smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)CC1CC[NH+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CC1 ZINC000793748555 1078289991 /nfs/dbraw/zinc/28/99/91/1078289991.db2.gz QYIBMZJOPLUSAG-UHFFFAOYSA-N 0 2 403.500 2.585 20 10 HFCDLN C[C@@H]1CN(c2ccc(CNC(=O)c3cc(O)ccc3[N+](=O)[O-])cc2F)C[C@H](C)O1 ZINC000788289429 1077099340 /nfs/dbraw/zinc/09/93/40/1077099340.db2.gz VERJTPFYDMJJCI-BETUJISGSA-N 0 2 403.410 2.983 20 10 HFCDLN CCOC(=O)c1sc(NS(=O)(=O)c2cnn(C)c2C)nc1-c1ccccc1 ZINC000794016749 1078361623 /nfs/dbraw/zinc/36/16/23/1078361623.db2.gz LTCWCFPXPYRMNU-UHFFFAOYSA-N 0 2 406.489 2.830 20 10 HFCDLN CCOc1cc(O)ccc1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1OC ZINC000790411239 1078020837 /nfs/dbraw/zinc/02/08/37/1078020837.db2.gz HOEUKEFIXXIZFE-UHFFFAOYSA-N 0 2 406.460 2.949 20 10 HFCDLN COCn1nc(C)c(S(=O)(=O)Nc2nc3c(s2)COc2ccccc2-3)c1C ZINC000789728032 1077762410 /nfs/dbraw/zinc/76/24/10/1077762410.db2.gz QSXMXFHGFQFEND-UHFFFAOYSA-N 0 2 406.489 2.921 20 10 HFCDLN Cc1c(S(=O)(=O)Nc2nc(-c3ccc4c(c3)CN(C)C(=O)N4)cs2)cnn1C ZINC000794031723 1078369732 /nfs/dbraw/zinc/36/97/32/1078369732.db2.gz CDRQUZAOPBUCMB-UHFFFAOYSA-N 0 2 418.504 2.630 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3ccc(OC)cc3)cs2)c1 ZINC000788551014 1077197862 /nfs/dbraw/zinc/19/78/62/1077197862.db2.gz WMKDLAWEXSZQGU-UHFFFAOYSA-N 0 2 405.457 2.801 20 10 HFCDLN CS(=O)(=O)Nc1ccc(O)c(C(=O)Nc2nc(-c3cc4ccccc4o3)n[nH]2)c1 ZINC000792486819 1077878797 /nfs/dbraw/zinc/87/87/97/1077878797.db2.gz RHUCLDOKACJEMA-UHFFFAOYSA-N 0 2 413.415 2.547 20 10 HFCDLN CCc1cc(O)ccc1NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1 ZINC000790410734 1078020601 /nfs/dbraw/zinc/02/06/01/1078020601.db2.gz BQAMEPBCWAYGEU-UHFFFAOYSA-N 0 2 410.517 2.540 20 10 HFCDLN COCc1cc(C(=O)OC)cc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)c1 ZINC000794001204 1078359883 /nfs/dbraw/zinc/35/98/83/1078359883.db2.gz AHZNJTGTRLIBDM-UHFFFAOYSA-N 0 2 419.484 2.939 20 10 HFCDLN COCn1nc(C)c(S(=O)(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1C ZINC000789726544 1077762258 /nfs/dbraw/zinc/76/22/58/1077762258.db2.gz JMCWSNPUJMOYKD-UHFFFAOYSA-N 0 2 420.516 2.963 20 10 HFCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc3c(s2)COc2ccccc2-3)cnc1C ZINC000794003665 1078360170 /nfs/dbraw/zinc/36/01/70/1078360170.db2.gz YUAIBDPMGKFDBD-UHFFFAOYSA-N 0 2 417.468 2.993 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1 ZINC000788547978 1077196557 /nfs/dbraw/zinc/19/65/57/1077196557.db2.gz KLBBONLXLOYHPV-UHFFFAOYSA-N 0 2 419.440 2.521 20 10 HFCDLN CC(=O)N1CCN(c2cccc(NS(=O)(=O)c3cc(Cl)ccc3F)c2)CC1 ZINC000790068211 1077920632 /nfs/dbraw/zinc/92/06/32/1077920632.db2.gz NMIVXFZXLCOODW-UHFFFAOYSA-N 0 2 411.886 2.948 20 10 HFCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)c(C)cc1F ZINC000794019520 1078362004 /nfs/dbraw/zinc/36/20/04/1078362004.db2.gz PAYKORNWKICXFJ-UHFFFAOYSA-N 0 2 410.452 2.579 20 10 HFCDLN COCn1nc(C)c(S(=O)(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1C