smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cn2)[C@@H]1c1ccccc1)c1ccccc1 ZINC000027025674 206009097 /nfs/dbraw/zinc/00/90/97/206009097.db2.gz QKJMXNHRZOOVHY-LJQANCHMSA-N -1 1 390.826 4.518 50 30 GJEAMM CCOc1ccc(/N=C/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100242754 520858293 /nfs/dbraw/zinc/85/82/93/520858293.db2.gz KQVCSAPMBUELPI-XQNSMLJCSA-N -1 1 394.496 4.945 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000018103016 526270580 /nfs/dbraw/zinc/27/05/80/526270580.db2.gz FAJSYAZYXFWONL-IBGZPJMESA-N -1 1 390.826 4.518 50 30 GJEAMM O=C([O-])c1ccc(N=NCc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 ZINC000005516441 526371990 /nfs/dbraw/zinc/37/19/90/526371990.db2.gz LDDVZIKVICTNPY-DHRITJCHSA-N -1 1 387.414 4.973 50 30 GJEAMM C=CCc1cc(C=C2SC(=O)[N-]C2=O)cc(OCC)c1OCc1ccccc1 ZINC000013114322 570240847 /nfs/dbraw/zinc/24/08/47/570240847.db2.gz IPOFSGPOMAOLOJ-UYRXBGFRSA-N -1 1 395.480 4.717 50 30 GJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccccc2)sc1C ZINC000006812802 570616970 /nfs/dbraw/zinc/61/69/70/570616970.db2.gz REQXVCUVTMHPRL-MRXNPFEDSA-N -1 1 396.493 4.604 50 30 GJEAMM N#Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl ZINC000012844719 210016572 /nfs/dbraw/zinc/01/65/72/210016572.db2.gz KJNQNQKYQXKXKI-UHFFFAOYSA-N -1 1 395.189 4.685 50 30 GJEAMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C(C)C)cc1)C1=C(CCCC1=O)N2 ZINC000006001601 204160961 /nfs/dbraw/zinc/16/09/61/204160961.db2.gz IBRRUBUROYBUPV-QGZVFWFLSA-N -1 1 395.528 4.570 50 30 GJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccs2)sc1C ZINC000005490371 570442033 /nfs/dbraw/zinc/44/20/33/570442033.db2.gz YXJORJOODCBMSP-INIZCTEOSA-N -1 1 396.493 4.604 50 30 GJEAMM O=C1C(=O)N(c2ccccc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(F)cc1 ZINC000004310842 204037351 /nfs/dbraw/zinc/03/73/51/204037351.db2.gz PHXZOYNQPNFTRM-HXUWFJFHSA-N -1 1 391.373 4.748 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000004310842 204037356 /nfs/dbraw/zinc/03/73/56/204037356.db2.gz PHXZOYNQPNFTRM-HXUWFJFHSA-N -1 1 391.373 4.748 50 30 GJEAMM CC(=O)N(c1nc(/C=C\C(=O)c2ccc([O-])cc2)cs1)c1ccc(C)cc1 ZINC000054895006 519475636 /nfs/dbraw/zinc/47/56/36/519475636.db2.gz FDBGMNMCBWLVPF-GHXNOFRVSA-N -1 1 378.453 4.738 50 30 GJEAMM COc1ccccc1/N=C/c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000100290615 524329437 /nfs/dbraw/zinc/32/94/37/524329437.db2.gz PROLZSJUYUKJEE-PXLXIMEGSA-N -1 1 380.469 4.555 50 30 GJEAMM CN(C)c1ccc([C@H](c2ccccc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000001226285 570259196 /nfs/dbraw/zinc/25/91/96/570259196.db2.gz HBGJYINZODNYJP-NRFANRHFSA-N -1 1 383.447 4.776 50 30 GJEAMM O=C(Nc1ccc(Br)cc1)c1cccc2c1-c1ccccc1/C2=N/[O-] ZINC000004473248 570376572 /nfs/dbraw/zinc/37/65/72/570376572.db2.gz VAPGFBJTSZUUNW-NMWGTECJSA-N -1 1 393.240 4.908 50 30 GJEAMM Cc1nc(-c2ccc(C(C)C)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c2)cs1 ZINC000065060165 570667987 /nfs/dbraw/zinc/66/79/87/570667987.db2.gz XZKVPYMUJRLOGT-UHFFFAOYSA-N -1 1 397.525 4.914 50 30 GJEAMM N#Cc1cccc(S(=O)(=O)[N-]c2cccc(-c3nc4ccccc4s3)c2)c1 ZINC000007109420 570791962 /nfs/dbraw/zinc/79/19/62/570791962.db2.gz ZQEXXLPRAAJAPV-UHFFFAOYSA-N -1 1 391.477 4.636 50 30 GJEAMM COc1ccc([C@@H]2Nc3ccccc3C(=O)N2[O-])cc1COc1ccccc1C ZINC000000655432 570950135 /nfs/dbraw/zinc/95/01/35/570950135.db2.gz JJPFJZAXMYVAOT-JOCHJYFZSA-N -1 1 390.439 4.538 50 30 GJEAMM O=C1c2ccccc2N[C@H](c2ccc(-c3ccc(Br)cc3)o2)N1[O-] ZINC000004618222 204058091 /nfs/dbraw/zinc/05/80/91/204058091.db2.gz SJQDMMADURQZHI-KRWDZBQOSA-N -1 1 385.217 4.665 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000005448729 204133476 /nfs/dbraw/zinc/13/34/76/204133476.db2.gz ZPWDWLZETJNNNW-LJQANCHMSA-N -1 1 390.826 4.518 50 30 GJEAMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000018100213 526030473 /nfs/dbraw/zinc/03/04/73/526030473.db2.gz CYDNAKKHRFUERC-GOSISDBHSA-N -1 1 390.464 4.543 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000005409284 204131087 /nfs/dbraw/zinc/13/10/87/204131087.db2.gz LOCZGZQTVRRHNE-MRXNPFEDSA-N -1 1 396.855 4.579 50 30 GJEAMM COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2O)c1[O-] ZINC000027497205 522973442 /nfs/dbraw/zinc/97/34/42/522973442.db2.gz UNAUIBVVHTYRPB-AWQFTUOYSA-N -1 1 378.812 4.716 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000102604087 526956558 /nfs/dbraw/zinc/95/65/58/526956558.db2.gz HIRCYUDYNXKCEM-YDJIHCHBSA-N -1 1 389.838 4.966 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000002955431 570319835 /nfs/dbraw/zinc/31/98/35/570319835.db2.gz LOCZGZQTVRRHNE-INIZCTEOSA-N -1 1 396.855 4.579 50 30 GJEAMM C=CCSc1nnc2c(n1)O[C@@H](c1ccc([O-])c(Cl)c1)Nc1ccccc1-2 ZINC000005725860 571043638 /nfs/dbraw/zinc/04/36/38/571043638.db2.gz LQJPDUCZCRNFIE-KRWDZBQOSA-N -1 1 398.875 4.679 50 30 GJEAMM C[C@@H]1CCc2c(sc([N-]C(=O)c3c(F)c(F)c(F)c(F)c3F)c2C#N)C1 ZINC000002737314 209381700 /nfs/dbraw/zinc/38/17/00/209381700.db2.gz PRNHJYZWDYAFPM-ZCFIWIBFSA-N -1 1 386.345 4.692 50 30 GJEAMM C/C(=N\OCc1ccccc1)c1c([O-])cc(C(C)C)n(-c2ccccc2)c1=O ZINC000101160960 518471949 /nfs/dbraw/zinc/47/19/49/518471949.db2.gz GLBRNZCSXNFRNY-JJIBRWJFSA-N -1 1 376.456 4.607 50 30 GJEAMM CCCCCCCCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000102970771 520042239 /nfs/dbraw/zinc/04/22/39/520042239.db2.gz PSHPEIVUWDAVNP-FZNBYNMYSA-N -1 1 384.472 4.654 50 30 GJEAMM N#Cc1c([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2 ZINC000002741976 570510907 /nfs/dbraw/zinc/51/09/07/570510907.db2.gz IUFSKOCOEHYYQS-UHFFFAOYSA-N -1 1 386.345 4.836 50 30 GJEAMM Cc1nc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)sc1C ZINC000006812805 570616998 /nfs/dbraw/zinc/61/69/98/570616998.db2.gz REQXVCUVTMHPRL-INIZCTEOSA-N -1 1 396.493 4.604 50 30 GJEAMM C=CCc1cc(C=C2SC(=O)[N-]C2=O)cc(OCC)c1OCc1ccccc1 ZINC000001012964 570746887 /nfs/dbraw/zinc/74/68/87/570746887.db2.gz IPOFSGPOMAOLOJ-CPNJWEJPSA-N -1 1 395.480 4.717 50 30 GJEAMM CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)[n-]c(=O)c1[C@H]2c1ccccc1 ZINC000044974084 570985496 /nfs/dbraw/zinc/98/54/96/570985496.db2.gz RLGMLJGIRZZTJT-IBGZPJMESA-N -1 1 397.478 4.638 50 30 GJEAMM Cc1nc(-c2ccc(C(C)C)c(S(=O)(=O)[N-]c3ccc(C#N)cc3)c2)cs1 ZINC000064669977 222078144 /nfs/dbraw/zinc/07/81/44/222078144.db2.gz LCHLKMBFPWRZOG-UHFFFAOYSA-N -1 1 397.525 4.914 50 30 GJEAMM O=C1C(=O)N(c2ccc(F)cc2)[C@@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000006813744 570617565 /nfs/dbraw/zinc/61/75/65/570617565.db2.gz WFJZGMDZNBVRMU-FQEVSTJZSA-N -1 1 391.373 4.748 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1F)c1ccccc1 ZINC000006813744 570617568 /nfs/dbraw/zinc/61/75/68/570617568.db2.gz WFJZGMDZNBVRMU-FQEVSTJZSA-N -1 1 391.373 4.748 50 30 GJEAMM CCOC(=O)C1=C(NC(=O)c2cc3c(s2)CCC3)[N-]c2ccccc2N=C1C ZINC000084792475 571038450 /nfs/dbraw/zinc/03/84/50/571038450.db2.gz RDRULCCRBUIWRD-UHFFFAOYSA-N -1 1 395.484 4.534 50 30 GJEAMM CC(=O)N(c1nc(/C=C/C(=O)c2ccc([O-])cc2)cs1)c1ccc(C)cc1 ZINC000054895009 519473373 /nfs/dbraw/zinc/47/33/73/519473373.db2.gz FDBGMNMCBWLVPF-KPKJPENVSA-N -1 1 378.453 4.738 50 30 GJEAMM CCCCCCCCOc1ccc(C=CC(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000102970769 520041097 /nfs/dbraw/zinc/04/10/97/520041097.db2.gz PSHPEIVUWDAVNP-YDYPUGOESA-N -1 1 384.472 4.654 50 30 GJEAMM COc1ccc(C(=O)Nc2cccc(/C=C3/CCc4cc([O-])ccc4C3=O)c2)cc1 ZINC000096402132 523754774 /nfs/dbraw/zinc/75/47/74/523754774.db2.gz XKDMHPIQZQQSAF-UYRXBGFRSA-N -1 1 399.446 4.866 50 30 GJEAMM CCN1C(=O)/C(=C\c2ccc([O-])c(Cl)c2)SC1=Nc1ccc(OC)cc1 ZINC000252589185 570419550 /nfs/dbraw/zinc/41/95/50/570419550.db2.gz AICYTJIJZLMJSJ-XADZQOGUSA-N -1 1 388.876 4.678 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000005448747 570440224 /nfs/dbraw/zinc/44/02/24/570440224.db2.gz RMPWKVCFNIWOOB-IBGZPJMESA-N -1 1 390.826 4.518 50 30 GJEAMM CC[C@@H](C)Sc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C)cc1)C1=C(CCCC1=O)N2 ZINC000000937273 570727710 /nfs/dbraw/zinc/72/77/10/570727710.db2.gz JEYCKUZMIHXEKX-DYVFJYSZSA-N -1 1 395.528 4.533 50 30 GJEAMM COc1cc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003162170 570795878 /nfs/dbraw/zinc/79/58/78/570795878.db2.gz WNUKOMQXRPTQAQ-WSDLNYQXSA-N -1 1 388.383 4.603 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cn2)[C@H]1c1ccccc1)c1ccccc1 ZINC000027025680 206009039 /nfs/dbraw/zinc/00/90/39/206009039.db2.gz QKJMXNHRZOOVHY-IBGZPJMESA-N -1 1 390.826 4.518 50 30 GJEAMM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000013161713 526270371 /nfs/dbraw/zinc/27/03/71/526270371.db2.gz WFJZGMDZNBVRMU-HXUWFJFHSA-N -1 1 391.373 4.748 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000013161713 526270372 /nfs/dbraw/zinc/27/03/72/526270372.db2.gz WFJZGMDZNBVRMU-HXUWFJFHSA-N -1 1 391.373 4.748 50 30 GJEAMM O=C1C(=O)N(c2ccccc2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(F)cc1 ZINC000102880049 526957633 /nfs/dbraw/zinc/95/76/33/526957633.db2.gz GFKAFTOLTSNDFD-YDJIHCHBSA-N -1 