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(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)cc1)c2O)c1ccccc1 ZINC000257345446 1071224469 /nfs/dbraw/zinc/22/44/69/1071224469.db2.gz IGXZMQCLUNTWCC-UHFFFAOYSA-N -2 1 631.648 7.122 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000017752432 553599548 /nfs/dbraw/zinc/59/95/48/553599548.db2.gz CJNFQOYUGCECFM-RCCKNPSSSA-N -2 1 511.003 5.176 50 10 KKCAML Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)n1 ZINC000101141401 554653519 /nfs/dbraw/zinc/65/35/19/554653519.db2.gz CFFUCLCBSFUQDP-CTVDDJEBSA-N -2 1 533.636 5.752 50 10 KKCAML Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2-c2nc3ccccc3s2)cc1 ZINC000138165157 571451100 /nfs/dbraw/zinc/45/11/00/571451100.db2.gz XDGPGMOBYOJCHJ-UHFFFAOYSA-N -2 1 549.699 6.182 50 10 KKCAML O=[N+]([O-])c1cc(Cl)cc(N=Nc2c(O)c3ccc(Nc4ccccc4)cc3cc2S(=O)(=O)[O-])c1[O-] ZINC000257347291 572320795 /nfs/dbraw/zinc/32/07/95/572320795.db2.gz CNBWKGYULVCNBV-UHFFFAOYSA-N -2 1 514.903 6.218 50 10 KKCAML CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(Cl)c(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1 ZINC000100040814 1069817164 /nfs/dbraw/zinc/81/71/64/1069817164.db2.gz WLCRZVDRPJDLCN-YOJITOONSA-N -2 1 567.093 7.011 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000008440274 553036980 /nfs/dbraw/zinc/03/69/80/553036980.db2.gz KABWUJBAKABDJY-QNGOZBTKSA-N -2 1 511.003 5.176 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc3ccccc32)c1=O ZINC000017732046 553599608 /nfs/dbraw/zinc/59/96/08/553599608.db2.gz HEIDXABPRHDFTE-XIEYBQDHSA-N -2 1 526.618 5.676 50 10 KKCAML Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000095471458 553701399 /nfs/dbraw/zinc/70/13/99/553701399.db2.gz JQORBDNHQARLDY-UQQQWYQISA-N -2 1 517.010 6.013 50 10 KKCAML Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2cc(Cl)ccc2Oc2ccccc2)C(S(=O)(=O)[O-])=C3)cc1 ZINC000097943440 553768718 /nfs/dbraw/zinc/76/87/18/553768718.db2.gz IWFAGJMZYCEETM-QNEJGDQOSA-N -2 1 704.160 7.009 50 10 KKCAML Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1N=Nc1ccc(-c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)cc1 ZINC000257347651 572320980 /nfs/dbraw/zinc/32/09/80/572320980.db2.gz OKRYVJRSHSURIS-UHFFFAOYSA-N -3 1 583.582 7.276 50 10 KKCAML O=C(Nc1ccc2cc(N=Nc3ccccc3)c(S(=O)(=O)[O-])cc2c1)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc3cc(S(=O)(=O)[O-])ccc3c1)C2=O ZINC000257347846 572321072 /nfs/dbraw/zinc/32/10/72/572321072.db2.gz VZXOULZAUPQVKM-BQBHGHGCSA-N -3 1 826.847 9.067 50 10 KKCAML CC(=O)Nc1ccc(NN=C2C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)cc(S(=O)(=O)[O-])c(N=Nc4ccccc4)c5O)cc3C=C2S(=O)(=O)[O-])cc1 