 ZINC000033572488 569362358 /nfs/dbraw/zinc/36/23/58/569362358.db2.gz HDVZRLAIBGKOND-QGMBQPNBSA-N -1 1 415.081 4.607 40 30 HJEBMM O=C(NCc1ccc(F)cc1)c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000002938444 557428524 /nfs/dbraw/zinc/42/85/24/557428524.db2.gz FPEUOKGBTZFFIP-UHFFFAOYSA-N -1 1 418.877 4.785 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000408621241 557546287 /nfs/dbraw/zinc/54/62/87/557546287.db2.gz OUIOIHXNNQUYCX-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM N#Cc1c(SCC(=O)c2ccc([O-])c(O)c2)nc(-c2ccccc2)c2c1CCCC2 ZINC000095117566 568596419 /nfs/dbraw/zinc/59/64/19/568596419.db2.gz SSVYEJCGJSQGDE-UHFFFAOYSA-N -1 1 416.502 4.885 40 30 HJEBMM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1 ZINC000059678790 568709935 /nfs/dbraw/zinc/70/99/35/568709935.db2.gz YZKUZFKTODMQDP-SSDVNMTOSA-N -1 1 412.833 4.800 40 30 HJEBMM O=S(=O)(Cc1ccccc1)[N-]c1ccc(Cl)cc1/C(=N/O)c1ccccc1 ZINC000006228615 557695092 /nfs/dbraw/zinc/69/50/92/557695092.db2.gz HHAZFOGDXKFOER-LSDHQDQOSA-N -1 1 400.887 4.509 40 30 HJEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000408694756 557709754 /nfs/dbraw/zinc/70/97/54/557709754.db2.gz MIZFYLHGGJGBMK-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM COc1ccccc1N=NC(=N[N-]c1ccccc1OC)C(=O)Nc1ccccc1 ZINC000104191515 559158919 /nfs/dbraw/zinc/15/89/19/559158919.db2.gz BOTYLIAGVOSWOZ-JIFSVQRTSA-N -1 1 403.442 4.852 40 30 HJEBMM Cc1cc(/N=C/c2ccc([O-])c(I)c2)ccc1Br ZINC000408904009 560651738 /nfs/dbraw/zinc/65/17/38/560651738.db2.gz CGSCSCUDZHQOQF-CAOOACKPSA-N -1 1 416.056 4.818 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3)c2)c1 ZINC000010314458 568988794 /nfs/dbraw/zinc/98/87/94/568988794.db2.gz KQPCDQVPAYPEPR-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2/C(=N/O)c2ccccc2)cc1 ZINC000005546060 557660531 /nfs/dbraw/zinc/66/05/31/557660531.db2.gz DNSKUASUJICKLH-LSDHQDQOSA-N -1 1 400.887 4.676 40 30 HJEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccccc2Cl)cc1 ZINC000006245002 560630299 /nfs/dbraw/zinc/63/02/99/560630299.db2.gz UGPURQDPLJVCAG-HXUWFJFHSA-N -1 1 404.853 4.826 40 30 HJEBMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000015304191 558731152 /nfs/dbraw/zinc/73/11/52/558731152.db2.gz PJCIQUHXAYRLGO-HXUWFJFHSA-N -1 1 418.380 4.517 40 30 HJEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 ZINC000085409812 559056845 /nfs/dbraw/zinc/05/68/45/559056845.db2.gz UQEUSCMNVYDQSY-CQSZACIVSA-N -1 1 402.884 4.641 40 30 HJEBMM CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1 ZINC000409286207 560705576 /nfs/dbraw/zinc/70/55/76/560705576.db2.gz ZGNALSYZHUMQPN-UHFFFAOYSA-N -1 1 420.694 4.524 40 30 HJEBMM COc1ccccc1N=NC(=N[N-]c1ccccc1OC)C(=O)Nc1ccccc1 ZINC000104191521 559158898 /nfs/dbraw/zinc/15/88/98/559158898.db2.gz BOTYLIAGVOSWOZ-IEBJKEOESA-N -1 1 403.442 4.852 40 30 HJEBMM [O-]c1ccc(/C=N/c2cccc(Br)c2)cc1I ZINC000408961135 560658203 /nfs/dbraw/zinc/65/82/03/560658203.db2.gz AKJPONLCFYVHOD-LZYBPNLTSA-N -1 1 402.029 4.510 40 30 HJEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1 ZINC000085409816 559056851 /nfs/dbraw/zinc/05/68/51/559056851.db2.gz UQEUSCMNVYDQSY-AWEZNQCLSA-N -1 1 402.884 4.641 40 30 HJEBMM COc1ccccc1N=NC(=N[N-]c1ccccc1OC)C(=O)Nc1ccccc1 ZINC000104191509 559158921 /nfs/dbraw/zinc/15/89/21/559158921.db2.gz BOTYLIAGVOSWOZ-XMHXSSCDSA-N -1 1 403.442 4.852 40 30 HJEBMM Cc1cc(C([O-])(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1 ZINC000104233541 559159334 /nfs/dbraw/zinc/15/93/34/559159334.db2.gz BELFXURAFAOISJ-UHFFFAOYSA-N -1 1 424.181 