smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(\C)CCc1c(=O)c(CCC=C(C)C)c([O-])c2c(O)cc(-c3ccc(O)cc3O)oc1-2 ZINC000095485988 291552081 /nfs/dbraw/zinc/55/20/81/291552081.db2.gz KVXZTNATWLMBKO-FZSIALSZSA-N -1 1 450.531 6.080 1 0 biogenic,in-vitro JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1O[C@H](C(C)(C)O)[C@H]2O ZINC000059586817 560082952 /nfs/dbraw/zinc/08/29/52/560082952.db2.gz GWBZVNGRQCWHRS-ZEZDXWPOSA-N -1 1 492.612 5.681 1 0 biogenic,in-vitro JKAFMM CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@H](c1cc(O)c3c(c1)C=CC(C)(C)O3)O2 ZINC000013358293 560214851 /nfs/dbraw/zinc/21/48/51/560214851.db2.gz XESZEJDJGPNKIH-XMMPIXPASA-N -1 1 490.596 6.712 1 0 biogenic,in-vitro JKAFMM C/C1=C/CC[C@@]2(C)Cc3c([O-])c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000015210172 571736039 /nfs/dbraw/zinc/73/60/39/571736039.db2.gz JIUCFHYHXVNZMU-SJCNGOLESA-N -1 1 454.607 6.241 1 0 endogenous,in-man JKAFMM Cc1cc(S(=O)(=O)Nc2nc3ccccc3nc2-c2ccc(Cl)cc2)c([S-])cc1Cl ZINC000001663289 562923121 /nfs/dbraw/zinc/92/31/21/562923121.db2.gz LPXHZSBXBCYGMB-UHFFFAOYSA-N -1 1 476.410 6.002 1 0 JKAFMM O=[P@]([O-])(O)C(Cc1ccc(Cl)cc1)(Cc1ccc(Cl)cc1)c1cccc2ccccc21 ZINC000003825144 562929443 /nfs/dbraw/zinc/92/94/43/562929443.db2.gz JQBLIOYSWAGJMM-UHFFFAOYSA-N -1 1 471.320 7.005 1 0 JKAFMM NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCC(=O)[O-])cc(Br)c3[O-])c(Cc3ccccc3)c2c1 ZINC000003976531 562931382 /nfs/dbraw/zinc/93/13/82/562931382.db2.gz NDTNHGKZDUSWEQ-UHFFFAOYSA-N -1 1 492.373 5.195 1 0 JKAFMM COc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(COc4ccc5ccccc5c4)nc3c2)cc1 ZINC000006181566 562937089 /nfs/dbraw/zinc/93/70/89/562937089.db2.gz ZSFLWXBXMUCGLO-UHFFFAOYSA-N -1 1 459.527 5.105 3 0 aggregator JKAFMM Cc1cccc(-c2cccc(S(=O)(=O)[N-]c3cc4c(Cl)n[nH]c4c(NCC(C)C)c3)c2)c1 ZINC000013531415 562972249 /nfs/dbraw/zinc/97/22/49/562972249.db2.gz RNPQITLITGESCR-UHFFFAOYSA-N -1 1 469.010 6.060 1 0 JKAFMM CC1(c2nc(CCC34CC5CC(CC(C5)C3)C4)c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]2)CCCCC1 ZINC000013674744 562983108 /nfs/dbraw/zinc/98/31/08/562983108.db2.gz SENALJXYBWJQJJ-UHFFFAOYSA-N -1 1 489.660 6.731 1 0 JKAFMM Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2cccc(CC(=O)[O-])c2)[nH]1 ZINC000013674707 562983169 /nfs/dbraw/zinc/98/31/69/562983169.db2.gz UAUAYXKIQBNMBX-UHFFFAOYSA-N -1 1 497.639 6.414 1 0 JKAFMM COc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1OC ZINC000013677568 562983689 /nfs/dbraw/zinc/98/36/89/562983689.db2.gz VXAKKMBLHZDRKT-UHFFFAOYSA-N -1 1 451.375 5.285 1 0 JKAFMM CC(C)C[C@@H](c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761725 562990188 /nfs/dbraw/zinc/99/01/88/562990188.db2.gz CRLAZEJKYYXLGP-QHCPKHFHSA-N -1 1 496.629 5.378 1 0 JKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)cc1Cl ZINC000013830354 562999159 /nfs/dbraw/zinc/99/91/59/562999159.db2.gz NBNXKKDPHRJHFE-UHFFFAOYSA-N -1 1 460.700 6.378 3 0 JKAFMM O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc([O-])c(Br)c2)=C1Cl ZINC000014688737 563006259 /nfs/dbraw/zinc/00/62/59/563006259.db2.gz ABZNNBUYUUXCNH-NSIKDUERSA-N -1 1 472.516 5.171 1 0 JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C=C2 ZINC000014711733 563006282 /nfs/dbraw/zinc/00/62/82/563006282.db2.gz CVRQUKAFPCFUQW-MHZLTWQESA-N -1 1 458.598 7.300 1 0 biogenic,in-vitro JKAFMM CC[NH+](CC)CCC/C=C\c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964846 563008847 /nfs/dbraw/zinc/00/88/47/563008847.db2.gz NMAZHERCXXOERD-MLPAPPSSSA-N -1 1 470.635 5.200 1 0 JKAFMM CCCCCCOP(=O)(OCCCCCC)C(Cl)(Cl)[P@@](=O)([O-])OCCCCCC ZINC000026402546 563027692 /nfs/dbraw/zinc/02/76/92/563027692.db2.gz OMMUDELGJFGZJO-UHFFFAOYSA-N -1 1 497.377 8.245 1 0 JKAFMM C[C@@](CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)(OCC(=O)[O-])c1ccccc1 ZINC000026647247 563031874 /nfs/dbraw/zinc/03/18/74/563031874.db2.gz VVJIKXBYSLHFIH-IZLXSDGUSA-N -1 1 479.020 5.064 1 0 JKAFMM CCCc1c(Cl)c(Cl)ccc1OC[C@@H](O)COc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000027201772 563041441 /nfs/dbraw/zinc/04/14/41/563041441.db2.gz HOMBGUXSXALJTI-FVOVHSBVSA-N -1 1 498.453 6.094 1 0 JKAFMM CCCc1c(Cl)c(Cl)ccc1OCCCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000027210161 563041935 /nfs/dbraw/zinc/04/19/35/563041935.db2.gz GLUUXTACYRATCD-UYRXBGFRSA-N -1 1 466.386 6.118 1 0 JKAFMM Cn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)[n-]c2=O)cc1=O ZINC000027313998 563042642 /nfs/dbraw/zinc/04/26/42/563042642.db2.gz WFQWFYMRSSXQRP-UHFFFAOYSA-N -1 1 486.037 5.028 1 0 JKAFMM CCOC(=O)C(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)=C([O-])c1ccccc1 ZINC000027519275 563044690 /nfs/dbraw/zinc/04/46/90/563044690.db2.gz RFMAKZPGBPWJPA-SFHVURJKSA-N -1 1 492.442 5.297 1 0 JKAFMM C[S@@](=O)c1cc(Cl)cc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1[O-] ZINC000027525593 563045451 /nfs/dbraw/zinc/04/54/51/563045451.db2.gz FAGDJFOESXFUBM-HKBQPEDESA-N -1 1 473.982 5.667 1 0 JKAFMM CS[C@H]1Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc([O-])cc4)cc3)c3cccc1c23 ZINC000027738399 563051008 /nfs/dbraw/zinc/05/10/08/563051008.db2.gz XGYQKTIKFRTZAQ-AREMUKBSSA-N -1 1 476.623 5.802 1 0 JKAFMM O=C([O-])C[C@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028345118 563060685 /nfs/dbraw/zinc/06/06/85/563060685.db2.gz FJGNOYWWYBUMAR-AREMUKBSSA-N -1 1 459.521 5.602 1 0 JKAFMM O=C([O-])C[C@@H](c1c[nH]cn1)N(CCc1ccc(F)cc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028345125 563060729 /nfs/dbraw/zinc/06/07/29/563060729.db2.gz FJGNOYWWYBUMAR-SANMLTNESA-N -1 1 459.521 5.602 1 0 JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc(=O)c2c([O-])cc(-c3ccccc3)oc-2c1 ZINC000028475619 563065898 /nfs/dbraw/zinc/06/58/98/563065898.db2.gz CFAWKYSLNUSDHM-JZLCUUEVSA-N -1 1 458.598 7.964 1 0 JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000028475619 563065900 /nfs/dbraw/zinc/06/59/00/563065900.db2.gz CFAWKYSLNUSDHM-JZLCUUEVSA-N -1 1 458.598 7.964 1 0 JKAFMM O=S(=O)(Nc1ccc(Oc2ccc(Cl)cc2[O-])c(Cl)c1)c1ccc2ccccc2c1 ZINC000028563013 563068883 /nfs/dbraw/zinc/06/88/83/563068883.db2.gz RNRMSZOJNYPGJK-UHFFFAOYSA-N -1 1 460.338 6.445 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1ccc2[nH]c(-c3cccc(-c4ccc(Cl)c(Cl)c4)n3)nc2c1 ZINC000028570254 563070682 /nfs/dbraw/zinc/07/06/82/563070682.db2.gz NAZMFMNJGANGHD-OCKHKDLRSA-N -1 1 483.405 6.928 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1ccc2nc(-c3cccc(-c4ccc(Cl)c(Cl)c4)n3)[nH]c2c1 ZINC000028570254 563070686 /nfs/dbraw/zinc/07/06/86/563070686.db2.gz NAZMFMNJGANGHD-OCKHKDLRSA-N -1 1 483.405 6.928 1 0 JKAFMM CN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccc(-c2ccccc2)c1 ZINC000028572569 563071324 /nfs/dbraw/zinc/07/13/24/563071324.db2.gz LXRNYNTVSJZPTD-UHFFFAOYSA-N -1 1 489.437 5.491 1 0 JKAFMM CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C=C([P@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000028760230 563078126 /nfs/dbraw/zinc/07/81/26/563078126.db2.gz NQPRMLZAGJVYPH-AUKZVGPFSA-N -1 1 463.599 5.882 1 0 JKAFMM CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4C=C([P@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C ZINC000028760226 563078149 /nfs/dbraw/zinc/07/81/49/563078149.db2.gz NQPRMLZAGJVYPH-QQINFNOISA-N -1 1 463.599 5.882 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccco1 ZINC000028822833 563081271 /nfs/dbraw/zinc/08/12/71/563081271.db2.gz QOMBLUTXKHNIKS-ZROIWOOFSA-N -1 1 467.519 6.106 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1SCc1cccs1 ZINC000028822830 563081298 /nfs/dbraw/zinc/08/12/98/563081298.db2.gz DXIVTMMSXYUHFB-ZHZULCJRSA-N -1 1 491.688 7.222 1 0 JKAFMM COc1ccc(CCCSc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862839 563083357 /nfs/dbraw/zinc/08/33/57/563083357.db2.gz BVOQLCJSRMHJQY-AWEZNQCLSA-N -1 1 463.430 6.270 1 0 JKAFMM COc1ccc(COCCSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028863010 563083447 /nfs/dbraw/zinc/08/34/47/563083447.db2.gz YEPKQWDTDDIEQL-UHFFFAOYSA-N -1 1 465.402 5.293 1 0 JKAFMM CC[C@H](OC(=O)C(C)(C)C)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029232151 563099137 /nfs/dbraw/zinc/09/91/37/563099137.db2.gz SEHRHBLJNSKXNJ-ZDUSSCGKSA-N -1 1 481.496 5.708 1 0 JKAFMM O=C1C[C@H](c2nnn[n-]2)Oc2cc(C=Cc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029410174 563103146 /nfs/dbraw/zinc/10/31/46/563103146.db2.gz GFVXVMKTTLRFSJ-HBIFQHOTSA-N -1 1 475.508 5.204 1 0 JKAFMM O=C1C[C@H](c2nn[n-]n2)Oc2cc(C=Cc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029410174 563103148 /nfs/dbraw/zinc/10/31/48/563103148.db2.gz GFVXVMKTTLRFSJ-HBIFQHOTSA-N -1 1 475.508 5.204 1 0 JKAFMM Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCC(=O)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000029549484 563106193 /nfs/dbraw/zinc/10/61/93/563106193.db2.gz DIPUNHGWTPKOQD-NDENLUEZSA-N -1 1 486.471 5.808 1 0 JKAFMM CC[C@H](C)C(=O)c1c([O-])c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@](C)(CCC=C(C)C)C=C2 ZINC000034187408 563112535 /nfs/dbraw/zinc/11/25/35/563112535.db2.gz GEYVIFNRNUBPHZ-WWOZWPLTSA-N -1 1 472.581 7.305 1 0 in-vivo JKAFMM CCCCN(Cc1cc(Cl)c(O)c(OC)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946799 563117569 /nfs/dbraw/zinc/11/75/69/563117569.db2.gz ZFFZFXPMACXICV-UHFFFAOYSA-N -1 1 485.852 6.173 1 0 JKAFMM COc1ccc(-c2ccc(OCCN3CCC[C@H]3C(=O)[O-])c(Sc3cccc(F)c3)c2)cc1 ZINC000036143405 563122748 /nfs/dbraw/zinc/12/27/48/563122748.db2.gz LFGBKELOWUQGSN-QHCPKHFHSA-N -1 1 467.562 5.580 1 0 JKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@@H](COCc1ccccc1)c1ccccc1 ZINC000038149605 563131955 /nfs/dbraw/zinc/13/19/55/563131955.db2.gz DHVMIPXODCJNOG-QHCPKHFHSA-N -1 1 497.479 6.783 1 0 JKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1Cl)[C@](CC)(C(=O)OC)c1ccccc1 ZINC000038149620 563131982 /nfs/dbraw/zinc/13/19/82/563131982.db2.gz PDENOBIOQDVWAN-IBGZPJMESA-N -1 1 497.863 5.957 1 0 JKAFMM Nc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1-c1c(O)ccc2ccccc21 ZINC000040405306 563140054 /nfs/dbraw/zinc/14/00/54/563140054.db2.gz FEDJAYSNJABAMC-UHFFFAOYSA-N -1 1 459.354 5.902 1 0 JKAFMM COc1ccc(C(=O)CSc2nc(Cc3c(Cl)cccc3Cl)c(C(C)C)c(=O)[n-]2)cc1 ZINC000040874696 563152025 /nfs/dbraw/zinc/15/20/25/563152025.db2.gz WWDRLFCIWZLMKD-UHFFFAOYSA-N -1 1 477.413 5.775 1 0 JKAFMM O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccc([O-])c(C(F)(F)F)c2)on1 ZINC000045256446 563182719 /nfs/dbraw/zinc/18/27/19/563182719.db2.gz XNRCVUNDPYXLGY-RTBURBONSA-N -1 1 470.491 6.145 1 0 JKAFMM O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[n-]1)Nc1ccc(Cl)c(Cl)c1 ZINC000045350261 563191775 /nfs/dbraw/zinc/19/17/75/563191775.db2.gz OWZFSZAHIGVFAM-UHFFFAOYSA-N -1 1 489.211 5.705 1 0 JKAFMM O=c1[nH]c2cccc(Oc3ccc([N-]S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)cc3)c2[nH]1 ZINC000045367755 563193324 /nfs/dbraw/zinc/19/33/24/563193324.db2.gz IDPWBWIJHPPEBV-UHFFFAOYSA-N -1 1 483.855 5.122 1 0 JKAFMM CC(C)CC[C@H](c1ccc(C2CC2)nc1)[N@H+]1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045391209 563195077 /nfs/dbraw/zinc/19/50/77/563195077.db2.gz NLPKEMPUTDFBIP-BAEUJYSMSA-N -1 1 488.594 7.383 1 0 JKAFMM O=C([O-])COc1cccc2c1CC[C@@H](Cc1c[nH]c(C(c3ccccc3)c3ccccc3)n1)C2 ZINC000049583189 563203065 /nfs/dbraw/zinc/20/30/65/563203065.db2.gz GFVOZAMRAFUEHJ-HYBUGGRVSA-N -1 1 452.554 5.329 1 0 JKAFMM CCN(CC)c1ccc(Nc2ccc(CCc3ccc(Cl)c(Cl)c3)cc2)c(C(=O)[O-])c1 ZINC000053174582 563205169 /nfs/dbraw/zinc/20/51/69/563205169.db2.gz RCCPEEUZXXTVQG-UHFFFAOYSA-N -1 1 457.401 7.067 1 0 JKAFMM O=C([O-])c1c(F)cccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000053294121 563205583 /nfs/dbraw/zinc/20/55/83/563205583.db2.gz FHDXWXJVGRMTTN-UHFFFAOYSA-N -1 1 489.830 5.789 1 0 JKAFMM C/C1=C/CC[C@]2(C)Cc3c([O-])c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000230066600 571852650 /nfs/dbraw/zinc/85/26/50/571852650.db2.gz JIUCFHYHXVNZMU-AYFHIHRZSA-N -1 1 454.607 6.241 1 0 endogenous,in-man JKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2 ZINC000100763837 581101531 /nfs/dbraw/zinc/10/15/31/581101531.db2.gz NTSFRQDTBDVECR-VWLOTQADSA-N -1 1 493.625 5.488 1 0 JKAFMM O=C(Cc1ccccc1)Nc1cccc([C@H](c2c(=O)oc3c(c2[O-])CCCCCC3)C2CC2)c1 ZINC000100712731 581101855 /nfs/dbraw/zinc/10/18/55/581101855.db2.gz TXPXYYZHXXMCQU-AREMUKBSSA-N -1 1 457.570 5.728 1 0 JKAFMM CC(C)=CCc1c(C)c(CC=C(C)C)c2c(c1O)C(=O)c1c(O)cc([O-])c(CC=C(C)C)c1C2 ZINC000013606530 291563238 /nfs/dbraw/zinc/56/32/38/291563238.db2.gz BYQNZJZELQIDNF-UHFFFAOYSA-N -1 1 460.614 6.773 1 0 biogenic,in-vitro JKAFMM CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)c1c(O)cc(C)c(CC=C(C)C)c1C2 ZINC000015267608 291563246 /nfs/dbraw/zinc/56/32/46/291563246.db2.gz CBWLCTQTZYZJJO-UHFFFAOYSA-N -1 1 460.614 6.773 1 0 biogenic,in-vitro JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1OC(C)(C)CC2 ZINC000014711739 560224715 /nfs/dbraw/zinc/22/47/15/560224715.db2.gz MRPHVGHSSGBDCB-MHZLTWQESA-N -1 1 460.614 7.220 1 0 biogenic,in-vitro JKAFMM COc1ccc(-c2sc3cc(OC)ccc3c2C(=O)c2cc(OC)c([O-])c(OC)c2)cc1 ZINC000000839180 562919296 /nfs/dbraw/zinc/91/92/96/562919296.db2.gz YXSAHQKJJJZQQK-UHFFFAOYSA-N -1 1 450.512 5.539 1 0 JKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CC[C@@H](Cc2ccc(OCc4ccccc4)cc2)O3)S1 ZINC000003786889 562928047 /nfs/dbraw/zinc/92/80/47/562928047.db2.gz MMRAKHZTDKTXGB-UKILVPOCSA-N -1 1 459.567 5.096 1 0 JKAFMM