smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc21 ZINC000000623959 551503253 /nfs/dbraw/zinc/50/32/53/551503253.db2.gz KSSHKQOWHWZJLV-UHFFFAOYSA-N -1 1 526.542 4.778 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1C ZINC000000628320 551504284 /nfs/dbraw/zinc/50/42/84/551504284.db2.gz UMUVTPZFNUBUEV-UHFFFAOYSA-N -1 1 500.520 4.624 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1Br ZINC000000658917 551514617 /nfs/dbraw/zinc/51/46/17/551514617.db2.gz KNWWEQPTBHIDSG-UHFFFAOYSA-N -1 1 531.837 4.713 50 0 KJAAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc(Cn2cc(Br)cn2)o1 ZINC000000659021 551514673 /nfs/dbraw/zinc/51/46/73/551514673.db2.gz FAWUTPRDGRDZFF-UHFFFAOYSA-N -1 1 535.807 4.993 50 0 KJAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)c1ccc2c(c1)OCCO2 ZINC000000660527 551516030 /nfs/dbraw/zinc/51/60/30/551516030.db2.gz XKNPDZVNGLZCNC-UHFFFAOYSA-N -1 1 548.948 4.732 50 0 KJAAMM CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(Br)c(Br)c1[O-] ZINC000000663514 551516525 /nfs/dbraw/zinc/51/65/25/551516525.db2.gz FLYNQEFGXQNVIY-NTUHNPAUSA-N -1 1 514.145 4.548 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1C ZINC000000664506 551516713 /nfs/dbraw/zinc/51/67/13/551516713.db2.gz KEYDIIHHKBLSEE-UHFFFAOYSA-N -1 1 501.413 4.912 50 0 KJAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)o3)cc2)c1 ZINC000000676411 551522093 /nfs/dbraw/zinc/52/20/93/551522093.db2.gz JCZWJROKBALQHR-UHFFFAOYSA-N -1 1 508.419 4.587 50 0 aggregator KJAAMM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4C)c3C)C(=O)NC2=S)c(OC)c1 ZINC000000681561 551524264 /nfs/dbraw/zinc/52/42/64/551524264.db2.gz NRVBWTQLTILKBK-NDENLUEZSA-N -1 1 519.579 4.790 50 0 KJAAMM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)NC2=S)c(OC)c1 ZINC000000681896 551524669 /nfs/dbraw/zinc/52/46/69/551524669.db2.gz UZKACOSJROAADZ-NDENLUEZSA-N -1 1 519.579 4.790 50 0 KJAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccc(C)cc3)CCCC2=O)cc1 ZINC000000834406 551546617 /nfs/dbraw/zinc/54/66/17/551546617.db2.gz AWWRDRQFWBNGHU-UHFFFAOYSA-N -1 1 508.621 4.815 50 0 KJAAMM CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000000879727 551555719 /nfs/dbraw/zinc/55/57/19/551555719.db2.gz NCJWGBJRAAVPKH-UHFFFAOYSA-N -1 1 526.636 4.781 50 0 KJAAMM O=C([O-])c1ccccc1NC(=O)c1ccc(Br)c(S(=O)(=O)Nc2ccc(Br)cc2)c1 ZINC000000888028 551561103 /nfs/dbraw/zinc/56/11/03/551561103.db2.gz GCJVYOWWEXOIDQ-UHFFFAOYSA-N -1 1 554.216 4.963 50 0 KJAAMM O=C([O-])c1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Br)c1 ZINC000000888060 551561079 /nfs/dbraw/zinc/56/10/79/551561079.db2.gz UNWSRIDEERBMIE-UHFFFAOYSA-N -1 1 554.216 4.963 50 0 KJAAMM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000000980265 551591814 /nfs/dbraw/zinc/59/18/14/551591814.db2.gz KZEPDIGJQAVSFN-UHFFFAOYSA-N -1 1 551.646 4.684 50 0 KJAAMM O=c1[n-]nc(SCCS(=O)(=O)c2cccc(C(F)(F)F)c2)n1-c1ccc(OCc2ccccc2)cc1 ZINC000001030761 551598157 /nfs/dbraw/zinc/59/81/57/551598157.db2.gz PCYFSRWJXFMTSN-UHFFFAOYSA-N -1 1 535.569 4.724 50 0 in-vivo KJAAMM CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000001051630 551600081 /nfs/dbraw/zinc/60/00/81/551600081.db2.gz QTOBYSXEBGYCDS-UHFFFAOYSA-N -1 1 547.964 4.783 50 0 KJAAMM Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)ccc1C ZINC000001061833 551601230 /nfs/dbraw/zinc/60/12/30/551601230.db2.gz WAMBEOVODSUKCJ-UHFFFAOYSA-N -1 1 503.580 4.880 50 0 KJAAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccccc1I ZINC000001064981 551601935 /nfs/dbraw/zinc/60/19/35/551601935.db2.gz PSDFRCCMEJEZJE-UHFFFAOYSA-N -1 1 512.756 4.998 50 0 KJAAMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc([C@H]4OCC(C)(C)[C@@H](C(C)C)O4)c3)cc2n(CC)c1=O ZINC000001080146 551605565 /nfs/dbraw/zinc/60/55/65/551605565.db2.gz HAGXBWLRTMMNHR-RPWUZVMVSA-N -1 1 501.649 4.740 50 0 KJAAMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc([C@@H]4OCC(C)(C)[C@@H](C(C)C)O4)c3)cc2n(CC)c1=O ZINC000001080147 551605587 /nfs/dbraw/zinc/60/55/87/551605587.db2.gz HAGXBWLRTMMNHR-DNQXCXABSA-N -1 1 501.649 4.740 50 0 KJAAMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc([C@H]4OCC(C)(C)[C@H](C(C)C)O4)c3)cc2n(CC)c1=O ZINC000001080148 551605560 /nfs/dbraw/zinc/60/55/60/551605560.db2.gz HAGXBWLRTMMNHR-ZEQRLZLVSA-N -1 1 501.649 4.740 50 0 KJAAMM CCn1c2ccc(S(=O)(=O)[N-]c3cccc([C@@H]4OCC(C)(C)[C@H](C(C)C)O4)c3)cc2n(CC)c1=O ZINC000001080149 551605548 /nfs/dbraw/zinc/60/55/48/551605548.db2.gz HAGXBWLRTMMNHR-BJKOFHAPSA-N -1 1 501.649 4.740 50 0 KJAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(Cl)cc1 ZINC000001093318 551607314 /nfs/dbraw/zinc/60/73/14/551607314.db2.gz JEWFDAIHTIAIEI-UHFFFAOYSA-N -1 1 501.811 4.704 50 0 KJAAMM COc1nnc(-c2ccc(N3CCOCC3)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc21 ZINC000001122338 551613314 /nfs/dbraw/zinc/61/33/14/551613314.db2.gz ILWJNMUUFMBEHU-UHFFFAOYSA-N -1 1 511.003 4.596 50 0 KJAAMM CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1)S(C)(=O)=O ZINC000001130913 551615767 /nfs/dbraw/zinc/61/57/67/551615767.db2.gz CNTGXOLIIGDHEW-UHFFFAOYSA-N -1 1 561.991 4.808 50 0 KJAAMM COc1ccc(OC)c(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 ZINC000001131895 551615922 /nfs/dbraw/zinc/61/59/22/551615922.db2.gz RRZDBPXVVKALOI-UHFFFAOYSA-N -1 1 517.412 4.612 50 0 KJAAMM COc1ccc(C)cc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000001146246 551618476 /nfs/dbraw/zinc/61/84/76/551618476.db2.gz AQNNQAHTZSVKCX-UHFFFAOYSA-N -1 1 531.439 4.921 50 0 KJAAMM COc1ccc(OC)c(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c1 ZINC000001146323 551618501 /nfs/dbraw/zinc/61/85/01/551618501.db2.gz NQBPMAXROLXUGC-UHFFFAOYSA-N -1 1 547.438 4.621 50 0 KJAAMM Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000001196881 551622629 /nfs/dbraw/zinc/62/26/29/551622629.db2.gz YTWGUIKSXAEKGI-UHFFFAOYSA-N -1 1 506.365 4.961 50 0 KJAAMM O=C1c2ccccc2[C@]2(c3ccccc3)N(C(=S)[N-]P(=O)(OCC(F)(F)F)OCC(F)(F)F)CCN12 ZINC000001823554 551709377 /nfs/dbraw/zinc/70/93/77/551709377.db2.gz HKHHDUCGDZJRNN-NRFANRHFSA-N -1 1 553.421 4.800 50 0 KJAAMM Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc(=O)c3c([O-])cc(-c4ccccc4)oc-3c2)cc1 ZINC000001900158 551730491 /nfs/dbraw/zinc/73/04/91/551730491.db2.gz ZIZFCPKSGQPCEM-UHFFFAOYSA-N -1 1 521.591 4.918 50 0 biogenic KJAAMM Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc([O-])c3c(=O)cc(-c4ccccc4)oc3c2)cc1 ZINC000001900158 551730488 /nfs/dbraw/zinc/73/04/88/551730488.db2.gz ZIZFCPKSGQPCEM-UHFFFAOYSA-N -1 1 521.591 4.918 50 0 biogenic KJAAMM O=C(Nc1nc2ccc(Br)cc2s1)c1c([O-])c2c(n(Cc3ccco3)c1=O)CCCC2 ZINC000002276537 552086558 /nfs/dbraw/zinc/08/65/58/552086558.db2.gz WLHVGAZEFWEUOE-UHFFFAOYSA-N -1 1 500.374 4.699 50 0 KJAAMM O=c1/c(=C/c2ccc([O-])c(Br)c2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000002370710 552105164 /nfs/dbraw/zinc/10/51/64/552105164.db2.gz JZEGRGLRCKBFPX-QCHPHUCNSA-N -1 1 521.461 4.848 50 0 KJAAMM O=c1/c(=C/c2ccc([O-])c(Br)c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000002370714 552105090 /nfs/dbraw/zinc/10/50/90/552105090.db2.gz JZEGRGLRCKBFPX-VZIOXZNFSA-N -1 1 521.461 4.848 50 0 KJAAMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3C)c2)c1 ZINC000002468817 552124662 /nfs/dbraw/zinc/12/46/62/552124662.db2.gz KGAMALJFNVSUIS-UHFFFAOYSA-N -1 1 556.687 4.738 50 0 KJAAMM CC(C)(C)C(=O)[N-]C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1(Br)Br ZINC000002505888 552124956 /nfs/dbraw/zinc/12/49/56/552124956.db2.gz QQWIRUZBGPQNCB-UHFFFAOYSA-N -1 1 520.436 4.955 50 0 KJAAMM CC[C@H](C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002635095 552140839 /nfs/dbraw/zinc/14/08/39/552140839.db2.gz PVLRBRVQUGLNST-OALUTQOASA-N -1 1 538.622 4.956 50 0 KJAAMM O=C(Nc1ccccc1I)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000002653619 552148025 /nfs/dbraw/zinc/14/80/25/552148025.db2.gz MYWAKVMLMIZTJG-UHFFFAOYSA-N -1 1 512.756 4.998 50 0 KJAAMM CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)oc3cc([O-])ccc23)c1 ZINC000002656483 552149175 /nfs/dbraw/zinc/14/91/75/552149175.db2.gz IRRKUCLIMQPKTQ-UHFFFAOYSA-N -1 1 513.955 4.724 50 0 KJAAMM Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)C(C)C)cc1 ZINC000002658327 552149664 /nfs/dbraw/zinc/14/96/64/552149664.db2.gz KOQKKBOQUXCBPN-QHCPKHFHSA-N -1 1 500.020 4.842 50 0 KJAAMM Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)C(C)C)cc1 ZINC000002658328 552149716 /nfs/dbraw/zinc/14/97/16/552149716.db2.gz KOQKKBOQUXCBPN-HSZRJFAPSA-N -1 1 500.020 4.842 50 0 KJAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc(-c2ccccc2)cc1 ZINC000002662876 552150812 /nfs/dbraw/zinc/15/08/12/552150812.db2.gz JXVCIGQAQPKRAZ-UHFFFAOYSA-N -1 1 544.585 4.721 50 0 KJAAMM Cc1nn(Cc2ccc(C(=O)[N-]C(=O)c3ccc(Cn4nc(C)c(Br)c4C)o3)o2)c(C)c1Br ZINC000002800479 552194378 /nfs/dbraw/zinc/19/43/78/552194378.db2.gz DARXTTMKTVEASL-UHFFFAOYSA-N -1 1 579.249 4.691 50 0 KJAAMM COc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)cc2)c(OC)c1 ZINC000002837070 552197687 /nfs/dbraw/zinc/19/76/87/552197687.db2.gz BMJYYPINDOGYNU-UHFFFAOYSA-N -1 1 547.438 4.621 50 0 KJAAMM CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 ZINC000002869333 552206371 /nfs/dbraw/zinc/20/63/71/552206371.db2.gz WADYJEXAFFRPHL-UHFFFAOYSA-N -1 1 513.460 4.773 50 0 KJAAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000002874794 552207363 /nfs/dbraw/zinc/20/73/63/552207363.db2.gz MSQIZMMRBAXERU-UHFFFAOYSA-N -1 1 549.055 4.650 50 0 KJAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 ZINC000002876806 552207668 /nfs/dbraw/zinc/20/76/68/552207668.db2.gz WTTVVMZDJNBAIM-UHFFFAOYSA-N -1 1 579.700 4.780 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1Cl ZINC000002884445 552209075 /nfs/dbraw/zinc/20/90/75/552209075.db2.gz WGNUKCXFLIFMPK-UHFFFAOYSA-N -1 1 501.413 4.912 50 0 KJAAMM O=C(CCCn1c(=O)c2sccc2nc1SCc1cc(=O)oc2cc([O-])ccc12)NCCc1ccccc1 ZINC000002925375 552223061 /nfs/dbraw/zinc/22/30/61/552223061.db2.gz LHWXRPODLBHIBB-UHFFFAOYSA-N -1 1 547.658 4.701 50 0 KJAAMM COc1ccc(CNc2ccc(C(=O)N3CCCCC3)cc2S(=O)(=O)[N-]c2cccc(OC)c2)cc1 ZINC000003015069 552260861 /nfs/dbraw/zinc/26/08/61/552260861.db2.gz VTQVRWKGDJFEDC-UHFFFAOYSA-N -1 1 509.628 4.743 50 0 biogenic KJAAMM COc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2NCc2ccccc2OC)c1 ZINC000003015072 552260833 /nfs/dbraw/zinc/26/08/33/552260833.db2.gz NECFKXVRLGMZJF-UHFFFAOYSA-N -1 1 509.628 4.743 50 0 biogenic KJAAMM COc1ccc([N-]S(=O)(=O)c2ccc(Cc3ccc(S(=O)(=O)Nc4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 ZINC000003017737 552261169 /nfs/dbraw/zinc/26/11/69/552261169.db2.gz AWHIAIHVUCHWEW-UHFFFAOYSA-N -1 1 598.699 4.913 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)Nc4ccc(OC)cc4OC)cc3)cc2)c(OC)c1 ZINC000003017795 552261183 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/nfs/dbraw/zinc/29/81/62/553298162.db2.gz XUHSUUOGOMZFGQ-HSZRJFAPSA-N -1 1 509.657 4.504 50 0 KJAAMM CCN(CC)c1ccc(NC(=O)[C@@H]([N-]S(=O)(=O)c2cccc3nsnc32)c2ccccc2)c(C)c1 ZINC000009692588 553298123 /nfs/dbraw/zinc/29/81/23/553298123.db2.gz XUHSUUOGOMZFGQ-QHCPKHFHSA-N -1 1 509.657 4.504 50 0 KJAAMM COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(=O)[n-]2)cc1Cl ZINC000009939683 553319370 /nfs/dbraw/zinc/31/93/70/553319370.db2.gz DIEKFIVANLNNFK-UHFFFAOYSA-N -1 1 508.021 4.531 50 0 KJAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(NC(C)=O)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000011024160 553338406 /nfs/dbraw/zinc/33/84/06/553338406.db2.gz YTAKKSLCXPULIY-UHFFFAOYSA-N -1 1 610.695 4.604 50 0 KJAAMM Cc1ccc(OCC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(Cc3ccccc3)c(=O)[n-]2)cc1 ZINC000011855471 553346403 /nfs/dbraw/zinc/34/64/03/553346403.db2.gz UMRBXBXTMKVHEN-UHFFFAOYSA-N -1 1 511.607 4.909 50 0 KJAAMM CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc([O-])c3c2=O)cc1 ZINC000011865731 553346801 /nfs/dbraw/zinc/34/68/01/553346801.db2.gz XCPSYYGVXBFPTC-HNNXBMFYSA-N -1 1 527.526 4.676 50 0 biogenic KJAAMM COc1ccc(OC)c(NC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112473 553351459 /nfs/dbraw/zinc/35/14/59/553351459.db2.gz APMSNWIFZJASPC-UHFFFAOYSA-N -1 1 509.609 4.658 50 0 KJAAMM COc1cc(NC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000012112490 553351504 /nfs/dbraw/zinc/35/15/04/553351504.db2.gz QLVLMSUYTBLRDZ-UHFFFAOYSA-N -1 1 509.609 4.658 50 0 KJAAMM Cc1ccc2c(c1)N(C(=O)CSc1[n-]c(-c3ccccc3)nc1S(=O)(=O)c1ccccc1)CCO2 ZINC000012112494 553351463 /nfs/dbraw/zinc/35/14/63/553351463.db2.gz SVFZCFXXFRYEOA-UHFFFAOYSA-N -1 1 505.621 4.736 50 0 KJAAMM COc1ccc(OC)c(NC(=O)CSc2[n-]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112517 553351455 /nfs/dbraw/zinc/35/14/55/553351455.db2.gz SVBJXOZTQJFXFC-UHFFFAOYSA-N -1 1 523.636 4.966 50 0 KJAAMM COC(=O)c1ccccc1NC(=O)CSc1[n-]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112523 553351481 /nfs/dbraw/zinc/35/14/81/553351481.db2.gz IIHFBMIJFXCIOM-UHFFFAOYSA-N -1 1 521.620 4.735 50 0 KJAAMM COc1cc(NC(=O)CSc2[n-]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc(OC)c1 ZINC000012112533 553351468 /nfs/dbraw/zinc/35/14/68/553351468.db2.gz HLHKDESQTPQTEL-UHFFFAOYSA-N -1 1 523.636 4.966 50 0 KJAAMM COc1cccc(CNC(=O)CSc2[n-]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012252253 553355685 /nfs/dbraw/zinc/35/56/85/553355685.db2.gz WMXQBSPOVGPORJ-UHFFFAOYSA-N -1 1 507.637 4.635 50 0 KJAAMM Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc4c(c3)OCO4)[n-]2)cc1 ZINC000012252290 553355607 /nfs/dbraw/zinc/35/56/07/553355607.db2.gz DWMSHCWRADERHE-UHFFFAOYSA-N -1 1 507.593 4.677 50 0 KJAAMM COC(=O)c1ccc(NC(=O)CSc2[n-]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012252341 553355540 /nfs/dbraw/zinc/35/55/40/553355540.db2.gz LHEURVRBGMVYGH-UHFFFAOYSA-N -1 1 521.620 4.735 50 0 KJAAMM COc1ccc(NC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000012252404 553355553 /nfs/dbraw/zinc/35/55/53/553355553.db2.gz CFDPYGOPTRDYDW-UHFFFAOYSA-N -1 1 523.636 4.966 50 0 KJAAMM COc1ccc(OC)c(NC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252612 553355647 /nfs/dbraw/zinc/35/56/47/553355647.db2.gz JOOFPONHTIPCTJ-UHFFFAOYSA-N -1 1 523.636 4.966 50 0 KJAAMM COC(=O)c1ccccc1NC(=O)CSc1[n-]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000012252723 553355565 /nfs/dbraw/zinc/35/55/65/553355565.db2.gz IIDFUVHRPCBBBN-UHFFFAOYSA-N -1 1 521.620 4.735 50 0 KJAAMM COc1cc(NC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1 ZINC000012252870 553355593 /nfs/dbraw/zinc/35/55/93/553355593.db2.gz KAYOREMYXRNVJX-UHFFFAOYSA-N -1 1 523.636 4.966 50 0 KJAAMM COc1cccc(CNC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252909 553355928 /nfs/dbraw/zinc/35/59/28/553355928.db2.gz AUXPZFQRRNYCGR-UHFFFAOYSA-N -1 1 507.637 4.635 50 0 KJAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000012252943 553355920 /nfs/dbraw/zinc/35/59/20/553355920.db2.gz IESNQAPVSLPQES-UHFFFAOYSA-N -1 1 507.593 4.677 50 0 KJAAMM COC(=O)c1ccc(NC(=O)CSc2[n-]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252979 553355911 /nfs/dbraw/zinc/35/59/11/553355911.db2.gz QJWATAMPYKDPSX-UHFFFAOYSA-N -1 1 521.620 4.735 50 0 KJAAMM Cc1c(Br)c(NC(=O)CC([O-])(C(F)(F)F)C(F)(F)F)nn1Cc1ccc(Cl)cc1 ZINC000012372259 553360594 /nfs/dbraw/zinc/36/05/94/553360594.db2.gz JHCRHFSHLKYDFE-UHFFFAOYSA-N -1 1 508.644 4.840 50 0 KJAAMM O=c1[n-]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 ZINC000012376236 553361201 /nfs/dbraw/zinc/36/12/01/553361201.db2.gz PGCNDXDRUMHHEQ-UHFFFAOYSA-N -1 1 502.802 4.566 50 0 KJAAMM CCOC(=O)c1cc2cc([N-]S(=O)(=O)c3ccc(-n4c(=O)c(C(C)C)c(C)n4C)cc3)ccc2s1 ZINC000012410889 553363169 /nfs/dbraw/zinc/36/31/69/553363169.db2.gz XOFFUCHDZKIKQH-UHFFFAOYSA-N -1 1 513.641 4.800 50 0 KJAAMM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1 ZINC000012411089 553363410 /nfs/dbraw/zinc/36/34/10/553363410.db2.gz JSSJSBSAPODETA-UHFFFAOYSA-N -1 1 507.412 4.887 50 0 KJAAMM COc1cc(OC)c(S(=O)(=O)Nc2c(C)cccc2C)cc1S(=O)(=O)[N-]c1c(C)cccc1C ZINC000012462944 553367280 /nfs/dbraw/zinc/36/72/80/553367280.db2.gz XQWWBELYXYUSCM-UHFFFAOYSA-N -1 1 504.630 4.539 50 0 KJAAMM CN(CCCNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 ZINC000012508019 553382394 /nfs/dbraw/zinc/38/23/94/553382394.db2.gz IWOANEKRMVESOF-UHFFFAOYSA-N -1 1 506.455 4.979 50 0 KJAAMM O=C(Nc1ccccc1N1CCOCC1)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000012523941 553383189 /nfs/dbraw/zinc/38/31/89/553383189.db2.gz KJTAGISGBDRHNQ-UHFFFAOYSA-N -1 1 505.518 4.595 50 0 KJAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000012532394 553386509 /nfs/dbraw/zinc/38/65/09/553386509.db2.gz FCDRNGLSEDSARN-DKODJIDWSA-N -1 1 528.646 4.813 50 0 KJAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 ZINC000012532396 553386616 /nfs/dbraw/zinc/38/66/16/553386616.db2.gz FCDRNGLSEDSARN-CBKZDSQWSA-N -1 1 528.646 4.813 50 0 KJAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(C)cc3Br)c2)c1 ZINC000012532664 553386755 /nfs/dbraw/zinc/38/67/55/553386755.db2.gz WIJQHSHPIADWEJ-UHFFFAOYSA-N -1 1 517.401 4.662 50 0 KJAAMM CCCn1nc(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2C)c2ccccc2c1=O ZINC000012540846 553389153 /nfs/dbraw/zinc/38/91/53/553389153.db2.gz LMSBKFGOPUEKEB-UHFFFAOYSA-N -1 1 511.003 4.821 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2N2CCCCC2)cc1 ZINC000012542197 553390231 /nfs/dbraw/zinc/39/02/31/553390231.db2.gz ZIRLVYNVMPNTLJ-UHFFFAOYSA-N -1 1 523.611 4.510 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc4ncsc4c3)ccc2N2CCCC2)cc1 ZINC000012546637 553391553 /nfs/dbraw/zinc/39/15/53/553391553.db2.gz JJPVPBFIJHUFOY-UHFFFAOYSA-N -1 1 508.625 4.958 50 0 KJAAMM O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012546728 553391891 /nfs/dbraw/zinc/39/18/91/553391891.db2.gz IUKKATLBMJAPIW-UHFFFAOYSA-N -1 1 520.438 4.812 50 0 KJAAMM O=C(c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000012563113 553395309 /nfs/dbraw/zinc/39/53/09/553395309.db2.gz MDVBXNOMLPTFAC-QPJJXVBHSA-N -1 1 514.022 4.751 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2N2CCOCC2)cc1 ZINC000012565719 553396820 /nfs/dbraw/zinc/39/68/20/553396820.db2.gz LXRSSSCMFMLXAE-UHFFFAOYSA-N -1 1 523.655 4.882 50 0 KJAAMM CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccccc3C(C)=O)c2)cc1 ZINC000012569368 553397947 /nfs/dbraw/zinc/39/79/47/553397947.db2.gz GFSCEDVQQOMDPO-UHFFFAOYSA-N -1 1 508.596 4.828 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCCC4)ccc2N2CCOCC2)cc1 ZINC000012578108 553398835 /nfs/dbraw/zinc/39/88/35/553398835.db2.gz HOEJNTVFZXGYCC-UHFFFAOYSA-N -1 1 527.668 4.525 50 0 KJAAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)OCC(=O)N3CCC(Cc4ccccc4)CC3)ccc2C)c1 ZINC000012582340 553399279 /nfs/dbraw/zinc/39/92/79/553399279.db2.gz FAMVDPIJCIKOAV-UHFFFAOYSA-N -1 1 520.651 4.742 50 0 KJAAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)ccc2C)c1 ZINC000012616693 553402756 /nfs/dbraw/zinc/40/27/56/553402756.db2.gz FIPNLPRPKJEAJV-UHFFFAOYSA-N -1 1 508.383 4.602 50 0 KJAAMM C[C@@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000012616696 553402968 /nfs/dbraw/zinc/40/29/68/553402968.db2.gz MWFVFAGVCMZVAZ-GFCCVEGCSA-N -1 1 512.346 4.512 50 0 KJAAMM C[C@H](OC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)C(=O)Nc1ncc(Cl)cc1Cl ZINC000012616700 553402962 /nfs/dbraw/zinc/40/29/62/553402962.db2.gz MWFVFAGVCMZVAZ-LBPRGKRZSA-N -1 1 512.346 4.512 50 0 KJAAMM Cc1c(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)c(=O)n(-c2ccccc2)n1C ZINC000012617356 553403010 /nfs/dbraw/zinc/40/30/10/553403010.db2.gz CZEGTEYXWZVCQK-UHFFFAOYSA-N -1 1 512.591 4.691 50 0 KJAAMM Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000012620938 553403541 /nfs/dbraw/zinc/40/35/41/553403541.db2.gz OHYHQFFRADTBQV-UHFFFAOYSA-N -1 1 510.479 4.952 50 0 KJAAMM CCCCc1ccc([N-]S(=O)(=O)c2cc(C(=O)OCC(=O)N(C)Cc3ccccc3)ccc2C)cc1 ZINC000012624442 553404629 /nfs/dbraw/zinc/40/46/29/553404629.db2.gz QFDHHHNBBMEMKK-UHFFFAOYSA-N -1 1 508.640 4.954 50 0 KJAAMM COc1cccc(CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c2)c1OC ZINC000012631047 553405690 /nfs/dbraw/zinc/40/56/90/553405690.db2.gz WFLQHRAXSRCCND-UHFFFAOYSA-N -1 1 519.417 4.539 50 0 KJAAMM CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)cc([O-])c3c2=O)cc1 ZINC000012654751 553410404 /nfs/dbraw/zinc/41/04/04/553410404.db2.gz XCPSYYGVXBFPTC-OAHLLOKOSA-N -1 1 527.526 4.676 50 0 KJAAMM CCN(CC)S(=O)(=O)c1ccc(Nc2ccccc2OC)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012656376 553410647 /nfs/dbraw/zinc/41/06/47/553410647.db2.gz AOOHPAKGVQDQSR-UHFFFAOYSA-N -1 1 503.646 4.579 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NS(=O)(=O)c3c(C)cc(C)cc3C)ccc2N2CCCC2)cc1 ZINC000012657365 