4.619 40 30 HJEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@H]2c2ccccc2Cl)cc1 ZINC000005409018 560627116 /nfs/dbraw/zinc/62/71/16/560627116.db2.gz UGPURQDPLJVCAG-FQEVSTJZSA-N -1 1 404.853 4.826 40 30 HJEBMM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000408911402 560653228 /nfs/dbraw/zinc/65/32/28/560653228.db2.gz NEUTZBIVVPUVAI-JJFYIABZSA-N -1 1 412.833 4.800 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)c(C)c2)cc1 ZINC000010314478 569343425 /nfs/dbraw/zinc/34/34/25/569343425.db2.gz WNZAMRFAPRJGLJ-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)c1 ZINC000010315179 569343594 /nfs/dbraw/zinc/34/35/94/569343594.db2.gz XPWNGJWFPSETEU-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM O=C([O-])c1cccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 ZINC000408907972 560652620 /nfs/dbraw/zinc/65/26/20/560652620.db2.gz AAGSVVAOYYGXQZ-CFRMEGHHSA-N -1 1 414.421 4.742 40 30 HJEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1Cl ZINC000085409722 559056867 /nfs/dbraw/zinc/05/68/67/559056867.db2.gz SCVSJJBDCPZLPU-AWEZNQCLSA-N -1 1 402.884 4.641 40 30 HJEBMM O=C1C(=N[N-]c2nncc3ccccc32)c2ccccc2N1Cc1ccccc1Cl ZINC000102978130 559153976 /nfs/dbraw/zinc/15/39/76/559153976.db2.gz YEYIZJZGAVKTRT-QLYXXIJNSA-N -1 1 413.868 4.646 40 30 HJEBMM COc1ccccc1N=NC(=N[N-]c1ccccc1OC)C(=O)Nc1ccccc1 ZINC000104191506 559158902 /nfs/dbraw/zinc/15/89/02/559158902.db2.gz BOTYLIAGVOSWOZ-LFBNEXSTSA-N -1 1 403.442 4.852 40 30 HJEBMM C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3C)c2)cc1 ZINC000223943149 559189371 /nfs/dbraw/zinc/18/93/71/559189371.db2.gz DPBMZKWAMBJTEW-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM [O-]c1ccc(/C=N/c2ccc(Br)cc2)cc1I ZINC000408904890 560651838 /nfs/dbraw/zinc/65/18/38/560651838.db2.gz QAMWEIWFSSSJDF-LZYBPNLTSA-N -1 1 402.029 4.510 40 30 HJEBMM C=CCN1C(=O)C(=Cc2cc(C)n(-c3cccc4ccccc43)c2C)C(=O)[N-]C1=S ZINC000001092470 560728028 /nfs/dbraw/zinc/72/80/28/560728028.db2.gz QHPVSNCJYFPHAD-XSFVSMFZSA-N -1 1 415.518 4.900 40 30 HJEBMM C=CCOc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2C)c1 ZINC000010367904 569344284 /nfs/dbraw/zinc/34/42/84/569344284.db2.gz VEWKDJNRDVNVHJ-UHFFFAOYSA-N -1 1 422.506 4.613 40 30 HJEBMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1 ZINC000005926641 557681058 /nfs/dbraw/zinc/68/10/58/557681058.db2.gz AJXVVJAUQHSRGN-FQEVSTJZSA-N -1 1 405.475 4.930 40 30 HJEBMM [O-]/N=C/c1cc(Br)cc(Br)c1OCc1cccc(F)c1 ZINC000409042418 560669112 /nfs/dbraw/zinc/66/91/12/560669112.db2.gz MWCICQPRNUOPDS-CNHKJKLMSA-N -1 1 403.045 4.738 40 30 HJEBMM Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Br)cc(Br)c1O ZINC000003042650 568848177 /nfs/dbraw/zinc/84/81/77/568848177.db2.gz GZWPNSFDKYVCPI-CNHKJKLMSA-N -1 1 413.065 4.674 40 30 HJEBMM O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1Cl ZINC000085409719 559056898 /nfs/dbraw/zinc/05/68/98/559056898.db2.gz SCVSJJBDCPZLPU-CQSZACIVSA-N -1 1 402.884 4.641 40 30 HJEBMM C=CCOc1c(Cl)cc(CNn2c(=S)[n-]nc2-c2ccccc2)cc1OC ZINC000008470168 560755311 /nfs/dbraw/zinc/75/53/11/560755311.db2.gz WQSVJRFJMKUCIJ-UHFFFAOYSA-N -1 1 402.907 4.578 40 30 HJEBMM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1sc(C)c(C)c1C(=O)[O-] ZINC000009259704 557832948 /nfs/dbraw/zinc/83/29/48/557832948.db2.gz VFOOOBMUFVOXDO-UFFVCSGVSA-N -1 1 412.471 4.825 40 30 HJEBMM O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4)cc(Br)c3[O-])cc2[nH]1 ZINC000016480937 558794073 /nfs/dbraw/zinc/79/40/73/558794073.db2.gz XISHYRJHXLVZKX-FSJBWODESA-N -1 1 422.282 4.666 40 30 HJEBMM