smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N(C(=O)c2cc(=O)[n-]c(=O)[nH]2)[C@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 ZINC000001325678 551642732 /nfs/dbraw/zinc/64/27/32/551642732.db2.gz ORPLYOKECHBRBH-DEOSSOPVSA-N -1 3 502.502 2.915 40 0 KFABHM COc1cccc(N(C(=O)c2cc(=O)[n-]c(=O)[nH]2)[C@@H](C(=O)NCc2ccccc2)c2ccc(F)cc2)c1 ZINC000001325680 551643200 /nfs/dbraw/zinc/64/32/00/551643200.db2.gz ORPLYOKECHBRBH-XMMPIXPASA-N -1 3 502.502 2.915 40 0 KFABHM COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc([N-]S(=O)(=O)c4cccs4)c(=O)n2C3)cc1 ZINC000004150099 291766574 /nfs/dbraw/zinc/76/65/74/291766574.db2.gz PEYGYCMSDVVLAB-JKSUJKDBSA-N -1 3 521.642 2.527 40 0 biogenic,in-vitro KFABHM CC(=O)O[C@@H]1[C@H](n2cc(I)c(=O)[n-]c2=O)O[C@H](COC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1 ZINC000005223268 552495046 /nfs/dbraw/zinc/49/50/46/552495046.db2.gz NRUPRHFQGBCWJJ-HOUBMWHVSA-N -1 3 648.406 2.670 40 0 biogenic,in-vitro KFABHM CC(=O)O[C@@H]1[C@H](n2cc(I)c(=O)[n-]c2=O)O[C@@H](COC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1 ZINC000005223280 552495054 /nfs/dbraw/zinc/49/50/54/552495054.db2.gz NRUPRHFQGBCWJJ-GRSYGWAWSA-N -1 3 648.406 2.670 40 0 biogenic,in-vitro KFABHM CC(=O)O[C@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(I)c(=O)[n-]c1=O ZINC000005223294 552495063 /nfs/dbraw/zinc/49/50/63/552495063.db2.gz NRUPRHFQGBCWJJ-PIATZUFCSA-N -1 3 648.406 2.670 40 0 biogenic,in-vitro KFABHM CC(=O)O[C@H]1[C@H](OC(=O)c2ccc(C)cc2)[C@H](COC(=O)c2ccc(C)cc2)O[C@H]1n1cc(I)c(=O)[n-]c1=O ZINC000005223310 552495043 /nfs/dbraw/zinc/49/50/43/552495043.db2.gz NRUPRHFQGBCWJJ-HYVLGVRCSA-N -1 3 648.406 2.670 40 0 biogenic,in-vitro KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000006161753 552554395 /nfs/dbraw/zinc/55/43/95/552554395.db2.gz GKBPSCOEOLXKCE-UHFFFAOYSA-N -1 3 502.959 2.924 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1ccccc1Cl ZINC000006161801 552554567 /nfs/dbraw/zinc/55/45/67/552554567.db2.gz LHAJBCHXNBUKBL-UHFFFAOYSA-N -1 3 543.005 2.556 40 0 KFABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000006161835 552554632 /nfs/dbraw/zinc/55/46/32/552554632.db2.gz ZRNIKLXITZRSGY-INIZCTEOSA-N -1 3 543.005 2.556 40 0 KFABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000006161836 552554711 /nfs/dbraw/zinc/55/47/11/552554711.db2.gz ZRNIKLXITZRSGY-MRXNPFEDSA-N -1 3 543.005 2.556 40 0 KFABHM CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)c1 ZINC000006161898 552554899 /nfs/dbraw/zinc/55/48/99/552554899.db2.gz FFYOTDOPRNBWNE-GOSISDBHSA-N -1 3 510.551 2.885 40 0 KFABHM CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)c1 ZINC000006161899 552554918 /nfs/dbraw/zinc/55/49/18/552554918.db2.gz FFYOTDOPRNBWNE-SFHVURJKSA-N -1 3 510.551 2.885 40 0 KFABHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1nnn2Cc1ccccc1Cl ZINC000006161914 552554923 /nfs/dbraw/zinc/55/49/23/552554923.db2.gz JRUDPCKFLWFIMD-INIZCTEOSA-N -1 3 543.005 2.556 40 0 KFABHM O=c1[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)C2)nc2c1nnn2Cc1ccccc1Cl ZINC000006161915 552554908 /nfs/dbraw/zinc/55/49/08/552554908.db2.gz JRUDPCKFLWFIMD-MRXNPFEDSA-N -1 3 543.005 2.556 40 0 KFABHM COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)cc1 ZINC000006173184 552558925 /nfs/dbraw/zinc/55/89/25/552558925.db2.gz XSCZKXGBNXCLQA-UHFFFAOYSA-N -1 3 536.614 2.535 40 0 KFABHM COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000006239725 552572895 /nfs/dbraw/zinc/57/28/95/552572895.db2.gz PQXVLEMIGAJLIN-GRDZGFKTSA-N -1 3 570.602 2.765 40 0 KFABHM COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000006239726 552572916 /nfs/dbraw/zinc/57/29/16/552572916.db2.gz PQXVLEMIGAJLIN-JVYBIVSJSA-N -1 3 570.602 2.765 40 0 KFABHM COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000006239727 552572853 /nfs/dbraw/zinc/57/28/53/552572853.db2.gz PQXVLEMIGAJLIN-WJLKJTLYSA-N -1 3 570.602 2.765 40 0 KFABHM COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000006239728 552572910 /nfs/dbraw/zinc/57/29/10/552572910.db2.gz PQXVLEMIGAJLIN-IXMKEJRMSA-N -1 3 570.602 2.765 40 0 KFABHM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000008815809 553151706 /nfs/dbraw/zinc/15/17/06/553151706.db2.gz IDSCCSUMRGJBBE-UHFFFAOYSA-N -1 3 505.961 2.924 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)cc2)cc1 ZINC000009694816 553299844 /nfs/dbraw/zinc/29/98/44/553299844.db2.gz DHARDWHZPGDYCX-UHFFFAOYSA-N -1 3 518.617 2.991 40 0 KFABHM CN(C)S(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)CC1 ZINC000010367033 553335649 /nfs/dbraw/zinc/33/56/49/553335649.db2.gz UQIQSDVSAILUNZ-UHFFFAOYSA-N -1 3 501.030 2.598 40 0 KFABHM CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)CC2)cc1 