smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)[N-]c2ccccc2CNc2ccc(C)c(C)c2)cc1 ZINC000002843374 209389905 /nfs/dbraw/zinc/38/99/05/209389905.db2.gz OQAKXKBXSRMVHQ-UHFFFAOYSA-N -1 1 380.513 5.025 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2cc3c4c(oc3c3ccccc23)CCCC4)cc1 ZINC000002184787 209348438 /nfs/dbraw/zinc/34/84/38/209348438.db2.gz AUOCELQHDVXONH-UHFFFAOYSA-N -1 1 391.492 5.574 50 0 GKAAMM O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1 ZINC000001206720 209313157 /nfs/dbraw/zinc/31/31/57/209313157.db2.gz PGEXCYCRJZQKFV-KPKJPENVSA-N -1 1 390.826 5.506 50 0 GKAAMM COc1ccc2c(c1)[C@H](C(C(C)=O)=C([O-])c1ccc(F)cc1)c1ccccc1O2 ZINC000001110315 209301663 /nfs/dbraw/zinc/30/16/63/209301663.db2.gz OYEXVKZVJRZALD-XZOQPEGZSA-N -1 1 390.410 5.160 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2cc3c4c(oc3c(Cl)c2)CCCC4)cc1 ZINC000000944090 209282178 /nfs/dbraw/zinc/28/21/78/209282178.db2.gz BVUJXJWSTHARDY-UHFFFAOYSA-N -1 1 375.877 5.074 50 0 GKAAMM O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)[N-]Cc2ccccc2)c1 ZINC000001444706 212246185 /nfs/dbraw/zinc/24/61/85/212246185.db2.gz HOTUJPJGKAIPKL-UHFFFAOYSA-N -1 1 396.899 5.046 50 0 GKAAMM C[C@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4ccccc4)c4ccccc34)c2C1 ZINC000001438287 212244888 /nfs/dbraw/zinc/24/48/88/212244888.db2.gz RWOGBHFWFWHLPF-HNNXBMFYSA-N -1 1 391.492 5.512 50 0 GKAAMM Cc1ccc2nc(-c3cc(NC(=O)c4cccc(Cl)c4)ccc3[O-])oc2c1 ZINC000001185785 212227232 /nfs/dbraw/zinc/22/72/32/212227232.db2.gz BYJBZRXJDKCCGE-UHFFFAOYSA-N -1 1 378.815 5.415 50 0 GKAAMM O=C(Nc1cc(Br)c([O-])c2ccccc12)c1ccc(Cl)cc1 ZINC000000951591 203868048 /nfs/dbraw/zinc/86/80/48/203868048.db2.gz XHBOJYJBRCYPBU-UHFFFAOYSA-N -1 1 376.637 5.214 50 0 GKAAMM CCCCCCc1cc2cc(-c3cn4ccc(C)cc4n3)c(=O)oc2cc1[O-] ZINC000003819717 204020376 /nfs/dbraw/zinc/02/03/76/204020376.db2.gz HWQBVLBLCGPFTL-UHFFFAOYSA-N -1 1 376.456 5.245 50 0 GKAAMM CCCCCCc1cc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc2cc1[O-] ZINC000004069904 204026739 /nfs/dbraw/zinc/02/67/39/204026739.db2.gz FHXPMVSPXCLEJN-UHFFFAOYSA-N -1 1 390.439 5.338 50 0 biogenic GKAAMM Cc1ccc2oc(-c3ccc(NC(=O)c4ccccc4Cl)cc3[O-])nc2c1 ZINC000005198790 204117907 /nfs/dbraw/zinc/11/79/07/204117907.db2.gz GXAPLPOCTOGSMG-UHFFFAOYSA-N -1 1 378.815 5.415 50 0 GKAAMM Cc1noc(-c2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3C)c2)c1C ZINC000008600239 204281171 /nfs/dbraw/zinc/28/11/71/204281171.db2.gz IMWDFTFVLOWASU-UHFFFAOYSA-N -1 1 390.892 5.029 50 0 GKAAMM O=S(=O)([N-]c1cccc(Cl)c1)c1ccc2[nH]c3c(c2c1)CCCCCC3 ZINC000008600751 204281400 /nfs/dbraw/zinc/28/14/00/204281400.db2.gz FBLMEIDGPVNRFF-UHFFFAOYSA-N -1 1 388.920 5.281 50 0 GKAAMM O=c1cc(OCc2cccc3ccccc32)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000011865696 204357100 /nfs/dbraw/zinc/35/71/00/204357100.db2.gz OHAQJLIMJGSMIT-UHFFFAOYSA-N -1 1 394.426 5.898 50 0 biogenic GKAAMM CC1(C)[C@H]([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)[C@]2(C)CC[C@H]1C2 ZINC000252427832 206281574 /nfs/dbraw/zinc/28/15/74/206281574.db2.gz HYPWZYISERGSIB-AUYAEMIRSA-N -1 1 396.767 5.140 50 0 GKAAMM C=Cc1ccc(COc2ccc(-c3nc(N)ncc3-c3ccccc3)c([O-])c2)cc1 ZINC000002221498 206291896 /nfs/dbraw/zinc/29/18/96/206291896.db2.gz AMTDENJMSVKTEY-UHFFFAOYSA-N -1 1 395.462 5.320 50 0 GKAAMM Cc1nc(-c2cccc([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)cs1 ZINC000001207215 206366474 /nfs/dbraw/zinc/36/64/74/206366474.db2.gz MJWKYFFHCJWVGJ-UHFFFAOYSA-N -1 1 380.494 5.073 50 0 GKAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc2nc(SC(C)C)sc2c1 ZINC000096399612 211341282 /nfs/dbraw/zinc/34/12/82/211341282.db2.gz UPVBUDWIZUQGRJ-UHFFFAOYSA-N -1 1 396.534 5.045 50 0 GKAAMM Cc1ccc(-c2ncc(C(=O)[N-]c3nc(-c4ccccc4)ns3)s2)c(C)c1 ZINC000061162683 210928929 /nfs/dbraw/zinc/92/89/29/210928929.db2.gz ZYYQUNQVDZKFOA-UHFFFAOYSA-N -1 1 392.509 5.198 50 0 GKAAMM CCCCSc1nc2c(c(=O)[n-]1)[C@@](C)(C1CCCCC1)Cc1ccccc1-2 ZINC000017058870 207082453 /nfs/dbraw/zinc/08/24/53/207082453.db2.gz GJBCTOUWFKOZBF-HSZRJFAPSA-N -1 1 382.573 5.723 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc4cc(F)ccc4[nH]3)cc2)cc1C ZINC000033025834 210616719 /nfs/dbraw/zinc/61/67/19/210616719.db2.gz AVPNQGRDXABINP-UHFFFAOYSA-N -1 1 394.471 5.392 50 0 GKAAMM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(C)c(C)o3)c2)cc1 ZINC000040155194 207587935 /nfs/dbraw/zinc/58/79/35/207587935.db2.gz IFOLYGBAYMOJJY-AWEZNQCLSA-N -1 1 384.501 5.273 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(SC(C)C)sc3c2)c(C)c1 ZINC000096399607 208316719 /nfs/dbraw/zinc/31/67/19/208316719.db2.gz WWTQLILFMJTKEL-UHFFFAOYSA-N -1 1 392.571 5.214 50 0 GKAAMM O=S(=O)([N-]c1ccc(-c2ccccc2)cc1)c1ccc(C2CCCCC2)cc1 ZINC000041091122 208387926 /nfs/dbraw/zinc/38/79/26/208387926.db2.gz MDNFOKGPHZHXHA-UHFFFAOYSA-N -1 1 391.536 6.202 50 0 GKAAMM O=C(Nc1ccc(-c2nc3ncccc3o2)c([O-])c1)C1(c2ccccc2)CCCC1 ZINC000010372801 221101116 /nfs/dbraw/zinc/10/11/16/221101116.db2.gz PAEHBOPPDNGELR-UHFFFAOYSA-N -1 1 399.450 5.046 50 0 GKAAMM CCCC[NH+](CCCC)Cc1nc2c(c(=O)[n-]1)C1(CCCC1)Cc1ccccc1-2 ZINC000017179592 221381218 /nfs/dbraw/zinc/38/12/18/221381218.db2.gz GCHKCOAUKVPGKC-UHFFFAOYSA-N -1 1 393.575 5.207 50 0 biogenic GKAAMM CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@@H](c2ccc(F)cc2Cl)S1 ZINC000085411846 222323862 /nfs/dbraw/zinc/32/38/62/222323862.db2.gz LNZFCAFZMKFCML-MRXNPFEDSA-N -1 1 379.888 5.360 50 0 GKAAMM O=C(OCC1c2ccccc2-c2ccccc21)N([O-])Cc1ccc2ccccc2c1 ZINC000095495856 222333001 /nfs/dbraw/zinc/33/30/01/222333001.db2.gz TUPUZBRBOWQGNB-UHFFFAOYSA-N -1 1 395.458 5.980 50 0 GKAAMM CC(C)c1cc(C(C)C)c(S(=O)(=O)[N-]c2cccc(F)c2)c(C(C)C)c1 ZINC000000752176 570222012 /nfs/dbraw/zinc/22/20/12/570222012.db2.gz LYONQPZDMOAHQP-UHFFFAOYSA-N -1 1 377.525 5.997 50 0 GKAAMM CCCCCc1ccc(NC(=O)Cn2c(-c3cccc(C)c3)n[n-]c2=S)cc1 ZINC000012814252 570229582 /nfs/dbraw/zinc/22/95/82/570229582.db2.gz XWHKOVHYTYKNPK-UHFFFAOYSA-N -1 1 394.544 5.288 50 0 GKAAMM Cc1ccc2oc(-c3cc(NC(=O)c4cc5ccccc5o4)ccc3[O-])nc2c1 ZINC000001206410 570257873 /nfs/dbraw/zinc/25/78/73/570257873.db2.gz FRBPWFWGNMQNBF-UHFFFAOYSA-N -1 1 384.391 5.507 50 0 GKAAMM CCc1ccc2oc(-c3cc(NC(=O)c4ccc(F)cc4)ccc3[O-])nc2c1 ZINC000001207991 570258174 /nfs/dbraw/zinc/25/81/74/570258174.db2.gz UOROYWRDMPMHOH-UHFFFAOYSA-N -1 1 376.387 5.154 50 0 GKAAMM C[C@@H]1CCc2oc3c(cc([N-]S(=O)(=O)c4ccccc4)c4ccccc34)c2C1 ZINC000001438288 570263140 /nfs/dbraw/zinc/26/31/40/570263140.db2.gz RWOGBHFWFWHLPF-OAHLLOKOSA-N -1 1 391.492 5.512 50 0 GKAAMM CCn1c2ccccc2c2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000002051807 570272680 /nfs/dbraw/zinc/27/26/80/570272680.db2.gz ILSJKDPIYIGAIX-UHFFFAOYSA-N -1 1 384.888 5.269 50 0 GKAAMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)CCCC4)cc1 ZINC000002184764 570277822 /nfs/dbraw/zinc/27/78/22/570277822.db2.gz SHCCGEWFJLXVTC-UHFFFAOYSA-N -1 1 383.513 5.410 50 0 GKAAMM O=S(=O)([N-]c1cc2c3c(oc2c2ccccc12)CCCC3)c1ccccc1 ZINC000002184788 570277894 /nfs/dbraw/zinc/27/78/94/570277894.db2.gz MCDNKILIPMQVJI-UHFFFAOYSA-N -1 1 377.465 5.266 50 0 GKAAMM Cc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)c([O-])c2)cc1C ZINC000010702462 570285744 /nfs/dbraw/zinc/28/57/44/570285744.db2.gz MATVKXZMWMKRLM-UHFFFAOYSA-N -1 1 388.492 5.467 50 0 GKAAMM CC[C@@H](C)c1ccc(NC(=O)CCn2c(-c3cccc(C)c3)n[n-]c2=S)cc1 ZINC000012901199 570288320 /nfs/dbraw/zinc/28/83/20/570288320.db2.gz XSFPLAXYVXWUAR-MRXNPFEDSA-N -1 1 394.544 5.458 50 0 GKAAMM CCCCCc1nnc([N-]C(=O)c2c(C)onc2-c2ccccc2Cl)s1 ZINC000002856735 570310139 /nfs/dbraw/zinc/31/01/39/570310139.db2.gz BFOBESHVBUKUDU-UHFFFAOYSA-N -1 1 390.896 5.140 50 0 GKAAMM Cc1nc2cc([N-]S(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2s1 ZINC000001100394 570325259 /nfs/dbraw/zinc/32/52/59/570325259.db2.gz QLTOGGPJWZIDHO-UHFFFAOYSA-N -1 1 396.493 5.198 50 0 GKAAMM CCCCSc1nc2c(sc(=S)n2-c2ccc(Cl)cc2)c(=O)[n-]1 ZINC000032948320 570333345 /nfs/dbraw/zinc/33/33/45/570333345.db2.gz NVPKARNPPKZGBN-UHFFFAOYSA-N -1 1 383.951 5.050 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)cc1F ZINC000033169148 570402622 /nfs/dbraw/zinc/40/26/22/570402622.db2.gz KTDXKOCBAZSBKV-UHFFFAOYSA-N -1 1 398.484 5.212 50 0 GKAAMM Cc1sc(-c2nc(C(C)C)cs2)cc1S(=O)(=O)[N-]c1ccccc1C ZINC000033290139 570405982 /nfs/dbraw/zinc/40/59/82/570405982.db2.gz ZFTJEZOKOXJLGG-UHFFFAOYSA-N -1 1 392.571 5.413 50 0 GKAAMM CCc1ccc2oc(-c3cc(NC(=O)c4ccc(OC)cc4)ccc3[O-])nc2c1 ZINC000004837937 570410071 /nfs/dbraw/zinc/41/00/71/570410071.db2.gz OWFQTWPCMCXEMP-UHFFFAOYSA-N -1 1 388.423 5.024 50 0 GKAAMM O=c1[n-]c(SCc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2 ZINC000005093090 570428921 /nfs/dbraw/zinc/42/89/21/570428921.db2.gz SVGIAZJUVOWFQX-UHFFFAOYSA-N -1 1 388.536 5.487 50 0 biogenic GKAAMM Cc1cc(=O)[n-]c(SCc2ccc(/C=C/c3c(F)cccc3Cl)cc2)n1 ZINC000005176522 570430661 /nfs/dbraw/zinc/43/06/61/570430661.db2.gz RBHFSRKEDJGCIL-MDZDMXLPSA-N -1 1 386.879 5.334 50 0 GKAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@H](C(C)(C)C)CC3 ZINC000005214441 570512327 /nfs/dbraw/zinc/51/23/27/570512327.db2.gz ZVPUERQKWGKYET-MRXNPFEDSA-N -1 1 397.540 5.693 50 0 GKAAMM C[C@H](Oc1ccc(Br)cc1)c1n[n-]c(=S)n1C1CCCCC1 ZINC000032919400 570516337 /nfs/dbraw/zinc/51/63/37/570516337.db2.gz BYOPVIVOPLWPLZ-NSHDSACASA-N -1 1 382.327 5.348 50 0 GKAAMM CSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000005222391 570516779 /nfs/dbraw/zinc/51/67/79/570516779.db2.gz RXNCRNRDHDYCNJ-UHFFFAOYSA-N -1 1 392.505 5.643 50 0 GKAAMM O=C1[N-]C(=S)SC1=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000003011928 570527019 /nfs/dbraw/zinc/52/70/19/570527019.db2.gz GZGYXTSPVGGXHL-VIZOYTHASA-N -1 1 396.320 5.902 50 0 GKAAMM COc1ccc(C2=C([O-])[C@@H](c3c(-c4ccccc4)cc4ccccn43)CC2=O)cc1 ZINC000001109110 570534885 /nfs/dbraw/zinc/53/48/85/570534885.db2.gz DVTNDEKOUSLUQW-ISKFKSNPSA-N -1 1 395.458 5.024 50 0 GKAAMM [O-]c1ccccc1C1=Nc2ccccc2N=C(c2cccc(Br)c2)C1 ZINC000006720717 570549987 /nfs/dbraw/zinc/54/99/87/570549987.db2.gz HYGLVVZOOJZNQW-UHFFFAOYSA-N -1 1 391.268 5.800 50 0 GKAAMM O=C([N-]c1cc(-c2ccccc2F)on1)c1ncoc1-c1ccccc1Cl ZINC000225735135 570611169 /nfs/dbraw/zinc/61/11/69/570611169.db2.gz WKNQQPOJHKCHMW-UHFFFAOYSA-N -1 1 383.766 5.041 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2CNc2ccc(C)cc2C)cc1 ZINC000006859322 570651539 /nfs/dbraw/zinc/65/15/39/570651539.db2.gz UMIGASWSYYOOOZ-UHFFFAOYSA-N -1 1 380.513 5.025 50 0 GKAAMM CCc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc4ccccc4[nH]3)cc2)cc1 ZINC000033025739 570660488 /nfs/dbraw/zinc/66/04/88/570660488.db2.gz JYINVOKBGATTIC-UHFFFAOYSA-N -1 1 376.481 5.198 50 0 GKAAMM O=C([N-]c1nnc(C2CC2)s1)c1sc(-c2ccco2)nc1-c1ccccc1 ZINC000012972977 570733499 /nfs/dbraw/zinc/73/34/99/570733499.db2.gz UFJFLEMJWTZMJA-UHFFFAOYSA-N -1 1 394.481 5.051 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(-c3cc4ccccc4[nH]3)c2)c1 ZINC000033106117 570810580 /nfs/dbraw/zinc/81/05/80/570810580.db2.gz NRIHOGVDLUVAMC-UHFFFAOYSA-N -1 1 376.481 5.253 50 0 GKAAMM Cc1cccc(S(=O)(=O)[N-]c2ccccc2-c2ccc3cc(C)ccc3n2)c1 ZINC000033113767 570812429 /nfs/dbraw/zinc/81/24/29/570812429.db2.gz ROLCKCMMLYAPJD-UHFFFAOYSA-N -1 1 388.492 5.319 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)c(C)c1 ZINC000033124008 570815921 /nfs/dbraw/zinc/81/59/21/570815921.db2.gz JYKOULRKCQFDDJ-UHFFFAOYSA-N -1 1 394.521 5.381 50 0 GKAAMM C[C@@H]1CCc2c(sc3nc(-c4ccc(-c5ccccc5Cl)o4)[n-]c(=O)c23)C1 ZINC000004551402 570873651 /nfs/dbraw/zinc/87/36/51/570873651.db2.gz PVAVQCYIKROGOY-LLVKDONJSA-N -1 1 396.899 5.690 50 0 GKAAMM C/C(=C\c1ccccc1)[C@@H]1CC(c2c([O-])cc(C)oc2=O)=Nc2ccccc2N1 ZINC000170625858 570883044 /nfs/dbraw/zinc/88/30/44/570883044.db2.gz GUDZBJBKUDFSSZ-IURSYISVSA-N -1 1 386.451 5.062 50 0 GKAAMM CCCSc1nc2ccc([N-]S(=O)(=O)c3cc(F)ccc3C)cc2s1 