COc1cccc(Oc2ccc(-c3cnc4c(-c5nnn[n-]5)cnn4c3C3CCCCC3)cc2)c1 ZINC000003927992 562929997 /nfs/dbraw/zinc/92/99/97/562929997.db2.gz RONJSBADDDLNNI-UHFFFAOYSA-N -1 1 467.533 5.425 1 0 JKAFMM COc1cccc(Oc2ccc(-c3cnc4c(-c5nn[n-]n5)cnn4c3C3CCCCC3)cc2)c1 ZINC000003927992 562929999 /nfs/dbraw/zinc/92/99/99/562929999.db2.gz RONJSBADDDLNNI-UHFFFAOYSA-N -1 1 467.533 5.425 1 0 JKAFMM O=C([O-])c1ccc2c(c1)[C@@H](SCCN1CCN(c3ccc(F)cc3)CC1)c1ccccc1CO2 ZINC000004628931 562933506 /nfs/dbraw/zinc/93/35/06/562933506.db2.gz RDVZRVWKUVTRIW-SANMLTNESA-N -1 1 478.589 5.061 1 0 JKAFMM COc1cc(/C=C/C(=O)Nc2ccc([O-])c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1 ZINC000013439076 562962756 /nfs/dbraw/zinc/96/27/56/562962756.db2.gz HXTHOZHVVHLUTL-KPKJPENVSA-N -1 1 481.976 6.417 1 0 JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1O[C@H](C(C)(C)O)C2 ZINC000013461720 562965206 /nfs/dbraw/zinc/96/52/06/562965206.db2.gz GUOZFKYIHZVTRA-SVBPBHIXSA-N -1 1 476.613 6.191 1 0 biogenic,in-vitro JKAFMM O=S(=O)([N-]c1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)c1ccccc1 ZINC000013560450 562975318 /nfs/dbraw/zinc/97/53/18/562975318.db2.gz BDKOCMNWFUTONP-UHFFFAOYSA-N -1 1 455.539 5.747 1 0 JKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CNC(=O)N3c2c(Cl)cccc2Cl)cc1 ZINC000013588793 562977750 /nfs/dbraw/zinc/97/77/50/562977750.db2.gz CIMIWWVPTZRFJT-UHFFFAOYSA-N -1 1 462.358 5.464 1 0 JKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(-c3ccccc3)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674686 562983026 /nfs/dbraw/zinc/98/30/26/562983026.db2.gz YNIDWYLBKQOAHI-UHFFFAOYSA-N -1 1 469.585 6.176 1 0 JKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(-c3ccc4ccccc4c3)nc2CC2CCCCCC2)c1 ZINC000013674677 562983054 /nfs/dbraw/zinc/98/30/54/562983054.db2.gz SSZISSZLYNGXCI-UHFFFAOYSA-N -1 1 467.569 6.693 1 0 JKAFMM CCCCOc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000013677553 562983692 /nfs/dbraw/zinc/98/36/92/562983692.db2.gz IOIZSBXRBDVPLT-UHFFFAOYSA-N -1 1 463.430 6.447 1 0 JKAFMM CC(C)c1cccc(C(C)C)c1NS(=O)(=O)[N-]C(=O)NC(c1ccccc1)c1ccccc1 ZINC000013747433 562988344 /nfs/dbraw/zinc/98/83/44/562988344.db2.gz WCPOOEPYHBKGHF-UHFFFAOYSA-N -1 1 465.619 5.679 1 0 JKAFMM CCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000013760700 562989474 /nfs/dbraw/zinc/98/94/74/562989474.db2.gz RFMPGSOUMMXPDA-UHFFFAOYSA-N -1 1 470.554 5.741 1 0 JKAFMM COCCOCOc1ccc(Cc2cccc(-c3c([O-])[nH]c4cc(Cl)ccc4c3=O)c2)cc1 ZINC000013775727 562990799 /nfs/dbraw/zinc/99/07/99/562990799.db2.gz KCPGVVWDVXRNMS-UHFFFAOYSA-N -1 1 465.933 5.144 1 0 JKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1cc(Cl)cc(Cl)c1 ZINC000013830473 562999242 /nfs/dbraw/zinc/99/92/42/562999242.db2.gz AYSGADRWJBYRMA-UHFFFAOYSA-N -1 1 460.700 6.378 1 0 JKAFMM c1nc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCc3nn[n-]n3)c2)o1 ZINC000013834184 563000853 /nfs/dbraw/zinc/00/08/53/563000853.db2.gz GKFVMIJTBWZDAE-UHFFFAOYSA-N -1 1 462.469 5.423 1 0 JKAFMM CC(=O)Oc1c(Cl)c(C)c(C=O)c([O-])c1C/C=C(\C)CC/C=C(\C)[C@@H]1CC(=O)C(C)(C)O1 ZINC000013835903 563001506 /nfs/dbraw/zinc/00/15/06/563001506.db2.gz LDJPJTGWMMJZBK-QOQZTVCNSA-N -1 1 462.970 5.444 1 0 JKAFMM CC(C)=CCC1=C([O-])C2=C(O)C(=O)C(c3ccc4c(c3)OC(C)(C)C=C4)OC2=C(CC=C(C)C)C1=O ZINC000015147561 563011316 /nfs/dbraw/zinc/01/13/16/563011316.db2.gz GKELGBDDLUFHJZ-UHFFFAOYSA-N -1 1 488.580 6.778 1 0 JKAFMM C[C@](CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)(OCC(=O)[O-])c1ccccc1 ZINC000026647243 563031897 /nfs/dbraw/zinc/03/18/97/563031897.db2.gz VVJIKXBYSLHFIH-WUFINQPMSA-N -1 1 479.020 5.064 1 0 JKAFMM CCCc1c(Cl)c(Cl)ccc1OCC(=O)COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000027201256 563041360 /nfs/dbraw/zinc/04/13/60/563041360.db2.gz PSLYTOXARVGSFM-GRSHGNNSSA-N -1 1 480.369 5.297 1 0 JKAFMM O=C(CCCCCCCSc1ncc(Cc2cccnc2)c(=O)[n-]1)c1ccc(Cl)cc1 ZINC000027311766 563042556 /nfs/dbraw/zinc/04/25/56/563042556.db2.gz AUJAAGXVEUDSQA-UHFFFAOYSA-N -1 1 456.011 5.725 1 0 JKAFMM CCCCn1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[n-]c2=O)cc1=O ZINC000027317060 563042706 /nfs/dbraw/zinc/04/27/06/563042706.db2.gz YTYAAWYKHMDVFG-UHFFFAOYSA-N -1 1 479.690 5.998 1 0 JKAFMM CCCc1c(OCc2ccc(C(=O)[O-])cc2OC)cc2oc(-c3ccccc3)cc(O)c-2c1=O ZINC000027900778 563053333 /nfs/dbraw/zinc/05/33/33/563053333.db2.gz NNCUHWFYVMVSQO-UHFFFAOYSA-N -1 1 460.482 5.404 1 0 JKAFMM O=S(=O)(c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[n-]1)C(F)(F)C(F)F ZINC000028221502 563057930 /nfs/dbraw/zinc/05/79/30/563057930.db2.gz NPLCWYRFONYLOL-UHFFFAOYSA-N -1 1 453.244 5.682 1 0 JKAFMM O=C([O-])C[C@H](c1c[nH]cn1)N(CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028335607 563059903 /nfs/dbraw/zinc/05/99/03/563059903.db2.gz MARYRVHUZOQJMX-MUUNZHRXSA-N -1 1 469.585 6.243 1 0 JKAFMM CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(C=C5SC(=S)[N-]C5=O)ccc4[nH]3)n2)cc1 ZINC000028569896 563070584 /nfs/dbraw/zinc/07/05/84/563070584.db2.gz NZXMFZQTEQUMCO-HMAPJEAMSA-N -1 1 470.623 6.919 1 0 JKAFMM CC(C)(C)c1ccc(-c2cccc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)n2)cc1 ZINC000028569896 563070586 /nfs/dbraw/zinc/07/05/86/563070586.db2.gz NZXMFZQTEQUMCO-HMAPJEAMSA-N -1 1 470.623 6.919 1 0 JKAFMM O=C([O-])C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(F)c(F)c1 ZINC000028570694 563070787 /nfs/dbraw/zinc/07/07/87/563070787.db2.gz QCZXVUVLNOHNFI-KRWDZBQOSA-N -1 1 457.546 5.151 1 0 JKAFMM Cn1nc(C(F)(F)F)c(C=C2SC(=S)[N-]C2=O)c1SCc1ccc(C(C)(C)C)cc1 ZINC000028822810 563081306 /nfs/dbraw/zinc/08/13/06/563081306.db2.gz RRSAHIMLNSKPGX-ZROIWOOFSA-N -1 1 471.595 6.358 1 0 JKAFMM COc1ccc(/C=C/CSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862953 563083323 /nfs/dbraw/zinc/08/33/23/563083323.db2.gz KRAJUEMIMAQAIZ-VBROQKIQSA-N -1 1 461.414 6.351 1 0 JKAFMM CC(C)(C)OC(=O)COc1ccc([N-]S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000028954856 563088186 /nfs/dbraw/zinc/08/81/86/563088186.db2.gz HEIVHANJDJIHSZ-UHFFFAOYSA-N -1 1 499.429 5.246 1 0 JKAFMM CCc1c(Cc2ccc(-c3ccccc3)cc2)nc(SCC(=O)c2ccc(OC)cc2)[n-]c1=O ZINC000029058145 563093749 /nfs/dbraw/zinc/09/37/49/563093749.db2.gz GDWOTOJLRCQSQY-UHFFFAOYSA-N -1 1 470.594 5.574 1 0 JKAFMM O=C(CSc1nnc(Cc2ccccc2Nc2c(Cl)cccc2Cl)o1)c1ccc([O-])cc1 ZINC000029123147 563094152 /nfs/dbraw/zinc/09/41/52/563094152.db2.gz KDWFTKOWJRXLGE-UHFFFAOYSA-N -1 1 486.380 6.391 1 0 JKAFMM COc1cc2nc(-c3ccc(CP(=O)(OC(C)C)OC(C)C)cc3)[n-]c(=O)c2cc1OC ZINC000029223857 563098933 /nfs/dbraw/zinc/09/89/33/563098933.db2.gz LVOOBKKCMCJUNG-UHFFFAOYSA-N -1 1 460.467 5.150 1 0 JKAFMM CCCC(=O)O[C@H](CC)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029233232 563099127 /nfs/dbraw/zinc/09/91/27/563099127.db2.gz