ZINC000013083122 553445164 /nfs/dbraw/zinc/44/51/64/553445164.db2.gz UUZCAUMBSQOZID-UHFFFAOYSA-N -1 3 521.603 2.810 40 0 KFABHM CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)CC2)cc1 ZINC000013083264 553445139 /nfs/dbraw/zinc/44/51/39/553445139.db2.gz YEVUIBVCCWXNEM-UHFFFAOYSA-N -1 3 507.576 2.502 40 0 KFABHM CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccccc1 ZINC000014154723 553504526 /nfs/dbraw/zinc/50/45/26/553504526.db2.gz KHHRFORFGYWWNO-UHFFFAOYSA-N -1 3 506.581 2.878 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)cc2)cc1 ZINC000014154824 553504577 /nfs/dbraw/zinc/50/45/77/553504577.db2.gz MTBSXPHCZQNKOJ-UHFFFAOYSA-N -1 3 518.617 2.748 40 0 KFABHM CC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)c1 ZINC000015907288 553540678 /nfs/dbraw/zinc/54/06/78/553540678.db2.gz NWXSILBXVLZCHF-HXUWFJFHSA-N -1 3 506.588 2.642 40 0 KFABHM CC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)C2)c1 ZINC000015907290 553540744 /nfs/dbraw/zinc/54/07/44/553540744.db2.gz NWXSILBXVLZCHF-FQEVSTJZSA-N -1 3 506.588 2.642 40 0 KFABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000016490288 553566376 /nfs/dbraw/zinc/56/63/76/553566376.db2.gz AEIGYNVBXPHWFV-UHFFFAOYSA-N -1 3 509.584 2.939 40 0 KFABHM CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930463 553584151 /nfs/dbraw/zinc/58/41/51/553584151.db2.gz ZWCDTIWOHIYUPI-BXTCMNFTSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930463 553584148 /nfs/dbraw/zinc/58/41/48/553584148.db2.gz ZWCDTIWOHIYUPI-BXTCMNFTSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@]([O-])(C(F)(F)F)O[C@]1(O)C(F)(F)F ZINC000016930466 553584032 /nfs/dbraw/zinc/58/40/32/553584032.db2.gz ZWCDTIWOHIYUPI-VSWQYFQMSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@](O)(C(F)(F)F)O[C@]1([O-])C(F)(F)F ZINC000016930466 553584030 /nfs/dbraw/zinc/58/40/30/553584030.db2.gz ZWCDTIWOHIYUPI-VSWQYFQMSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930469 553584102 /nfs/dbraw/zinc/58/41/02/553584102.db2.gz ZWCDTIWOHIYUPI-FQVGPWKCSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930469 553584100 /nfs/dbraw/zinc/58/41/00/553584100.db2.gz ZWCDTIWOHIYUPI-FQVGPWKCSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@@]([O-])(C(F)(F)F)O[C@@]1(O)C(F)(F)F ZINC000016930473 553584135 /nfs/dbraw/zinc/58/41/35/553584135.db2.gz ZWCDTIWOHIYUPI-MPHVTYKXSA-N -1 3 504.376 2.669 40 0 KFABHM CCOC(=O)[C@H]1C(c2ccc(OC)cc2)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)O[C@@]1([O-])C(F)(F)F ZINC000016930473 553584134 /nfs/dbraw/zinc/58/41/34/553584134.db2.gz ZWCDTIWOHIYUPI-MPHVTYKXSA-N -1 3 504.376 2.669 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000018167610 553606911 /nfs/dbraw/zinc/60/69/11/553606911.db2.gz YPWUBUIHELJZNP-UHFFFAOYSA-N -1 3 543.005 2.556 40 0 KFABHM CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)Oc2ccccc21 ZINC000019932419 553635463 /nfs/dbraw/zinc/63/54/63/553635463.db2.gz LKWRRICIIKCFCX-NRFANRHFSA-N -1 3 505.549 2.792 40 0 KFABHM CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)Oc2ccccc21 ZINC000019932422 553635473 /nfs/dbraw/zinc/63/54/73/553635473.db2.gz LKWRRICIIKCFCX-OAQYLSRUSA-N -1 3 505.549 2.792 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 ZINC000020032522 553666023 /nfs/dbraw/zinc/66/60/23/553666023.db2.gz ZXFMQBPPUBKHKT-UHFFFAOYSA-N -1 3 517.629 2.741 40 0 KFABHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000020032542 553666274 /nfs/dbraw/zinc/66/62/74/553666274.db2.gz XPVIOFDNXXUUPX-UHFFFAOYSA-N -1 3 517.629 2.741 40 0 KFABHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)c1 ZINC000020032555 553666259 /nfs/dbraw/zinc/66/62/59/553666259.db2.gz UBMWYICGOJPUFY-UHFFFAOYSA-N -1 3 517.629 2.741 40 0 KFABHM CN(C)S(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000020032599 553666235 /nfs/dbraw/zinc/66/62/35/553666235.db2.gz QACOIZRMRIPSOD-UHFFFAOYSA-N -1 3 521.592 2.572 40 0 KFABHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000020032815 553666545 /nfs/dbraw/zinc/66/65/45/553666545.db2.gz WSXSCJBLVDDLBS-UHFFFAOYSA-N -1 3 517.629 2.741 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2)cc1C ZINC000020032822 553666590 /nfs/dbraw/zinc/66/65/90/553666590.db2.gz YFPBJELIXVOOAA-UHFFFAOYSA-N -1 3 517.629 2.755 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3OC)S(C)(=O)=O)cc2)cc1 ZINC000020060951 553673426 /nfs/dbraw/zinc/67/34/26/553673426.db2.gz STECJUOBGGWLMS-UHFFFAOYSA-N -1 3 519.601 2.909 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cccc(OC)c3)S(C)(=O)=O)cc2)cc1 ZINC000020061241 553674784 /nfs/dbraw/zinc/67/47/84/553674784.db2.gz LOCXPPRREKIVEH-UHFFFAOYSA-N -1 3 519.601 2.909 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1 