553410764 /nfs/dbraw/zinc/41/07/64/553410764.db2.gz FHUPCIVEPCPNHM-UHFFFAOYSA-N -1 1 529.684 4.822 50 0 KJAAMM O=C(Nc1ccccc1I)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012691179 553412989 /nfs/dbraw/zinc/41/29/89/553412989.db2.gz JQYYCZRMXXKNTN-UHFFFAOYSA-N -1 1 512.756 4.998 50 0 KJAAMM O=C(Cc1c[nH]c2ccccc12)Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000013017804 553433185 /nfs/dbraw/zinc/43/31/85/553433185.db2.gz UXXUKLVJFKTCAV-UHFFFAOYSA-N -1 1 525.030 4.640 50 0 KJAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1NC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013063094 553443523 /nfs/dbraw/zinc/44/35/23/553443523.db2.gz JJCNKKJLXTVJIU-UHFFFAOYSA-N -1 1 516.063 4.720 50 0 KJAAMM CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCC(c4ccccc4)=N3)c2)cc1 ZINC000013095584 553445892 /nfs/dbraw/zinc/44/58/92/553445892.db2.gz OJZMVDXXFXHUMF-UHFFFAOYSA-N -1 1 519.623 4.623 50 0 KJAAMM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(COC(=O)C3C[C@H]4CCC[C@@H](C3)C4=O)nc(=O)c12 ZINC000013109903 553448172 /nfs/dbraw/zinc/44/81/72/553448172.db2.gz KPZAUVWJJWZRNG-JWTNVVGKSA-N -1 1 507.612 4.601 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cc3cccc(OC)c3)ccc2N2CCCCC2)cc1 ZINC000013113275 553448608 /nfs/dbraw/zinc/44/86/08/553448608.db2.gz PXHMMUCXAYEHDV-UHFFFAOYSA-N -1 1 509.628 4.676 50 0 KJAAMM COc1ccc(NS(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1 ZINC000013115417 553448934 /nfs/dbraw/zinc/44/89/34/553448934.db2.gz AXMDPRFIMFLHSV-UHFFFAOYSA-N -1 1 500.520 4.624 50 0 KJAAMM COc1ccccc1NC(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000013131534 553451432 /nfs/dbraw/zinc/45/14/32/553451432.db2.gz SIKZNKRFOZVJFY-UHFFFAOYSA-N -1 1 517.007 4.630 50 0 KJAAMM CCN(CC)c1ccc(NC(=O)c2cc(OC)cc(OC)c2)cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000013134730 553452488 /nfs/dbraw/zinc/45/24/88/553452488.db2.gz WXJWINHEKBWETJ-UHFFFAOYSA-N -1 1 513.616 4.612 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2N2CCCCC2)cc1 ZINC000013134756 553452499 /nfs/dbraw/zinc/45/24/99/553452499.db2.gz OATKZPVZYOMYQY-UHFFFAOYSA-N -1 1 525.627 4.756 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc2N2CCCCC2)cc1 ZINC000013138256 553453784 /nfs/dbraw/zinc/45/37/84/553453784.db2.gz QLKBIMUZCLQELS-UHFFFAOYSA-N -1 1 525.627 4.756 50 0 KJAAMM CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Br)cc3)ccc2OC)cc1 ZINC000013138283 553453800 /nfs/dbraw/zinc/45/38/00/553453800.db2.gz OFRSXVFYRFPQDZ-UHFFFAOYSA-N -1 1 519.417 4.838 50 0 KJAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)cc1 ZINC000013146284 553455113 /nfs/dbraw/zinc/45/51/13/553455113.db2.gz DPKMTOHHHOFKJV-UHFFFAOYSA-N -1 1 527.668 4.531 50 0 KJAAMM CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1OC ZINC000013147607 553455450 /nfs/dbraw/zinc/45/54/50/553455450.db2.gz KQJKYQRLGLRQAE-UHFFFAOYSA-N -1 1 525.627 4.756 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc4[nH]cnc4c3)ccc2N2CCCCC2)cc1 ZINC000013148614 553456012 /nfs/dbraw/zinc/45/60/12/553456012.db2.gz WYQSUPKLVPWPMZ-UHFFFAOYSA-N -1 1 505.600 4.615 50 0 KJAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013592611 553477194 /nfs/dbraw/zinc/47/71/94/553477194.db2.gz UAYDXQGAYOBHAF-UHFFFAOYSA-N -1 1 504.533 4.562 50 0 KJAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000014359951 553513815 /nfs/dbraw/zinc/51/38/15/553513815.db2.gz XDFDGWBKBADUHI-QPUVPPAHSA-N -1 1 524.683 4.982 50 0 KJAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2)c1 ZINC000014359953 553513784 /nfs/dbraw/zinc/51/37/84/553513784.db2.gz XDFDGWBKBADUHI-BITABPLHSA-N -1 1 524.683 4.982 50 0 KJAAMM COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000014360048 553513841 /nfs/dbraw/zinc/51/38/41/553513841.db2.gz VCSSGAIWROFGQL-UHFFFAOYSA-N -1 1 522.048 4.550 50 0 KJAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1cc(NC(=S)NC[C@@H]2CCCO2)ccc1N1CCCCC1 ZINC000014360397 553513995 /nfs/dbraw/zinc/51/39/95/553513995.db2.gz YSDYZIJGICCDNW-FQEVSTJZSA-N -1 1 509.097 4.597 50 0 KJAAMM O=S(=O)([N-]c1ccc(Cl)cc1)c1cc(NC(=S)NC[C@H]2CCCO2)ccc1N1CCCCC1 ZINC000014360399 553513978 /nfs/dbraw/zinc/51/39/78/553513978.db2.gz YSDYZIJGICCDNW-HXUWFJFHSA-N -1 1 509.097 4.597 50 0 KJAAMM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)cc2)C1 ZINC000014360834 553514182 /nfs/dbraw/zinc/51/41/82/553514182.db2.gz AJOJCCAVVXMFFI-OKILXGFUSA-N -1 1 510.987 4.826 50 0 KJAAMM CC(C)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1 ZINC000014361362 553514473 /nfs/dbraw/zinc/51/44/73/553514473.db2.gz RCVZHLZPYAZAKL-UHFFFAOYSA-N -1 1 505.706 4.776 50 0 KJAAMM Cc1ccc(N2C(=O)C[C@H](Nc3cccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)c3)C2=O)c(C)c1 ZINC000014361406 553514453 /nfs/dbraw/zinc/51/44/53/553514453.db2.gz GCTRWJUITMYYRN-NRFANRHFSA-N -1 1 517.529 4.867 50 0 KJAAMM COc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)[N-]c3ccccc3)c2)c(OC)c1 ZINC000014535760 1067158102 /nfs/dbraw/zinc/15/81/02/1067158102.db2.gz XMBKGHVVAMJPNV-UHFFFAOYSA-N -1 1 509.628 4.789 50 0 KJAAMM COc1ccc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)[N-]c3ccccc3)c2)cc1OC ZINC000014535976 1067158062 /nfs/dbraw/zinc/15/80/62/1067158062.db2.gz LPWGRYCCOXTYQV-UHFFFAOYSA-N -1 1 509.628 4.789 50 0 KJAAMM COc1cc(CNc2cc(C(=O)NCc3cccnc3)cc(S(=O)(=O)[N-]c3ccccc3)c2)ccc1F ZINC000014538664 1067158130 /nfs/dbraw/zinc/15/81/30/1067158130.db2.gz RMAKXNQQSIRBRV-UHFFFAOYSA-N -1 1 520.586 4.572 50 0 KJAAMM COc1ccc(OC)c(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)[N-]c3ccccc3)c2)c1 ZINC000014540073 553518531 /nfs/dbraw/zinc/51/85/31/553518531.db2.gz NFDKLCUYWLKOJK-UHFFFAOYSA-N -1 1 509.628 4.789 50 0 KJAAMM COc1cc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)[N-]c3ccccc3)c2)cc(OC)c1 ZINC000014541690 553518878 /nfs/dbraw/zinc/51/88/78/553518878.db2.gz CUZAEBCOPBNXRW-UHFFFAOYSA-N -1 1 509.628 4.789 50 0 KJAAMM O=C(NC1CCCC1)c1cc(NCc2ccc3c(c2)OCCO3)cc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014740496 553519373 /nfs/dbraw/zinc/51/93/73/553519373.db2.gz BMVZUGWPFAAPJR-UHFFFAOYSA-N -1 1 507.612 4.543 50 0 KJAAMM O=C(NC1CCCC1)c1cc(NCc2cccc3nccnc23)cc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000014745676 1067159381 /nfs/dbraw/zinc/15/93/81/1067159381.db2.gz IORLEDHNTLHDOJ-UHFFFAOYSA-N -1 1 501.612 4.715 50 0 KJAAMM COc1cc(CNc2cc(C(=O)NC3CCCC3)cc(S(=O)(=O)[N-]c3ccccc3)c2)cc2c1OCO2 ZINC000014749015 1067159352 /nfs/dbraw/zinc/15/93/52/1067159352.db2.gz RRDRMACBWOZEME-UHFFFAOYSA-N -1 1 523.611 4.509 50 0 KJAAMM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc([O-])c(Cl)c2)c(=O)n(-c2ccccc2)n1C ZINC000015015479 553525776 /nfs/dbraw/zinc/52/57/76/553525776.db2.gz RFRHTDXFSYWMHL-UHFFFAOYSA-N -1 1 515.013 4.821 50 0 KJAAMM Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cccc([O-])c2Cl)c(=O)n(-c2ccccc2)n1C ZINC000015015772 553526018 /nfs/dbraw/zinc/52/60/18/553526018.db2.gz DWWSOPDAMNCIAX-UHFFFAOYSA-N -1 1 515.013 4.821 50 0 KJAAMM CCc1nnc([N-]S(=O)(=O)c2ccc(-n3c(=S)[nH]nc3C34CC5CC(CC(C5)C3)C4)cc2)s1 ZINC000015021579 553526684 /nfs/dbraw/zinc/52/66/84/553526684.db2.gz IRIKHPXYFDGJSX-UHFFFAOYSA-N -1 1 502.691 4.612 50 0 KJAAMM C[C@@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(C(=O)N2CCCC[C@H]2C)c1 ZINC000015305983 553531409 /nfs/dbraw/zinc/53/14/09/553531409.db2.gz MBJBVHKOGMJIJU-RTBURBONSA-N -1 1 501.624 4.656 50 0 KJAAMM C[C@@H]1CCCCN1C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cc(C(=O)N2CCCC[C@@H]2C)c1 ZINC000015305988 553531375 /nfs/dbraw/zinc/53/13/75/553531375.db2.gz MBJBVHKOGMJIJU-KDURUIRLSA-N -1 1 501.624 4.656 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCC(=O)c4cc(OC)ccc4OC)nc3c2)cc1 ZINC000015910878 553540860 /nfs/dbraw/zinc/54/08/60/553540860.db2.gz STNZLLMWEQDMMV-UHFFFAOYSA-N -1 1 514.581 4.629 50 0 KJAAMM COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3ccc(SC(F)F)cc3)c2)cc1 ZINC000015911444 553541249 /nfs/dbraw/zinc/54/12/49/553541249.db2.gz XNRGHYJDFLCECK-UHFFFAOYSA-N -1 1 514.597 4.920 50 0 KJAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc21 ZINC000016043536 553553093 /nfs/dbraw/zinc/55/30/93/553553093.db2.gz ZXIDORSBZMUDSO-UHFFFAOYSA-N -1 1 511.003 4.992 50 0 KJAAMM Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)c1 ZINC000016349764 553560915 /nfs/dbraw/zinc/56/09/15/553560915.db2.gz RJJKGBGAYXTBJK-UHFFFAOYSA-N -1 1 521.620 4.849 50 0 KJAAMM Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000016362979 553561369 /nfs/dbraw/zinc/56/13/69/553561369.db2.gz KMKBTBVISVEWDR-UHFFFAOYSA-N -1 1 521.620 4.849 50 0 KJAAMM CCCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OCC ZINC000016732324 553577776 /nfs/dbraw/zinc/57/77/76/553577776.db2.gz XDZTUBPFICBOGE-IPJJNNNSSA-N -1 1 500.901 4.631 50 0 KJAAMM CCCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OCC ZINC000016732330 553577654 /nfs/dbraw/zinc/57/76/54/553577654.db2.gz XDZTUBPFICBOGE-CNNODRBYSA-N -1 1 500.901 4.631 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(F)c(F)c(F)c3F)ccc2N2CCCC2)cc1 ZINC000017466202 553596716 /nfs/dbraw/zinc/59/67/16/553596716.db2.gz ZUPRDWYFZUPMRW-UHFFFAOYSA-N -1 1 523.508 4.905 50 0 KJAAMM O=C(Nc1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1)c1ccc2c(c1)NC(=O)CS2 ZINC000017574730 553598053 /nfs/dbraw/zinc/59/80/53/553598053.db2.gz PWCOSRZUOSVSEO-UHFFFAOYSA-N -1 1 518.414 4.546 50 0 KJAAMM O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1[O-])c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000017576849 553598247 /nfs/dbraw/zinc/59/82/47/553598247.db2.gz QHJHZMGPAXDRGP-UHFFFAOYSA-N -1 1 564.085 4.663 50 0 KJAAMM CCS(=O)(=O)c1ccc([O-])c(NC=C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)c1 ZINC000017949723 1066463844 /nfs/dbraw/zinc/46/38/44/1066463844.db2.gz ZPKMFOYWVKJNJF-ZHZULCJRSA-N -1 1 516.497 4.845 50 0 KJAAMM Cc1ccc(SCc2cc(=O)[n-]c(SCc3nc(N)nc(N4CCCc5ccccc54)n3)n2)cc1 ZINC000018178295 553607492 /nfs/dbraw/zinc/60/74/92/553607492.db2.gz FNRXUDRGKXAQNA-UHFFFAOYSA-N -1 1 503.657 4.514 50 0 KJAAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 ZINC000019951943 553647318 /nfs/dbraw/zinc/64/73/18/553647318.db2.gz CCJQWUIVCZNIPC-UHFFFAOYSA-N -1 1 500.020 4.534 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134600 553592994 /nfs/dbraw/zinc/59/29/94/553592994.db2.gz