ZINC000096399600 570896879 /nfs/dbraw/zinc/89/68/79/570896879.db2.gz FVQWNUHPTNXGPZ-UHFFFAOYSA-N -1 1 396.534 5.047 50 0 GKAAMM Cc1cc2oc3c(c2cc1[N-]S(=O)(=O)c1ccccc1)C[C@@H](C(C)(C)C)CC3 ZINC000004735817 570950249 /nfs/dbraw/zinc/95/02/49/570950249.db2.gz QKFXTZSYEJOBOQ-INIZCTEOSA-N -1 1 397.540 5.693 50 0 GKAAMM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1nnc(-c2ccccc2)s1 ZINC000003166594 570966703 /nfs/dbraw/zinc/96/67/03/570966703.db2.gz JRZRTEIKWQSISK-UHFFFAOYSA-N -1 1 396.859 5.074 50 0 GKAAMM CCc1nc(-c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)c(C)s2)cs1 ZINC000033308442 570968188 /nfs/dbraw/zinc/96/81/88/570968188.db2.gz XGXYIRZRSWPWOX-UHFFFAOYSA-N -1 1 392.571 5.160 50 0 GKAAMM Cc1oc(-c2ccccc2)nc1CSc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000016841300 210199062 /nfs/dbraw/zinc/19/90/62/210199062.db2.gz RCONMUUVTPCUER-UHFFFAOYSA-N -1 1 375.453 5.105 50 0 GKAAMM Cc1nc(-c2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3C)c2)cs1 ZINC000013357988 210059249 /nfs/dbraw/zinc/05/92/49/210059249.db2.gz BHFFBEMVBBEXHG-UHFFFAOYSA-N -1 1 392.933 5.190 50 0 GKAAMM CC(C)(C)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000002889119 209395705 /nfs/dbraw/zinc/39/57/05/209395705.db2.gz LQOZDKNFSSLWAP-UHFFFAOYSA-N -1 1 391.842 5.457 50 0 GKAAMM O=C(Nc1ccccc1)c1cccc(NC(=O)c2cc3ccccc3cc2[O-])c1 ZINC000001229018 209315685 /nfs/dbraw/zinc/31/56/85/209315685.db2.gz NIDVWHVHDBUQQV-UHFFFAOYSA-N -1 1 382.419 5.050 50 0 GKAAMM CCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3[O-])nc2c1 ZINC000001208002 209314818 /nfs/dbraw/zinc/31/48/18/209314818.db2.gz REDLVJZQSFGUDC-UKTHLTGXSA-N -1 1 384.435 5.415 50 0 GKAAMM CCC[C@@H](C)c1nnc([N-]C(=O)c2c(C)onc2-c2ccccc2Cl)s1 ZINC000001049157 209293860 /nfs/dbraw/zinc/29/38/60/209293860.db2.gz ZYQGJWCQJBIZMV-SNVBAGLBSA-N -1 1 390.896 5.311 50 0 GKAAMM Cc1c(Cl)cc(C(C)C)c([O-])c1Cc1c(C)c(Cl)cc(C(C)C)c1O ZINC000004215009 204033465 /nfs/dbraw/zinc/03/34/65/204033465.db2.gz HNOOXWDWUSLXOB-UHFFFAOYSA-N -1 1 381.343 6.859 50 0 in-man GKAAMM Cc1cc2oc3c(c2cc1[N-]S(=O)(=O)c1ccccc1)C[C@H](C(C)(C)C)CC3 ZINC000004735818 204071232 /nfs/dbraw/zinc/07/12/32/204071232.db2.gz QKFXTZSYEJOBOQ-MRXNPFEDSA-N -1 1 397.540 5.693 50 0 GKAAMM O=C(c1ccccc1)[C@H](Sc1nc(-c2ccccc2)cc(=O)[n-]1)c1ccccc1 ZINC000005126260 204113053 /nfs/dbraw/zinc/11/30/53/204113053.db2.gz KIDVPEDAEIFUPE-HSZRJFAPSA-N -1 1 398.487 5.153 50 0 GKAAMM Cc1ccccc1S(=O)(=O)[N-]c1cc2c3c(oc2c2ccccc12)CCCC3 ZINC000005214459 204118960 /nfs/dbraw/zinc/11/89/60/204118960.db2.gz SJKOSGOZDPSNDM-UHFFFAOYSA-N -1 1 391.492 5.574 50 0 GKAAMM C[C@H]1CCc2c3cc([N-]S(=O)(=O)c4ccc(C(C)(C)C)cc4)ccc3oc2C1 ZINC000005214445 204119042 /nfs/dbraw/zinc/11/90/42/204119042.db2.gz KDDLOGMWBJJHDX-HNNXBMFYSA-N -1 1 397.540 5.656 50 0 GKAAMM O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3F)cc([O-])c12 ZINC000006139820 204166551 /nfs/dbraw/zinc/16/65/51/204166551.db2.gz OFJVOJUVNTXSNN-UHFFFAOYSA-N -1 1 380.346 5.023 50 0 biogenic GKAAMM Cc1ccc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)c(Br)c1 ZINC000035315150 204169165 /nfs/dbraw/zinc/16/91/65/204169165.db2.gz MEIYSYJMBPWNKF-QPEQYQDCSA-N -1 1 380.288 5.347 50 0 GKAAMM O=c1c(Sc2ccc(Cl)cc2)c([O-])c2c(n1-c1ccccc1)CCCC2 ZINC000006476086 204179342 /nfs/dbraw/zinc/17/93/42/204179342.db2.gz NICMEEIYHHSZKP-UHFFFAOYSA-N -1 1 383.900 5.227 50 0 GKAAMM CC(=O)C(=C([O-])c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 ZINC000036129781 205008258 /nfs/dbraw/zinc/00/82/58/205008258.db2.gz WYGFRXFLYCUKSU-FGZHOGPDSA-N -1 1 376.839 5.666 50 0 GKAAMM Cc1cc(S(=O)(=O)[N-]c2ccc3nc(SC(C)C)sc3c2)ccc1F ZINC000064747834 205194438 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5.133 50 0 GKAAMM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc(C2CCCCC2)cc1 ZINC000041091091 208386541 /nfs/dbraw/zinc/38/65/41/208386541.db2.gz MLPVIBMROKFWTG-UHFFFAOYSA-N -1 1 383.435 5.554 50 0 GKAAMM COc1cccc2cc(-c3nc(-c4ccc(Cl)cc4)cs3)/c(=N/[O-])oc21 ZINC000020849293 210363025 /nfs/dbraw/zinc/36/30/25/210363025.db2.gz URFGITRCDNIIBZ-PYCFMQQDSA-N -1 1 384.844 5.175 50 0 GKAAMM O=C1[N-]C(=S)SC1=Cc1cc(Cl)ccc1OCc1ccccc1F ZINC000020495139 210342202 /nfs/dbraw/zinc/34/22/02/210342202.db2.gz AQUAPCRSHHONHO-NVNXTCNLSA-N -1 1 379.865 5.387 50 0 GKAAMM CC(=O)C(=C([O-])c1ccc(C)cc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 ZINC000020070150 210315320 /nfs/dbraw/zinc/31/53/20/210315320.db2.gz WJRIFCQAHGRTBD-GOTSBHOMSA-N -1 1 390.866 5.974 50 0 GKAAMM COc1cccc(C([O-])=C(C(C)=O)C2c3ccccc3Sc3ccccc32)c1 ZINC000020070183 210314970 /nfs/dbraw/zinc/31/49/70/210314970.db2.gz QPQFRZCRHSFHHE-JOCHJYFZSA-N -1 1 388.488 5.380 50 0 GKAAMM COc1ccc2c(c1)[C@H](C(C(C)=O)=C([O-])c1ccc(C)cc1)c1ccccc1O2 ZINC000020070169 210314260 /nfs/dbraw/zinc/31/42/60/210314260.db2.gz RKOQPLPWQJRUAM-BJKOFHAPSA-N -1 1 386.447 5.329 50 0 GKAAMM O=c1c(-c2ccccc2)n[n-]c(O)c1Sc1cc(Cl)c(Cl)cc1Cl ZINC000005409294 220866537 /nfs/dbraw/zinc/86/65/37/220866537.db2.gz NJPFLFXTFOIZBJ-UHFFFAOYSA-N -1 1 399.686 5.254 50 0 GKAAMM O=C([O-])c1ccc(CNCc2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000007539129 221000825 /nfs/dbraw/zinc/00/08/25/221000825.db2.gz OCKIVSHSXOVKCV-UHFFFAOYSA-N -1 1 376.239 5.241 50 0 GKAAMM Cc1cc(-c2nc3ccccc3s2)ccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000013346756 221265751 /nfs/dbraw/zinc/26/57/51/221265751.db2.gz LHEUHGKRXHWCKT-UHFFFAOYSA-N -1 1 398.484 5.212 50 0 GKAAMM Cc1nc(-c2ccc(C(C)C)c(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cs1 ZINC000064669956 222078487 /nfs/dbraw/zinc/07/84/87/222078487.db2.gz FJFUFNQPKSTPEC-UHFFFAOYSA-N -1 1 390.505 5.182 50 0 GKAAMM Cc1noc(C)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2C)c1 ZINC000064837470 222083110 /nfs/dbraw/zinc/08/31/10/222083110.db2.gz LNPDDTYUCQFGTB-UHFFFAOYSA-N -1 1 390.892 5.029 50 0 GKAAMM Cc1nc(-c2cccc([N-]S(=O)(=O)c3cccc4ccccc43)c2)cs1 