ZINC000020451458 553651299 /nfs/dbraw/zinc/65/12/99/553651299.db2.gz KEOLCRKDQQDVDH-QFIPXVFZSA-N -1 3 517.585 2.662 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1 ZINC000020451460 553651389 /nfs/dbraw/zinc/65/13/89/553651389.db2.gz KEOLCRKDQQDVDH-JOCHJYFZSA-N -1 3 517.585 2.662 40 0 KFABHM CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)C1 ZINC000022517942 553743802 /nfs/dbraw/zinc/74/38/02/553743802.db2.gz OPNVMQYTXLZBPL-OAHLLOKOSA-N -1 3 501.030 2.598 40 0 KFABHM CN(C)S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)C1 ZINC000022517947 553743933 /nfs/dbraw/zinc/74/39/33/553743933.db2.gz OPNVMQYTXLZBPL-HNNXBMFYSA-N -1 3 501.030 2.598 40 0 KFABHM O=C(OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000033355130 553933197 /nfs/dbraw/zinc/93/31/97/553933197.db2.gz JJFICUPIRKNFIU-CONSUNNSSA-N -1 3 574.517 2.881 40 0 KFABHM O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000033355133 553933276 /nfs/dbraw/zinc/93/32/76/553933276.db2.gz JJFICUPIRKNFIU-QJXQVQFTSA-N -1 3 574.517 2.881 40 0 KFABHM O=C(NCCCN1CCOCC1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000035096671 554034509 /nfs/dbraw/zinc/03/45/09/554034509.db2.gz YMIKRLFOXVSXIP-FQEVSTJZSA-N -1 3 500.448 2.722 40 0 KFABHM O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000035096674 554034559 /nfs/dbraw/zinc/03/45/59/554034559.db2.gz YMIKRLFOXVSXIP-HXUWFJFHSA-N -1 3 500.448 2.722 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2c1nnn2Cc1c(F)cccc1Cl ZINC000038145984 554269263 /nfs/dbraw/zinc/26/92/63/554269263.db2.gz YVXSZIAAMMFAEN-UHFFFAOYSA-N -1 3 560.995 2.695 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000059834448 554434661 /nfs/dbraw/zinc/43/46/61/554434661.db2.gz OWBCOBLISQYQJZ-IBGZPJMESA-N -1 3 524.020 2.524 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000059834450 554434558 /nfs/dbraw/zinc/43/45/58/554434558.db2.gz OWBCOBLISQYQJZ-LJQANCHMSA-N -1 3 524.020 2.524 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000059838186 554445807 /nfs/dbraw/zinc/44/58/07/554445807.db2.gz DLFJPTJHYKRUMO-INIZCTEOSA-N -1 3 530.068 2.506 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](C)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000059838187 554445767 /nfs/dbraw/zinc/44/57/67/554445767.db2.gz DLFJPTJHYKRUMO-MRXNPFEDSA-N -1 3 530.068 2.506 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000059838414 554446329 /nfs/dbraw/zinc/44/63/29/554446329.db2.gz PPZIEEFMADNADS-JOCHJYFZSA-N -1 3 566.101 2.805 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000059838417 554446268 /nfs/dbraw/zinc/44/62/68/554446268.db2.gz PPZIEEFMADNADS-QFIPXVFZSA-N -1 3 566.101 2.805 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059838431 554446623 /nfs/dbraw/zinc/44/66/23/554446623.db2.gz DYOYGBSWRVEBMJ-DEOSSOPVSA-N -1 3 608.138 2.576 40 0 KFABHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059838436 554446603 /nfs/dbraw/zinc/44/66/03/554446603.db2.gz DYOYGBSWRVEBMJ-XMMPIXPASA-N -1 3 608.138 2.576 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000059851787 554448854 /nfs/dbraw/zinc/44/88/54/554448854.db2.gz NGPAZBWPMVTJML-UHFFFAOYSA-N -1 3 559.666 2.512 40 0 KFABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000059851791 554448862 /nfs/dbraw/zinc/44/88/62/554448862.db2.gz KPTNYHUPHIICEX-UHFFFAOYSA-N -1 3 529.640 2.967 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1C ZINC000059851809 554448838 /nfs/dbraw/zinc/44/88/38/554448838.db2.gz REGJFNLRGCRHBY-UHFFFAOYSA-N -1 3 573.693 2.820 40 0 KFABHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000059851818 554448799 /nfs/dbraw/zinc/44/87/99/554448799.db2.gz FUKZXZCXVYTGMT-UHFFFAOYSA-N -1 3 559.666 2.512 40 0 KFABHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1 ZINC000059851829 554448850 /nfs/dbraw/zinc/44/88/50/554448850.db2.gz VWRKODLYDCADCV-UHFFFAOYSA-N -1 3 573.693 2.820 40 0 KFABHM Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1 ZINC000059851836 554448826 /nfs/dbraw/zinc/44/88/26/554448826.db2.gz JBYUBDSFEMMHRX-UHFFFAOYSA-N -1 3 559.666 2.512 40 0 KFABHM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1 ZINC000059851847 554448822 /nfs/dbraw/zinc/44/88/22/554448822.db2.gz VDQFBYUNGSHXJI-UHFFFAOYSA-N -1 3 573.693 2.820 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1 ZINC000059851854 554448791 /nfs/dbraw/zinc/44/87/91/554448791.db2.gz QLIPMGMSYSNBHJ-UHFFFAOYSA-N -1 3 559.666 2.976 40 0 KFABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059851863 554449314 /nfs/dbraw/zinc/44/93/14/554449314.db2.gz MWLRYROSYDUAAL-UHFFFAOYSA-N -1 3 580.084 2.857 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 ZINC000059851865 554449332 /nfs/dbraw/zinc/44/93/32/554449332.db2.gz