OWBZUMGMCUJAGB-LOSJGSFVSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134603 553592982 /nfs/dbraw/zinc/59/29/82/553592982.db2.gz OWBZUMGMCUJAGB-JWQCQUIFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134606 553592951 /nfs/dbraw/zinc/59/29/51/553592951.db2.gz OWBZUMGMCUJAGB-DQEYMECFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000020134609 553592977 /nfs/dbraw/zinc/59/29/77/553592977.db2.gz OWBZUMGMCUJAGB-RPBOFIJWSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccccc1NC(=O)Cc1sc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2OC)nc1[O-] ZINC000020134651 553592943 /nfs/dbraw/zinc/59/29/43/553592943.db2.gz CVEIITPZOIKSHL-RDGATRHJSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccccc1NC(=O)Cc1sc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2OC)nc1[O-] ZINC000020134654 553592987 /nfs/dbraw/zinc/59/29/87/553592987.db2.gz CVEIITPZOIKSHL-RCZVLFRGSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccccc1NC(=O)Cc1sc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2OC)nc1[O-] ZINC000020134657 553592867 /nfs/dbraw/zinc/59/28/67/553592867.db2.gz CVEIITPZOIKSHL-DHLKQENFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccccc1NC(=O)Cc1sc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2OC)nc1[O-] ZINC000020134661 553592889 /nfs/dbraw/zinc/59/28/89/553592889.db2.gz CVEIITPZOIKSHL-WIOPSUGQSA-N -1 1 514.607 4.882 50 0 KJAAMM Cc1ccc(-n2c(=O)[n-]c(=O)c3c2NC(c2cccc(Cl)c2)=NC3(C(F)(F)F)C(F)(F)F)cc1 ZINC000020391928 553645053 /nfs/dbraw/zinc/64/50/53/553645053.db2.gz UYABBXNRAIWVHN-UHFFFAOYSA-N -1 1 502.802 4.680 50 0 KJAAMM Cc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000020491125 553664019 /nfs/dbraw/zinc/66/40/19/553664019.db2.gz UYLYIKKUSANBTQ-WIOPSUGQSA-N -1 1 512.591 4.902 50 0 KJAAMM Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000020491127 553663986 /nfs/dbraw/zinc/66/39/86/553663986.db2.gz UYLYIKKUSANBTQ-RCZVLFRGSA-N -1 1 512.591 4.902 50 0 KJAAMM Cc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000020491129 553664305 /nfs/dbraw/zinc/66/43/05/553664305.db2.gz UYLYIKKUSANBTQ-DHLKQENFSA-N -1 1 512.591 4.902 50 0 KJAAMM Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000020491131 553664326 /nfs/dbraw/zinc/66/43/26/553664326.db2.gz UYLYIKKUSANBTQ-RDGATRHJSA-N -1 1 512.591 4.902 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)nc2[O-])cc1 ZINC000020491189 553664368 /nfs/dbraw/zinc/66/43/68/553664368.db2.gz DZCRGIRXTSNKHK-RPBOFIJWSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)nc2[O-])cc1 ZINC000020491191 553664347 /nfs/dbraw/zinc/66/43/47/553664347.db2.gz DZCRGIRXTSNKHK-JWQCQUIFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3)nc2[O-])cc1 ZINC000020491193 553664503 /nfs/dbraw/zinc/66/45/03/553664503.db2.gz DZCRGIRXTSNKHK-DQEYMECFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3)nc2[O-])cc1 ZINC000020491195 553664418 /nfs/dbraw/zinc/66/44/18/553664418.db2.gz DZCRGIRXTSNKHK-LOSJGSFVSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491206 553664442 /nfs/dbraw/zinc/66/44/42/553664442.db2.gz QSFSEVMCKXPRIN-JWQCQUIFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491208 553664315 /nfs/dbraw/zinc/66/43/15/553664315.db2.gz QSFSEVMCKXPRIN-RPBOFIJWSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@H](c3ccccc3)C2)cc1 ZINC000020491210 553664356 /nfs/dbraw/zinc/66/43/56/553664356.db2.gz QSFSEVMCKXPRIN-LOSJGSFVSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@H](c3ccccc3)C2)cc1 ZINC000020491212 553664432 /nfs/dbraw/zinc/66/44/32/553664432.db2.gz QSFSEVMCKXPRIN-DQEYMECFSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491238 553664836 /nfs/dbraw/zinc/66/48/36/553664836.db2.gz UHICXHRWOACHRL-ILBGXUMGSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491240 553664854 /nfs/dbraw/zinc/66/48/54/553664854.db2.gz UHICXHRWOACHRL-NOZRDPDXSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@H](c3ccccc3)C2)cc1 ZINC000020491242 553664867 /nfs/dbraw/zinc/66/48/67/553664867.db2.gz UHICXHRWOACHRL-UKILVPOCSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@H](c3ccccc3)C2)cc1 ZINC000020491244 553664760 /nfs/dbraw/zinc/66/47/60/553664760.db2.gz UHICXHRWOACHRL-ZCYQVOJMSA-N -1 1 514.607 4.882 50 0 KJAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000020622181 553680976 /nfs/dbraw/zinc/68/09/76/553680976.db2.gz UEDOBEROSPLZHQ-UHFFFAOYSA-N -1 1 518.560 4.952 50 0 KJAAMM CCOc1cc2[n-]c(=S)n(CCCN3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OCC ZINC000020644594 553684710 /nfs/dbraw/zinc/68/47/10/553684710.db2.gz GKPYDGDJPALWPT-UHFFFAOYSA-N -1 1 503.068 4.722 50 0 KJAAMM COc1ccc(CNc2ccc(C(=O)N3CCC(C)CC3)cc2S(=O)(=O)[N-]c2cccc(OC)c2)cc1 ZINC000020663463 553686081 /nfs/dbraw/zinc/68/60/81/553686081.db2.gz GOYYVKSAPLQBKO-UHFFFAOYSA-N -1 1 523.655 4.989 50 0 KJAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2N2CCCCC2)cc1 ZINC000020725171 553690033 /nfs/dbraw/zinc/69/00/33/553690033.db2.gz BXEXTBHJGQSCPC-UHFFFAOYSA-N -1 1 532.710 4.744 50 0 KJAAMM CC1(C)[C@@H](N([O-])C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CCN1CCOCC1 ZINC000020792836 553698142 /nfs/dbraw/zinc/69/81/42/553698142.db2.gz HCWOPWAWGYYZER-OAQYLSRUSA-N -1 1 522.433 4.596 50 0 KJAAMM CC1(C)[C@H](N([O-])C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CCN1CCOCC1 ZINC000020792839 553698038 /nfs/dbraw/zinc/69/80/38/553698038.db2.gz HCWOPWAWGYYZER-NRFANRHFSA-N -1 1 522.433 4.596 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903614 553701503 /nfs/dbraw/zinc/70/15/03/553701503.db2.gz SWQAOXWLFPRONQ-XUZZJYLKSA-N -1 1 516.554 4.732 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903616 553701543 /nfs/dbraw/zinc/70/15/43/553701543.db2.gz SWQAOXWLFPRONQ-ZJSXRUAMSA-N -1 1 516.554 4.732 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903619 553701528 /nfs/dbraw/zinc/70/15/28/553701528.db2.gz SWQAOXWLFPRONQ-URXFXBBRSA-N -1 1 516.554 4.732 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903621 553701603 /nfs/dbraw/zinc/70/16/03/553701603.db2.gz SWQAOXWLFPRONQ-QPPBQGQZSA-N -1 1 516.554 4.732 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903866 553703025 /nfs/dbraw/zinc/70/30/25/553703025.db2.gz UNLRRCGMEDARIL-GCJKJVERSA-N -1 1 504.593 4.655 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903869 553702937 /nfs/dbraw/zinc/70/29/37/553702937.db2.gz UNLRRCGMEDARIL-XMSQKQJNSA-N -1 1 504.593 4.655 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3cccs3)C[C@H]2c2ccccc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903871 553702962 /nfs/dbraw/zinc/70/29/62/553702962.db2.gz UNLRRCGMEDARIL-AVRDEDQJSA-N -1 1 504.593 4.655 50 0 KJAAMM O=C(Cc1sc(N2N=C(c3cccs3)C[C@H]2c2ccccc2)nc1[O-])Nc1ccc2c(c1)OCO2 ZINC000020903874 553702900 /nfs/dbraw/zinc/70/29/00/553702900.db2.gz UNLRRCGMEDARIL-PGRDOPGGSA-N -1 1 504.593 4.655 50 0 KJAAMM COc1cccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@@H](c3ccccc3)C2)c1 ZINC000020904092 553703643 /nfs/dbraw/zinc/70/36/43/553703643.db2.gz OLDDENXAEPZDFF-ILBGXUMGSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1cccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@@H](c3ccccc3)C2)c1 ZINC000020904094 553703543 /nfs/dbraw/zinc/70/35/43/553703543.db2.gz OLDDENXAEPZDFF-NOZRDPDXSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1cccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@H](c3ccccc3)C2)c1 ZINC000020904096 553703472 /nfs/dbraw/zinc/70/34/72/553703472.db2.gz OLDDENXAEPZDFF-UKILVPOCSA-N -1 1 514.607 4.882 50 0 KJAAMM COc1cccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@H](c3ccccc3)C2)c1 ZINC000020904098 553703536 /nfs/dbraw/zinc/70/35/36/553703536.db2.gz OLDDENXAEPZDFF-ZCYQVOJMSA-N -1 1 514.607 4.882 50 0 KJAAMM Cc1cc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(F)cc2)CC3)ccc1Br ZINC000021810351 553717272 /nfs/dbraw/zinc/71/72/72/553717272.db2.gz NVRSLLXPZIFQAL-UHFFFAOYSA-N -1 1 517.424 4.681 50 0 KJAAMM Cc1ccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(F)cc2)CC3)c(Br)c1 ZINC000021810358 553717470 /nfs/dbraw/zinc/71/74/70/553717470.db2.gz WLEHBHMXXMZEAU-UHFFFAOYSA-N -1 1 517.424 4.681 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(=S)n(CN3CCN(Cc4ccccc4)CC3)c2c1 ZINC000022029984 553722904 /nfs/dbraw/zinc/72/29/04/553722904.db2.gz GFNIETNOGBZEOO-UHFFFAOYSA-N -1 1 524.668 4.548 50 0 KJAAMM CCc1oc2cc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2c1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000024667138 553791306 /nfs/dbraw/zinc/79/13/06/553791306.db2.gz VSYGXLAJQDAWCZ-UHFFFAOYSA-N -1 1 658.346 4.905 50 0 in-vivo KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(C)c(C)c3)ccc2N2CCCCC2)cc1 ZINC000025396162 553808132 /nfs/dbraw/zinc/80/81/32/553808132.db2.gz KXDFWJZORSPJBG-UHFFFAOYSA-N -1 1 529.684 4.904 50 0 KJAAMM CCOC(=O)c1[n-]c(-c2ccc(-c3[nH]c(C(=O)OCC)c(C)c3C(=O)OCC)o2)c(C(=O)OCC)c1C ZINC000025783419 553813827 /nfs/dbraw/zinc/81/38/27/553813827.db2.gz YBWDRFVINUETQI-UHFFFAOYSA-N -1 1 514.531 4.593 50 0 KJAAMM COc1ccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2cc(Br)ccc2Cl)cc1OC ZINC000027528422 553831658 /nfs/dbraw/zinc/83/16/58/553831658.db2.gz VVIQMZCCMWAHLC-UHFFFAOYSA-N -1 1 514.763 4.881 50 0 KJAAMM CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3NCc3ccccc3)n(C)c(=O)n4C)cc2c1C ZINC000029750001 553853189 /nfs/dbraw/zinc/85/31/89/553853189.db2.gz DGMBQASWUGTDMC-UHFFFAOYSA-N -1 1 548.621 4.521 50 0 KJAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(Br)cc1 ZINC000032111879 553863608 /nfs/dbraw/zinc/86/36/08/553863608.db2.gz MFNGSSSKTIOVSH-UHFFFAOYSA-N -1 1 501.811 4.704 50 0 KJAAMM CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC000032735835 553874221 /nfs/dbraw/zinc/87/42/21/553874221.db2.gz OCQHRSAUXSWFHT-NRFANRHFSA-N -1 1 517.026 4.564 50 0 KJAAMM CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC000032735836 553874195 /nfs/dbraw/zinc/87/41/95/553874195.db2.gz OCQHRSAUXSWFHT-OAQYLSRUSA-N -1 1 517.026 4.564 50 0 KJAAMM O=C(c1ccc2ccccc2c1[O-])N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[nH]2)CC1 ZINC000032738034 553874521 /nfs/dbraw/zinc/87/45/21/553874521.db2.gz LDAWRAXAXNWJPL-UHFFFAOYSA-N -1 1 502.621 4.530 50 0 KJAAMM CCc1c(C)nc2ncnn2c1Sc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000032958514 553881475 /nfs/dbraw/zinc/88/14/75/553881475.db2.gz HHRDWEFLSLDZSG-UHFFFAOYSA-N -1 1 504.435 4.710 50 0 KJAAMM CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(C5CCCCC5)cc4)ccc3n2)CC1 ZINC000032985204 553886027 /nfs/dbraw/zinc/88/60/27/553886027.db2.gz SWSOLYVIJDGUCH-UHFFFAOYSA-N -1 1 508.644 4.533 50 0 KJAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CC[NH+]([C@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985252 553886329 /nfs/dbraw/zinc/88/63/29/553886329.db2.gz JCCFXBLGUMLNNZ-HXUWFJFHSA-N -1 1 510.660 4.599 50 0 KJAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(N3CC[NH+]([C@@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985253 553886219 /nfs/dbraw/zinc/88/62/19/553886219.db2.gz JCCFXBLGUMLNNZ-FQEVSTJZSA-N -1 1 510.660 4.599 50 0 KJAAMM O=C([O-])c1cc(N2CCN(c3ccccc3)CC2)nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc21 ZINC000032985255 553886265 /nfs/dbraw/zinc/88/62/65/553886265.db2.gz CUXSEOYNHSJJHI-UHFFFAOYSA-N -1 1 523.014 4.714 50 0 KJAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CC[NH+]([C@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985264 553886301 /nfs/dbraw/zinc/88/63/01/553886301.db2.gz ZYBGXLBWZNKAHO-LJQANCHMSA-N -1 1 528.650 4.738 50 0 KJAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(N3CC[NH+]([C@@H](C)CC(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000032985265 553886169 /nfs/dbraw/zinc/88/61/69/553886169.db2.gz ZYBGXLBWZNKAHO-IBGZPJMESA-N -1 1 528.650 4.738 50 0 KJAAMM CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Cl)c(Cl)c4)ccc3n2)CC1 ZINC000032985283 553886160 /nfs/dbraw/zinc/88/61/60/553886160.db2.gz MKMVQXADZNIWAL-UHFFFAOYSA-N -1 1 523.442 4.573 50 0 KJAAMM Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CC[NH+]([C@H](C)CC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985292 553886358 /nfs/dbraw/zinc/88/63/58/553886358.db2.gz NVVUFXBIIZTNFR-OAQYLSRUSA-N -1 1 524.687 4.907 50 0 KJAAMM Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CC[NH+]([C@@H](C)CC(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985293 553886234 /nfs/dbraw/zinc/88/62/34/553886234.db2.gz NVVUFXBIIZTNFR-NRFANRHFSA-N -1 1 524.687 4.907 50 0 KJAAMM Cc1cc(S(=O)(=O)[N-]c2cc(C(=O)NCCc3ccccc3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)ccc1F ZINC000033356917 553945496 /nfs/dbraw/zinc/94/54/96/553945496.db2.gz TVDYNKPGYAAUIS-RSXGOPAZSA-N -1 1 600.716 4.693 50 0 KJAAMM O=C(NCCC1=CCCCC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000033357114 553946465 /nfs/dbraw/zinc/94/64/65/553946465.db2.gz DUJHBHPXUIAOFI-RSXGOPAZSA-N -1 1 630.767 4.664 50 0 KJAAMM Cc1ccc(CNC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)cc1 ZINC000033357118 553946785 /nfs/dbraw/zinc/94/67/85/553946785.db2.gz XSOJPOYXFXMFDU-NOZRDPDXSA-N -1 1 586.689 4.650 50 0 KJAAMM O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033357127 553946738 /nfs/dbraw/zinc/94/67/38/553946738.db2.gz RZSFMUOKJFNTQP-GGAORHGYSA-N -1 1 633.126 4.585 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357685 553950013 /nfs/dbraw/zinc/95/00/13/553950013.db2.gz AJCIZVUTOWLZPX-JYFHCDHNSA-N -1 1 558.616 4.610 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357686 553950056 /nfs/dbraw/zinc/95/00/56/553950056.db2.gz AJCIZVUTOWLZPX-ZEQKJWHPSA-N -1 1 558.616 4.610 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357687 553949924 /nfs/dbraw/zinc/94/99/24/553949924.db2.gz AJCIZVUTOWLZPX-OZXSUGGESA-N -1 1 558.616 4.610 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357688 553950386 /nfs/dbraw/zinc/95/03/86/553950386.db2.gz AJCIZVUTOWLZPX-BVAGGSTKSA-N -1 1 558.616 4.610 50 0 KJAAMM CCCCCCc1cc2cc(C3=Nn4c(=O)c5c(C)c(C(=O)OC)sc5nc4SC3)c(=O)oc2cc1[O-] ZINC000033357965 553952551 /nfs/dbraw/zinc/95/25/51/553952551.db2.gz ROBWUQCYLGPGGZ-UHFFFAOYSA-N -1 1 539.635 4.846 50 0 KJAAMM O=C(c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl)N1CCN(C/C=C\c2ccccc2)CC1 ZINC000033370839 1066484761 /nfs/dbraw/zinc/48/47/61/1066484761.db2.gz MDVBXNOMLPTFAC-DAXSKMNVSA-N -1 1 514.022 4.751 50 0 KJAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c2)cc1 ZINC000035113001 554034925 /nfs/dbraw/zinc/03/49/25/554034925.db2.gz IJKPZPNNFXOCHB-UHFFFAOYSA-N -1 1 527.668 4.531 50 0 KJAAMM O=S(=O)([N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccco2)C1)c1ccccc1 ZINC000035683994 554062860 /nfs/dbraw/zinc/06/28/60/554062860.db2.gz FSQVFTNHKFSTHH-DEOSSOPVSA-N -1 1 507.593 4.620 50 0 KJAAMM O=S(=O)([N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccco2)C1)c1ccccc1 ZINC000035683995 554063025 /nfs/dbraw/zinc/06/30/25/554063025.db2.gz FSQVFTNHKFSTHH-XMMPIXPASA-N -1 1 507.593 4.620 50 0 KJAAMM COc1ccc(CC(=O)N2CCN(c3ccc([N-]S(=O)(=O)c4cccc5ccccc54)cc3)CC2)cc1 ZINC000035746544 554070412 /nfs/dbraw/zinc/07/04/12/554070412.db2.gz AHZKDILIKDZERI-UHFFFAOYSA-N -1 1 515.635 4.541 50 0 KJAAMM COc1ccc(CCN2Cc3cc([N-]S(=O)(=O)c4cccc(Cl)c4)ccc3O[C@H](C)C2=O)cc1 ZINC000035887060 554088588 /nfs/dbraw/zinc/08/85/88/554088588.db2.gz GJBBKXMMKGBNFH-QGZVFWFLSA-N -1 1 501.004 4.502 50 0 KJAAMM COc1ccc(CCN2Cc3cc([N-]S(=O)(=O)c4cccc(Cl)c4)ccc3O[C@@H](C)C2=O)cc1 ZINC000035887062 554088484 /nfs/dbraw/zinc/08/84/84/554088484.db2.gz GJBBKXMMKGBNFH-KRWDZBQOSA-N -1 1 501.004 4.502 50 0 KJAAMM CC[C@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN(CCc2ccccc2OC)C1=O ZINC000035887078 554088474 /nfs/dbraw/zinc/08/84/74/554088474.db2.gz WWUUCZKCNBVMEZ-HSZRJFAPSA-N -1 1 515.031 4.892 50 0 KJAAMM CC[C@@H]1Oc2ccc([N-]S(=O)(=O)c3cccc(Cl)c3)cc2CN(CCc2ccccc2OC)C1=O ZINC000035887080 554088422 /nfs/dbraw/zinc/08/84/22/554088422.db2.gz WWUUCZKCNBVMEZ-QHCPKHFHSA-N -1 1 515.031 4.892 50 0 KJAAMM COc1ccccc1CCN1Cc2cc([N-]S(=O)(=O)c3cccc(Cl)c3)ccc2O[C@H](C)C1=O ZINC000035887097 554088862 /nfs/dbraw/zinc/08/88/62/554088862.db2.gz GGVKKSDRQWHOGB-QGZVFWFLSA-N -1 1 501.004 4.502 50 0 KJAAMM COc1ccccc1CCN1Cc2cc([N-]S(=O)(=O)c3cccc(Cl)c3)ccc2O[C@@H](C)C1=O ZINC000035887100 554088780 /nfs/dbraw/zinc/08/87/80/554088780.db2.gz GGVKKSDRQWHOGB-KRWDZBQOSA-N -1 1 501.004 4.502 50 0 KJAAMM CCCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(Cl)cc2)cc1OCC ZINC000035980672 554117612 /nfs/dbraw/zinc/11/76/12/554117612.db2.gz XDZTUBPFICBOGE-DXIQSLLYSA-N -1 1 500.901 4.631 50 0 KJAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)c1 ZINC000038141731 554265230 /nfs/dbraw/zinc/26/52/30/554265230.db2.gz FACDMHIBPCZQKQ-UHFFFAOYSA-N -1 1 565.648 4.916 50 0 KJAAMM Cc1c([N-]S(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C ZINC000038145409 554267323 /nfs/dbraw/zinc/26/73/23/554267323.db2.gz BIUIRGAQFSMOCA-UHFFFAOYSA-N -1 1 577.465 4.704 50 0 KJAAMM CC[C@@H]1CCCCN1C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000044459983 554302225 /nfs/dbraw/zinc/30/22/25/554302225.db2.gz FIHMNKOXSMTDGW-NRRYGQPISA-N -1 1 617.772 4.636 50 0 KJAAMM O=C(NCc1ccccc1Cl)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000058482329 554364592 /nfs/dbraw/zinc/36/45/92/554364592.db2.gz NPVHTCYEWLCYMF-QPPBQGQZSA-N -1 1 647.153 4.627 50 0 KJAAMM O=C(NCc1ccc(Cl)cc1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000058482332 554364462 /nfs/dbraw/zinc/36/44/62/554364462.db2.gz ZKQLNPCDRWEWRW-VWNXMTODSA-N -1 1 647.153 4.627 50 0 KJAAMM Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O ZINC000059515103 554402496 /nfs/dbraw/zinc/40/24/96/554402496.db2.gz SFDHNWJBIZVNSI-UHFFFAOYSA-N -1 1 536.009 4.549 50 0 KJAAMM O=C(NCc1ccc(Cl)cc1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000059515106 554402516 /nfs/dbraw/zinc/40/25/16/554402516.db2.gz ANOZOWBHKSMJEE-GGAORHGYSA-N -1 1 607.107 4.995 50 0 KJAAMM O=C(Nc1ccc(Br)cc1)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1 ZINC000059522328 554403321 /nfs/dbraw/zinc/40/33/21/554403321.db2.gz ZWJQZXXTUNQILB-KRWDZBQOSA-N -1 1 530.263 4.931 50 0 KJAAMM O=C(Nc1ccc(Br)cc1)[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1 ZINC000059522331 554403387 /nfs/dbraw/zinc/40/33/87/554403387.db2.gz ZWJQZXXTUNQILB-QGZVFWFLSA-N -1 1 530.263 4.931 50 0 KJAAMM CCOC(=O)NCc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2Cc2nccc3cc(OC)c(OC)cc32)cc1 ZINC000059617189 554413315 /nfs/dbraw/zinc/41/33/15/554413315.db2.gz XUBSXTGFRLPDBK-UHFFFAOYSA-N -1 1 595.674 4.907 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1I ZINC000059620668 554414248 /nfs/dbraw/zinc/41/42/48/554414248.db2.gz XCQHJDOYBMBBTI-UHFFFAOYSA-N -1 1 572.446 4.518 50 0 KJAAMM COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3)cc2)cc1OC ZINC000059626380 554414541 /nfs/dbraw/zinc/41/45/41/554414541.db2.gz BPJDEOZEIWWFQB-UHFFFAOYSA-N -1 1 595.699 4.890 50 0 KJAAMM COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)cc2)cc1 ZINC000059626702 554415180 /nfs/dbraw/zinc/41/51/80/554415180.db2.gz VNYYFVWXZZFLPK-UHFFFAOYSA-N -1 1 537.619 4.549 50 0 KJAAMM Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)cc1 ZINC000059626873 554415217 /nfs/dbraw/zinc/41/52/17/554415217.db2.gz FVPMGFHBNLCFOJ-UHFFFAOYSA-N -1 1 563.082 4.959 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1I ZINC000059627318 554415893 /nfs/dbraw/zinc/41/58/93/554415893.db2.gz TWJDIBPNNLGSLR-UHFFFAOYSA-N -1 1 572.446 4.518 50 0 KJAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc2)cc1 ZINC000059627361 554415882 /nfs/dbraw/zinc/41/58/82/554415882.db2.gz WRLPEHMGSAEMCC-UHFFFAOYSA-N -1 1 539.610 4.988 50 0 KJAAMM COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1 ZINC000059646546 554417438 /nfs/dbraw/zinc/41/74/38/554417438.db2.gz BJSJCPKIAPHLLP-HNNXBMFYSA-N -1 1 606.044 4.961 50 0 KJAAMM COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)S(C)(=O)=O)cc1 ZINC000059646550 554417479 /nfs/dbraw/zinc/41/74/79/554417479.db2.gz BJSJCPKIAPHLLP-OAHLLOKOSA-N -1 1 606.044 4.961 50 0 KJAAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 ZINC000059646866 554417356 /nfs/dbraw/zinc/41/73/56/554417356.db2.gz AWKMIWUKRCGSIR-UHFFFAOYSA-N -1 1 586.917 4.616 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1Br ZINC000059651313 554418245 /nfs/dbraw/zinc/41/82/45/554418245.db2.gz PYFHLDCKLHIUON-UHFFFAOYSA-N -1 1 525.446 4.676 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000059651325 554418281 /nfs/dbraw/zinc/41/82/81/554418281.db2.gz OLPIZELZQCKCQW-UHFFFAOYSA-N -1 1 520.938 4.969 50 0 KJAAMM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1cccc(C(F)(F)F)c1 ZINC000059652280 554419598 /nfs/dbraw/zinc/41/95/98/554419598.db2.gz GIFSHECNFYYMGG-UHFFFAOYSA-N -1 1 561.991 4.564 50 0 KJAAMM