MTQQJHLHXICVDS-CYBMUJFWSA-N -1 1 467.469 5.050 1 0 JKAFMM CCCC(=O)O[C@@H](CC)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029233226 563099157 /nfs/dbraw/zinc/09/91/57/563099157.db2.gz MTQQJHLHXICVDS-ZDUSSCGKSA-N -1 1 467.469 5.050 1 0 JKAFMM CCn1c2ccccc2c2cc(S(=O)(=O)[N-]c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 ZINC000035064616 563118681 /nfs/dbraw/zinc/11/86/81/563118681.db2.gz MMPTXAFRKLNZPL-UHFFFAOYSA-N -1 1 486.437 6.653 1 0 JKAFMM COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3nc(Cc4ccccc4)[n-]c(=O)c32)cc1OC ZINC000036382510 563128161 /nfs/dbraw/zinc/12/81/61/563128161.db2.gz DWWNXGMDLNIROF-SANMLTNESA-N -1 1 476.532 5.817 1 0 JKAFMM COc1ccc([C@@H]2c3c(ccc4ccccc43)Oc3nc(CCc4ccccc4)[n-]c(=O)c32)cc1OC ZINC000038142903 563131424 /nfs/dbraw/zinc/13/14/24/563131424.db2.gz KNLOOSHRHMZRET-HHHXNRCGSA-N -1 1 490.559 6.011 1 0 JKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@H](C(=O)N1CCCCC1)c1ccccc1 ZINC000038149627 563132063 /nfs/dbraw/zinc/13/20/63/563132063.db2.gz WNWFTAJJMGMWDJ-FQEVSTJZSA-N -1 1 488.472 5.579 1 0 JKAFMM Clc1ccc([C@H](Cn2nnc(-c3ccccc3)n2)OCc2nnc([N-]c3ccccc3)o2)cc1 ZINC000040402578 563139648 /nfs/dbraw/zinc/13/96/48/563139648.db2.gz QVDCDPKIXBVEPW-NRFANRHFSA-N -1 1 473.924 5.078 1 0 JKAFMM CCOC(=O)C(=CNc1cc(Br)c([O-])c(Br)c1)c1ccc(Cl)cc1 ZINC000040408500 563140337 /nfs/dbraw/zinc/14/03/37/563140337.db2.gz MTYXOZOZSVZQSJ-LCYFTJDESA-N -1 1 475.564 5.587 1 0 JKAFMM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)[O-] ZINC000040422962 563142112 /nfs/dbraw/zinc/14/21/12/563142112.db2.gz APDFSHNXNLFEDO-QHCPKHFHSA-N -1 1 464.389 5.194 1 0 JKAFMM CC(=O)N(Cc1ccc(Cl)cc1)Cc1cc(Cl)ccc1Oc1ccc(Cl)cc1[O-] ZINC000040763225 563147989 /nfs/dbraw/zinc/14/79/89/563147989.db2.gz BRTHBDUJWOHVLY-UHFFFAOYSA-N -1 1 450.749 6.693 1 0 JKAFMM COc1cc([C@@H]2CC(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c([O-])cc3O2)cc(OC)c1O ZINC000040872507 563151402 /nfs/dbraw/zinc/15/14/02/563151402.db2.gz UPBJEHBYZUPVDF-JUALLIRVSA-N -1 1 468.546 5.762 1 0 JKAFMM CC[C@@H](C)c1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(F)cccc1Cl ZINC000040875066 563152099 /nfs/dbraw/zinc/15/20/99/563152099.db2.gz PREAJADVDJDUNM-CYBMUJFWSA-N -1 1 462.949 5.781 1 0 JKAFMM CC[C@H](C)c1c(=O)[n-]c(SCC(=O)c2ccc(OC)cc2)nc1Cc1c(F)cccc1Cl ZINC000040875590 563152329 /nfs/dbraw/zinc/15/23/29/563152329.db2.gz QMHOEAPWFQUWGY-AWEZNQCLSA-N -1 1 474.985 5.650 1 0 JKAFMM Fc1ccc(-c2ccc(-c3cnc4c(-c5nnn[n-]5)cnn4c3C3CCCCC3)cc2)cc1F ZINC000045253458 563182166 /nfs/dbraw/zinc/18/21/66/563182166.db2.gz WNDAUQJVKVVWEW-UHFFFAOYSA-N -1 1 457.488 5.569 1 0 JKAFMM Fc1ccc(-c2ccc(-c3cnc4c(-c5nn[n-]n5)cnn4c3C3CCCCC3)cc2)cc1F ZINC000045253458 563182167 /nfs/dbraw/zinc/18/21/67/563182167.db2.gz WNDAUQJVKVVWEW-UHFFFAOYSA-N -1 1 457.488 5.569 1 0 JKAFMM O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[n-]1)Nc1ccc(Br)cc1 ZINC000045347655 563191420 /nfs/dbraw/zinc/19/14/20/563191420.db2.gz BRTWHHMVAVFWAE-UHFFFAOYSA-N -1 1 499.217 5.161 1 0 JKAFMM O=c1[nH]c2cccc(Oc3cccc([N-]S(=O)(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)c2[nH]1 ZINC000045365457 563192997 /nfs/dbraw/zinc/19/29/97/563192997.db2.gz NYLDCXKBDXQHMN-UHFFFAOYSA-N -1 1 483.855 5.122 1 0 JKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)c3ccccc23)S1 ZINC000045366754 563193170 /nfs/dbraw/zinc/19/31/70/563193170.db2.gz RZDFIEAYANVAQZ-SFHVURJKSA-N -1 1 451.853 6.198 1 0 JKAFMM CCO[C@H](Cc1ccc(OCCN2CC=C(c3cc(Cl)ccc3Cl)CC2)cc1)C(=O)[O-] ZINC000045506158 563196376 /nfs/dbraw/zinc/19/63/76/563196376.db2.gz REVYCIWOXCOREK-HSZRJFAPSA-N -1 1 464.389 5.194 1 0 JKAFMM CC(C)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(C[P@](=O)([O-])O)ccc4[C@H]3CC[C@]12C)C(C)C ZINC000058507449 563206773 /nfs/dbraw/zinc/20/67/73/563206773.db2.gz PQHLUSICXULINZ-XCVFGXLCSA-N -1 1 461.583 5.482 1 0 JKAFMM O=C(Cc1ccccc1)Nc1cccc([C@@H](c2c(=O)oc3c(c2[O-])CCCCCC3)C2CC2)c1 ZINC000100712729 581101815 /nfs/dbraw/zinc/10/18/15/581101815.db2.gz TXPXYYZHXXMCQU-SANMLTNESA-N -1 1 457.570 5.728 1 0 JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O ZINC000014821552 291564199 /nfs/dbraw/zinc/56/41/99/291564199.db2.gz ABQFAJSGVWQVGF-MHZLTWQESA-N -1 1 476.613 7.036 1 0 JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c([O-])cc(O)c2c1C[C@H](c1ccc(O)cc1O)CC2=O ZINC000059586325 560083005 /nfs/dbraw/zinc/08/30/05/560083005.db2.gz RFNOJTZSINCNEU-CEZSKMAASA-N -1 1 490.640 7.383 1 0 biogenic,in-vitro JKAFMM O=C([O-])COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000001486497 562920215 /nfs/dbraw/zinc/92/02/15/562920215.db2.gz WVTUDMXKOFCUFN-XMMPIXPASA-N -1 1 454.526 5.809 1 0 JKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)CC[C@H](Cc2ccc(OCc4ccccc4)cc2)O3)S1 ZINC000001486591 562920272 /nfs/dbraw/zinc/92/02/72/562920272.db2.gz MMRAKHZTDKTXGB-NOZRDPDXSA-N -1 1 459.567 5.096 1 0 JKAFMM FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3nn[n-]n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1 ZINC000003798584 562928368 /nfs/dbraw/zinc/92/83/68/562928368.db2.gz LFFPDSZQTVWQEP-ICSRJNTNSA-N -1 1 485.432 5.160 1 0 JKAFMM COc1ccc([C@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F ZINC000003962015 562931080 /nfs/dbraw/zinc/93/10/80/562931080.db2.gz GJZSXEXGYRGEQC-SFHVURJKSA-N -1 1 469.582 5.020 1 0 JKAFMM O=c1c2ccccc2[n-]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004475147 562933455 /nfs/dbraw/zinc/93/34/55/562933455.db2.gz ITBAGYWFZWAHMB-DEOSSOPVSA-N -1 1 489.591 5.173 1 0 aggregator JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1O[C@@H](C(C)(C)O)C2 ZINC000013461722 562965197 /nfs/dbraw/zinc/96/51/97/562965197.db2.gz GUOZFKYIHZVTRA-RRPNLBNLSA-N -1 1 476.613 6.191 1 0 JKAFMM C[S@@](=O)c1ccc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)c(=O)[n-]2)cc1 ZINC000013474286 562966679 /nfs/dbraw/zinc/96/66/79/562966679.db2.gz AJNRSMOOOOIKIW-HKBQPEDESA-N -1 1 451.548 5.080 1 0 JKAFMM O=C1NCc2cc([N-]S(=O)(=O)c3cc(Cl)ccc3O)ccc2N1c1c(Cl)cccc1Cl ZINC000013588792 562977796 /nfs/dbraw/zinc/97/77/96/562977796.db2.gz YYZMTFWJCLCEEF-UHFFFAOYSA-N -1 1 498.775 5.515 1 0 JKAFMM COc1ccc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)c(OC)c1 ZINC000013677566 562983659 /nfs/dbraw/zinc/98/36/59/562983659.db2.gz KAXGKZPOWSRQIN-UHFFFAOYSA-N -1 1 451.375 5.285 1 0 JKAFMM CC(C)C[C@H](c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761726 562990220 /nfs/dbraw/zinc/99/02/20/562990220.db2.gz CRLAZEJKYYXLGP-HSZRJFAPSA-N -1 1 496.629 5.378 1 0 JKAFMM CCCCN(Cc1nn[n-]n1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1 ZINC000013794613 562992947 /nfs/dbraw/zinc/99/29/47/562992947.db2.gz YNQBTJXKWWZGGE-UHFFFAOYSA-N -1 1 487.450 5.149 1 0 JKAFMM