VEYXYZPNCNIQIB-UHFFFAOYSA-N -1 3 547.655 2.832 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000059851873 554449306 /nfs/dbraw/zinc/44/93/06/554449306.db2.gz CWSORCALQGZIPW-UHFFFAOYSA-N -1 3 589.692 2.602 40 0 KFABHM NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000059851906 554449272 /nfs/dbraw/zinc/44/92/72/554449272.db2.gz WCPFKGDYXVXPKD-UHFFFAOYSA-N -1 3 554.444 2.593 40 0 KFABHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059851918 554449189 /nfs/dbraw/zinc/44/91/89/554449189.db2.gz ZZROATZBGGRYTE-UHFFFAOYSA-N -1 3 624.535 2.966 40 0 KFABHM NS(=O)(=O)c1ccc(CNC(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000059851920 554449168 /nfs/dbraw/zinc/44/91/68/554449168.db2.gz PLLODUNRIHEMTR-UHFFFAOYSA-N -1 3 543.545 2.849 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1Cl ZINC000059851949 554449480 /nfs/dbraw/zinc/44/94/80/554449480.db2.gz ROIVVCRTMVQFEC-UHFFFAOYSA-N -1 3 610.110 2.866 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1Cl ZINC000059851963 554449535 /nfs/dbraw/zinc/44/95/35/554449535.db2.gz JWALILXQKFIDOD-UHFFFAOYSA-N -1 3 524.020 2.792 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c2)cc1 ZINC000059852005 554449507 /nfs/dbraw/zinc/44/95/07/554449507.db2.gz TXHKCWNGDLAGEF-UHFFFAOYSA-N -1 3 573.693 2.820 40 0 KFABHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059852081 554449866 /nfs/dbraw/zinc/44/98/66/554449866.db2.gz BDLOKRKWIWQGLR-UHFFFAOYSA-N -1 3 559.666 2.512 40 0 KFABHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)NCc1ccc(S(N)(=O)=O)cc1 ZINC000059852083 554449783 /nfs/dbraw/zinc/44/97/83/554449783.db2.gz YUBUWGMMKMBNFQ-UHFFFAOYSA-N -1 3 524.020 2.792 40 0 KFABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000059852093 554449890 /nfs/dbraw/zinc/44/98/90/554449890.db2.gz WPDICGGNAPUVMO-UHFFFAOYSA-N -1 3 535.619 2.880 40 0 KFABHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1OCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059852100 554450021 /nfs/dbraw/zinc/45/00/21/554450021.db2.gz WGJZQTBFHXBXJN-UHFFFAOYSA-N -1 3 577.656 2.651 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(C)c2)cc1 ZINC000059852103 554450000 /nfs/dbraw/zinc/45/00/00/554450000.db2.gz CVLXSDFSKMXPRV-UHFFFAOYSA-N -1 3 533.628 2.537 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c2)cc1 ZINC000059852112 554450049 /nfs/dbraw/zinc/45/00/49/554450049.db2.gz YQVXCPKEFWEGFZ-UHFFFAOYSA-N -1 3 603.719 2.911 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(Cl)c2)cc1 ZINC000059852197 554450501 /nfs/dbraw/zinc/45/05/01/554450501.db2.gz VUTRXWPKSCXTCA-UHFFFAOYSA-N -1 3 610.110 2.866 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)c(Cl)c2)cc1 ZINC000059852218 554450473 /nfs/dbraw/zinc/45/04/73/554450473.db2.gz HXMZFXBXQHCIGZ-UHFFFAOYSA-N -1 3 554.046 2.882 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)cc2)cc1 ZINC000059858645 554456013 /nfs/dbraw/zinc/45/60/13/554456013.db2.gz NKXVDFBTIXSSDX-UHFFFAOYSA-N -1 3 549.627 2.918 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3cc(OC)ccc3OC)S(C)(=O)=O)cc2)cc1 ZINC000059882664 554458761 /nfs/dbraw/zinc/45/87/61/554458761.db2.gz RYYYGLZBZCWODT-UHFFFAOYSA-N -1 3 549.627 2.918 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)cc3OC)S(C)(=O)=O)cc2)cc1 ZINC000059886553 554467092 /nfs/dbraw/zinc/46/70/92/554467092.db2.gz QLLUZMDLNDUJRZ-UHFFFAOYSA-N -1 3 549.627 2.918 40 0 KFABHM COc1ccc(OS(=O)(=O)[O-])cc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000065742971 554527611 /nfs/dbraw/zinc/52/76/11/554527611.db2.gz YOIFXDJMLPGVMJ-INIZCTEOSA-N -1 3 502.545 2.920 40 0 in-vitro KFABHM COc1ccc(OS(=O)(=O)[O-])cc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000065742972 554527623 /nfs/dbraw/zinc/52/76/23/554527623.db2.gz YOIFXDJMLPGVMJ-MRXNPFEDSA-N -1 3 502.545 2.920 40 0 in-vitro KFABHM COc1cc(OS(=O)(=O)[O-])ccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000065742973 554527511 /nfs/dbraw/zinc/52/75/11/554527511.db2.gz FMLIWSROQXGZRD-INIZCTEOSA-N -1 3 502.545 2.920 40 0 in-vitro KFABHM COc1cc(OS(=O)(=O)[O-])ccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000065742974 554527495 /nfs/dbraw/zinc/52/74/95/554527495.db2.gz FMLIWSROQXGZRD-MRXNPFEDSA-N -1 3 502.545 2.920 40 0 in-vitro KFABHM O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000068704936 553593274 /nfs/dbraw/zinc/59/32/74/553593274.db2.gz JJFICUPIRKNFIU-DDRRAVBJSA-N -1 3 574.517 2.881 40 0 KFABHM O=C(OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000068704937 553593278 /nfs/dbraw/zinc/59/32/78/553593278.db2.gz JJFICUPIRKNFIU-JAYJDBRPSA-N -1 3 574.517 2.881 40 0 KFABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664692 553594931 /nfs/dbraw/zinc/59/49/31/553594931.db2.gz JWTWVAVUQMMSIC-URYJJRPLSA-N -1 3 592.981 2.933 40 0 KFABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000070664696 553594940 /nfs/dbraw/zinc/59/49/40/553594940.db2.gz JWTWVAVUQMMSIC-VNFNVIIVSA-N -1 3 592.981 2.933 40 0 KFABHM C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C3)O2 ZINC000077257300 291767793 /nfs/dbraw/zinc/76/77/93/291767793.db2.gz FVWRHZWMISXFKU-LPHIORKLSA-N -1 3 542.677 2.971 40 0 biogenic,in-vitro KFABHM C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C3)O2 ZINC000077257301 553654685 /nfs/dbraw/zinc/65/46/85/553654685.db2.gz FVWRHZWMISXFKU-UXCRRCDISA-N -1 3 542.677 2.971 40 0 biogenic,in-vitro KFABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000100072498 554202193 /nfs/dbraw/zinc/20/21/93/554202193.db2.gz JWTWVAVUQMMSIC-RKFAPSRVSA-N -1 3 592.981 2.933 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000100445735 554393960 /nfs/dbraw/zinc/39/39/60/554393960.db2.gz NVVNHLXABYEBFT-UHFFFAOYSA-N -1 3 618.141 2.981 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1cccc(Cl)c1 ZINC000100445748 554393994 /nfs/dbraw/zinc/39/39/94/554393994.db2.gz DKZPRHPBZCQFTM-UHFFFAOYSA-N -1 3 604.114 2.638 40 0 KFABHM Cc1ccc(C)c(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC2)[n-]c3=O)c1 ZINC000100445867 554394236 /nfs/dbraw/zinc/39/42/36/554394236.db2.gz LZTDAMZCGNTFPO-UHFFFAOYSA-N -1 3 536.614 2.932 40 0 KFABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C)cc4)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000100445925 554394367 /nfs/dbraw/zinc/39/43/67/554394367.db2.gz RYSPKMWDXLNADY-UHFFFAOYSA-N -1 3 620.696 2.625 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCC4)cc3)CC2)nc2c1nnn2Cc1ccc(F)cc1 ZINC000100446143 554394349 /nfs/dbraw/zinc/39/43/49/554394349.db2.gz CJWRNNDHVNDZER-UHFFFAOYSA-N -1 3 615.713 2.904 40 0 KFABHM CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1 ZINC000100446215 554394728 /nfs/dbraw/zinc/39/47/28/554394728.db2.gz BXWRSRANDJXIOS-UHFFFAOYSA-N -1 3 525.566 2.641 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nc2c1nnn2Cc1ccccc1Cl ZINC000100446260 554394708 /nfs/dbraw/zinc/39/47/08/554394708.db2.gz ZODYBAIXJHMCKG-UHFFFAOYSA-N -1 3 618.141 2.981 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)CC2)nc2c1nnn2Cc1ccccc1Cl ZINC000100446273 554394666 /nfs/dbraw/zinc/39/46/66/554394666.db2.gz FBINAECDQIMZCF-UHFFFAOYSA-N -1 3 604.114 2.638 40 0 KFABHM COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(Cl)cccc4Cl)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100446403 554394594 /nfs/dbraw/zinc/39/45/94/554394594.db2.gz XZYDUGXQUWSIIE-UHFFFAOYSA-N -1 3 617.479 2.835 40 0 KFABHM COc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(Cl)cc4Cl)c(=O)[n-]3)CC2)ccc1-n1cnnn1 ZINC000100446494 554394742 /nfs/dbraw/zinc/39/47/42/554394742.db2.gz OXWDRGZQEZBMLR-UHFFFAOYSA-N -1 3 617.479 2.835 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCC4)cc3)CC2)nc2c1nnn2Cc1ccccc1 ZINC000100446595 554395041 /nfs/dbraw/zinc/39/50/41/554395041.db2.gz ODWDLTITNMIKTD-UHFFFAOYSA-N -1 3 597.723 2.764 40 0 KFABHM COC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)cc1 ZINC000100467226 554398135 /nfs/dbraw/zinc/39/81/35/554398135.db2.gz UDCZJOSAADGWCV-KRWDZBQOSA-N -1 3 543.005 2.984 40 0 KFABHM COC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)C2)cc1 ZINC000100467230 554398171 /nfs/dbraw/zinc/39/81/71/554398171.db2.gz UDCZJOSAADGWCV-QGZVFWFLSA-N -1 3 543.005 2.984 40 0 KFABHM COC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000100467240 554398188 /nfs/dbraw/zinc/39/81/88/554398188.db2.gz HMFZBUPESJAQAN-UHFFFAOYSA-N -1 3 543.005 2.984 40 0 KFABHM CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(F)c4)c(=O)[n-]3)CC2)cc1 ZINC000100471638 554399145 /nfs/dbraw/zinc/39/91/45/554399145.db2.gz QYOANBLQRQYSRI-UHFFFAOYSA-N -1 3 525.566 2.641 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)NC4CCCC4)cc3)CC2)nc2c1nnn2Cc1cccc(F)c1 ZINC000100471688 554399209 /nfs/dbraw/zinc/39/92/09/554399209.db2.gz CLAVSGURRGNZJZ-UHFFFAOYSA-N -1 3 615.713 2.904 40 0 KFABHM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4c(F)cccc4Cl)c(=O)[n-]3)CC2)cc1 ZINC000100471783 554399187 /nfs/dbraw/zinc/39/91/87/554399187.db2.gz BMCQJFKLTZQFNQ-UHFFFAOYSA-N -1 3 610.093 2.586 40 0 KFABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000102356007 554914876 /nfs/dbraw/zinc/91/48/76/554914876.db2.gz TZYMQLREQNTSEC-MRXNPFEDSA-N -1 3 525.905 2.805 40 0 KFABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000102356010 554914896 /nfs/dbraw/zinc/91/48/96/554914896.db2.gz TZYMQLREQNTSEC-INIZCTEOSA-N -1 3 525.905 2.805 40 0 KFABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000102356140 