ZINC000789727306 1077761743 /nfs/dbraw/zinc/76/17/43/1077761743.db2.gz LBPUVLBYHCKWNX-UHFFFAOYSA-N 0 2 422.488 2.757 20 10 HFCDLN CC(=O)Nc1ccc(-c2csc(NS(=O)(=O)c3cnn(C)c3C)n2)c(F)c1 ZINC000794017587 1078361864 /nfs/dbraw/zinc/36/18/64/1078361864.db2.gz QQQHCGVCQPZTMY-UHFFFAOYSA-N 0 2 409.468 2.750 20 10 HFCDLN COC(=O)NCCc1ccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)s1 ZINC000788090573 1077055972 /nfs/dbraw/zinc/05/59/72/1077055972.db2.gz KMVGRRQEFJCVRL-UHFFFAOYSA-N 0 2 424.529 2.966 20 10 HFCDLN CN1CCN(Cc2cccc(Br)c2O)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000793605514 1078223537 /nfs/dbraw/zinc/22/35/37/1078223537.db2.gz VHYUNPCAJSBFSN-CQSZACIVSA-N 0 2 414.344 2.795 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3cc(F)ccc3OC)cs2)c1 ZINC000788545687 1077196032 /nfs/dbraw/zinc/19/60/32/1077196032.db2.gz VRCZBSCQEOBSKG-UHFFFAOYSA-N 0 2 423.447 2.940 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3sc(C)nc3C)cs2)c1 ZINC000788543646 1077195339 /nfs/dbraw/zinc/19/53/39/1077195339.db2.gz BLKMURIVNYNKEJ-UHFFFAOYSA-N 0 2 410.502 2.866 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3ccccc3OC)cs2)c1 ZINC000788545005 1077195390 /nfs/dbraw/zinc/19/53/90/1077195390.db2.gz NWNZVFQCNAYXEV-UHFFFAOYSA-N 0 2 405.457 2.801 20 10 HFCDLN NC(=O)C1CCN(c2cccc(NS(=O)(=O)c3cc(Cl)ccc3F)c2)CC1 ZINC000789734979 1077742798 /nfs/dbraw/zinc/74/27/98/1077742798.db2.gz LBGAOIQFGYDFCZ-UHFFFAOYSA-N 0 2 411.886 2.982 20 10 HFCDLN CNS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(C)C)ccc2Cl)ccc1O ZINC000790072166 1077922018 /nfs/dbraw/zinc/92/20/18/1077922018.db2.gz YJWDVTRNTUWWQR-UHFFFAOYSA-N 0 2 418.924 2.878 20 10 HFCDLN CCc1cc(O)ccc1NS(=O)(=O)c1ccc(OC)cc1NS(=O)(=O)CC ZINC000790415707 1078021420 /nfs/dbraw/zinc/02/14/20/1078021420.db2.gz IIYIIPQGKVYLPS-UHFFFAOYSA-N 0 2 414.505 2.526 20 10 HFCDLN CCOC(=O)c1cc(Cl)cc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c1 ZINC000793409011 1078158225 /nfs/dbraw/zinc/15/82/25/1078158225.db2.gz MRFDIFHAONMGMS-UHFFFAOYSA-N 0 2 400.796 2.931 20 10 HFCDLN COc1ccc(N2CC(=O)C(C(=O)NCc3cc(Br)ccc3O)=N2)cc1 ZINC000804738233 1078596346 /nfs/dbraw/zinc/59/63/46/1078596346.db2.gz IKSGXRSVZIUFDK-UHFFFAOYSA-N 0 2 418.247 2.985 20 10 HFCDLN CC(=O)N1CCN(c2ccc(CNC(=O)c3cc(F)cc(Cl)c3O)cc2)CC1 ZINC000788002748 1077024594 /nfs/dbraw/zinc/02/45/94/1077024594.db2.gz DABRQIITKIXJME-UHFFFAOYSA-N 0 2 405.857 2.783 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc3c(s2)CCc2ccccc2-3)c1 ZINC000788551038 1077197817 /nfs/dbraw/zinc/19/78/17/1077197817.db2.gz WSGXJFBKTKIPOX-UHFFFAOYSA-N 0 2 401.469 2.891 20 10 HFCDLN CSc1cc(O)ccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000792703506 1077978548 /nfs/dbraw/zinc/97/85/48/1077978548.db2.gz YBSMERVLURXGHX-UHFFFAOYSA-N 0 2 407.922 2.972 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000788547318 1077195988 /nfs/dbraw/zinc/19/59/88/1077195988.db2.gz KDNYYWIDQKQWIU-UHFFFAOYSA-N 0 2 420.428 2.701 20 10 HFCDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)c1cc(OC)c(OC)cc1Cl