CC[NH+](CC)CCC/C=C/c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964923 563008958 /nfs/dbraw/zinc/00/89/58/563008958.db2.gz NMAZHERCXXOERD-AWNIVKPZSA-N -1 1 470.635 5.200 1 0 JKAFMM CC[NH+](CC)CCCCCc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964938 563009127 /nfs/dbraw/zinc/00/91/27/563009127.db2.gz DPRJLBFCINVSSP-UHFFFAOYSA-N -1 1 472.651 5.119 1 0 JKAFMM CCCc1c(OCc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc(C(C)=O)c1OC(C)=O ZINC000026279216 563025309 /nfs/dbraw/zinc/02/53/09/563025309.db2.gz MVMUXHNLWUOYBS-MTJSOVHGSA-N -1 1 469.584 5.675 1 0 JKAFMM CSc1cccc(-c2nc(CCOc3ccc(C=C4SC(=O)[N-]C4=O)cc3)c(C)o2)c1 ZINC000026578074 563030987 /nfs/dbraw/zinc/03/09/87/563030987.db2.gz NKKDIUFSJAILBD-NDENLUEZSA-N -1 1 452.557 5.317 1 0 JKAFMM O=C([O-])CO[C@@H](CCc1ccccc1)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000026651135 563032100 /nfs/dbraw/zinc/03/21/00/563032100.db2.gz WMHJGQUTOTYOOZ-LMSSTIIKSA-N -1 1 493.047 5.150 1 0 JKAFMM CCCc1cc(Cl)c(Cl)cc1OC[C@@H](O)COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000027207781 563041807 /nfs/dbraw/zinc/04/18/07/563041807.db2.gz UMUZGUALUQPWQH-DZWVFDFXSA-N -1 1 482.385 5.089 1 0 JKAFMM CCCc1cc(Cl)c(Cl)cc1OC[C@H](O)COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000027207785 563041829 /nfs/dbraw/zinc/04/18/29/563041829.db2.gz UMUZGUALUQPWQH-ADFHHPQOSA-N -1 1 482.385 5.089 1 0 JKAFMM O=C(CCCCCCCSc1ncc(Cc2cnccn2)c(=O)[n-]1)c1ccc(Cl)cc1 ZINC000027316550 563042724 /nfs/dbraw/zinc/04/27/24/563042724.db2.gz REAMPDNMOTZYCR-UHFFFAOYSA-N -1 1 456.999 5.120 1 0 JKAFMM Cc1nc(SCCCCCCCC(=O)c2ccc(Cl)cc2)[n-]c(=O)c1Cc1cccnc1 ZINC000027319196 563042781 /nfs/dbraw/zinc/04/27/81/563042781.db2.gz ONLVQAONTYSMBZ-UHFFFAOYSA-N -1 1 470.038 6.033 1 0 JKAFMM Cc1cc(Cl)cc(C(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)ccc2Cl)c1[O-] ZINC000027431196 563044152 /nfs/dbraw/zinc/04/41/52/563044152.db2.gz ZQRCPFSOUWSKRS-UHFFFAOYSA-N -1 1 470.761 5.746 1 0 JKAFMM CCOC(=O)C(CC(P(=O)(OCC)OCC)P(=O)(OCC)OCC)=C([O-])c1ccccc1 ZINC000027519277 563044712 /nfs/dbraw/zinc/04/47/12/563044712.db2.gz RFMAKZPGBPWJPA-GOSISDBHSA-N -1 1 492.442 5.297 1 0 JKAFMM CCCc1nc2c(nccc2C)n1Cc1ccc2c(c1)S[C@](c1nn[n-]n1)(c1ccccc1)S2 ZINC000027851603 563051852 /nfs/dbraw/zinc/05/18/52/563051852.db2.gz MWNBFYOQHQZLGD-VWLOTQADSA-N -1 1 485.642 5.353 1 0 JKAFMM CC(C)(CNC(=O)Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)c([O-])c2)c(-c2ccncc2)[nH]1 ZINC000028563122 563068982 /nfs/dbraw/zinc/06/89/82/563068982.db2.gz PQMASEVATAUGTO-UHFFFAOYSA-N -1 1 496.398 6.250 1 0 JKAFMM CC(C)(CNC(=O)Nc1ccc(Cl)cc1)c1nc(-c2ccncc2)c(-c2ccc(Cl)c([O-])c2)[nH]1 ZINC000028563122 563068983 /nfs/dbraw/zinc/06/89/83/563068983.db2.gz PQMASEVATAUGTO-UHFFFAOYSA-N -1 1 496.398 6.250 1 0 JKAFMM O=S(=O)(c1ccccc1)N(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)C1CCCC1 ZINC000028572475 563071359 /nfs/dbraw/zinc/07/13/59/563071359.db2.gz HPXIBTMXTQFDJX-UHFFFAOYSA-N -1 1 467.431 5.137 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccccc1 ZINC000028822834 563081340 /nfs/dbraw/zinc/08/13/40/563081340.db2.gz BIJDLQSGYBDCQP-WJDWOHSUSA-N -1 1 477.558 6.513 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1OCCc1cccs1 ZINC000028822874 563081380 /nfs/dbraw/zinc/08/13/80/563081380.db2.gz FQWUFABRTMSYCK-PTNGSMBKSA-N -1 1 481.546 5.903 1 0 JKAFMM COc1ccc(CCCSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028862841 563083314 /nfs/dbraw/zinc/08/33/14/563083314.db2.gz BVOQLCJSRMHJQY-CQSZACIVSA-N -1 1 463.430 6.270 1 0 JKAFMM COc1ccc(COCCSc2nc([C@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028863014 563083408 /nfs/dbraw/zinc/08/34/08/563083408.db2.gz ONQQMDSUBPFLNP-CQSZACIVSA-N -1 1 479.429 5.854 1 0 JKAFMM Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000028899396 563085972 /nfs/dbraw/zinc/08/59/72/563085972.db2.gz AZHDXSNCYLUOST-UHFFFAOYSA-N -1 1 476.421 5.367 1 0 JKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(-c3ccccc3)nc2CC23CC4CC(CC(C4)C2)C3)c1 ZINC000028965324 563089277 /nfs/dbraw/zinc/08/92/77/563089277.db2.gz ADEJXGSEAKUDLU-UHFFFAOYSA-N -1 1 455.558 5.786 1 0 JKAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1 ZINC000029042843 563091950 /nfs/dbraw/zinc/09/19/50/563091950.db2.gz BZVJMVFLTIUWES-UHFFFAOYSA-N -1 1 489.582 5.306 1 0 JKAFMM O=C([O-])c1ccccc1NC(=O)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000029134836 563098039 /nfs/dbraw/zinc/09/80/39/563098039.db2.gz WXIZJLLJYKSHOJ-UHFFFAOYSA-N -1 1 488.521 5.230 1 0 JKAFMM [O-]c1c(Br)cc(Br)cc1-c1n[nH]c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000029562199 563107100 /nfs/dbraw/zinc/10/71/00/563107100.db2.gz JUHLVWSHKVSKLH-UHFFFAOYSA-N -1 1 487.151 6.162 1 0 JKAFMM CC[C@@H](C)C(=O)c1c([O-])c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@@](C)(CCC=C(C)C)C=C2 ZINC000034187405 563112430 /nfs/dbraw/zinc/11/24/30/563112430.db2.gz GEYVIFNRNUBPHZ-QTEAWJPNSA-N -1 1 472.581 7.305 1 0 in-vivo JKAFMM CCCCN(Cc1cc(Cl)cc(Cl)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946801 563117551 /nfs/dbraw/zinc/11/75/51/563117551.db2.gz YBGOHLSRWRGQOX-UHFFFAOYSA-N -1 1 474.272 7.112 1 0 JKAFMM CCOc1ccc2ccccc2c1-c1cc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1N ZINC000035000930 563118079 /nfs/dbraw/zinc/11/80/79/563118079.db2.gz FANRGJYMFODVQJ-UHFFFAOYSA-N -1 1 487.408 6.595 1 0 JKAFMM CN1CCN([C@H]2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)[O-])cc4n3C2)CC1 ZINC000035939959 563121480 /nfs/dbraw/zinc/12/14/80/563121480.db2.gz KJZBMVNHANPLFP-JOCHJYFZSA-N -1 1 473.617 5.063 1 0 JKAFMM COc1cc([C@H](CC2=C(c3ccccc3)Cc3ccccc32)[N-]C(=O)C(F)(F)F)cc(OC)c1OC ZINC000036381931 563127839 /nfs/dbraw/zinc/12/78/39/563127839.db2.gz MEXBSNPJFUWWAM-QHCPKHFHSA-N -1 1 497.513 5.989 1 0 JKAFMM COc1cc2c(c(OC)c1OC)C(c1ccccc1)(c1ccccc1)C[C@H]2[N-]C(=O)C(F)(F)F ZINC000036381920 563127845 /nfs/dbraw/zinc/12/78/45/563127845.db2.gz XABQNSIWZIEHSH-LJQANCHMSA-N -1 1 471.475 5.170 1 0 JKAFMM COc1cc2c(c(OC)c1OC)[C@]1(c3ccccc3)CCCCC[C@H]1[C@@H]2[N-]C(=O)C(F)(F)F ZINC000038142335 563131359 /nfs/dbraw/zinc/13/13/59/563131359.db2.gz FLVHDWAJCGSXPK-IQOKHDRSSA-N -1 1 463.496 5.312 1 0 JKAFMM COc1cc([C@@H](CC2=C(c3ccccc3)Cc3ccccc32)[N-]C(=O)C(F)(F)F)cc(OC)c1OC ZINC000038142337 563131373 /nfs/dbraw/zinc/13/13/73/563131373.db2.gz MEXBSNPJFUWWAM-HSZRJFAPSA-N -1 1 497.513 5.989 1 0 JKAFMM COc1ccc([C@@H]2c3c(ccc4ccccc43)Oc3nc(Cc4ccccc4)[n-]c(=O)c32)cc1OC ZINC000038142906 563131444 /nfs/dbraw/zinc/13/14/44/563131444.db2.gz DWWNXGMDLNIROF-AREMUKBSSA-N -1 1 476.532 5.817 1 0 JKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@](CC)(C(=O)OC)c1ccccc1 ZINC000038149622 563132092 /nfs/dbraw/zinc/13/20/92/563132092.db2.gz