554914885 /nfs/dbraw/zinc/91/48/85/554914885.db2.gz RONATNGGMYZKQI-MRXNPFEDSA-N -1 3 525.905 2.805 40 0 KFABHM COC(=O)c1cc(NC(=O)C2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[n-]c(=O)c32)cc(C(=O)OC)c1 ZINC000102356143 554914924 /nfs/dbraw/zinc/91/49/24/554914924.db2.gz RONATNGGMYZKQI-INIZCTEOSA-N -1 3 525.905 2.805 40 0 KFABHM CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000103692690 555463290 /nfs/dbraw/zinc/46/32/90/555463290.db2.gz JWTWVAVUQMMSIC-VNGQLYDISA-N -1 3 592.981 2.933 40 0 KFABHM CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000103692694 555463393 /nfs/dbraw/zinc/46/33/93/555463393.db2.gz JWTWVAVUQMMSIC-OBBCHVIHSA-N -1 3 592.981 2.933 40 0 KFABHM O=C(Nc1nc2c(ncn2[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000104852173 571386943 /nfs/dbraw/zinc/38/69/43/571386943.db2.gz HIJNYMIHLOJOED-JTHZHXAOSA-N -1 3 595.568 2.713 40 0 KFABHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000104852176 571386893 /nfs/dbraw/zinc/38/68/93/571386893.db2.gz HIJNYMIHLOJOED-BBFADADBSA-N -1 3 595.568 2.713 40 0 KFABHM O=C(Nc1nc2c(ncn2[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000104852179 571386880 /nfs/dbraw/zinc/38/68/80/571386880.db2.gz HIJNYMIHLOJOED-LYLWFKAPSA-N -1 3 595.568 2.713 40 0 KFABHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000104852181 571386921 /nfs/dbraw/zinc/38/69/21/571386921.db2.gz HIJNYMIHLOJOED-FVBUEAAESA-N -1 3 595.568 2.713 40 0 KFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000105501197 571406620 /nfs/dbraw/zinc/40/66/20/571406620.db2.gz NGGYKYUYPMZZQN-WQLLJXGDSA-N -1 3 620.421 2.846 40 0 KFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000105501200 571406605 /nfs/dbraw/zinc/40/66/05/571406605.db2.gz NGGYKYUYPMZZQN-YOGOOIESSA-N -1 3 620.421 2.846 40 0 KFABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000106713402 571415418 /nfs/dbraw/zinc/41/54/18/571415418.db2.gz JWTWVAVUQMMSIC-PKLSKMGNSA-N -1 3 592.981 2.933 40 0 KFABHM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc2c(c1)OCO2 ZINC000107608374 571420547 /nfs/dbraw/zinc/42/05/47/571420547.db2.gz YKEJJECZOHXEID-UHFFFAOYSA-N -1 3 521.548 2.760 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc4c(c3)OCO4)S(C)(=O)=O)cc2)cc1 ZINC000110288311 571431038 /nfs/dbraw/zinc/43/10/38/571431038.db2.gz NXHBACRTCMAKIF-UHFFFAOYSA-N -1 3 533.584 2.629 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)cc2)cc1 ZINC000113515371 571439568 /nfs/dbraw/zinc/43/95/68/571439568.db2.gz HUHULMNPNIPGFO-UHFFFAOYSA-N -1 3 536.607 2.887 40 0 KFABHM CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000135907178 571449089 /nfs/dbraw/zinc/44/90/89/571449089.db2.gz JWTWVAVUQMMSIC-MASCHLQQSA-N -1 3 592.981 2.933 40 0 KFABHM CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)Cc3ccc(Cl)cc3)c([O-])c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000135907214 571449039 /nfs/dbraw/zinc/44/90/39/571449039.db2.gz JWTWVAVUQMMSIC-IXSXPGEMSA-N -1 3 592.981 2.933 40 0 KFABHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc1OCC)[n-]c2=O ZINC000136855876 571449779 /nfs/dbraw/zinc/44/97/79/571449779.db2.gz STQIWWNMIGLZGK-ZWKOTPCHSA-N -1 3 564.668 2.645 40 0 KFABHM COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000138916694 571452527 /nfs/dbraw/zinc/45/25/27/571452527.db2.gz CREYYADSLZBNRQ-GFCCVEGCSA-N -1 3 510.330 2.686 40 0 KFABHM COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccc(Cl)cc3Cl)C2)c1 ZINC000138916803 571452519 /nfs/dbraw/zinc/45/25/19/571452519.db2.gz CREYYADSLZBNRQ-LBPRGKRZSA-N -1 3 510.330 2.686 40 0 KFABHM [NH3+]CCCC[C@@H](N[C@@H](CCc1ccccc1)C(=O)NCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338984 571457271 /nfs/dbraw/zinc/45/72/71/571457271.db2.gz HLRMNXJOFRUYAM-KJBZJRFOSA-N -1 3 792.975 2.557 40 0 in-vitro KFABHM [NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)NCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338985 571457262 /nfs/dbraw/zinc/45/72/62/571457262.db2.gz HLRMNXJOFRUYAM-DCEJYZIPSA-N -1 3 792.975 2.557 40 0 in-vitro KFABHM [NH3+]CCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)NCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338986 571457245 /nfs/dbraw/zinc/45/72/45/571457245.db2.gz HLRMNXJOFRUYAM-ZEGBPACMSA-N -1 3 792.975 2.557 40 0 in-vitro KFABHM [NH3+]CCCC[C@H](N[C@H](CCc1ccccc1)C(=O)NCCCC[C@@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000150338987 571457268 /nfs/dbraw/zinc/45/72/68/571457268.db2.gz HLRMNXJOFRUYAM-RNWIJBBMSA-N -1 3 792.975 2.557 40 0 in-vitro KFABHM O=C([O-])CN1CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CCN(CC(=O)OCc2ccccc2)CC1 ZINC000150363871 571464357 /nfs/dbraw/zinc/46/43/57/571464357.db2.gz GDUSYVYMSBNFTK-UHFFFAOYSA-N -1 3 674.795 2.523 40 0 KFABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000150373086 571466121 /nfs/dbraw/zinc/46/61/21/571466121.db2.gz WTZLZLAEQOICLO-UHFFFAOYSA-N -1 3 641.114 2.970 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)nc2c1nnn2Cc1ccc(Cl)cc1Cl ZINC000150373385 571466127 /nfs/dbraw/zinc/46/61/27/571466127.db2.gz RTPWODWTBYGHFJ-UHFFFAOYSA-N -1 3 668.585 2.871 40 0 KFABHM O=c1[n-]c(C2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)nc2c1nnn2Cc1c(Cl)cccc1Cl ZINC000150374970 571466246 /nfs/dbraw/zinc/46/62/46/571466246.db2.gz DMAOOPMPRDJSEQ-UHFFFAOYSA-N -1 3 668.585 2.871 40 0 KFABHM O=C([N-]CCNC(=O)C(Br)(Br)Br)C(Br)(Br)Br ZINC000150382797 571467464 /nfs/dbraw/zinc/46/74/64/571467464.db2.gz MJUXKRNCAIPMTO-UHFFFAOYSA-N -1 3 617.550 2.896 40 0 KFABHM CC(C)(C)c1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)CC2)[n-]c3=O)cc1 ZINC000150404971 571479253 /nfs/dbraw/zinc/47/92/53/571479253.db2.gz ZUDZKTLOSYCOJI-UHFFFAOYSA-N -1 3 655.803 2.862 40 0 KFABHM O=C([N-]c1nnc2nc(C3(c4nc5nnc(NC(=O)Nc6ccc(Cl)cc6)n5[nH]c4=O)CCCC3=O)c(=O)[nH]n12)Nc1ccc(Cl)cc1 ZINC000150409726 571482097 /nfs/dbraw/zinc/48/20/97/571482097.db2.gz DMQVEAKQFACKGX-UHFFFAOYSA-N -1 3 691.456 2.573 40 0 KFABHM CC(=O)O[C@@H]1[C@@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)(COC(=O)c2ccccc2)O[C@H]1n1cc(F)c(=O)[n-]c1=O ZINC000150418640 571486680 /nfs/dbraw/zinc/48/66/80/571486680.db2.gz ZNYLAWZIZNMCDT-STROYTFGSA-N -1 3 646.580 2.815 40 0 KFABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000150439701 571497715 /nfs/dbraw/zinc/49/77/15/571497715.db2.gz PGNFBCSNPHASPU-UHFFFAOYSA-N -1 3 634.723 2.933 40 0 KFABHM CCOc1cc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[n-]3)CC2)c(OCC)cc1-n1cnnn1 ZINC000150446055 571500984 /nfs/dbraw/zinc/50/09/84/571500984.db2.gz ATXOUVAOZWTZHD-UHFFFAOYSA-N -1 3 641.114 2.970 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)cc2)cc1 ZINC000215949017 571588969 /nfs/dbraw/zinc/58/89/69/571588969.db2.gz RQORUCYOIJZPSM-UHFFFAOYSA-N -1 3 545.639 2.910 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 ZINC000216013120 571591876 /nfs/dbraw/zinc/59/18/76/571591876.db2.gz XVBZJHPMRMDTRX-UHFFFAOYSA-N -1 3 536.607 2.887 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1 ZINC000216455667 571596466 /nfs/dbraw/zinc/59/64/66/571596466.db2.gz VIFJRPWVAOFMTK-QFIPXVFZSA-N -1 3 501.586 2.962 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)cc2)cc1 ZINC000216455717 571596326 /nfs/dbraw/zinc/59/63/26/571596326.db2.gz VIFJRPWVAOFMTK-JOCHJYFZSA-N -1 3 501.586 2.962 40 0 KFABHM O=C(Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)c(=O)[n-]1)c1ccccc1 ZINC000222085301 571604747 /nfs/dbraw/zinc/60/47/47/571604747.db2.gz HIJNYMIHLOJOED-ZYPUAGOQSA-N -1 3 595.568 2.713 40 0 KFABHM Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCNS(=O)(=O)c3ccc(C)cc3)cc2)cc1 ZINC000222673161 571382596 /nfs/dbraw/zinc/38/25/96/571382596.db2.gz HONDZMDOSAGMQA-UHFFFAOYSA-N -1 3 517.629 2.578 40 0 KFABHM Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1 ZINC000222680021 571383492 /nfs/dbraw/zinc/38/34/92/571383492.db2.gz SNOSTXMXJYQFOD-UHFFFAOYSA-N -1 3 531.656 2.886 40 0 KFABHM Cc1ccc(S(=O)(=O)NCCNC(=O)COc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1 ZINC000222683423 571383938 /nfs/dbraw/zinc/38/39/38/571383938.db2.gz PMGLBHMKEZWJSU-UHFFFAOYSA-N -1 3 517.629 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C[C@@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222710185 571387544 /nfs/dbraw/zinc/38/75/44/571387544.db2.gz ZNGWUKHEFLUWQD-FQEVSTJZSA-N -1 3 543.617 2.921 40 0 KFABHM C[C@H](C(=O)NCCCO)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222710251 571387475 /nfs/dbraw/zinc/38/74/75/571387475.db2.gz ZNGWUKHEFLUWQD-HXUWFJFHSA-N -1 3 543.617 2.921 40 0 KFABHM C[C@@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222713806 571388191 /nfs/dbraw/zinc/38/81/91/571388191.db2.gz JASPCQZBFVIIJY-QHCPKHFHSA-N -1 3 598.697 2.871 40 0 KFABHM C[C@H](C(=O)NCCN1CCOCC1)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000222713871 571388169 /nfs/dbraw/zinc/38/81/69/571388169.db2.gz JASPCQZBFVIIJY-HSZRJFAPSA-N -1 3 598.697 2.871 40 0 KFABHM COC(=O)[C@@H]1CN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c2ccccc2O1 ZINC000222714692 571388302 /nfs/dbraw/zinc/38/83/02/571388302.db2.gz VWHCKJWOJMPAHN-QFIPXVFZSA-N -1 3 500.504 2.973 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COc1cccc(OC)c1C(=O)[N-]N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O ZINC000408663545 572310291 /nfs/dbraw/zinc/31/02/91/572310291.db2.gz AGDGMUDPJXDPRX-GFCCVEGCSA-N -1 3 510.330 2.686 40 0 KFABHM COc1cccc(OC)c1C(=O)[N-]N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O