COc1cc2ccnc(Cc3cc(OC)c(OC)cc3[N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)c2cc1OC ZINC000059729413 554426838 /nfs/dbraw/zinc/42/68/38/554426838.db2.gz NVADGRIJZIJNMS-UHFFFAOYSA-N -1 1 577.659 4.788 50 0 KJAAMM COc1ccc(C2=NN(C(=O)CSc3nc(C(F)(F)F)cc(=O)[n-]3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1 ZINC000060321459 554505509 /nfs/dbraw/zinc/50/55/09/554505509.db2.gz HOUNTFRJTGOIAK-SFHVURJKSA-N -1 1 548.543 4.697 50 0 KJAAMM COc1ccc(C2=NN(C(=O)CSc3nc(C(F)(F)F)cc(=O)[n-]3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1 ZINC000060321463 554505549 /nfs/dbraw/zinc/50/55/49/554505549.db2.gz HOUNTFRJTGOIAK-GOSISDBHSA-N -1 1 548.543 4.697 50 0 KJAAMM COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C(F)(F)F)cc(=O)[n-]2)cc1OC ZINC000060321465 554505499 /nfs/dbraw/zinc/50/54/99/554505499.db2.gz CNCSRWXYPNOXSY-AWEZNQCLSA-N -1 1 524.546 4.750 50 0 KJAAMM COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(C(F)(F)F)cc(=O)[n-]2)cc1OC ZINC000060321468 554505488 /nfs/dbraw/zinc/50/54/88/554505488.db2.gz CNCSRWXYPNOXSY-CQSZACIVSA-N -1 1 524.546 4.750 50 0 KJAAMM CCN(CC)c1ccc([N-]S(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c(C)c1 ZINC000063437304 554508974 /nfs/dbraw/zinc/50/89/74/554508974.db2.gz UHSMSIOUYXHVGA-UHFFFAOYSA-N -1 1 506.466 4.704 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2ccc3oc(-c4nc(-c5ccc6c(c5)OCO6)no4)c(C)c3c2)cc1 ZINC000064775173 554515474 /nfs/dbraw/zinc/51/54/74/554515474.db2.gz AEGXCQYXIYQOBJ-UHFFFAOYSA-N -1 1 505.508 4.996 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)ccc2N2CCOCC2)cc1 ZINC000066138745 554529052 /nfs/dbraw/zinc/52/90/52/554529052.db2.gz QSWXZLGEMIQQIT-UHFFFAOYSA-N -1 1 537.972 4.517 50 0 KJAAMM COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)[O-])N(C)C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1C ZINC000071788134 553637759 /nfs/dbraw/zinc/63/77/59/553637759.db2.gz LNVHMIGZISCVKC-MHZLTWQESA-N -1 1 622.744 4.537 50 0 KJAAMM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1 ZINC000084688361 553677904 /nfs/dbraw/zinc/67/79/04/553677904.db2.gz PXTVRLCNEFFXFB-UHFFFAOYSA-N -1 1 529.987 4.867 50 0 KJAAMM CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)c(Cl)c3)[n-]c2=O)cc1 ZINC000085689237 553686407 /nfs/dbraw/zinc/68/64/07/553686407.db2.gz PVXWDYVUTIOSNR-UHFFFAOYSA-N -1 1 510.012 4.881 50 0 KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2cc(OC)c(OC(C)=O)c(OC)c2)cc1 ZINC000085875933 553688478 /nfs/dbraw/zinc/68/84/78/553688478.db2.gz YKVMYRXASNYIPJ-SFHVURJKSA-N -1 1 532.501 4.558 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2cc(OC)c(OC(C)=O)c(OC)c2)cc1 ZINC000085875936 553688392 /nfs/dbraw/zinc/68/83/92/553688392.db2.gz YKVMYRXASNYIPJ-GOSISDBHSA-N -1 1 532.501 4.558 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(OC)c(OC)c2OC)cc1 ZINC000085876944 553689028 /nfs/dbraw/zinc/68/90/28/553689028.db2.gz GGFMXSAIZQIOFQ-KRWDZBQOSA-N -1 1 504.491 4.641 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(OC)c(OC)c2OC)cc1 ZINC000085876950 553688837 /nfs/dbraw/zinc/68/88/37/553688837.db2.gz GGFMXSAIZQIOFQ-QGZVFWFLSA-N -1 1 504.491 4.641 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000085877319 553689365 /nfs/dbraw/zinc/68/93/65/553689365.db2.gz JFVVQUNXJXHPDR-KRWDZBQOSA-N -1 1 504.491 4.641 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000085877327 553689294 /nfs/dbraw/zinc/68/92/94/553689294.db2.gz JFVVQUNXJXHPDR-QGZVFWFLSA-N -1 1 504.491 4.641 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2coc3ccc(OC)cc3c2=O)cc1 ZINC000085878430 553689668 /nfs/dbraw/zinc/68/96/68/553689668.db2.gz GLZKITASFGBKCS-KRWDZBQOSA-N -1 1 512.470 4.730 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2coc3ccc(OC)cc3c2=O)cc1 ZINC000085878434 553689693 /nfs/dbraw/zinc/68/96/93/553689693.db2.gz GLZKITASFGBKCS-QGZVFWFLSA-N -1 1 512.470 4.730 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2cc(OC)c(OC)cc2OC)cc1 ZINC000085879160 553689761 /nfs/dbraw/zinc/68/97/61/553689761.db2.gz AKYLNLHWZLXLBU-KRWDZBQOSA-N -1 1 504.491 4.641 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2cc(OC)c(OC)cc2OC)cc1 ZINC000085879165 553689791 /nfs/dbraw/zinc/68/97/91/553689791.db2.gz AKYLNLHWZLXLBU-QGZVFWFLSA-N -1 1 504.491 4.641 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2cc3cccc4c3n(c2=O)CCC4)cc1 ZINC000085880066 553690061 /nfs/dbraw/zinc/69/00/61/553690061.db2.gz PKJIIZKXQLRTBA-FQEVSTJZSA-N -1 1 521.525 4.876 50 0 biogenic KJAAMM COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3cc5cccc6c5n(c3=O)CCC6)CC(=O)O4)c2=O)cc1 ZINC000085880066 553690058 /nfs/dbraw/zinc/69/00/58/553690058.db2.gz PKJIIZKXQLRTBA-FQEVSTJZSA-N -1 1 521.525 4.876 50 0 biogenic KJAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2cc3cccc4c3n(c2=O)CCC4)cc1 ZINC000085880071 553690007 /nfs/dbraw/zinc/69/00/07/553690007.db2.gz PKJIIZKXQLRTBA-HXUWFJFHSA-N -1 1 521.525 4.876 50 0 biogenic KJAAMM COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3cc5cccc6c5n(c3=O)CCC6)CC(=O)O4)c2=O)cc1 ZINC000085880071 553690004 /nfs/dbraw/zinc/69/00/04/553690004.db2.gz PKJIIZKXQLRTBA-HXUWFJFHSA-N -1 1 521.525 4.876 50 0 biogenic KJAAMM CN(C)[C@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1cccs1 ZINC000095948485 553716123 /nfs/dbraw/zinc/71/61/23/553716123.db2.gz OYEIXGQQHGMEFA-CQSZACIVSA-N -1 1 504.486 4.950 50 0 KJAAMM Cc1c(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000096562274 553755539 /nfs/dbraw/zinc/75/55/39/553755539.db2.gz UVOGASIERSIPQE-UHFFFAOYSA-N -1 1 512.591 4.691 50 0 KJAAMM COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000097953973 553820457 /nfs/dbraw/zinc/82/04/57/553820457.db2.gz AOSMQUGFTDUVIK-XJUOHMSHSA-N -1 1 543.359 4.760 50 0 KJAAMM CCCc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c([N-]S(=O)(=O)c4ccccc4)c3)nn12 ZINC000097956700 553840793 /nfs/dbraw/zinc/84/07/93/553840793.db2.gz OFEGRMOUMMRXBL-UHFFFAOYSA-N -1 1 528.638 4.534 50 0 KJAAMM COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1 ZINC000097980120 553985640 /nfs/dbraw/zinc/98/56/40/553985640.db2.gz QVWSXBBKBXDKAH-CAOOACKPSA-N -1 1 549.649 4.925 50 0 KJAAMM CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)cc1 ZINC000097981279 553992564 /nfs/dbraw/zinc/99/25/64/553992564.db2.gz ZDEFEOOIAQBEBD-UHFFFAOYSA-N -1 1 525.446 4.758 50 0 KJAAMM CCOc1ccc(NS(=O)(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2C)cc1Br ZINC000097981281 553992555 /nfs/dbraw/zinc/99/25/55/553992555.db2.gz UNDVXHCTHZPKOK-UHFFFAOYSA-N -1 1 525.446 4.758 50 0 KJAAMM Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000097981293 553992965 /nfs/dbraw/zinc/99/29/65/553992965.db2.gz BSVBNPLEZPHBTM-UHFFFAOYSA-N -1 1 553.131 4.817 50 0 KJAAMM CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)nc1C ZINC000097982307 554000885 /nfs/dbraw/zinc/00/08/85/554000885.db2.gz HZGJNHQRADTZJM-UHFFFAOYSA-N -1 1 593.683 4.819 50 0 KJAAMM CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc1C ZINC000097982308 554000904 /nfs/dbraw/zinc/00/09/04/554000904.db2.gz JGRMOVIISGLIEB-UHFFFAOYSA-N -1 1 651.719 4.590 50 0 KJAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)C3CC3)c2)cc1Br ZINC000097982365 554001557 /nfs/dbraw/zinc/00/15/57/554001557.db2.gz QZUXFJOSMTZHEK-UHFFFAOYSA-N -1 1 532.869 4.525 50 0 KJAAMM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000097982382 554002000 /nfs/dbraw/zinc/00/20/00/554002000.db2.gz UIOUNAFRZSYONU-ZDUSSCGKSA-N -1 1 528.455 4.968 50 0 KJAAMM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000097982383 554001981 /nfs/dbraw/zinc/00/19/81/554001981.db2.gz UIOUNAFRZSYONU-CYBMUJFWSA-N -1 1 528.455 4.968 50 0 KJAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ncc(Cl)cc3Cl)cc2)c1 ZINC000097982497 554002836 /nfs/dbraw/zinc/00/28/36/554002836.db2.gz VVONLRZBMKJRPL-HNNXBMFYSA-N -1 1 522.410 4.990 50 0 KJAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)O[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)cc2)c1 ZINC000097982498 554002814 /nfs/dbraw/zinc/00/28/14/554002814.db2.gz VVONLRZBMKJRPL-OAHLLOKOSA-N -1 1 522.410 4.990 50 0 KJAAMM O=C(OCc1nnc(-c2cccs2)o1)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000097982518 554003091 /nfs/dbraw/zinc/00/30/91/554003091.db2.gz ZQUURIAVMOZDJO-UHFFFAOYSA-N -1 1 520.386 4.718 50 0 KJAAMM O=C(OCc1nnc(-c2cccs2)o1)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000097982521 554003141 /nfs/dbraw/zinc/00/31/41/554003141.db2.gz IIOZHNRCNRQUTN-UHFFFAOYSA-N -1 1 520.386 4.718 50 0 KJAAMM Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cs1 ZINC000097982532 554003399 /nfs/dbraw/zinc/00/33/99/554003399.db2.gz QDOHDMSHSWLEGJ-UHFFFAOYSA-N -1 1 593.683 4.952 50 0 KJAAMM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(Br)cc3)cc2)c1C ZINC000097982727 554005193 /nfs/dbraw/zinc/00/51/93/554005193.db2.gz DXYWSXZJYYZOEL-UHFFFAOYSA-N -1 1 605.492 4.908 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)ccc1C ZINC000097982891 554006082 /nfs/dbraw/zinc/00/60/82/554006082.db2.gz DAVCZUGBMJCIAY-UHFFFAOYSA-N -1 1 569.636 4.997 50 0 KJAAMM CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccccc2[N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000097982933 554006632 /nfs/dbraw/zinc/00/66/32/554006632.db2.gz FMDYXVITAMTYAG-UHFFFAOYSA-N -1 1 559.710 4.704 50 0 KJAAMM CN(C)P(=NC(=S)Nc1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)(c1ccncc1)N(C)C ZINC000097984042 554013439 /nfs/dbraw/zinc/01/34/39/554013439.db2.gz WSIWDVAZCZGBGQ-UHFFFAOYSA-N -1 1 537.051 4.713 50 0 KJAAMM CN(C)P(=NC(=S)Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)(c1ccncc1)N(C)C ZINC000097984111 554014332 /nfs/dbraw/zinc/01/43/32/554014332.db2.gz JNAIZBHFSUAACW-UHFFFAOYSA-N -1 1 537.051 4.713 50 0 KJAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C3CCCCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000097986370 554023354 /nfs/dbraw/zinc/02/33/54/554023354.db2.gz BNZMCCWRYADLKI-NOZRDPDXSA-N -1 1 617.772 4.636 50 0 KJAAMM COc1ccc(CCNC(=O)CSc2nnc([N-]C(=O)c3c(C)onc3-c3ccccc3Cl)s2)cc1OC ZINC000097987880 554027848 /nfs/dbraw/zinc/02/78/48/554027848.db2.gz AKXJWKLHJBQNGJ-UHFFFAOYSA-N -1 1 574.084 4.875 50 0 KJAAMM O=C(Nc1ccc(I)cc1)c1cccc(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000097990138 554028519 /nfs/dbraw/zinc/02/85/19/554028519.db2.gz HXFPKCAXHSYMFZ-UHFFFAOYSA-N -1 1 604.207 4.949 50 0 