WRDYYYJMUBDBTD-IBGZPJMESA-N -1 1 463.418 5.304 1 0 JKAFMM CCO[C@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)[O-] ZINC000040422963 563142075 /nfs/dbraw/zinc/14/20/75/563142075.db2.gz APDFSHNXNLFEDO-HSZRJFAPSA-N -1 1 464.389 5.194 1 0 JKAFMM CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H]([N-]c3nc4ccccc4o3)[C@H]2SC1 ZINC000040801600 563148593 /nfs/dbraw/zinc/14/85/93/563148593.db2.gz JEPCDYOZJRUNDI-ATIYNZHBSA-N -1 1 497.576 5.130 1 0 JKAFMM CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H]([N-]c3nc4ccccc4o3)[C@@H]2SC1 ZINC000040801604 563148619 /nfs/dbraw/zinc/14/86/19/563148619.db2.gz JEPCDYOZJRUNDI-GJZUVCINSA-N -1 1 497.576 5.130 1 0 JKAFMM CC[C@@H](C)c1c(=O)[n-]c(SCC(=O)c2ccc(OC)cc2)nc1Cc1c(F)cccc1Cl ZINC000040875587 563152334 /nfs/dbraw/zinc/15/23/34/563152334.db2.gz QMHOEAPWFQUWGY-CQSZACIVSA-N -1 1 474.985 5.650 1 0 JKAFMM FC(F)(F)c1ccc(Nc2ncnc3sc([N-]c4ncccc4C(F)(F)F)nc32)cc1 ZINC000040891939 563153177 /nfs/dbraw/zinc/15/31/77/563153177.db2.gz GPEVMFKXCXRAMQ-UHFFFAOYSA-N -1 1 456.375 6.006 1 0 JKAFMM CCO[C@H](Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3Cl)CC2)cc1)C(=O)[O-] ZINC000042891782 563163619 /nfs/dbraw/zinc/16/36/19/563163619.db2.gz SSJHLUNKPQNOJW-JOCHJYFZSA-N -1 1 464.389 5.194 1 0 JKAFMM CC(C)=CCc1cc2c(c(CC=C(C)C)c1[O-])O[C@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O ZINC000043019110 563164799 /nfs/dbraw/zinc/16/47/99/563164799.db2.gz SAZBMMMZQLNWMN-MHZLTWQESA-N -1 1 458.598 7.300 1 0 in-vitro JKAFMM O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[n-]1)Nc1ccc(F)c(Cl)c1 ZINC000045350331 563191777 /nfs/dbraw/zinc/19/17/77/563191777.db2.gz LKYUJIRANNRPCP-UHFFFAOYSA-N -1 1 472.756 5.191 1 0 JKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)c3ccccc23)S1 ZINC000045392630 563195291 /nfs/dbraw/zinc/19/52/91/563195291.db2.gz DQAWGRUXEPGAGZ-INIZCTEOSA-N -1 1 452.841 5.593 1 0 JKAFMM CCO[C@@H](Cc1ccc(OCCN2CC=C(c3cc(Cl)ccc3Cl)CC2)cc1)C(=O)[O-] ZINC000045506156 563196400 /nfs/dbraw/zinc/19/64/00/563196400.db2.gz REVYCIWOXCOREK-QHCPKHFHSA-N -1 1 464.389 5.194 1 0 JKAFMM O=C([O-])c1c(O)c(C2(c3ccccc3)CC2)nc2c1cccc2C(O)(C(F)(F)F)C(F)(F)F ZINC000058569078 563207506 /nfs/dbraw/zinc/20/75/06/563207506.db2.gz DKJJYYLDMPYZPD-UHFFFAOYSA-N -1 1 471.353 5.031 1 0 JKAFMM C/C1=C/CC[C@@]2(C)Cc3c([O-])c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@H]2[C@@H](CC1)C2(C)C ZINC000100772675 571816404 /nfs/dbraw/zinc/81/64/04/571816404.db2.gz JIUCFHYHXVNZMU-MZENMCCASA-N -1 1 454.607 6.241 1 0 endogenous,in-man JKAFMM C/C1=C/CC[C@]2(C)Cc3c([O-])c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@@H]2[C@H](CC1)C2(C)C ZINC000085758754 574416764 /nfs/dbraw/zinc/41/67/64/574416764.db2.gz JIUCFHYHXVNZMU-QKRDJGKMSA-N -1 1 454.607 6.241 1 0 endogenous,in-man JKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2 ZINC000100764256 581101521 /nfs/dbraw/zinc/10/15/21/581101521.db2.gz PZBIYZSZFJEYLQ-XMMPIXPASA-N -1 1 485.646 5.621 1 0 JKAFMM Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc3)cc2N)cc1 ZINC000000592838 562918236 /nfs/dbraw/zinc/91/82/36/562918236.db2.gz HERDQIICMIUXMM-UHFFFAOYSA-N -1 1 488.491 5.129 1 0 JKAFMM O=C([O-])COc1cccc(CN2CCC[C@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 ZINC000001486496 562920234 /nfs/dbraw/zinc/92/02/34/562920234.db2.gz WVTUDMXKOFCUFN-DEOSSOPVSA-N -1 1 454.526 5.809 1 0 JKAFMM Clc1ccc([N-]c2nnc(CNc3ccc(-c4nnc(Nc5ccc(Cl)cc5)o4)cc3)o2)cc1 ZINC000001859696 562923585 /nfs/dbraw/zinc/92/35/85/562923585.db2.gz SXATZVSGEAKOQZ-UHFFFAOYSA-N -1 1 494.342 6.526 1 0 JKAFMM CC1(C)CCC(C)(C)c2c(Br)c(O)c(C(=O)Nc3ccc(C(=O)[O-])c(F)c3)cc21 ZINC000001891905 562923969 /nfs/dbraw/zinc/92/39/69/562923969.db2.gz DSUOXYMLVNTNHY-UHFFFAOYSA-N -1 1 464.331 5.593 1 0 JKAFMM CCCCCCN(CCCCCC)S(=O)(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000003777767 562927742 /nfs/dbraw/zinc/92/77/42/562927742.db2.gz TXSFBRUOSHPHAJ-UHFFFAOYSA-N -1 1 467.720 6.762 1 0 JKAFMM Clc1ccc2ccc(C=Cc3cccc(CN4CCc5cccc(OCc6nn[n-]n6)c54)c3)nc2c1 ZINC000003812014 562928781 /nfs/dbraw/zinc/92/87/81/562928781.db2.gz HRXMIPYORYDWBM-YRNVUSSQSA-N -1 1 494.986 5.713 1 0 JKAFMM Cc1nc2cc([C@H](CC(=O)[O-])Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1 ZINC000003962013 562931062 /nfs/dbraw/zinc/93/10/62/562931062.db2.gz ZNERAUDQUULBOO-IBGZPJMESA-N -1 1 492.670 5.791 1 0 JKAFMM O=c1c2ccccc2[n-]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000004475146 562933412 /nfs/dbraw/zinc/93/34/12/562933412.db2.gz ITBAGYWFZWAHMB-XMMPIXPASA-N -1 1 489.591 5.173 1 0 aggregator JKAFMM [O-]C(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F ZINC000006717794 562938161 /nfs/dbraw/zinc/93/81/61/562938161.db2.gz JCCQFQOPADDTRS-UHFFFAOYSA-N -1 1 491.918 6.409 1 0 in-vitro JKAFMM Nc1ccccc1NC(=O)/C=C/c1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000013493391 562970291 /nfs/dbraw/zinc/97/02/91/562970291.db2.gz YFTBUWATCGNTPJ-XDHOZWIPSA-N -1 1 469.566 5.389 1 0 JKAFMM Nc1ccccc1NC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(-c3ccccc3)cc2)cc1 ZINC000013493396 562970295 /nfs/dbraw/zinc/97/02/95/562970295.db2.gz CSSVMHPMCABDCZ-XDHOZWIPSA-N -1 1 469.566 5.389 1 0 JKAFMM O=S(=O)([N-]c1cc2c(Cl)n[nH]c2c(NCCc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000013531379 562972233 /nfs/dbraw/zinc/97/22/33/562972233.db2.gz GHYKPPIAOGBKBN-UHFFFAOYSA-N -1 1 461.374 5.325 1 0 JKAFMM CN(C)Cc1cc(-c2c(C3CCCCC3)c3ccc(C(=O)[O-])cc3n2CC(=O)N(C)C)ccc1Cl ZINC000013646678 562980735 /nfs/dbraw/zinc/98/07/35/562980735.db2.gz HXSVHEUVMNLVAQ-UHFFFAOYSA-N -1 1 496.051 5.857 1 0 JKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)c(Cl)c1 ZINC000013661151 562982270 /nfs/dbraw/zinc/98/22/70/562982270.db2.gz HEDHTKLUMVULAI-UHFFFAOYSA-N -1 1 460.700 6.378 3 0 JKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(C3CCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674736 562983103 /nfs/dbraw/zinc/98/31/03/562983103.db2.gz SWOWFWBJUIRCIU-UHFFFAOYSA-N -1 1 461.606 6.167 1 0 JKAFMM O=C([O-])c1cc(=O)c2ccc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)cc2o1 ZINC000013741947 562987103 /nfs/dbraw/zinc/98/71/03/562987103.db2.gz DXPLHZUBUDBCSM-UHFFFAOYSA-N -1 1 495.575 5.858 1 0 JKAFMM O=C([O-])c1cc(=O)c2cc(OCCCN3CCC(=C(c4ccccc4)c4ccccc4)CC3)ccc2o1 ZINC000013741948 562987156 /nfs/dbraw/zinc/98/71/56/562987156.db2.gz KUMUDHNTTQIMEP-UHFFFAOYSA-N -1 1 495.575 5.858 1 0 JKAFMM CCCCc1ncc(C=C2C(=O)NC(=O)N2Cc2ccc(Cl)cc2)n1Cc1ccc(C(=O)[O-])cc1 ZINC000013743410 562987735 /nfs/dbraw/zinc/98/77/35/562987735.db2.gz WXAFXLFKGFOWJC-XKZIYDEJSA-N -1 1 492.963 5.559 1 0 JKAFMM CC(C)c1cccc(C(C)C)c1NS(=O)(=O)[N-]C(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000013747431 562988382 /nfs/dbraw/zinc/98/83/82/562988382.db2.gz WVGNUCIXLLGKOT-UHFFFAOYSA-N -1 1 479.646 6.002 1 0 JKAFMM CCCCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000013760701 562989495 /nfs/dbraw/zinc/98/94/95/562989495.db2.gz HYAXYHNNVWDVDK-UHFFFAOYSA-N -1 1 484.581 6.131 1 0 JKAFMM O=C([O-])/C(=C/c1c[nH+]c(CCc2ccccc2)n1Cc1ccc(C(=O)[O-])cc1)Cc1cccs1 ZINC000013831926 562999513 /nfs/dbraw/zinc/99/95/13/562999513.db2.gz XPPNLHXEQPVLGN-PXLXIMEGSA-N -1 1 472.566 5.187 1 0 JKAFMM O=C([O-])C[C@@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(C2CC2)s1 ZINC000013976935 563005023 /nfs/dbraw/zinc/00/50/23/563005023.db2.gz NYFWULSTXJLATO-QGZVFWFLSA-N -1 1 468.648 5.206 1 0 JKAFMM CCCCN(Cc1cc(Cl)c(OC)c(OC)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013982505 563005246 /nfs/dbraw/zinc/00/52/46/563005246.db2.gz QKFWYOZIIUVZRC-UHFFFAOYSA-N -1 1 499.879 6.476 1 0 in-vitro JKAFMM CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])cc3O2)ccc1O ZINC000014692546 563006280 /nfs/dbraw/zinc/00/62/80/563006280.db2.gz NALIGSFHPZUJQO-KIAIXJHNSA-N -1 1 476.613 7.254 1 0 in-vitro JKAFMM C[NH+]1C(C)(C)CC(Nc2ccccc2S(=O)(=O)[N-]c2ccc3c(c2C(=O)[O-])CCCC3)CC1(C)C ZINC000014964504 563008797 /nfs/dbraw/zinc/00/87/97/563008797.db2.gz GRJIKPWOWUZNJG-UHFFFAOYSA-N -1 1 499.677 5.128 1 0 JKAFMM O=[P@@]([O-])(CCc1ccc2ccccc2c1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nn[nH]n1 ZINC000026002371 563021305 /nfs/dbraw/zinc/02/13/05/563021305.db2.gz NTFCDFLOFJPHMJ-SANMLTNESA-N -1 1 483.512 5.321 1 0 JKAFMM CCCc1cc(C(=O)c2ccccc2)ccc1OCc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000026274315 563025164 /nfs/dbraw/zinc/02/51/64/563025164.db2.gz UGHLYOVEVDSEPU-IWIPYMOSSA-N -1 1 473.619 6.778 1 0 JKAFMM C[C@@](CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)(OCC(=O)[O-])c1ccccc1 ZINC000026647239 563031815 /nfs/dbraw/zinc/03/18/15/563031815.db2.gz VVJIKXBYSLHFIH-NSOVKSMOSA-N -1 1 479.020 5.064 1 0 JKAFMM O=C([O-])CO[C@@H](CCc1ccccc1)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000026651125 563032000 /nfs/dbraw/zinc/03/20/00/563032000.db2.gz WMHJGQUTOTYOOZ-YTMVLYRLSA-N -1 1 493.047 5.150 1 0 JKAFMM CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c(Cl)c1Cl ZINC000026672886 563033421 /nfs/dbraw/zinc/03/34/21/563033421.db2.gz WRHORTRJSBLTFQ-XNTDXEJSSA-N -1 1 493.412 6.051 1 0 JKAFMM CCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCCC(C)(C)C)OC(=O)CCCCC ZINC000027653597 563048916 /nfs/dbraw/zinc/04/89/16/563048916.db2.gz VMSFLPRRWKRTHB-SFHVURJKSA-N -1 1 452.525 5.172 1 0 JKAFMM Cc1cc2c(cc1C)N(CCOc1ccc(C=C3SC(=O)[N-]C3=O)cc1)[C@@H](c1ccccc1)C(=O)N2 ZINC000028361641 563061755 /nfs/dbraw/zinc/06/17/55/563061755.db2.gz GXDAIGUCCNZKCK-WWNGRIQCSA-N -1 1 499.592 5.206 1 0 JKAFMM CC(C)(C)c1ccc(-c2ccc(OCc3ccccc3)c(C=C3SC(=S)[N-]C3=O)c2)cc1 ZINC000028367093 563062130 /nfs/dbraw/zinc/06/21/30/563062130.db2.gz DKRUVMQWDGTPJO-JLPGSUDCSA-N -1 1 459.636 7.559 1 0 JKAFMM CC(C)CC(=O)c1ccc(OCCCCOc2ccc3ccc(=O)oc3c2)c(Br)c1[O-] ZINC000028522120 563066516 /nfs/dbraw/zinc/06/65/16/563066516.db2.gz TXNAUUACGFKFNZ-UHFFFAOYSA-N -1 1 489.362 5.728 1 0 JKAFMM CC[C@H](C)c1ncc([C@@H](O)c2ccccc2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569461 563070403 /nfs/dbraw/zinc/07/04/03/563070403.db2.gz BIUOUNYSALWNIX-LIRRHRJNSA-N -1 1 472.429 5.780 1 0 JKAFMM CC[C@H](C)c1ncc([C@H](O)c2ccccc2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569463 563070474 /nfs/dbraw/zinc/07/04/74/563070474.db2.gz BIUOUNYSALWNIX-IFXJQAMLSA-N -1 1 472.429 5.780 1 0 JKAFMM CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(C=C5SC(=S)[N-]C5=O)ccc4[nH]3)c2O)cc1 ZINC000028569580 563070479 /nfs/dbraw/zinc/07/04/79/563070479.db2.gz YLCVWLCPRAQOLM-HMAPJEAMSA-N -1 1 485.634 7.229 1 0 JKAFMM CC(C)(C)c1ccc(-c2cccc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)c2O)cc1 ZINC000028569580 563070481 /nfs/dbraw/zinc/07/04/81/563070481.db2.gz YLCVWLCPRAQOLM-HMAPJEAMSA-N -1 1 485.634 7.229 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1SCc1ccco1 ZINC000028822831 563081283 /nfs/dbraw/zinc/08/12/83/563081283.db2.gz ZSBVROZOVSOSFH-ZHZULCJRSA-N -1 1 475.620 6.754 1 0 JKAFMM O=S(=O)([N-]c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)c1ccc(Cl)cc1 ZINC000029043086 563091976 /nfs/dbraw/zinc/09/19/76/563091976.db2.gz YSQNVEIJFOLJKR-UHFFFAOYSA-N -1 1 494.001 5.951 1 0 JKAFMM COc1ccc(C(=O)CSc2nc(C(c3ccccc3)c3ccccc3)c(C)c(=O)[n-]2)cc1 ZINC000029058399 563093739 /nfs/dbraw/zinc/09/37/39/563093739.db2.gz XXTROFGKIYICRM-UHFFFAOYSA-N -1 1 456.567 5.242 1 0 JKAFMM CC[C@@H](C)C(=O)c1c([O-])c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@](C)(CCC=C(C)C)C=C2 ZINC000034187407 563112444 /nfs/dbraw/zinc/11/24/44/563112444.db2.gz GEYVIFNRNUBPHZ-HZAQMHFWSA-N -1 1 472.581 7.305 1 0 in-vivo JKAFMM CC[C@H](C)C(=O)c1c([O-])c2c(c3c(-c4ccccc4)cc(=O)oc13)O[C@@](C)(CCC=C(C)C)C=C2 ZINC000034187406 563112448 /nfs/dbraw/zinc/11/24/48/563112448.db2.gz GEYVIFNRNUBPHZ-ADSBAMQRSA-N -1 1 472.581 7.305 1 0 in-vivo JKAFMM 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JKAFMM Clc1ccc([C@H](Cn2nnnc2Cc2ccccc2)OCc2nnc([N-]c3ccccc3)o2)cc1 ZINC000040402266 563139560 /nfs/dbraw/zinc/13/95/60/563139560.db2.gz VXTJFTYMOQZSKE-QFIPXVFZSA-N -1 1 487.951 5.002 1 0 JKAFMM Clc1ccc([C@@H](Cn2nnc(-c3ccccc3)n2)OCc2nnc([N-]c3ccccc3)o2)cc1 ZINC000040402581 563139665 /nfs/dbraw/zinc/13/96/65/563139665.db2.gz QVDCDPKIXBVEPW-OAQYLSRUSA-N -1 1 473.924 5.078 1 0 JKAFMM CCCCC1(CCCC)OC(c2cc(C)cc(C)c2)=NN1C(=O)[N-]C(=O)c1ccccc1Cl ZINC000040425154 563143082 /nfs/dbraw/zinc/14/30/82/563143082.db2.gz NKVOVGFIPJRJPK-UHFFFAOYSA-N -1 1 470.013 6.577 1 0 JKAFMM CCc1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000040895660 563153858 /nfs/dbraw/zinc/15/38/58/563153858.db2.gz ZHEJZLRQKQRAEQ-UHFFFAOYSA-N -1 1 451.350 5.344 1 0 JKAFMM O=C(CCc1ccccc1)C[C@H](/C=C/c1ccccc1)c1c([O-])cc(/C=C/c2ccccc2)oc1=O ZINC000040933016 563156612 /nfs/dbraw/zinc/15/66/12/563156612.db2.gz GYEGNEMGVNMHRG-KKHSWIHCSA-N -1 1 476.572 6.905 1 0 JKAFMM 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5.002 1 0 JKAFMM CN(C)CC(=O)N1CC[C@H]2Cn3c4cc(C(=O)[O-])ccc4c(C4CCCCC4)c3-c3ccccc3[C@@H]21 ZINC000040403474 563139742 /nfs/dbraw/zinc/13/97/42/563139742.db2.gz UFEMFEUJTJIBHR-RBTNQOKQSA-N -1 1 485.628 5.519 1 0 JKAFMM O=c1[n-]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 ZINC000040953365 563160226 /nfs/dbraw/zinc/16/02/26/563160226.db2.gz WYKCCSXOXYAHPV-LJQANCHMSA-N -1 1 483.984 6.176 1 0 JKAFMM O=c1[n-]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccccc3)c1N2 ZINC000040953367 563160266 /nfs/dbraw/zinc/16/02/66/563160266.db2.gz WYKCCSXOXYAHPV-IBGZPJMESA-N -1 1 483.984 6.176 1 0 JKAFMM