ZINC000408663548 572310285 /nfs/dbraw/zinc/31/02/85/572310285.db2.gz AGDGMUDPJXDPRX-LBPRGKRZSA-N -1 3 510.330 2.686 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2)cc1 ZINC000408674655 572317466 /nfs/dbraw/zinc/31/74/66/572317466.db2.gz DRIULZGMLQOOLZ-UHFFFAOYSA-N -1 3 519.601 2.859 40 0 KFABHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2C)CC1 ZINC000408675298 572317874 /nfs/dbraw/zinc/31/78/74/572317874.db2.gz VEFWICAJVHUUIP-UHFFFAOYSA-N -1 3 505.593 2.874 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2)cc1 ZINC000408700458 1059562757 /nfs/dbraw/zinc/56/27/57/1059562757.db2.gz GJEOZLBMFYWJHV-UHFFFAOYSA-N -1 3 561.638 2.778 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)cc2)cc1 ZINC000408705288 1059560400 /nfs/dbraw/zinc/56/04/00/1059560400.db2.gz BLGYNNAGELPGMM-UHFFFAOYSA-N -1 3 533.628 2.905 40 0 KFABHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1 ZINC000408924391 1059583415 /nfs/dbraw/zinc/58/34/15/1059583415.db2.gz HXEBCHZUMLVUIM-UHFFFAOYSA-N -1 3 519.601 2.909 40 0 KFABHM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c([O-])cc4O)c(=O)n32)cc1OCC ZINC000408932000 1059588192 /nfs/dbraw/zinc/58/81/92/1059588192.db2.gz APSUKTDVHAXSBA-CXUQIOAJSA-N -1 3 622.437 2.831 40 0 KFABHM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c([O-])cc4O)c(=O)n32)cc1OCC ZINC000408932001 1059588121 /nfs/dbraw/zinc/58/81/21/1059588121.db2.gz APSUKTDVHAXSBA-YLQLIIAJSA-N -1 3 622.437 2.831 40 0 KFABHM CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c([O-])cc4O)c(=O)n32)cc1OCC ZINC000408933057 1059019561 /nfs/dbraw/zinc/01/95/61/1059019561.db2.gz HBKHYLMCLDEWDG-CXUQIOAJSA-N -1 3 575.437 2.989 40 0 KFABHM CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c([O-])cc4O)c(=O)n32)cc1OCC ZINC000408933058 1059586917 /nfs/dbraw/zinc/58/69/17/1059586917.db2.gz HBKHYLMCLDEWDG-YLQLIIAJSA-N -1 3 575.437 2.989 40 0 KFABHM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Br)c([O-])cc3O)sc2=N1 ZINC000409031019 1059652121 /nfs/dbraw/zinc/65/21/21/1059652121.db2.gz GHLJJRZYNWVDFC-JYWRCUDFSA-N -1 3 515.385 2.972 40 0 KFABHM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(Br)c([O-])cc3O)sc2=N1 ZINC000409031021 1059652263 /nfs/dbraw/zinc/65/22/63/1059652263.db2.gz GHLJJRZYNWVDFC-JZVSFUAJSA-N -1 3 515.385 2.972 40 0 KFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])cc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035248 1059648466 /nfs/dbraw/zinc/64/84/66/1059648466.db2.gz RRLHZTIIJQFKGT-ROOYPZPVSA-N -1 3 647.500 2.923 40 0 KFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c([O-])cc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409035251 1059648408 /nfs/dbraw/zinc/64/84/08/1059648408.db2.gz RRLHZTIIJQFKGT-WNSYTLDPSA-N -1 3 647.500 2.923 40 0 KFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])cc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409037215 1059646536 /nfs/dbraw/zinc/64/65/36/1059646536.db2.gz SRBDWVNZBYHFNQ-ROOYPZPVSA-N -1 3 694.500 2.765 40 0 KFABHM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c([O-])cc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409037216 1059646629 /nfs/dbraw/zinc/64/66/29/1059646629.db2.gz SRBDWVNZBYHFNQ-WNSYTLDPSA-N -1 3 694.500 2.765 40 0 KFABHM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3cc(I)c([O-])cc3O)sc2=N1 ZINC000409038538 1059662626 /nfs/dbraw/zinc/66/26/26/1059662626.db2.gz PBXYBRAXABACPU-JYWRCUDFSA-N -1 3 562.385 2.814 40 0 KFABHM CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3cc(I)c([O-])cc3O)sc2=N1 ZINC000409038539 1059662476 /nfs/dbraw/zinc/66/24/76/1059662476.db2.gz PBXYBRAXABACPU-JZVSFUAJSA-N -1 3 562.385 2.814 40 0 KFABHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000409389912 1059738362 /nfs/dbraw/zinc/73/83/62/1059738362.db2.gz QTZRJBSDUOTNMV-UHFFFAOYSA-N -1 3 505.574 2.551 40 0 KFABHM C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000409393758 1059039768 /nfs/dbraw/zinc/03/97/68/1059039768.db2.gz XOKZWYVYJLLEKE-AWEZNQCLSA-N -1 3 500.404 2.733 40 0 KFABHM C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000409393759 1059737713 /nfs/dbraw/zinc/73/77/13/1059737713.db2.gz XOKZWYVYJLLEKE-CQSZACIVSA-N -1 3 500.404 2.733 40 0 KFABHM CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cc(Br)ccc1[O-] ZINC000409412039 1059041108 /nfs/dbraw/zinc/04/11/08/1059041108.db2.gz QIWUXRNBVPJUAO-UHFFFAOYSA-N -1 3 512.411 2.811 40 0 KFABHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)[N-]C(=C1C(=O)[C@@H]3C4CC[C@H](C4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2 ZINC001560406748 1059780660 /nfs/dbraw/zinc/78/06/60/1059780660.db2.gz WLYJUJBMWPROPD-QPJICYPMSA-N -1 3 559.621 2.747 40 0 KFABHM