ZINC000790346142 1078000668 /nfs/dbraw/zinc/00/06/68/1078000668.db2.gz IYBQVQBNGIMBMY-UHFFFAOYSA-N 0 2 401.824 2.650 20 10 HFCDLN COC(=O)c1cc(-c2csc(NS(=O)(=O)c3ccc(OC)cc3F)n2)c[nH]1 ZINC000790639950 1078073132 /nfs/dbraw/zinc/07/31/32/1078073132.db2.gz UTTFBUZKRFCMBY-UHFFFAOYSA-N 0 2 411.436 2.873 20 10 HFCDLN COC(=O)NCCc1ccc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)s1 ZINC000788089492 1077055408 /nfs/dbraw/zinc/05/54/08/1077055408.db2.gz CTCTWBQABWWATI-UHFFFAOYSA-N 0 2 424.529 2.966 20 10 HFCDLN COC(=O)c1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1C(F)(F)F ZINC000790068147 1077920874 /nfs/dbraw/zinc/92/08/74/1077920874.db2.gz NENPSZMDBVMSGG-UHFFFAOYSA-N 0 2 420.321 2.907 20 10 HFCDLN CCCc1ccc(Cl)c(S(=O)(=O)Nc2ccc(O)c(S(=O)(=O)NC)c2)c1 ZINC000790071500 1077921656 /nfs/dbraw/zinc/92/16/56/1077921656.db2.gz LTZIADBQDPQPPP-UHFFFAOYSA-N 0 2 418.924 2.707 20 10 HFCDLN Nc1cc(COC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2O)cc[nH+]1 ZINC000792204250 1077744713 /nfs/dbraw/zinc/74/47/13/1077744713.db2.gz VTGCVFYAJQRGSB-UHFFFAOYSA-N 0 2 405.457 2.589 20 10 HFCDLN COCc1cc(C(=O)OC)cc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)c1 ZINC000794002853 1078360368 /nfs/dbraw/zinc/36/03/68/1078360368.db2.gz RVXLBCLCZKFURQ-UHFFFAOYSA-N 0 2 419.484 2.939 20 10 HFCDLN Cc1c(S(=O)(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cnn1C ZINC000794018751 1078361821 /nfs/dbraw/zinc/36/18/21/1078361821.db2.gz ZCJWLPRTCSOAFW-UHFFFAOYSA-N 0 2 403.489 2.538 20 10 HFCDLN Cn1c(=O)c2ccc(C(=O)NCc3cc(Br)ccc3O)cc2[nH]c1=S ZINC000804734650 1078592636 /nfs/dbraw/zinc/59/26/36/1078592636.db2.gz VBPBVZCLXYLMAY-UHFFFAOYSA-N 0 2 420.288 2.620 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1 ZINC000788544243 1077195127 /nfs/dbraw/zinc/19/51/27/1077195127.db2.gz HORNGGAZWYMACS-UHFFFAOYSA-N 0 2 417.468 2.727 20 10 HFCDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc3c(s2)COc2ccccc2-3)c1 ZINC000788551413 1077198148 /nfs/dbraw/zinc/19/81/48/1077198148.db2.gz ZZGHUHXGHMZQBZ-UHFFFAOYSA-N 0 2 403.441 2.685 20 10 HFCDLN COC(=O)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c1 ZINC000789142874 1077431652 /nfs/dbraw/zinc/43/16/52/1077431652.db2.gz MPRDIVFOLNMVHC-ZROIWOOFSA-N 0 2 401.216 2.697 20 10 HFCDLN Cc1cnn(CCOC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c1 ZINC000792204280 1077744834 /nfs/dbraw/zinc/74/48/34/1077744834.db2.gz VZPGHZMANDBFQM-UHFFFAOYSA-N 0 2 407.473 2.616 20 10 HFCDLN COCn1nc(C)c(S(=O)(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C ZINC000789725755 1077761502 /nfs/dbraw/zinc/76/15/02/1077761502.db2.gz BMYADPMQWLVEMC-UHFFFAOYSA-N 0 2 423.476 2.936 20 10 HFCDLN CCOc1cc(O)ccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000790411707 1078020779 /nfs/dbraw/zinc/02/07/79/1078020779.db2.gz NGWXISMLFDXBBM-UHFFFAOYSA-N 0 2 405.881 2.649 20 10 HFCDLN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)c1cscn1 ZINC000805539731 1079129981 /nfs/dbraw/zinc/12/99/81/1079129981.db2.gz