ZINC000002200215 570278798 /nfs/dbraw/zinc/27/87/98/570278798.db2.gz JZTLAAXCFCRYMT-UHFFFAOYSA-N -1 1 380.494 5.073 50 0 aggregator GKAAMM O=C([N-]c1nonc1-c1cccs1)c1sc2cccc(Cl)c2c1Cl ZINC000006754765 570282463 /nfs/dbraw/zinc/28/24/63/570282463.db2.gz XHFZWPLIJRTDIL-UHFFFAOYSA-N -1 1 396.280 5.572 50 0 GKAAMM CCCCc1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000002858381 570310760 /nfs/dbraw/zinc/31/07/60/570310760.db2.gz IEIBBDSWMFCNOT-UHFFFAOYSA-N -1 1 388.316 5.145 50 0 GKAAMM CCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)cc1 ZINC000002930655 570318788 /nfs/dbraw/zinc/31/87/88/570318788.db2.gz GKGAJVOMSBIOAN-UHFFFAOYSA-N -1 1 388.423 5.242 50 0 GKAAMM COc1ccc(-c2nc3ccc(-c4cc(C)c(OC)c(C)c4)cc3o2)c([O-])c1 ZINC000023440101 570324078 /nfs/dbraw/zinc/32/40/78/570324078.db2.gz QKBMOYAISHRAJV-UHFFFAOYSA-N -1 1 375.424 5.501 50 0 biogenic GKAAMM Cc1sc(-c2nc(C(C)C)cs2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000033290154 570406320 /nfs/dbraw/zinc/40/63/20/570406320.db2.gz GEVJDEIQMSLWAU-UHFFFAOYSA-N -1 1 392.571 5.413 50 0 GKAAMM COc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(Cl)ccc3[O-])c2)cc1 ZINC000005128916 570422273 /nfs/dbraw/zinc/42/22/73/570422273.db2.gz CULLSDSOFUDBIY-UHFFFAOYSA-N -1 1 387.866 6.450 50 0 GKAAMM Cc1nc(-c2cc(Cl)cc(Cl)c2)[n-]c(=O)c1Oc1ccc(Cl)cc1 ZINC000005176608 570430706 /nfs/dbraw/zinc/43/07/06/570430706.db2.gz WIKHIEAECGKWJI-UHFFFAOYSA-N -1 1 381.646 5.498 50 0 GKAAMM O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000005186718 570430851 /nfs/dbraw/zinc/43/08/51/570430851.db2.gz ZMVHRDZJSMSDEN-UHFFFAOYSA-N -1 1 388.467 5.355 50 0 GKAAMM Cc1cc(OCC(=O)Nc2cc(C(C)(C)C)cc(Cl)c2[O-])cc(C)c1Cl ZINC000005697749 570451724 /nfs/dbraw/zinc/45/17/24/570451724.db2.gz SKXRSMHBNBZGIA-UHFFFAOYSA-N -1 1 396.314 5.631 50 0 GKAAMM O=C1[N-]C(=S)SC1=Cc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000006971864 570499801 /nfs/dbraw/zinc/49/98/01/570499801.db2.gz UBTMRWUYUZADRO-RQZCQDPDSA-N -1 1 384.913 5.672 50 0 GKAAMM COc1ccc(C2=C([O-])[C@H](c3c(-c4ccccc4)cc4ccccn43)CC2=O)cc1 ZINC000001109107 570534445 /nfs/dbraw/zinc/53/44/45/570534445.db2.gz DVTNDEKOUSLUQW-UPVQGACJSA-N -1 1 395.458 5.024 50 0 GKAAMM Cc1cc2nc(-c3cc(NC(=O)c4cccc(F)c4)ccc3[O-])oc2c(C)c1 ZINC000009341741 570556058 /nfs/dbraw/zinc/55/60/58/570556058.db2.gz CBKDRVGDJCQDAI-UHFFFAOYSA-N -1 1 376.387 5.209 50 0 GKAAMM Cc1cc2nc(-c3cc(NC(=O)c4ccccc4Cl)ccc3[O-])oc2c(C)c1 ZINC000009575627 570559906 /nfs/dbraw/zinc/55/99/06/570559906.db2.gz RNMLNVACXIQFEJ-UHFFFAOYSA-N -1 1 392.842 5.723 50 0 GKAAMM O=C([N-]c1nonc1-c1ccccc1)c1sc2cc(Cl)ccc2c1Cl ZINC000005428361 570590751 /nfs/dbraw/zinc/59/07/51/570590751.db2.gz OCEFTZWOBZEQKW-UHFFFAOYSA-N -1 1 390.251 5.510 50 0 GKAAMM CC(C)(C)c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4cnccc4o3)c2)cc1 ZINC000036353919 570635064 /nfs/dbraw/zinc/63/50/64/570635064.db2.gz LXFLFCHVFSTHNU-UHFFFAOYSA-N -1 1 387.439 5.145 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2)cc1 ZINC000033025767 570660485 /nfs/dbraw/zinc/66/04/85/570660485.db2.gz GDRFGSFWVUELSF-UHFFFAOYSA-N -1 1 396.899 5.598 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(-c3cc4cc(F)ccc4[nH]3)cc2)c1 ZINC000033025824 570660680 /nfs/dbraw/zinc/66/06/80/570660680.db2.gz SDCYINNUMKDQLJ-UHFFFAOYSA-N -1 1 394.471 5.392 50 0 GKAAMM O=S(=O)([N-]c1cc2c3c(oc2c2ccccc12)CCCC3)c1ccc(F)cc1 ZINC000000944106 570733223 /nfs/dbraw/zinc/73/32/23/570733223.db2.gz PZDUXWKFFWNFKM-UHFFFAOYSA-N -1 1 395.455 5.405 50 0 GKAAMM CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000013041421 570743642 /nfs/dbraw/zinc/74/36/42/570743642.db2.gz GJSIJRWDVLGCFN-UHFFFAOYSA-N -1 1 377.815 5.283 50 0 GKAAMM Cc1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)c2ccccc12 ZINC000000986622 570743767 /nfs/dbraw/zinc/74/37/67/570743767.db2.gz OYHWQOBXGWDWIM-UHFFFAOYSA-N -1 1 394.430 5.914 50 0 GKAAMM O=S(=O)([N-]c1ccc(Cl)cc1Cl)c1cc(Cl)sc1Cl ZINC000032717110 570755725 /nfs/dbraw/zinc/75/57/25/570755725.db2.gz VBLQAZGTTAVCNL-UHFFFAOYSA-N -1 1 377.101 5.163 50 0 GKAAMM Cc1ccccc1S(=O)(=O)[N-]c1cccc(-c2cc3cc(F)ccc3[nH]2)c1 ZINC000033106137 570810727 /nfs/dbraw/zinc/81/07/27/570810727.db2.gz YVHKJFKROUVFRQ-UHFFFAOYSA-N -1 1 380.444 5.083 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(-c3ccc4ccccc4n3)c2)c1 ZINC000033113821 570812323 /nfs/dbraw/zinc/81/23/23/570812323.db2.gz CTCKPJRQGHQCBN-UHFFFAOYSA-N -1 1 388.492 5.319 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2-c2ccc3ccccc3n2)c1 ZINC000033113745 570812397 /nfs/dbraw/zinc/81/23/97/570812397.db2.gz UPQSCEAWAHBHRY-UHFFFAOYSA-N -1 1 388.492 5.319 50 0 GKAAMM O=C(CSc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1 ZINC000004496626 570812463 /nfs/dbraw/zinc/81/24/63/570812463.db2.gz WZYPEWNHPZFDTJ-UHFFFAOYSA-N -1 1 392.505 5.400 50 0 GKAAMM C[C@H](n1c(=S)[n-]nc1-c1ccc2ccccc2n1)C12CC3CC(CC(C3)C1)C2 ZINC000004718047 570856503 /nfs/dbraw/zinc/85/65/03/570856503.db2.gz IEEXBARNBNSFKA-NSDYXAQKSA-N -1 1 390.556 5.933 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccc(OCc3ccccn3)cc2)S1 ZINC000071287436 570888772 /nfs/dbraw/zinc/88/87/72/570888772.db2.gz LBJQHRXGBUDOHQ-LJQANCHMSA-N -1 1 394.500 5.030 50 0 GKAAMM Cc1oc(-c2ccccc2C)nc1CSc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000016841825 570913415 /nfs/dbraw/zinc/91/34/15/570913415.db2.gz TZFBQSKYSKXTFC-UHFFFAOYSA-N -1 1 389.480 5.413 50 0 GKAAMM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c(C)s2)sc1C ZINC000033290068 570960687 /nfs/dbraw/zinc/96/06/87/570960687.db2.gz BJPWZLQUQYBUHQ-UHFFFAOYSA-N -1 1 392.571 5.215 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(Sc3ccc(C)c(C)c3)cc2)c1 ZINC000012691439 570961184 /nfs/dbraw/zinc/96/11/84/570961184.db2.gz JXUKAHFHXVMGPU-UHFFFAOYSA-N -1 1 397.565 5.872 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nc(-c4ccccc4)co3)c2)cc1 ZINC000013359149 210059590 /nfs/dbraw/zinc/05/95/90/210059590.db2.gz IDKXXHRVXYIQNN-UHFFFAOYSA-N -1 1 390.464 5.118 50 0 GKAAMM CCCCCCc1cc2cc(-c3nc4ccccc4s3)c(=O)oc2cc1[O-] ZINC000001658855 209335926 /nfs/dbraw/zinc/33/59/26/209335926.db2.gz OUCSDKLGDWSURX-UHFFFAOYSA-N -1 1 379.481 5.898 50 0 GKAAMM 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Cc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2[O-])cc1C ZINC000001180966 206364160 /nfs/dbraw/zinc/36/41/60/206364160.db2.gz QVQMEKYZLGQCJH-UHFFFAOYSA-N -1 1 390.936 5.087 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2cccc(OCc3cccnc3)c2)S1 ZINC000071286483 211043761 /nfs/dbraw/zinc/04/37/61/211043761.db2.gz MBFXWGZYXPXNAW-LJQANCHMSA-N -1 1 394.500 5.030 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccc4ccccc4n3)cc2)cc1C ZINC000015868490 207066310 /nfs/dbraw/zinc/06/63/10/207066310.db2.gz UIXORYCKAXVSGT-UHFFFAOYSA-N -1 1 388.492 5.319 50 0 GKAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc2nc(SCC(C)C)sc2c1 ZINC000096399623 208315599 /nfs/dbraw/zinc/31/55/99/208315599.db2.gz GVJVKGUCLUKCJI-UHFFFAOYSA-N -1 1 392.571 5.154 50 0 GKAAMM CSc1nc2ccc([N-]S(=O)(=O)c3ccc(CC(C)C)cc3)cc2s1 ZINC000096399583 208316708 /nfs/dbraw/zinc/31/67/08/208316708.db2.gz NTJAHVFFVHUQRX-UHFFFAOYSA-N -1 1 392.571 5.018 50 0 GKAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)c1 ZINC000021112688 210378710 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GKAAMM O=S(=O)([N-]c1ccc(Oc2ccccc2)cc1)c1cccc(C(F)(F)F)c1 ZINC000005392776 570228184 /nfs/dbraw/zinc/22/81/84/570228184.db2.gz PVKYGQVDOOMAHJ-UHFFFAOYSA-N -1 1 393.386 5.299 50 0 GKAAMM Cc1nc(-c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)cs1 ZINC000001085843 570241615 /nfs/dbraw/zinc/24/16/15/570241615.db2.gz ZNQLSSWAIZTEMH-UHFFFAOYSA-N -1 1 380.494 5.073 50 0 GKAAMM O=C(Cc1cccc2ccccc21)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1 ZINC000001131519 570245935 /nfs/dbraw/zinc/24/59/35/570245935.db2.gz INGOLPLMGHSHNI-UHFFFAOYSA-N -1 1 394.430 5.535 50 0 GKAAMM CC(C)(C)c1cc(Cl)c([O-])c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 ZINC000001179646 570254860 /nfs/dbraw/zinc/25/48/60/570254860.db2.gz OTQXNMUCGUWDHW-UHFFFAOYSA-N -1 1 397.327 5.123 50 0 GKAAMM CC(=O)C(=C([O-])c1ccccc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 ZINC000100671644 570274611 /nfs/dbraw/zinc/27/46/11/570274611.db2.gz WYGFRXFLYCUKSU-YADHBBJMSA-N -1 1 376.839 5.666 50 0 GKAAMM Cc1nc(Nc2nc3ccccc3c(-c3ccccc3)n2)[n-]c(=O)c1CCC(C)C ZINC000002345950 570283639 /nfs/dbraw/zinc/28/36/39/570283639.db2.gz SZNBIQFWDLKKLN-UHFFFAOYSA-N -1 1 399.498 5.021 50 0 GKAAMM CC(C)(C)c1ccc(C(=O)Nc2ccc([O-])c(-c3nc4ccccc4o3)c2)cc1 ZINC000002934129 570318814 /nfs/dbraw/zinc/31/88/14/570318814.db2.gz ULDXKQOFZVEROJ-UHFFFAOYSA-N -1 1 386.451 5.750 50 0 GKAAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1-c1nc2ccccc2s1 ZINC000004865407 570351294 /nfs/dbraw/zinc/35/12/94/570351294.db2.gz UQSAHXBQMPWELU-UHFFFAOYSA-N -1 1 398.484 5.212 50 0 GKAAMM CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000004321607 570367751 /nfs/dbraw/zinc/36/77/51/570367751.db2.gz HYPWZYISERGSIB-FVLGBLRTSA-N -1 1 396.767 5.140 50 0 GKAAMM C[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2C1 ZINC000004660833 570390361 /nfs/dbraw/zinc/39/03/61/570390361.db2.gz DNDSIVYFMLCCBW-HNNXBMFYSA-N -1 1 397.540 5.656 50 0 GKAAMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C[C@@H](C)CC4)cc1 ZINC000004660831 570390433 /nfs/dbraw/zinc/39/04/33/570390433.db2.gz BJFVOFPMKZTYKV-HNNXBMFYSA-N -1 1 383.513 5.482 50 0 GKAAMM CCSc1nnc([N-]C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)s1 ZINC000024778162 570393376 /nfs/dbraw/zinc/39/33/76/570393376.db2.gz OBYKYXOBBAOEQA-UHFFFAOYSA-N -1 1 390.559 5.149 50 0 GKAAMM O=S(=O)([N-]c1cccc(/C=C/c2ccncc2)c1)c1ccc2ccccc2c1 ZINC000004710041 570396819 /nfs/dbraw/zinc/39/68/19/570396819.db2.gz MJMSXAQRGYIQPC-CMDGGOBGSA-N -1 1 386.476 5.206 50 0 GKAAMM Cc1nc(SCc2ccccc2)[n-]c(=O)c1Cc1ccc(OC(C)C)cc1 ZINC000004884422 570415367 /nfs/dbraw/zinc/41/53/67/570415367.db2.gz XXKHSMIJTQGASN-UHFFFAOYSA-N -1 1 380.513 5.161 50 0 GKAAMM Cc1nc(=S)c2sc3nc4c(c(-c5ccc(Cl)cc5)c3c2[n-]1)CCC4 ZINC000005424803 570438843 /nfs/dbraw/zinc/43/88/43/570438843.db2.gz OKMZWAJRWDGGKX-UHFFFAOYSA-N -1 1 383.929 6.020 50 0 GKAAMM O=c1cc(-c2ccccc2)oc2cc(OCc3c(F)cccc3Cl)cc([O-])c12 ZINC000006230908 570472492 /nfs/dbraw/zinc/47/24/92/570472492.db2.gz YTUYDLDLDVQIME-UHFFFAOYSA-N -1 1 396.801 5.537 50 0 biogenic GKAAMM Cc1ccc(C(C)C)c(OCCSc2nc(-c3ccccc3)cc(=O)[n-]2)c1 ZINC000006459205 570480760 /nfs/dbraw/zinc/48/07/60/570480760.db2.gz NTSAXQKOBYLNHU-UHFFFAOYSA-N -1 1 380.513 5.040 50 0 GKAAMM Cc1ccc2oc(-c3cc(NC(=O)c4cccc(Cl)c4)ccc3[O-])nc2c1 ZINC000005172350 570491448 /nfs/dbraw/zinc/49/14/48/570491448.db2.gz OYXUIUAOBRGEIB-UHFFFAOYSA-N -1 1 378.815 5.415 50 0 GKAAMM Cc1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)cc4)ccc3[O-])nc2c1 ZINC000005172353 570491577 /nfs/dbraw/zinc/49/15/77/570491577.db2.gz PYUUFXOLMOMKBR-UHFFFAOYSA-N -1 1 378.815 5.415 50 0 GKAAMM CSc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c([O-])c2)cc1 ZINC000005222727 570516657 /nfs/dbraw/zinc/51/66/57/570516657.db2.gz KTNLNRJDGKZHLZ-UHFFFAOYSA-N -1 1 392.505 5.643 50 0 GKAAMM CCc1ccc2oc(-c3ccc(C)c([N-]S(=O)(=O)c4ccccc4)c3)nc2c1 ZINC000001206610 570535409 /nfs/dbraw/zinc/53/54/09/570535409.db2.gz BQJHEMYBOOUUTI-UHFFFAOYSA-N -1 1 392.480 5.166 50 0 GKAAMM CSc1nc2ccc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2s1 ZINC000006316941 570537469 /nfs/dbraw/zinc/53/74/69/570537469.db2.gz QVTZOIBTNDWHAO-UHFFFAOYSA-N -1 1 392.571 5.053 50 0 GKAAMM COc1ccc2c(c1)[C@H](C(C(C)=O)=C([O-])c1ccc(F)cc1)c1ccccc1O2 ZINC000036247226 570561723 /nfs/dbraw/zinc/56/17/23/570561723.db2.gz OYEXVKZVJRZALD-DHIUTWEWSA-N -1 1 390.410 5.160 50 0 GKAAMM Cc1ccc(C)c(COc2ccc(-c3ncncc3-c3ccccc3)c([O-])c2)c1 ZINC000005388826 570578855 /nfs/dbraw/zinc/57/88/55/570578855.db2.gz JGNPDUIIUNFAPN-UHFFFAOYSA-N -1 1 382.463 5.712 50 0 GKAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)s2)c(Cl)c1 ZINC000065004102 570644488 /nfs/dbraw/zinc/64/44/88/570644488.db2.gz PQDROAISOLDESP-UHFFFAOYSA-N -1 1 394.905 5.043 50 0 GKAAMM Cc1ccc(Cc2c(C)nc(SCc3c(F)cccc3Cl)[n-]c2=O)cc1 ZINC000013463756 570755290 /nfs/dbraw/zinc/75/52/90/570755290.db2.gz LRDITVDJFXBSBW-UHFFFAOYSA-N -1 1 388.895 5.475 50 0 GKAAMM Cc1ccc(Nc2ccccc2[N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000005985590 570811839 /nfs/dbraw/zinc/81/18/39/570811839.db2.gz XRSVEQYMSHHXHP-UHFFFAOYSA-N -1 1 388.492 5.693 50 0 GKAAMM Cc1ccc2nc(-c3ccccc3[N-]S(=O)(=O)c3ccc(F)cc3)ccc2c1 ZINC000033113755 570812389 /nfs/dbraw/zinc/81/23/89/570812389.db2.gz LOPCSQZIBPEZQO-UHFFFAOYSA-N -1 1 392.455 5.150 50 0 GKAAMM Cc1cc(C)cc(S(=O)(=O)[N-]c2ccccc2-c2ccc3ccccc3n2)c1 ZINC000033113754 570812411 /nfs/dbraw/zinc/81/24/11/570812411.db2.gz XPGWSDVHZWVGHQ-UHFFFAOYSA-N -1 1 388.492 5.319 50 0 GKAAMM Cc1ccc(C2=Nc3ccccc3N=C(c3ccc(C(C)(C)C)cc3)C2)c([O-])c1 ZINC000005696037 570813257 /nfs/dbraw/zinc/81/32/57/570813257.db2.gz QVVANPXOUZASHT-UHFFFAOYSA-N -1 1 382.507 6.643 50 0 GKAAMM Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)c1 ZINC000033124022 570815944 /nfs/dbraw/zinc/81/59/44/570815944.db2.gz UQXLEEFWCUWJRO-UHFFFAOYSA-N -1 1 380.494 5.073 50 0 GKAAMM CCc1ccc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)cc1 ZINC000033124015 570816124 /nfs/dbraw/zinc/81/61/24/570816124.db2.gz DPIVQEUDNWGQDW-UHFFFAOYSA-N -1 1 394.521 5.327 50 0 GKAAMM CSc1ccc(-c2nnc([N-]C(=O)c3cc(Cl)sc3Cl)o2)cc1 ZINC000004585615 570918987 /nfs/dbraw/zinc/91/89/87/570918987.db2.gz IYBBRRJUFMEUOJ-UHFFFAOYSA-N -1 1 386.285 5.079 50 0 GKAAMM Cc1cc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)CCCC4)ccc1Cl ZINC000004734946 570949027 /nfs/dbraw/zinc/94/90/27/570949027.db2.gz MAXYQFBUJLCUKL-UHFFFAOYSA-N -1 1 375.877 5.074 50 0 GKAAMM Cc1cc2oc3c(c2cc1[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1)CCCC3 ZINC000004735764 570950301 /nfs/dbraw/zinc/95/03/01/570950301.db2.gz FNOUXJPKVHRXTH-UHFFFAOYSA-N -1 1 397.540 5.718 50 0 GKAAMM [O-]c1c(Br)cc(Cl)cc1/C=C\c1ccc2cccc(O)c2n1 ZINC000083330321 570958883 /nfs/dbraw/zinc/95/88/83/570958883.db2.gz OKDVLXSBFXKCBA-ALCCZGGFSA-N -1 1 376.637 5.232 50 0 GKAAMM O=C1[N-]C(=S)SC1=Cc1ccccc1OCc1ccc(Cl)cc1Cl ZINC000004616724 209503144 /nfs/dbraw/zinc/50/31/44/209503144.db2.gz FNEZMRIZPNOYHZ-VIZOYTHASA-N -1 1 396.320 5.902 50 0 GKAAMM Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4cccc(C)c4)cc3)sc2c1 ZINC000002642997 209374270 /nfs/dbraw/zinc/37/42/70/209374270.db2.gz NQGUIBHLRHOHPP-UHFFFAOYSA-N -1 1 394.521 5.381 50 0 aggregator GKAAMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C(=O)CCC4)cc1 ZINC000000944073 209282290 /nfs/dbraw/zinc/28/22/90/209282290.db2.gz ZUFZRTXYNTWEKU-UHFFFAOYSA-N -1 1 397.496 5.050 50 0 GKAAMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccccc1Cl ZINC000001416035 212243622 /nfs/dbraw/zinc/24/36/22/212243622.db2.gz ODXNZDDQUWUXCV-CXUHLZMHSA-N -1 1 391.901 5.257 50 0 GKAAMM O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1cccc2ccccc21 ZINC000001209919 212229858 /nfs/dbraw/zinc/22/98/58/212229858.db2.gz FPPUKUDOEJNHFQ-UHFFFAOYSA-N -1 1 380.403 5.606 50 0 GKAAMM CCC(CC)c1nnc([N-]C(=O)c2c(C)onc2-c2ccccc2Cl)s1 ZINC000001127708 212219840 /nfs/dbraw/zinc/21/98/40/212219840.db2.gz ZVSLFFDDGWXVIW-UHFFFAOYSA-N -1 1 390.896 5.311 50 0 GKAAMM CCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c([O-])cc21 ZINC000001103292 212216048 /nfs/dbraw/zinc/21/60/48/212216048.db2.gz ULPISVROMYWDNB-UHFFFAOYSA-N -1 1 380.282 5.100 50 0 biogenic,in-vitro GKAAMM O=S(=O)([N-]c1ccc2c(c1)OC1(CCCCC1)O2)c1ccc2ccccc2c1 ZINC000001026608 212206485 /nfs/dbraw/zinc/20/64/85/212206485.db2.gz UBXDBFOJJZHTFS-UHFFFAOYSA-N -1 1 395.480 5.072 50 0 GKAAMM O=C([N-]c1nnc(CCc2ccccc2)s1)c1sc2ccccc2c1Cl ZINC000000815477 212183448 /nfs/dbraw/zinc/18/34/48/212183448.db2.gz PCFHSXURSXMQQD-UHFFFAOYSA-N -1 1 399.928 5.444 50 0 GKAAMM CC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1cc(C)ccc1C)cc2Cl ZINC000000645703 212168771 /nfs/dbraw/zinc/16/87/71/212168771.db2.gz OEAWMUJCFIKLHI-UHFFFAOYSA-N -1 1 391.876 5.015 50 0 GKAAMM CC(=O)c1c(C)oc2cc(C)c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 ZINC000004735762 204070467 /nfs/dbraw/zinc/07/04/67/204070467.db2.gz LVRXUJRXJKFEDE-UHFFFAOYSA-N -1 1 399.512 5.351 50 0 GKAAMM CCCCCCc1cc2cc(C(=O)Nc3ccc(C)cc3)c(=O)oc2cc1[O-] ZINC000004575698 204054004 /nfs/dbraw/zinc/05/40/04/204054004.db2.gz BZDDPULRXFNATN-UHFFFAOYSA-N -1 1 379.456 5.182 50 0 GKAAMM C[C@@H]1CCc2oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3c2C1 ZINC000004660834 204061209 /nfs/dbraw/zinc/06/12/09/204061209.db2.gz ZJGUSYLBLNYGPA-GFCCVEGCSA-N -1 1 375.877 5.012 50 0 GKAAMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C[C@H](C)CC4)cc1 ZINC000004660830 204061234 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50 0 GKAAMM Cc1cc(-c2nc3ccccc3s2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000033169112 570834494 /nfs/dbraw/zinc/83/44/94/570834494.db2.gz CGZQFJOEJWCDRA-UHFFFAOYSA-N -1 1 380.494 5.073 50 0 GKAAMM O=S(=O)([N-]c1ccc(Cl)c(C(F)(F)F)c1)c1ccc2ccccc2c1 ZINC000003246994 570841028 /nfs/dbraw/zinc/84/10/28/570841028.db2.gz VQAKRAOFBUIFBM-UHFFFAOYSA-N -1 1 385.794 5.313 50 0 GKAAMM CCCCCCc1cc2cc3c(=O)n(-c4ccc(Cl)cc4)nc-3oc2cc1[O-] ZINC000033261853 570876289 /nfs/dbraw/zinc/87/62/89/570876289.db2.gz UDIWPDPVNRIDMW-UHFFFAOYSA-N -1 1 396.874 5.565 50 0 GKAAMM CCc1ccc([N-]S(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)cc1 ZINC000033290036 570960725 /nfs/dbraw/zinc/96/07/25/570960725.db2.gz GFBBZZHMYSVWIG-UHFFFAOYSA-N -1 1 392.571 5.160 50 0 GKAAMM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3C)c(C)s2)sc1C ZINC000033290064 570960874 /nfs/dbraw/zinc/96/08/74/570960874.db2.gz