ZINC000257354982 1071224941 /nfs/dbraw/zinc/22/49/41/1071224941.db2.gz ICIJDHUPWYQXGB-UHFFFAOYSA-N -2 1 769.774 8.331 50 10 KKCAML CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3cc2S(=O)(=O)[O-])cc1 ZINC000257354982 1071224945 /nfs/dbraw/zinc/22/49/45/1071224945.db2.gz ICIJDHUPWYQXGB-UHFFFAOYSA-N -2 1 769.774 8.331 50 10 KKCAML COc1ccc(S(=O)(=O)c2c([O-])c(C)cc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2C(C)C)cc1 ZINC000001050217 551599748 /nfs/dbraw/zinc/59/97/48/551599748.db2.gz HAYAWZCGPORFKJ-UHFFFAOYSA-N -2 1 510.033 5.120 50 10 aggregator KKCAML Cc1cc(C=C2C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000043009120 554297127 /nfs/dbraw/zinc/29/71/27/554297127.db2.gz NVFJBJBGMBUZOC-YVLHZVERSA-N -2 1 558.399 5.469 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000100535657 554412334 /nfs/dbraw/zinc/41/23/34/554412334.db2.gz WFDKEWKAHYMZHN-JCMHNJIXSA-N -2 1 511.003 5.176 50 10 KKCAML O=C([O-])c1ccc(N=Nc2c(O)c3ccc(NC(=O)Nc4ccc5c(c4)cc(S(=O)(=O)[O-])c(N=Nc4ccccc4)c5O)cc3cc2S(=O)(=O)[O-])cc1 ZINC000150344791 571459469 /nfs/dbraw/zinc/45/94/69/571459469.db2.gz VJHZFJOJOFPVJJ-HVMBLDELSA-N -3 1 756.731 8.071 50 10 KKCAML O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccccc1)c2O)Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccc(S(=O)(=O)[O-])c3ccccc13)c2O ZINC000169716131 571559281 /nfs/dbraw/zinc/55/92/81/571559281.db2.gz RXIFKFPFKMNPNW-IZRQRQPJSA-N -3 1 842.846 8.772 50 10 KKCAML Nc1ccc2c(O)c(N=Nc3ccc4c(O)c(N=Nc5c(Br)cc(Br)c6ccc(S(=O)(=O)[O-])cc65)c(S(=O)(=O)[O-])cc4c3)c(S(=O)(=O)[O-])cc2c1 ZINC000245240991 572214801 /nfs/dbraw/zinc/21/48/01/572214801.db2.gz WDBYFLKQKSKNDL-ANAXZMQJSA-N -3 1 881.515 8.236 50 10 KKCAML O=S(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2/N=N/c1ccc(Nc2ccccc2)c2c1cccc2S(=O)(=O)[O-] ZINC000004211948 552449536 /nfs/dbraw/zinc/44/95/36/552449536.db2.gz QFVHZQCOUORWEI-ZQHSETAFSA-N -3 1 629.650 5.598 50 10 in-man KKCAML COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000008935261 553193488 /nfs/dbraw/zinc/19/34/88/553193488.db2.gz LPPPTGYYRFQEQZ-KQWNVCNZSA-N -2 1 504.612 5.140 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000018023697 553601888 /nfs/dbraw/zinc/60/18/88/553601888.db2.gz FFPIVVLRBQAXSJ-JCMHNJIXSA-N -2 1 511.003 5.176 50 10 KKCAML Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccc(-c3ccc(NN=C4C=CC(=O)C=C4S(=O)(=O)[O-])cc3)cc1)C2=O ZINC000257347563 572320939 /nfs/dbraw/zinc/32/09/39/572320939.db2.gz LBGIGKKBCWDMBD-UHFFFAOYSA-N -2 1 619.637 6.824 50 10 KKCAML O=C1C=Cc2ccccc2C1=NNc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(S(=O)(=O)[O-])c3ccccc13)C(S(=O)(=O)[O-])=C2 ZINC000257345495 