KJAAMM O=C([O-])c1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2Br)cc1 ZINC000097994462 554031867 /nfs/dbraw/zinc/03/18/67/554031867.db2.gz FFUMBLPEPQMOCM-UHFFFAOYSA-N -1 1 554.216 4.963 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(c4nc5c(s4)c(C)ccc5C)CC3)c2)cc1 ZINC000097994491 554032082 /nfs/dbraw/zinc/03/20/82/554032082.db2.gz IENMJNNBPPEJTP-UHFFFAOYSA-N -1 1 536.679 4.685 50 0 KJAAMM COc1ccc2[nH]c(SCC(=O)Nc3cc(NC(=O)CSc4nc5ccc(OC)cc5[nH]4)cc(C(=O)[O-])c3)nc2c1 ZINC000097994893 554033006 /nfs/dbraw/zinc/03/30/06/554033006.db2.gz YSWUERTYFXXAFJ-UHFFFAOYSA-N -1 1 592.659 4.616 50 0 KJAAMM CC(C)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[n-]2)cc1 ZINC000097999345 554042388 /nfs/dbraw/zinc/04/23/88/554042388.db2.gz NPJUVVWSLCRWOZ-UHFFFAOYSA-N -1 1 522.446 4.632 50 0 KJAAMM CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Br)[n-]c2=O)cc1 ZINC000097999346 554042298 /nfs/dbraw/zinc/04/22/98/554042298.db2.gz IZEWHHILXPZPHW-UHFFFAOYSA-N -1 1 536.473 4.806 50 0 KJAAMM COc1cc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[n-]2)cc1Cl ZINC000097999348 554042373 /nfs/dbraw/zinc/04/23/73/554042373.db2.gz LONHSKJRAYHDKJ-UHFFFAOYSA-N -1 1 552.074 4.714 50 0 KJAAMM O=c1[n-]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1Cl)N2 ZINC000098042951 554123602 /nfs/dbraw/zinc/12/36/02/554123602.db2.gz URIWXBJRLZUCBG-UHFFFAOYSA-N -1 1 527.208 4.677 50 0 KJAAMM COc1cc(C)c(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2Cc2nccc3cc(OC)c(OC)cc32)cc1OC ZINC000098043058 554124092 /nfs/dbraw/zinc/12/40/92/554124092.db2.gz JXRGYBPLIMBWND-UHFFFAOYSA-N -1 1 568.648 4.986 50 0 KJAAMM O=C(CCCn1c(=O)c2cc(Br)ccc2[n-]c1=S)NCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000098049458 554166409 /nfs/dbraw/zinc/16/64/09/554166409.db2.gz YEGZSJGQSSSHLC-UHFFFAOYSA-N -1 1 578.964 4.584 50 0 KJAAMM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000098049699 554168252 /nfs/dbraw/zinc/16/82/52/554168252.db2.gz WWVBZJUBCYEMJK-CTNGQTDRSA-N -1 1 606.651 4.812 50 0 KJAAMM CN1CCN(C(=O)c2ccc(NCc3ccc(F)cc3)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000098049703 554168213 /nfs/dbraw/zinc/16/82/13/554168213.db2.gz VUXGWZGFVNFJDW-UHFFFAOYSA-N -1 1 550.578 4.645 50 0 KJAAMM COCCNC(=O)c1ccc(NCc2ccccc2OC)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000098049706 554168195 /nfs/dbraw/zinc/16/81/95/554168195.db2.gz HNKOKLSEHFJGKA-UHFFFAOYSA-N -1 1 537.560 4.503 50 0 KJAAMM CCOC(=O)N1CCN(C(=O)c2ccc(NCc3ccccc3Cl)c(S(=O)(=O)[N-]c3cccc(OC)c3)c2)CC1 ZINC000098049711 554168587 /nfs/dbraw/zinc/16/85/87/554168587.db2.gz NFQUPPISPHYMHS-UHFFFAOYSA-N -1 1 587.098 4.676 50 0 KJAAMM COc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2NCCc2ccc(OC)c(OC)c2)c1 ZINC000098049716 554168571 /nfs/dbraw/zinc/16/85/71/554168571.db2.gz QJXWUQPNBDEMDK-UHFFFAOYSA-N -1 1 553.681 4.794 50 0 biogenic KJAAMM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2NCCc2ccc(Cl)cc2)cc1 ZINC000098049717 554168521 /nfs/dbraw/zinc/16/85/21/554168521.db2.gz NCQPKEMNJYJJBN-UHFFFAOYSA-N -1 1 557.116 4.582 50 0 KJAAMM O=C(NCCCN1CCCC1=O)c1ccc(NCc2ccc(F)cc2)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000098049720 554168516 /nfs/dbraw/zinc/16/85/16/554168516.db2.gz HLENJSSPFBLSDB-UHFFFAOYSA-N -1 1 592.615 5.000 50 0 KJAAMM CC(=O)N1CCN(C(=O)c2ccc(NCc3ccc(F)cc3)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000098049723 554168497 /nfs/dbraw/zinc/16/84/97/554168497.db2.gz KBPYIQAOGMXISP-UHFFFAOYSA-N -1 1 578.588 4.562 50 0 KJAAMM COc1ccccc1CNc1ccc(C(=O)N2CCN(C)CC2)cc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000098049734 554168579 /nfs/dbraw/zinc/16/85/79/554168579.db2.gz WBRJUODQNQTGDC-UHFFFAOYSA-N -1 1 562.614 4.515 50 0 KJAAMM O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCCCC1 ZINC000098049748 554168758 /nfs/dbraw/zinc/16/87/58/554168758.db2.gz ULSCBSASZJYCEH-GGAORHGYSA-N -1 1 581.138 4.942 50 0 KJAAMM CC[C@H]1CCCCN1C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000098049769 554168740 /nfs/dbraw/zinc/16/87/40/554168740.db2.gz FKBYGNLKXWIHTL-KRWDZBQOSA-N -1 1 532.460 4.520 50 0 KJAAMM CC[C@H]1CCCCN1C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000098049769 554168737 /nfs/dbraw/zinc/16/87/37/554168737.db2.gz FKBYGNLKXWIHTL-KRWDZBQOSA-N -1 1 532.460 4.520 50 0 KJAAMM COc1cc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2cc(Br)ccc2Cl)cc(OC)c1OC ZINC000098050200 554172896 /nfs/dbraw/zinc/17/28/96/554172896.db2.gz DLOXTOUGENVZHX-UHFFFAOYSA-N -1 1 544.789 4.889 50 0 KJAAMM COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)c(Br)c1[O-] ZINC000100275598 554272248 /nfs/dbraw/zinc/27/22/48/554272248.db2.gz WIIOUHLLDZPIRD-RIYZIHGNSA-N -1 1 556.232 4.909 50 0 KJAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cccc(C(C)=O)c2)c1 ZINC000101031009 554565146 /nfs/dbraw/zinc/56/51/46/554565146.db2.gz DRRJGBIQJDGMJQ-UHFFFAOYSA-N -1 1 522.604 4.847 50 0 KJAAMM COc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)c(C(=O)[O-])c1OC ZINC000101081199 554578935 /nfs/dbraw/zinc/57/89/35/554578935.db2.gz AOSMQUGFTDUVIK-XPNTWCBSSA-N -1 1 543.359 4.760 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289697 554707111 /nfs/dbraw/zinc/70/71/11/554707111.db2.gz RAVACVCDHUXJIC-AHWVRZQESA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289699 554707221 /nfs/dbraw/zinc/70/72/21/554707221.db2.gz RAVACVCDHUXJIC-RSXGOPAZSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289703 554707265 /nfs/dbraw/zinc/70/72/65/554707265.db2.gz RAVACVCDHUXJIC-AZGAKELHSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccccc4OC)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289709 554707227 /nfs/dbraw/zinc/70/72/27/554707227.db2.gz RAVACVCDHUXJIC-AOYPEHQESA-N -1 1 544.633 4.890 50 0 KJAAMM Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N3CCN(c4ccccc4)CC3)[n-]2)cc1 ZINC000101291210 554708594 /nfs/dbraw/zinc/70/85/94/554708594.db2.gz FUOFTYKKPPORHS-UHFFFAOYSA-N -1 1 532.691 4.659 50 0 KJAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2SCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000101291357 554708698 /nfs/dbraw/zinc/70/86/98/554708698.db2.gz QPPHYUQPHMQZMZ-UHFFFAOYSA-N -1 1 532.691 4.659 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc(OC)c(OC)c4)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000101294781 554711566 /nfs/dbraw/zinc/71/15/66/554711566.db2.gz QQMVTUHMRJYXKH-ZEQKJWHPSA-N -1 1 544.633 4.890 50 0 KJAAMM CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)ccc1OCc1cc(=O)n2nc(CC)sc2n1 ZINC000101498275 554787334 /nfs/dbraw/zinc/78/73/34/554787334.db2.gz HHPPJTZDBAPOAZ-UHFFFAOYSA-N -1 1 535.651 4.535 50 0 KJAAMM CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CC[C@@H](C)C4)ccc1OCc1cc(=O)n2nc(CC)sc2n1 ZINC000101498277 554787329 /nfs/dbraw/zinc/78/73/29/554787329.db2.gz OOFDDJZJRBQCMI-CQSZACIVSA-N -1 1 549.678 4.781 50 0 KJAAMM CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CC[C@H](C)C4)ccc1OCc1cc(=O)n2nc(CC)sc2n1 ZINC000101498280 554787281 /nfs/dbraw/zinc/78/72/81/554787281.db2.gz OOFDDJZJRBQCMI-AWEZNQCLSA-N -1 1 549.678 4.781 50 0 KJAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2S(=O)(=O)CC(=O)Nc2cc(Cl)ccc2C)cc1 ZINC000101568234 554797671 /nfs/dbraw/zinc/79/76/71/554797671.db2.gz JWRZEDHWGMBZBO-UHFFFAOYSA-N -1 1 544.054 4.592 50 0 KJAAMM COc1ccccc1NC(=O)c1[n-]cnc1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 ZINC000101622539 554809995 /nfs/dbraw/zinc/80/99/95/554809995.db2.gz OJPXMALJCJTNOC-UHFFFAOYSA-N -1 1 519.355 4.916 50 0 KJAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)ccc2N2CCCCC2)cc1 ZINC000101688393 554830212 /nfs/dbraw/zinc/83/02/12/554830212.db2.gz MUHAKJPRQUAJDB-UHFFFAOYSA-N -1 1 596.197 4.992 50 0 KJAAMM COc1ccc(CNc2cc(C(=O)NCCCn3ccnc3)cc(S(=O)(=O)[N-]c3ccccc3)c2)c(C)c1C ZINC000101729325 554833221 /nfs/dbraw/zinc/83/32/21/554833221.db2.gz ZHNMHGCRGWPVQI-UHFFFAOYSA-N -1 1 547.681 4.742 50 0 KJAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2S(=O)(=O)CC(=O)Nc2cccc(Cl)c2C)cc1 ZINC000101793608 554839283 /nfs/dbraw/zinc/83/92/83/554839283.db2.gz FBNHUZWGMAKQSY-UHFFFAOYSA-N -1 1 544.054 4.592 50 0 KJAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2S(=O)(=O)CC(=O)Nc2ccc(C)cc2Cl)cc1 ZINC000101793620 554839190 /nfs/dbraw/zinc/83/91/90/554839190.db2.gz JKMXYOPUWGZYCK-UHFFFAOYSA-N -1 1 544.054 4.592 50 0 KJAAMM CC(C)C[C@@H](C)[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000101813849 554840024 /nfs/dbraw/zinc/84/00/24/554840024.db2.gz VWMANVOHXQWAKD-QGZVFWFLSA-N -1 1 532.613 4.569 50 0 KJAAMM CC(C)C[C@H](C)[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 ZINC000101813854 554839997 /nfs/dbraw/zinc/83/99/97/554839997.db2.gz VWMANVOHXQWAKD-KRWDZBQOSA-N -1 1 532.613 4.569 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@H](c3ccccc3)C2)cc1 ZINC000101958504 554853315 /nfs/dbraw/zinc/85/33/15/554853315.db2.gz NIPUPSVMESGDDN-DHLKQENFSA-N -1 1 528.590 4.602 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000101958507 554853341 /nfs/dbraw/zinc/85/33/41/554853341.db2.gz NIPUPSVMESGDDN-RDGATRHJSA-N -1 1 528.590 4.602 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@H](c3ccccc3)C2)cc1 ZINC000101958511 554853325 /nfs/dbraw/zinc/85/33/25/554853325.db2.gz NIPUPSVMESGDDN-WIOPSUGQSA-N -1 1 528.590 4.602 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@@H](c3ccccc3)C2)cc1 ZINC000101958514 554853297 /nfs/dbraw/zinc/85/32/97/554853297.db2.gz NIPUPSVMESGDDN-RCZVLFRGSA-N -1 1 528.590 4.602 50 0 KJAAMM CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C)cc([O-])c3c2=O)o1 ZINC000101968452 554854196 /nfs/dbraw/zinc/85/41/96/554854196.db2.gz RALIBZKDNYJADN-VWLOTQADSA-N -1 1 549.532 4.792 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101969904 554856279 /nfs/dbraw/zinc/85/62/79/554856279.db2.gz ADAUXGJMQUAZOM-UIOOFZCWSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101969908 554856167 /nfs/dbraw/zinc/85/61/67/554856167.db2.gz ADAUXGJMQUAZOM-FTJBHMTQSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101969913 554856287 /nfs/dbraw/zinc/85/62/87/554856287.db2.gz ADAUXGJMQUAZOM-IZZNHLLZSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101969916 554856118 /nfs/dbraw/zinc/85/61/18/554856118.db2.gz ADAUXGJMQUAZOM-CLJLJLNGSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969952 554856270 /nfs/dbraw/zinc/85/62/70/554856270.db2.gz PCHVGGCUFZVCPM-UIOOFZCWSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969955 554856131 /nfs/dbraw/zinc/85/61/31/554856131.db2.gz PCHVGGCUFZVCPM-FTJBHMTQSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969958 554856213 /nfs/dbraw/zinc/85/62/13/554856213.db2.gz PCHVGGCUFZVCPM-IZZNHLLZSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4cccc(OC)c4)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969961 554856193 /nfs/dbraw/zinc/85/61/93/554856193.db2.gz PCHVGGCUFZVCPM-CLJLJLNGSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000101972673 554861038 /nfs/dbraw/zinc/86/10/38/554861038.db2.gz QODICRJGZKULRM-OZXSUGGESA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000101972678 554861077 /nfs/dbraw/zinc/86/10/77/554861077.db2.gz QODICRJGZKULRM-BVAGGSTKSA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000101972682 554860947 /nfs/dbraw/zinc/86/09/47/554860947.db2.gz QODICRJGZKULRM-JYFHCDHNSA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc4c(c3)OCO4)s2)cc1 ZINC000101972686 554861053 /nfs/dbraw/zinc/86/10/53/554861053.db2.gz QODICRJGZKULRM-ZEQKJWHPSA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101973426 554862321 /nfs/dbraw/zinc/86/23/21/554862321.db2.gz CDWNFIVQTQSKCR-OZXSUGGESA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101973432 554862333 /nfs/dbraw/zinc/86/23/33/554862333.db2.gz CDWNFIVQTQSKCR-BVAGGSTKSA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101973434 554862294 /nfs/dbraw/zinc/86/22/94/554862294.db2.gz CDWNFIVQTQSKCR-JYFHCDHNSA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc(C2=NN(c3nc([O-])c(CC(=O)Nc4ccc5c(c4)OCO5)s3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101973440 554862371 /nfs/dbraw/zinc/86/23/71/554862371.db2.gz CDWNFIVQTQSKCR-ZEQKJWHPSA-N -1 1 542.617 4.910 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101973542 554862568 /nfs/dbraw/zinc/86/25/68/554862568.db2.gz CRFDREDRGWFGKX-UIOOFZCWSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4cccc(OC)c4)C[C@@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101973545 554862637 /nfs/dbraw/zinc/86/26/37/554862637.db2.gz CRFDREDRGWFGKX-FTJBHMTQSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101973549 554862689 /nfs/dbraw/zinc/86/26/89/554862689.db2.gz CRFDREDRGWFGKX-IZZNHLLZSA-N -1 1 544.633 4.890 50 0 KJAAMM COc1ccc(NC(=O)Cc2sc(N3N=C(c4cccc(OC)c4)C[C@@H]3c3ccc(OC)cc3)nc2[O-])cc1 ZINC000101973554 554862698 /nfs/dbraw/zinc/86/26/98/554862698.db2.gz CRFDREDRGWFGKX-CLJLJLNGSA-N -1 1 544.633 4.890 50 0 KJAAMM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc([O-])c(Br)cc2Br)N3)C1 ZINC000102092870 554878473 /nfs/dbraw/zinc/87/84/73/554878473.db2.gz YBIJAKNXLUVBDO-HNNXBMFYSA-N -1 1 531.226 4.922 50 0 KJAAMM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc([O-])c(Br)cc2Br)N3)C1 ZINC000102092874 554878520 /nfs/dbraw/zinc/87/85/20/554878520.db2.gz YBIJAKNXLUVBDO-OAHLLOKOSA-N -1 1 531.226 4.922 50 0 KJAAMM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(OC)c([O-])c(Br)c2Br)N3)C1 ZINC000102155416 554889878 /nfs/dbraw/zinc/88/98/78/554889878.db2.gz WTHQCWWMSPIDKY-INIZCTEOSA-N -1 1 561.252 4.931 50 0 KJAAMM CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(OC)c([O-])c(Br)c2Br)N3)C1 ZINC000102155421 554889851 /nfs/dbraw/zinc/88/98/51/554889851.db2.gz WTHQCWWMSPIDKY-MRXNPFEDSA-N -1 1 561.252 4.931 50 0 KJAAMM CCOC(=O)C(=C([O-])CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1nc(C)cs1 ZINC000102221170 554899125 /nfs/dbraw/zinc/89/91/25/554899125.db2.gz WCMFFDIXQNGBMV-OAQYLSRUSA-N -1 1 547.058 4.925 50 0 KJAAMM CCOC(=O)C(=C([O-])CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)c1nc(C)cs1 ZINC000102221175 554899171 /nfs/dbraw/zinc/89/91/71/554899171.db2.gz WCMFFDIXQNGBMV-NRFANRHFSA-N -1 1 547.058 4.925 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000102233585 554900702 /nfs/dbraw/zinc/90/07/02/554900702.db2.gz LDEORDWKSWWZBJ-UHFFFAOYSA-N -1 1 555.609 4.688 50 0 KJAAMM COc1ccc(-c2noc(-c3cn(Cc4ccc([N-]S(=O)(=O)c5ccc(F)c(F)c5)cc4)cn3)n2)cc1 ZINC000102278292 554906411 /nfs/dbraw/zinc/90/64/11/554906411.db2.gz XULBVHKTHQDFBO-UHFFFAOYSA-N -1 1 523.521 4.736 50 0 KJAAMM COc1ccc(-c2noc(-c3cn(Cc4ccc([N-]S(=O)(=O)c5cccc(F)c5)cc4)cn3)n2)cc1OC ZINC000102278389 554906570 /nfs/dbraw/zinc/90/65/70/554906570.db2.gz KOWOQBOMAASZGO-UHFFFAOYSA-N -1 1 535.557 4.606 50 0 KJAAMM 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COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccc(F)c(F)c4)c3)ccc2N2CCOCC2)cc1 ZINC000150427415 571491572 /nfs/dbraw/zinc/49/15/72/571491572.db2.gz VPYKAPOFUUZOBM-UHFFFAOYSA-N -1 1 658.705 4.664 50 0 KJAAMM COc1ccc(CCNC(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c([N-]S(=O)(=O)c3cccc(Cl)c3)c2)cc1OC ZINC000150430018 571493051 /nfs/dbraw/zinc/49/30/51/571493051.db2.gz HHYMOMOCULCPQL-NOZRDPDXSA-N -1 1 663.196 4.916 50 0 KJAAMM CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(N4CCOCC4)c(S(=O)(=O)[N-]c4ccc(OC)cc4)c3)cc2)cc1 ZINC000150435430 571495519 /nfs/dbraw/zinc/49/55/19/571495519.db2.gz SQSQKZRUSJJUJJ-UHFFFAOYSA-N -1 1 710.831 4.574 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 ZINC000150436782 571496493 /nfs/dbraw/zinc/49/64/93/571496493.db2.gz ONYTUNFUHKCBLK-HSZRJFAPSA-N -1 1 662.790 4.725 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 ZINC000150436786 571496473 /nfs/dbraw/zinc/49/64/73/571496473.db2.gz ONYTUNFUHKCBLK-QHCPKHFHSA-N -1 1 662.790 4.725 50 0 KJAAMM CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)c1 ZINC000150438544 571497059 /nfs/dbraw/zinc/49/70/59/571497059.db2.gz QBXVPHYVAABWSK-UHFFFAOYSA-N -1 1 685.869 4.606 50 0 KJAAMM O=C(NCCc1ccccc1Cl)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000150448018 571501509 /nfs/dbraw/zinc/50/15/09/571501509.db2.gz LNLNZSJYSOFCJO-RDGATRHJSA-N -1 1 661.180 4.670 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c1 ZINC000150448366 571501476 /nfs/dbraw/zinc/50/14/76/571501476.db2.gz BYGBMJXDTXNTNR-UHFFFAOYSA-N -1 1 658.705 4.664 50 0 KJAAMM O=C(NCCc1ccc(Cl)cc1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000150448511 571501535 /nfs/dbraw/zinc/50/15/35/571501535.db2.gz AVHQSNRNVZSRBJ-NOZRDPDXSA-N -1 1 661.180 4.670 50 0 KJAAMM COc1ccc(CCNc2ccc(C(=O)NCCCN3CCCC3=O)cc2S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1OC ZINC000150460861 571506184 /nfs/dbraw/zinc/50/61/84/571506184.db2.gz OOVAWZSAZGZCCX-UHFFFAOYSA-N -1 1 648.704 4.920 50 0 KJAAMM O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000150461133 571506417 /nfs/dbraw/zinc/50/64/17/571506417.db2.gz SUBDYZAWTUISJS-NOZRDPDXSA-N -1 1 645.732 4.513 50 0 KJAAMM O=C(CSc1nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2o1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000150482241 571512983 /nfs/dbraw/zinc/51/29/83/571512983.db2.gz GRTKLUGKZXTJIJ-UHFFFAOYSA-N -1 1 657.579 4.687 50 0 KJAAMM CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(OCC(=O)[O-])cc(c(O)c4c(O)c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000169633670 571554453 /nfs/dbraw/zinc/55/44/53/571554453.db2.gz SQTCRTQCPJICLD-KTQDUKAHSA-N -1 1 755.814 4.512 50 0 in-vitro KJAAMM COc1cc([C@@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O 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O=S(=O)([N-]c1ccccc1[C@H]1CC(c2ccco2)=NN1S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000252478349 572261499 /nfs/dbraw/zinc/26/14/99/572261499.db2.gz AJUFOKOETBXIKV-XMMPIXPASA-N -1 1 507.593 4.620 50 0 KJAAMM [O-]c1c(Br)cc(Br)cc1C=NN=c1nc(Nc2ccccc2)[nH]c(N2CCCC2)n1 ZINC000252597740 572267186 /nfs/dbraw/zinc/26/71/86/572267186.db2.gz CUSZHTWAQOWKBR-UHFFFAOYSA-N -1 1 533.228 4.892 50 0 KJAAMM O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc(N3CCCC3)n2)cc1 ZINC000252643775 572272557 /nfs/dbraw/zinc/27/25/57/572272557.db2.gz ZWNBIFZGIWSJIX-UHFFFAOYSA-N -1 1 515.490 4.738 50 0 KJAAMM COc1cc(OC)c(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])c(OC)c1 ZINC000254293663 1067142068 /nfs/dbraw/zinc/14/20/68/1067142068.db2.gz WYFAAIYEBFDMOQ-UHFFFAOYSA-N -1 1 520.951 4.521 50 0 KJAAMM Cn1ccnc1Sc1ccc(CN=Nc2c(Cl)c(Cl)nc(C(=O)[O-])c2Cl)cc1[N+](=O)[O-] ZINC000254351166 1067143397 /nfs/dbraw/zinc/14/33/97/1067143397.db2.gz WKRGJTVPBQTBKC-UHFFFAOYSA-N -1 1 501.739 4.979 50 0 KJAAMM Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000254397997 1067144623 /nfs/dbraw/zinc/14/46/23/1067144623.db2.gz HCCQCKXHCWBSHF-UHFFFAOYSA-N -1 1 554.972 4.687 50 0 KJAAMM N=C1N=C(c2ccccc2)C(=NNc2cccc(S(=O)(=O)[N-]c3ccc(I)cc3)c2)S1 ZINC000254401579 1067144760 /nfs/dbraw/zinc/14/47/60/1067144760.db2.gz CELKOWRLKCPJRD-UHFFFAOYSA-N -1 1 561.430 4.988 50 0 KJAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(N=Nc2c(N)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1 ZINC000254414579 1067144693 /nfs/dbraw/zinc/14/46/93/1067144693.db2.gz LFZWGDXVZVVKSI-UHFFFAOYSA-N -1 1 581.869 4.852 50 0 KJAAMM COc1cc(C(C)N=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc(OC)c1OC ZINC000254449292 1067145852 /nfs/dbraw/zinc/14/58/52/1067145852.db2.gz GGZVVNGLNLUMEE-UHFFFAOYSA-N -1 1 534.978 4.911 50 0 KJAAMM CCOc1ccc(NS(=O)(=O)c2ccc(OC)c([N-]N=C(C#N)C(=O)Nc3cccc(OC)c3)c2)cc1Br ZINC000254483719 1067146604 /nfs/dbraw/zinc/14/66/04/1067146604.db2.gz PXSYBFGCPARJBL-UHFFFAOYSA-N -1 1 602.467 4.596 50 0 KJAAMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(Br)cc3)c([N+](=O)[O-])c2)cc1 ZINC000254491845 1067147243 /nfs/dbraw/zinc/14/72/43/1067147243.db2.gz PVTWVTZVAICBHI-UHFFFAOYSA-N -1 1 505.350 4.613 50 0 KJAAMM CC(=NNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1)c1ccc(C)c([N+](=O)[O-])c1 ZINC000254493919 1067147261 /nfs/dbraw/zinc/14/72/61/1067147261.db2.gz SMUTVLGPPGAWKK-UHFFFAOYSA-N -1 1 531.388 4.621 50 0 KJAAMM O=c1c2cccc3cccc(c23)c1=NNc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000254529437 1067148767 /nfs/dbraw/zinc/14/87/67/1067148767.db2.gz ZLONAUKYVBIVMO-UHFFFAOYSA-N -1 1 506.927 4.519 50 0 KJAAMM Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000254555584 1067148758 /nfs/dbraw/zinc/14/87/58/1067148758.db2.gz ZGWFBRVGHDRQLA-UHFFFAOYSA-N -1 1 519.923 4.726 50 0 KJAAMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000254555876 1067148777 /nfs/dbraw/zinc/14/87/77/1067148777.db2.gz PJYMQECIADKBSP-UHFFFAOYSA-N -1 1 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