1 391.373 4.591 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1 ZINC000102880049 526957639 /nfs/dbraw/zinc/95/76/39/526957639.db2.gz GFKAFTOLTSNDFD-YDJIHCHBSA-N -1 1 391.373 4.591 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000100439857 526957734 /nfs/dbraw/zinc/95/77/34/526957734.db2.gz PCJUZTAKFXOWQL-NHFXJNLRSA-N -1 1 389.838 4.966 50 30 GJEAMM CN(C)c1ccc([C@@H](c2ccccc2)C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000004946897 570419173 /nfs/dbraw/zinc/41/91/73/570419173.db2.gz HBGJYINZODNYJP-OAQYLSRUSA-N -1 1 383.447 4.776 50 30 GJEAMM COC(=O)c1sc([N-]C(=O)c2sc3ccccc3c2Cl)c(C#N)c1C ZINC000005881614 204156424 /nfs/dbraw/zinc/15/64/24/204156424.db2.gz IVOWUSLXMFCKLI-UHFFFAOYSA-N -1 1 390.873 4.835 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1)c1ccccc1 ZINC000100439789 526956967 /nfs/dbraw/zinc/95/69/67/526956967.db2.gz VHQZNAAKDNUXSH-NHFXJNLRSA-N -1 1 389.838 4.966 50 30 GJEAMM O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)c1ccc([O-])cc1 ZINC000007718032 527646778 /nfs/dbraw/zinc/64/67/78/527646778.db2.gz XMFWYCCTKNDRFS-JLHYYAGUSA-N -1 1 381.435 4.595 50 30 GJEAMM CCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)S/C1=N/c1ccc(OC)cc1 ZINC000097466960 521511441 /nfs/dbraw/zinc/51/14/41/521511441.db2.gz AICYTJIJZLMJSJ-BBNBJWFKSA-N -1 1 388.876 4.678 50 30 GJEAMM Cc1cc(=O)oc2cc(OC/C(=N/[O-])c3ccc(Cl)cc3)c(Cl)cc12 ZINC000100111806 526149108 /nfs/dbraw/zinc/14/91/08/526149108.db2.gz DBDLKGSJFVMCDL-QNGOZBTKSA-N -1 1 378.211 4.666 50 30 GJEAMM O=C1C(=O)N(c2ccc(F)cc2)[C@H](c2ccccc2F)C1=C([O-])c1ccccc1 ZINC000102880193 526956905 /nfs/dbraw/zinc/95/69/05/526956905.db2.gz ROFCVOQUOFWLAD-YDJIHCHBSA-N -1 1 391.373 4.591 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1F)c1ccccc1 ZINC000102880193 526956910 /nfs/dbraw/zinc/95/69/10/526956910.db2.gz 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CN(Cc1ccccc1)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cccs1)O2 ZINC000020503206 523344405 /nfs/dbraw/zinc/34/44/05/523344405.db2.gz IZYDUKGRIQDCAW-NDENLUEZSA-N -1 1 377.465 4.702 50 30 GJEAMM CN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)S/C1=N/c1ccc(Cl)cc1 ZINC000103712631 523674352 /nfs/dbraw/zinc/67/43/52/523674352.db2.gz REAJNDHTFZOCSS-QGVLPLFYSA-N -1 1 379.268 4.933 50 30 GJEAMM O=C([O-])c1ccc(N=NCc2cn(Cc3ccccc3F)c3ccccc23)cc1 ZINC000005487668 526372173 /nfs/dbraw/zinc/37/21/73/526372173.db2.gz HJSYMFSLQFSSPA-DHRITJCHSA-N -1 1 387.414 4.973 50 30 GJEAMM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(F)cc1 ZINC000102642482 526956437 /nfs/dbraw/zinc/95/64/37/526956437.db2.gz XHHCATJIMFTGOB-YDJIHCHBSA-N -1 1 391.373 4.591 50 30 GJEAMM O=C(C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1 ZINC000102642482 526956443 /nfs/dbraw/zinc/95/64/43/526956443.db2.gz XHHCATJIMFTGOB-YDJIHCHBSA-N -1 1 391.373 4.591 50 30 GJEAMM CC(=NNc1c(Cl)cc(Cl)cc1Cl)/C(=N\[O-])C(=O)Nc1ccccc1 ZINC000063591103 570750302 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