OJDLBKOKALALGR-UHFFFAOYSA-N -1 1 392.571 5.215 50 0 GKAAMM Cc1nc(SCc2ccccc2)[n-]c(=O)c1Cc1ccc(OCC(C)C)cc1 ZINC000018208818 210216036 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Cc1cccc(Oc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c1 ZINC000000991939 209285954 /nfs/dbraw/zinc/28/59/54/209285954.db2.gz SVZOECANUABABJ-UHFFFAOYSA-N -1 1 389.476 5.741 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)c1 ZINC000000752705 209263664 /nfs/dbraw/zinc/26/36/64/209263664.db2.gz XPOIOWVSDAJMIQ-UHFFFAOYSA-N -1 1 397.496 5.006 50 0 GKAAMM Cc1cc2nc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3[O-])oc2c(C)c1 ZINC000001208532 212230061 /nfs/dbraw/zinc/23/00/61/212230061.db2.gz DNFSZZQOJQBHAR-UHFFFAOYSA-N -1 1 398.418 5.816 50 0 GKAAMM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1 ZINC000001104788 212217860 /nfs/dbraw/zinc/21/78/60/212217860.db2.gz SKRRVQTWUPWGQW-UHFFFAOYSA-N -1 1 377.387 5.173 50 0 GKAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(Br)c3ccccc32)c1 ZINC000001050103 212210024 /nfs/dbraw/zinc/21/00/24/212210024.db2.gz AJJXGVRPGBSIIH-UHFFFAOYSA-N -1 1 390.302 5.020 50 0 GKAAMM CC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 ZINC000000944062 212198179 /nfs/dbraw/zinc/19/81/79/212198179.db2.gz QDZPCJJAGWXDHC-UHFFFAOYSA-N -1 1 385.485 5.042 50 0 GKAAMM Cc1cc2nc(-c3cc(NC(=O)c4ccccc4F)ccc3[O-])oc2cc1C ZINC000000817465 212185207 /nfs/dbraw/zinc/18/52/07/212185207.db2.gz FZOCVMRLSUTCME-UHFFFAOYSA-N -1 1 376.387 5.209 50 0 GKAAMM O=C(Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1cc2ccccc2o1 ZINC000005073016 204110091 /nfs/dbraw/zinc/11/00/91/204110091.db2.gz ODNMZBJQNZZHPO-UHFFFAOYSA-N -1 1 386.432 5.667 50 0 GKAAMM O=C([O-])c1ccc(CNCc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000007524522 204243139 /nfs/dbraw/zinc/24/31/39/204243139.db2.gz IRIDFLTZFZSBKE-UHFFFAOYSA-N -1 1 376.239 5.241 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4cccc(Cl)c4)oc3c2)cc1 ZINC000008586650 204280333 /nfs/dbraw/zinc/28/03/33/204280333.db2.gz YLTDCJCFVQJODQ-UHFFFAOYSA-N -1 1 398.871 5.257 50 0 GKAAMM CC(C)c1ccc(/C=C/C(=O)Nc2ccc([O-])c(-c3nc4cnccc4o3)c2)cc1 ZINC000036358999 205013834 /nfs/dbraw/zinc/01/38/34/205013834.db2.gz WPNGBTSSJXSUAH-BJMVGYQFSA-N -1 1 399.450 5.371 50 0 GKAAMM CC(=O)C(=C([O-])c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 ZINC000038190550 205035526 /nfs/dbraw/zinc/03/55/26/205035526.db2.gz DSIRTSPYAAKFHY-YADHBBJMSA-N -1 1 394.829 5.805 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C2CCCC2)[C@H](c2cccc(OC(F)F)c2)S1 ZINC000071284618 205280358 /nfs/dbraw/zinc/28/03/58/205280358.db2.gz KRKYVNVFPPDILU-HNNXBMFYSA-N -1 1 379.432 5.191 50 0 GKAAMM O=C1[N-]C(=S)SC1=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000001000178 206340491 /nfs/dbraw/zinc/34/04/91/206340491.db2.gz PEWBQPUUZPXPEL-VIZOYTHASA-N -1 1 396.320 5.902 50 0 GKAAMM Cc1ccc2oc(-c3cc(NC(=O)c4cccc5ccccc54)ccc3[O-])nc2c1 ZINC000001210533 206367859 /nfs/dbraw/zinc/36/78/59/206367859.db2.gz WKTIWVHAHVWFGJ-UHFFFAOYSA-N -1 1 394.430 5.914 50 0 GKAAMM CCSc1nc2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2s1 ZINC000096399589 211341148 /nfs/dbraw/zinc/34/11/48/211341148.db2.gz WXXCHRRCARDFBN-UHFFFAOYSA-N -1 1 392.571 5.134 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2ccc(OCc3ccccn3)cc2)S1 ZINC000071287434 211043882 /nfs/dbraw/zinc/04/38/82/211043882.db2.gz LBJQHRXGBUDOHQ-IBGZPJMESA-N -1 1 394.500 5.030 50 0 GKAAMM C[C@@H](c1ccccc1)n1c(=S)[n-]nc1-c1csc2c1CC[C@H](C(C)(C)C)C2 ZINC000017081372 207085207 /nfs/dbraw/zinc/08/52/07/207085207.db2.gz QGSCAHUGMPRDBW-HOCLYGCPSA-N -1 1 397.613 6.429 50 0 GKAAMM Cc1noc(-c2ccc(C)c(S(=O)(=O)[N-]c3cc(Cl)ccc3C)c2)c1C ZINC000020580454 207204179 /nfs/dbraw/zinc/20/41/79/207204179.db2.gz FVSCFKRSEIXIIU-UHFFFAOYSA-N -1 1 390.892 5.029 50 0 GKAAMM CC(C)c1ccc(/N=c2\oc3cc([O-])ccc3cc2C(=O)Nc2ccccn2)cc1 ZINC000067293208 207887687 /nfs/dbraw/zinc/88/76/87/207887687.db2.gz SROZPUQRNJMMEI-LCUIJRPUSA-N -1 1 399.450 5.142 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@H](c2cccc(OCc3cccnc3)c2)S1 ZINC000071286481 207934148 /nfs/dbraw/zinc/93/41/48/207934148.db2.gz MBFXWGZYXPXNAW-IBGZPJMESA-N -1 1 394.500 5.030 50 0 GKAAMM Cc1c(CNCc2ccccc2Cl)c(C(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000021025097 210373978 /nfs/dbraw/zinc/37/39/78/210373978.db2.gz AQAVMHXSRVZKTC-UHFFFAOYSA-N -1 1 382.891 5.044 50 0 GKAAMM Cc1nc(SCc2ccc(Cl)cc2Cl)[n-]c(=O)c1Cc1ccccc1 ZINC000002350402 220525876 /nfs/dbraw/zinc/52/58/76/220525876.db2.gz FDHQSXVBWGOTGG-UHFFFAOYSA-N -1 1 391.323 5.681 50 0 GKAAMM O=c1c2ccccc2nc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1[O-] ZINC000002343125 220524505 /nfs/dbraw/zinc/52/45/05/220524505.db2.gz LVFZKCYROSBYGL-UHFFFAOYSA-N -1 1 383.234 5.065 50 0 GKAAMM Cc1nc(SCc2c(Cl)cccc2Cl)[n-]c(=O)c1Cc1ccccc1 ZINC000011905600 221134488 /nfs/dbraw/zinc/13/44/88/221134488.db2.gz UNLNRUXYRIVCFO-UHFFFAOYSA-N -1 1 391.323 5.268 50 0 GKAAMM Cc1nnc([N-]C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)s1 ZINC000016734315 221369110 /nfs/dbraw/zinc/36/91/10/221369110.db2.gz JNTUORAVHGWHHN-UHFFFAOYSA-N -1 1 378.693 5.274 50 0 GKAAMM Cc1nc(-c2ccc(C(C)C)c(S(=O)(=O)[N-]c3ccccc3C)c2)cs1 ZINC000065060159 222098132 /nfs/dbraw/zinc/09/81/32/222098132.db2.gz VEEQUWLTCCUUKB-UHFFFAOYSA-N -1 1 386.542 5.351 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C2CCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)S1 ZINC000085411887 222324082 /nfs/dbraw/zinc/32/40/82/222324082.db2.gz PISRNWJTELOPTQ-INIZCTEOSA-N -1 1 395.450 5.587 50 0 GKAAMM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000000683179 570217460 /nfs/dbraw/zinc/21/74/60/570217460.db2.gz PUBGZNHPCFNCNQ-UHFFFAOYSA-N -1 1 393.508 5.016 50 0 GKAAMM CC1=Nc2c(c(=O)[n-]n2C2CCCCCC2)[C@@H](c2ccc(F)cc2Cl)S1 ZINC000085412448 570225944 /nfs/dbraw/zinc/22/59/44/570225944.db2.gz