1071224484 /nfs/dbraw/zinc/22/44/84/1071224484.db2.gz WQWKYALNLSYERE-UHFFFAOYSA-N -3 1 708.708 7.128 50 10 KKCAML O=C(Nc1ccc2c(c1)cc(S(=O)(=O)[O-])c(N=Nc1ccccc1)c2O)Nc1ccc2c(c1)C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O ZINC000004683091 552471521 /nfs/dbraw/zinc/47/15/21/552471521.db2.gz XKNUVBQTZXGYHL-NFSGFYSESA-N -2 1 712.722 8.372 50 10 KKCAML Cc1ccc2nc(-c3ccc(NN=C4C(=O)c5cc(S(=O)(=O)[O-])ccc5C=C4S(=O)(=O)[O-])cc3)sc2c1 ZINC000102311590 554909761 /nfs/dbraw/zinc/90/97/61/554909761.db2.gz YAHXQIXGYHQLEW-RQZHXJHFSA-N -2 1 555.615 6.039 50 10 KKCAML Nc1cc(NCC(=O)[O-])c(S(=O)(=O)[O-])cc1N=Nc1cccc(NN=C2C(=O)c3cc(N=Nc4cc(S(=O)(=O)[O-])c(NCC(=O)[O-])cc4N)ccc3C=C2S(=O)(=O)[O-])c1 ZINC000169715521 571559271 /nfs/dbraw/zinc/55/92/71/571559271.db2.gz IUPSTWZMHHJOFC-KXXMNHFISA-N -5 1 872.833 5.689 50 10 KKCAML Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1N=Nc1ccc(-c2ccc(N=Nc3c(N)ccc4cc(S(=O)(=O)[O-])cc(O)c43)cc2)cc1 ZINC000257349233 572321553 /nfs/dbraw/zinc/32/15/53/572321553.db2.gz MPTZYMIJXLJHHT-UHFFFAOYSA-N -3 1 684.712 7.560 50 10 KKCAML Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)n1 ZINC000100040953 554192193 /nfs/dbraw/zinc/19/21/93/554192193.db2.gz NQIUUQWGFXDBRS-MUPYBJATSA-N -2 1 505.582 5.135 50 10 KKCAML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C=Cc4nc5ccccc5[nH]4)cc3)c(O)c12 ZINC000245241160 572215122 /nfs/dbraw/zinc/21/51/22/572215122.db2.gz YFCPNBURVWUWDE-XJDZHXSTSA-N -2 1 565.589 5.083 50 10 KKCAML COc1cc(-c2ccc(NN=C3C(=O)c4cc(O)c(C(=O)[O-])cc4C=C3S(=O)(=O)[O-])c(OC)c2)ccc1NN=C1C=C(S(=O)(=O)[O-])c2ccccc2C1=O ZINC000257347472 572320878 /nfs/dbraw/zinc/32/08/78/572320878.db2.gz ISDJYMKMTCNNEJ-UHFFFAOYSA-N -3 1 774.742 7.816 50 10 KKCAML O=C1c2ccc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(-c2ccc(N=Nc3c(O)c4ccc(Nc5ccccc5)cc4cc3S(=O)(=O)[O-])cc2)cc1 ZINC000257347868 572321046 /nfs/dbraw/zinc/32/10/46/572321046.db2.gz XKXJRPAWMFZKDW-UHFFFAOYSA-N -3 1 825.859 9.386 50 10 KKCAML Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)n1 ZINC000015134063 553528180 /nfs/dbraw/zinc/52/81/80/553528180.db2.gz NQIUUQWGFXDBRS-DRPBVWSQSA-N -2 1 505.582 5.135 50 10 KKCAML Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(-c4ccc(NN=C5C=CC(=O)C(C(=O)[O-])=C5)cc4)cc3)c(O)c2c1 ZINC000257347469 572320828 /nfs/dbraw/zinc/32/08/28/572320828.db2.gz IRGWFPQSVKCDEC-UHFFFAOYSA-N -2 1 583.582 7.276 50 10 KKCAML CCOc1cc(N=Nc2ccc(N)c(OC)c2)c2cc(S(=O)(=O)[O-])ccc2c1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc21 ZINC000257347649 572320916 /nfs/dbraw/zinc/32/09/16/572320916.db2.gz OFEWTTHURUAVAY-UHFFFAOYSA-N -2 1 651.679 7.012 50 10 KKCAML CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(Cl)c(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1 ZINC000100040822 1069817300 /nfs/dbraw/zinc/81/73/00/1069817300.db2.gz WLCRZVDRPJDLCN-ODBZBXGJSA-N -2 1 567.093 7.011 50 10 KKCAML O=S(=O)([N-]c1cc(Sc2nc3ccccc3s2)c([O-])c2ccccc12)c1cc(Cl)ccc1Cl ZINC000011852725 553345549 /nfs/dbraw/zinc/34/55/49/553345549.db2.gz PRGHCSBIUXBQSS-UHFFFAOYSA-N -2 1 533.483 7.414 50 10 KKCAML Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000016694241 553573913 /nfs/dbraw/zinc/57/39/13/553573913.db2.gz AEJIITNPNUARQU-UQQQWYQISA-N -2 1 517.010 6.013 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2cccc3ccccc32)c1=O ZINC000100573464 554422521 /nfs/dbraw/zinc/42/25/21/554422521.db2.gz HEIDXABPRHDFTE-BWAHOGKJSA-N -2 1 526.618 5.676 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000107637636 571420646 /nfs/dbraw/zinc/42/06/46/571420646.db2.gz LPPPTGYYRFQEQZ-XQNSMLJCSA-N -2 1 504.612 5.140 50 10 KKCAML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(-c4ccc(NN=C5C(=O)c6c(N)cc(S(=O)(=O)[O-])cc6C=C5S(=O)(=O)[O-])cc4)cc3)c(O)c12 ZINC000257347485 572320845 /nfs/dbraw/zinc/32/08/45/572320845.db2.gz IZPWYVQTUVBMCO-UHFFFAOYSA-N -4 1 844.840 6.053 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000008935262 553193540 /nfs/dbraw/zinc/19/35/40/553193540.db2.gz WFDKEWKAHYMZHN-PXLXIMEGSA-N -2 1 511.003 5.176 50 10 KKCAML CC(=O)Nc1ccc(NN=C2C(=O)c3ccc(NC(=O)Nc4ccc5c(c4)cc(S(=O)(=O)[O-])c(N=Nc4ccccc4)c5O)cc3C=C2S(=O)(=O)[O-])cc1 ZINC000095101015 553699852 /nfs/dbraw/zinc/69/98/52/553699852.db2.gz ICIJDHUPWYQXGB-LMXNTIJMSA-N -2 1 769.774 8.331 50 10 KKCAML CC(=O)Nc1ccc(N=Nc2c(O)c3ccc(NC(=O)Nc4ccc5c(c4)C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3cc2S(=O)(=O)[O-])cc1 ZINC000095101015 553699853 /nfs/dbraw/zinc/69/98/53/553699853.db2.gz ICIJDHUPWYQXGB-LMXNTIJMSA-N -2 1 769.774 8.331 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000101124988 554644863 /nfs/dbraw/zinc/64/48/63/554644863.db2.gz IHUKOMCDWUJSTE-LFVJCYFKSA-N -2 1 504.612 5.140 50 10 KKCAML CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(Cl)c(NC=C2C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1 ZINC000100040818 1069816929 /nfs/dbraw/zinc/81/69/29/1069816929.db2.gz WLCRZVDRPJDLCN-UKNVNEPJSA-N -2 1 567.093 7.011 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O ZINC000017836624 553599976 /nfs/dbraw/zinc/59/99/76/553599976.db2.gz IHUKOMCDWUJSTE-JLPGSUDCSA-N -2 1 504.612 5.140 50 10 KKCAML O=C1Nc2ccc(S(=O)(=O)[N-]c3ccc([N-]S(=O)(=O)c4ccc5c6c(cccc64)C(=O)N5)c4ccccc34)c3cccc1c23 ZINC000097985271 554022198 /nfs/dbraw/zinc/02/21/98/554022198.db2.gz KLYBOEGZDNSWFV-UHFFFAOYSA-N -2 1 620.668 5.879 