ADRWZHFTYDYOMX-UHFFFAOYSA-N 0 2 424.481 2.751 20 10 HFCDLN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2c(C)ccc(C)c2[N+](=O)[O-])cc1 ZINC000790393588 1078014003 /nfs/dbraw/zinc/01/40/03/1078014003.db2.gz JNMSHEZMKAGVSM-UHFFFAOYSA-N 0 2 413.477 2.774 20 10 HFCDLN COc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)c(O)c1 ZINC000794372596 1078429781 /nfs/dbraw/zinc/42/97/81/1078429781.db2.gz BDYGHZOBCYLWEQ-UHFFFAOYSA-N 0 2 419.484 2.588 20 10 HFCDLN CS(=O)(=O)N(CC(F)(F)F)C1CC[NH+](Cc2c([O-])ccc(Cl)c2F)CC1 ZINC000792166526 1077732716 /nfs/dbraw/zinc/73/27/16/1077732716.db2.gz SKQNXQNDNPUKDV-UHFFFAOYSA-N 0 2 418.840 2.973 20 10 HFCDLN C[C@@H](C(=O)N(C)C)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(F)cc1 ZINC000789740139 1077773901 /nfs/dbraw/zinc/77/39/01/1077773901.db2.gz ZVHXFLKEJLWBHC-NSHDSACASA-N 0 2 412.870 2.929 20 10 HFCDLN O=S(=O)(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1cc(Cl)ccc1F ZINC000790051836 1077930853 /nfs/dbraw/zinc/93/08/53/1077930853.db2.gz AHBLGRIEYKOTTC-UHFFFAOYSA-N 0 2 418.899 2.515 20 10 HFCDLN COC(=O)c1cc(Cl)cc(S(=O)(=O)Nc2ccc(O)cc2C(C)=O)c1OC ZINC000790068207 1077920534 /nfs/dbraw/zinc/92/05/34/1077920534.db2.gz NMDCLHVMQPOWBR-UHFFFAOYSA-N 0 2 413.835 2.844 20 10 HFCDLN C[C@@H]1CN(c2ccc(CNC(=O)c3cc(O)ccc3[N+](=O)[O-])cc2F)C[C@@H](C)O1 ZINC000788289430 1077099324 /nfs/dbraw/zinc/09/93/24/1077099324.db2.gz VERJTPFYDMJJCI-CHWSQXEVSA-N 0 2 403.410 2.983 20 10 HFCDLN COC(=O)c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(Br)c1 ZINC000789142872 1077431672 /nfs/dbraw/zinc/43/16/72/1077431672.db2.gz MPRDIVFOLNMVHC-NTEUORMPSA-N 0 2 401.216 2.697 20 10 HFCDLN C[C@H](C(=O)N(C)C)S(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(F)cc1 ZINC000789740137 1077774317 /nfs/dbraw/zinc/77/43/17/1077774317.db2.gz ZVHXFLKEJLWBHC-LLVKDONJSA-N 0 2 412.870 2.929 20 10 HFCDLN Cc1c(S(=O)(=O)Nc2nc(-c3ccc(-n4cccn4)cc3)cs2)cnn1C ZINC000794020132 1078362404 /nfs/dbraw/zinc/36/24/04/1078362404.db2.gz VGINHDHKWKQYMA-UHFFFAOYSA-N 0 2 400.489 2.839 20 10 HFCDLN CCOC(=O)c1ccc(C)c(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)c1 ZINC000788842569 1077317001 /nfs/dbraw/zinc/31/70/01/1077317001.db2.gz JXTSTZJIOPNXHE-UHFFFAOYSA-N 0 2 406.489 2.830 20 10 HFCDLN COC(=O)c1cccc(Cl)c1S(=O)(=O)Nc1cccc(N2CCOCC2)c1 ZINC000790055499 1077933414 /nfs/dbraw/zinc/93/34/14/1077933414.db2.gz VQLGUHVKWWPRQO-UHFFFAOYSA-N 0 2 410.879 2.764 20 10 HFCDLN CN1CCN(Cc2cccc(Br)c2O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000793605116 1078222516 /nfs/dbraw/zinc/22/25/16/1078222516.db2.gz VHYUNPCAJSBFSN-AWEZNQCLSA-N 0 2 414.344 2.795 20 10 HFCDLN Cc1sc(NS(=O)(=O)c2cnn(C)c2C)nc1-c1ccc2c(c1)CCC(=O)N2 ZINC000794031737 1078369705 /nfs/dbraw/zinc/36/97/05/1078369705.db2.gz CHESHQBXWQMMDJ-UHFFFAOYSA-N 0 2 417.516 2.846 20 10 HFCDLN C[C@H]1CN(c2ccc(CNC(=O)c3cc(O)ccc3[N+](=O)[O-])cc2F)C[C@H](C)O1 ZINC000788289431 1077099295 /nfs/dbraw/zinc/09/92/95/1077099295.db2.gz VERJTPFYDMJJCI-STQMWFEESA-N 0 2 403.410 2.983 20 10 HFCDLN