VNOZMWOWLXZANM-QGZVFWFLSA-N -1 1 393.915 5.750 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2CNc2c(C)cccc2C)cc1 ZINC000001128929 570244777 /nfs/dbraw/zinc/24/47/77/570244777.db2.gz DFDWOPWTZNGAMX-UHFFFAOYSA-N -1 1 380.513 5.025 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2CNc2ccc(Cl)cc2)cc1 ZINC000001176370 570254416 /nfs/dbraw/zinc/25/44/16/570254416.db2.gz RLLQUONXALBZSV-UHFFFAOYSA-N -1 1 386.904 5.061 50 0 GKAAMM CC(=O)C(=C([O-])c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21 ZINC000100833007 570278227 /nfs/dbraw/zinc/27/82/27/570278227.db2.gz PYEVAXSVSVWERE-NRFANRHFSA-N -1 1 376.452 5.510 50 0 GKAAMM C[C@H]1CCc2oc3ccc([N-]S(=O)(=O)c4ccc(Cl)cc4)cc3c2C1 ZINC000004660835 570390167 /nfs/dbraw/zinc/39/01/67/570390167.db2.gz ZJGUSYLBLNYGPA-LBPRGKRZSA-N -1 1 375.877 5.012 50 0 GKAAMM Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(-c3cc4ccccc4[nH]3)cc2)c1 ZINC000033025759 570399697 /nfs/dbraw/zinc/39/96/97/570399697.db2.gz KNKYHHWCGCFBMM-UHFFFAOYSA-N -1 1 376.481 5.253 50 0 GKAAMM Cc1cc2nc(-c3cc(NC(=O)c4ccc(Cl)cc4)ccc3[O-])oc2cc1C ZINC000004837948 570410079 /nfs/dbraw/zinc/41/00/79/570410079.db2.gz QZZPEKLTRPAXHB-UHFFFAOYSA-N -1 1 392.842 5.723 50 0 GKAAMM COc1ccc(Cl)cc1C(=O)Nc1ccc([O-])c(-c2nc3ccccc3o2)c1 ZINC000005094699 570428877 /nfs/dbraw/zinc/42/88/77/570428877.db2.gz PNMLZCNKHWVQAC-UHFFFAOYSA-N -1 1 394.814 5.115 50 0 GKAAMM O=c1cc(OCc2ccc(Cl)cc2)cc2oc(-c3ccccc3)cc([O-])c1-2 ZINC000005528246 570444469 /nfs/dbraw/zinc/44/44/69/570444469.db2.gz GHWSFZWNRGXXRZ-UHFFFAOYSA-N -1 1 378.811 5.398 50 0 biogenic GKAAMM O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)cc3)cc([O-])c12 ZINC000005528246 570444471 /nfs/dbraw/zinc/44/44/71/570444471.db2.gz GHWSFZWNRGXXRZ-UHFFFAOYSA-N -1 1 378.811 5.398 50 0 biogenic GKAAMM CCCOc1cccc(-c2cc(-c3n[n-]c(=S)n3CC)c3ccccc3n2)c1 ZINC000006204736 570471950 /nfs/dbraw/zinc/47/19/50/570471950.db2.gz CNWLSQHCOWUMBV-UHFFFAOYSA-N -1 1 390.512 5.632 50 0 GKAAMM O=C([O-])c1ccc(-c2nc(-c3cnc4ccccc4c3)c(-c3ccccc3)[nH]2)cc1 ZINC000002355789 570475611 /nfs/dbraw/zinc/47/56/11/570475611.db2.gz HZSBKRVIJVNFML-UHFFFAOYSA-N -1 1 391.430 5.657 50 0 GKAAMM O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccc(Cl)c(Cl)c1 ZINC000005172332 570541578 /nfs/dbraw/zinc/54/15/78/570541578.db2.gz JUGAPPHYJLKVCE-UHFFFAOYSA-N -1 1 399.233 5.760 50 0 GKAAMM O=S(=O)([N-]c1cccc2ccccc21)c1ccc(Oc2ccccc2)cc1 ZINC000001021475 570546654 /nfs/dbraw/zinc/54/66/54/570546654.db2.gz ATRKNRMBXCGGIZ-UHFFFAOYSA-N -1 1 375.449 5.433 50 0 GKAAMM COc1ccc2c(c1)[C@@H](C(C(C)=O)=C([O-])c1ccc(F)cc1)c1ccccc1O2 ZINC000036108137 570560791 /nfs/dbraw/zinc/56/07/91/570560791.db2.gz OYEXVKZVJRZALD-PKTZIBPZSA-N -1 1 390.410 5.160 50 0 GKAAMM O=c1nc([C@@H]2CSc3ccccc3O2)[n-]c2scc(-c3ccc(F)cc3)c21 ZINC000225663119 570599605 /nfs/dbraw/zinc/59/96/05/570599605.db2.gz DTRGPBAHDSMQOO-HNNXBMFYSA-N -1 1 396.468 5.017 50 0 GKAAMM CCCCCN(CCCCC)c1ccc(C(=O)c2ccccc2C(=O)[O-])c(O)c1 ZINC000002288995 570648504 /nfs/dbraw/zinc/64/85/04/570648504.db2.gz FHHJEXZQGLHKOT-UHFFFAOYSA-N -1 1 397.515 5.508 50 0 GKAAMM O=S(=O)([N-]c1ccc(-c2cc3ccccc3[nH]2)cc1)c1cccc(Cl)c1 ZINC000033025740 570660527 /nfs/dbraw/zinc/66/05/27/570660527.db2.gz XXQJRFSLNDROSC-UHFFFAOYSA-N -1 1 382.872 5.289 50 0 GKAAMM Cc1cccc(S(=O)(=O)[N-]c2ccc(-c3cc4cc(Cl)ccc4[nH]3)cc2)c1 ZINC000033025803 570660567 /nfs/dbraw/zinc/66/05/67/570660567.db2.gz JRHJVWSKYYRADH-UHFFFAOYSA-N -1 1 396.899 5.598 50 0 GKAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc4cc(F)ccc4[nH]3)cc2)cc1 ZINC000033025818 570660615 /nfs/dbraw/zinc/66/06/15/570660615.db2.gz FYQUYSBMERSAKW-UHFFFAOYSA-N -1 1 380.444 5.083 50 0 GKAAMM Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)c1 ZINC000033124027 570815988 /nfs/dbraw/zinc/81/59/88/570815988.db2.gz ZWVLNCJFVPRCAC-UHFFFAOYSA-N -1 1 394.521 5.381 50 0 GKAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(-c3nc4ccccc4s3)cc2)c1 ZINC000033124005 570816051 /nfs/dbraw/zinc/81/60/51/570816051.db2.gz LJGTWXKHDTZSRD-UHFFFAOYSA-N -1 1 394.521 5.381 50 0 GKAAMM CSc1ccccc1-c1nnc([N-]C(=O)c2cc(Cl)sc2Cl)o1 ZINC000004585570 570918944 /nfs/dbraw/zinc/91/89/44/570918944.db2.gz QZDIOAWTBYXHHQ-UHFFFAOYSA-N -1 1 386.285 5.079 50 0 GKAAMM Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2C=C2SC(=S)[N-]C2=O)c1 ZINC000017179732 570942880 /nfs/dbraw/zinc/94/28/80/570942880.db2.gz NHWNTGVVCVJWSW-WQRHYEAKSA-N -1 1 391.521 5.485 50 0 GKAAMM Cc1ccccc1S(=O)(=O)[N-]c1ccc(-c2nc3ccccc3s2)cc1C ZINC000013346748 210058504 /nfs/dbraw/zinc/05/85/04/210058504.db2.gz HVJHWVAVKZWRKS-UHFFFAOYSA-N -1 1 394.521 5.381 50 0 GKAAMM Cc1cc2nc(-c3cc(NC(=O)/C=C/c4ccccc4)ccc3[O-])oc2cc1C ZINC000001208090 209315343 /nfs/dbraw/zinc/31/53/43/209315343.db2.gz VRZVJORBAUZXOY-DHZHZOJOSA-N -1 1 384.435 5.469 50 0 GKAAMM CCc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3[O-])nc2c1 ZINC000001207861 209314689 /nfs/dbraw/zinc/31/46/89/209314689.db2.gz ZNWSYLZIDKCAFJ-UHFFFAOYSA-N -1 1 398.418 5.761 50 0 GKAAMM O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1 ZINC000001206064 209313541 /nfs/dbraw/zinc/31/35/41/209313541.db2.gz MUHLAQLYCCSEFS-KPKJPENVSA-N -1 1 390.826 5.506 50 0 GKAAMM CC(C)C[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 ZINC000253397976 209216683 /nfs/dbraw/zinc/21/66/83/209216683.db2.gz BUGUTLLRHIOHAD-ZDUSSCGKSA-N -1 1 398.842 5.258 50 0 biogenic GKAAMM CC(C)C[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(-c4ccc(Cl)cc4)coc-3c21 ZINC000253397976 209216686 /nfs/dbraw/zinc/21/66/86/209216686.db2.gz BUGUTLLRHIOHAD-ZDUSSCGKSA-N -1 1 398.842 5.258 50 0 biogenic GKAAMM Cc1cccc2c(C)nc([N-]c3nc4c(c(-c5ccccc5)n3)CCCC4)nc12 ZINC000001459771 212246127 /nfs/dbraw/zinc/24/61/27/212246127.db2.gz BIWUNSKSPYPLSV-UHFFFAOYSA-N -1 1 381.483 5.326 50 0 GKAAMM Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1[N-]S(=O)(=O)c1ccccc1 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