50 10 KKCAML COc1cc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)c(C)cc1N=Nc1c(O)c2ccc(Nc3ccccc3)cc2cc1S(=O)(=O)[O-] ZINC000095538276 553703056 /nfs/dbraw/zinc/70/30/56/553703056.db2.gz OJWWQROAEXSSTO-NFSGFYSESA-N -3 1 793.814 8.036 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O ZINC000097944355 553769313 /nfs/dbraw/zinc/76/93/13/553769313.db2.gz CJNFQOYUGCECFM-QNGOZBTKSA-N -2 1 511.003 5.176 50 10 KKCAML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(C=Cc4nc5ccccc5[nH]4)cc3)c(O)c12 ZINC000245241159 572215021 /nfs/dbraw/zinc/21/50/21/572215021.db2.gz YFCPNBURVWUWDE-UAHHNOISSA-N -2 1 565.589 5.083 50 10 KKCAML Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1N=Nc1ccc(-c2ccc(N=Nc3cc(S(=O)(=O)[O-])c4ccccc4c3N)cc2)cc1 ZINC000257347557 572320991 /nfs/dbraw/zinc/32/09/91/572320991.db2.gz KXXRNNGEMNIAFA-UHFFFAOYSA-N -3 1 668.713 7.854 50 10 KKCAML CC(NCCCCCCCCCCCCNC(C)=C1SC(=S)[N-]C1=O)=C1SC(=S)[N-]C1=O ZINC000020032678 553666311 /nfs/dbraw/zinc/66/63/11/553666311.db2.gz RQMOJENWGYSDDH-IQRFGFHNSA-N -2 1 514.808 5.666 50 10 KKCAML Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)n1 ZINC000100040947 554192272 /nfs/dbraw/zinc/19/22/72/554192272.db2.gz NQIUUQWGFXDBRS-YFJQDTPYSA-N -2 1 505.582 5.135 50 10 KKCAML Nc1c(/N=N\c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/C=C\c3ccccc3)c([O-])c12 ZINC000101125988 554645182 /nfs/dbraw/zinc/64/51/82/554645182.db2.gz PGUASTUWJJYYRX-NNARCDPGSA-N -3 1 570.561 5.115 50 10 KKCAML Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(-c4ccc(NN=C5C(=O)c6c(N)cc(S(=O)(=O)[O-])cc6C=C5S(=O)(=O)[O-])cc4)cc3)c(O)c12 ZINC000169712279 562871227 /nfs/dbraw/zinc/87/12/27/562871227.db2.gz IZPWYVQTUVBMCO-ATXIYDNESA-N -4 1 844.840 6.053 50 10 KKCAML COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c(Br)c(Br)c1[O-] ZINC000097960529 553872258 /nfs/dbraw/zinc/87/22/58/553872258.db2.gz JAAKLSDECJOXAX-WDZFZDKYSA-N -2 1 589.034 5.503 50 10 KKCAML COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000101129194 554647874 /nfs/dbraw/zinc/64/78/74/554647874.db2.gz KABWUJBAKABDJY-RCCKNPSSSA-N -2 1 511.003 5.176 50 10 KKCAML Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NN=C1C=CC(=NNc3ccc(-c4ccc(NN=C5C=CC(=O)C(C(=O)[O-])=C5)cc4)cc3)c3ccccc31)C([S@@](=O)([O-])=S)=C2 ZINC000150662463 571527861 /nfs/dbraw/zinc/52/78/61/571527861.db2.gz OFCOHANNCAYNDC-BEKOEGANSA-N -3 1 833.886 10.423 50 10 KKCAML Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(-c4ccc(NN=C5C(=O)c6c(N)cc(S(=O)(=O)[O-])cc6C=C5S(=O)(=O)[O-])cc4)cc3)c(O)c2c1 ZINC000257348827 572321348 /nfs/dbraw/zinc/32/13/48/572321348.db2.gz JDKKCKKFTIMFFD-UHFFFAOYSA-N -3 1 764.776 6.807 50 10 KKCAML