CC(C)=CCc1cc([C@H]2Oc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O ZINC000043118139 563167190 /nfs/dbraw/zinc/16/71/90/563167190.db2.gz HPUMCKZHBQPWBN-URLMMPGGSA-N -1 1 492.612 6.007 1 0 in-vitro JKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3ccc(C(F)(F)F)cc3Cl)c3ccccc23)S1 ZINC000045366752 563193146 /nfs/dbraw/zinc/19/31/46/563193146.db2.gz RZDFIEAYANVAQZ-GOSISDBHSA-N -1 1 451.853 6.198 1 0 JKAFMM Cc1c(=O)[n-]c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc1Cc1c(Cl)cccc1Cl ZINC000045387038 563194658 /nfs/dbraw/zinc/19/46/58/563194658.db2.gz WGJPOQAKWICCGZ-UHFFFAOYSA-N -1 1 486.783 5.499 1 0 JKAFMM O=C([O-])COc1cccc2c1CC[C@H](Cc1c[nH]c(C(c3ccccc3)c3ccccc3)n1)C2 ZINC000049583196 563203051 /nfs/dbraw/zinc/20/30/51/563203051.db2.gz GFVOZAMRAFUEHJ-GBXCKJPGSA-N -1 1 452.554 5.329 1 0 JKAFMM O=c1oc2c(c([O-])c1[C@@H](c1cccc(NS(=O)(=O)Cc3ccccc3)c1)C1CC1)CCCCCC2 ZINC000100763839 581101480 /nfs/dbraw/zinc/10/14/80/581101480.db2.gz NTSFRQDTBDVECR-RUZDIDTESA-N -1 1 493.625 5.488 1 0 JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1OC(C)(C)[C@H](O)C2 ZINC000013460794 291564197 /nfs/dbraw/zinc/56/41/97/291564197.db2.gz NUOVQYNGOFQMCJ-RRPNLBNLSA-N -1 1 476.613 6.191 1 0 biogenic,in-vitro JKAFMM C[C@H]1C([O-])=CC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C ZINC000103554973 560051665 /nfs/dbraw/zinc/05/16/65/560051665.db2.gz GHYIARLQCDYHKZ-UQOJQWJISA-N -1 1 456.711 6.607 1 0 biogenic,in-vitro JKAFMM CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)cc([O-])c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O ZINC000014821553 560226817 /nfs/dbraw/zinc/22/68/17/560226817.db2.gz ABQFAJSGVWQVGF-HHHXNRCGSA-N -1 1 476.613 7.036 1 0 biogenic,in-vitro JKAFMM O=C1O/C(=C\c2ccc(O)c(Br)c2)C(c2ccc([O-])c(Cl)c2)=C1Br ZINC000001663381 562923172 /nfs/dbraw/zinc/92/31/72/562923172.db2.gz QHIKKPMDFHDGFT-NSIKDUERSA-N -1 1 472.516 5.218 1 0 JKAFMM CC1(C)CCC(C)(C)c2c(Br)c(O)c(C(=O)Nc3cc(F)c(C(=O)[O-])c(F)c3)cc21 ZINC000001891906 562924005 /nfs/dbraw/zinc/92/40/05/562924005.db2.gz RMGWEAQQLIKPLW-UHFFFAOYSA-N -1 1 482.321 5.732 1 0 JKAFMM O=C([O-])C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(C2CC2)s1 ZINC000003962017 562931089 /nfs/dbraw/zinc/93/10/89/562931089.db2.gz NYFWULSTXJLATO-KRWDZBQOSA-N -1 1 468.648 5.206 1 0 JKAFMM [O-]c1cc(/C=C/c2ccc(O)cc2)cc2oc(-c3ccc(O)cc3)c(-c3cc(O)cc(O)c3)c21 ZINC000013360826 562962134 /nfs/dbraw/zinc/96/21/34/562962134.db2.gz PKURHFYJMWBEEX-OWOJBTEDSA-N -1 1 452.462 6.465 1 0 JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc([O-])c(CC=C(C)C)c3O2)cc2c1OC(C)(C)[C@@H](O)C2 ZINC000013460796 562965208 /nfs/dbraw/zinc/96/52/08/562965208.db2.gz NUOVQYNGOFQMCJ-SVBPBHIXSA-N -1 1 476.613 6.191 1 0 JKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3ccc(F)c(F)c3)c2)cc2c(Cl)n[nH]c21 ZINC000013531382 562972191 /nfs/dbraw/zinc/97/21/91/562972191.db2.gz VANDIJVPQIBGMK-UHFFFAOYSA-N -1 1 490.963 6.030 1 0 JKAFMM CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(-c3ccc(OC)c(OC)c3)[n-]c(=O)c12 ZINC000013585156 562976267 /nfs/dbraw/zinc/97/62/67/562976267.db2.gz QAWLOGFOABNJFP-UHFFFAOYSA-N -1 1 479.751 5.316 1 0 JKAFMM Cc1ccccc1-c1nc(CCC23CC4CC(CC(C4)C2)C3)c(C(=O)Nc2cccc(C(=O)[O-])c2)[nH]1 ZINC000013674690 562983135 /nfs/dbraw/zinc/98/31/35/562983135.db2.gz UOENESGQJOIQSX-UHFFFAOYSA-N -1 1 483.612 6.485 1 0 JKAFMM COC(=O)c1cccc(COc2ccc3nc(SCC(=O)c4ccc([O-])c(Cl)c4)[nH]c3c2)c1 ZINC000013782385 562992564 /nfs/dbraw/zinc/99/25/64/562992564.db2.gz WZWRFTUZZBHHSL-UHFFFAOYSA-N -1 1 482.945 5.263 1 0 JKAFMM Cc1nc2cc([C@@H](CC(=O)[O-])Cc3csc(CCCc4ccc5c(n4)NCCC5)n3)ccc2s1 ZINC000013976928 563005073 /nfs/dbraw/zinc/00/50/73/563005073.db2.gz ZNERAUDQUULBOO-LJQANCHMSA-N -1 1 492.670 5.791 1 0 JKAFMM CC(C)=CCC[C@]1(C)C=Cc2c([C@@H]3CC(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O3)ccc(O)c2O1 ZINC000014719930 563006302 /nfs/dbraw/zinc/00/63/02/563006302.db2.gz URMUEILYNQBSDZ-SETSBSEESA-N -1 1 490.596 6.929 1 0 in-vitro JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3cc(CC=C(C)C)c([O-])c(CC=C(C)C)c3O2)ccc1O ZINC000015118351 563011193 /nfs/dbraw/zinc/01/11/93/563011193.db2.gz PEALLWJXGZSLMC-NDEPHWFRSA-N -1 1 460.614 7.330 1 0 JKAFMM CC(C)=CCc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1cc3c(cc1O)OC(C)(C)C=C3)O2 ZINC000015205888 563011255 /nfs/dbraw/zinc/01/12/55/563011255.db2.gz HBUKGWAZEVMVBC-VWLOTQADSA-N -1 1 490.596 6.712 1 0 JKAFMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)c2)cc1 ZINC000020570616 563016265 /nfs/dbraw/zinc/01/62/65/563016265.db2.gz GCLWMXFGAQJDPS-UHFFFAOYSA-N -1 1 484.002 5.825 1 0 JKAFMM Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4cccc5ccccc54)cc3)cc2N)cc1 ZINC000026379189 563026480 /nfs/dbraw/zinc/02/64/80/563026480.db2.gz FFLFGFUUCJBQJG-UHFFFAOYSA-N -1 1 454.555 5.384 1 0 JKAFMM CC[C@@H](c1cccc(NC(=O)CCN[C@@H]2C=Cc3ccccc32)c1)c1c([O-])c2ccccc2oc1=O ZINC000026479386 563028223 /nfs/dbraw/zinc/02/82/23/563028223.db2.gz MKNQDBOOQGZBRF-WIOPSUGQSA-N -1 1 480.564 5.727 1 0 JKAFMM CC[C@H](c1cccc(NC(=O)CCN[C@H]2C=Cc3ccccc32)c1)c1c([O-])c2ccccc2oc1=O ZINC000026479415 563028264 /nfs/dbraw/zinc/02/82/64/563028264.db2.gz MKNQDBOOQGZBRF-RDGATRHJSA-N -1 1 480.564 5.727 1 0 JKAFMM C[C@](CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)(OCC(=O)[O-])c1ccccc1 ZINC000026647252 563031812 /nfs/dbraw/zinc/03/18/12/563031812.db2.gz VVJIKXBYSLHFIH-VSGBNLITSA-N -1 1 479.020 5.064 1 0 JKAFMM Cc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc43)c(C(C)C)c(=O)[n-]2)c(C)c1 ZINC000026945267 563037858 /nfs/dbraw/zinc/03/78/58/563037858.db2.gz XZWAFKYGFDWKDP-UHFFFAOYSA-N -1 1 456.611 6.229 1 0 JKAFMM COc1ccc(C(=O)CSc2nc(Cc3cccc4ccccc43)c(C(C)C)c(=O)[n-]2)cc1 ZINC000026952834 563038039 /nfs/dbraw/zinc/03/80/39/563038039.db2.gz LXZXXMLKRZNKEG-UHFFFAOYSA-N -1 1 458.583 5.621 1 0 JKAFMM O=C(CCCCCCCCSc1ncc(Cc2cccnc2)c(=O)[n-]1)c1ccc(Cl)cc1 ZINC000027314528 563042645 /nfs/dbraw/zinc/04/26/45/563042645.db2.gz RXDCKWHLDMCOGS-UHFFFAOYSA-N -1 1 470.038 6.115 1 0 JKAFMM O=c1[n-]c(SCCCCCCC[S@@](=O)c2ccc(Cl)cc2)ncc1Cc1cccnc1 ZINC000027321902 563042882 /nfs/dbraw/zinc/04/28/82/563042882.db2.gz BTKGBQMHXMXNLB-HKBQPEDESA-N -1 1 476.067 5.260 1 0 JKAFMM O=c1[n-]c(SCCCCCCC[S@](=O)c2ccc(Cl)cc2)ncc1Cc1cccnc1 ZINC000027321908 563042897 /nfs/dbraw/zinc/04/28/97/563042897.db2.gz BTKGBQMHXMXNLB-WJOKGBTCSA-N -1 1 476.067 5.260 1 0 JKAFMM O=C([O-])C[C@@H](c1c[nH]cn1)N(CCCCc1ccccc1)Cc1ccc(Oc2ccccc2)cc1 ZINC000028335616 563059959 /nfs/dbraw/zinc/05/99/59/563059959.db2.gz MARYRVHUZOQJMX-NDEPHWFRSA-N -1 1 469.585 6.243 1 0 JKAFMM CCCCn1c(=S)[n-]nc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000028522706 563066629 /nfs/dbraw/zinc/06/66/29/563066629.db2.gz ZDHPUCHUDOZCBL-UHFFFAOYSA-N -1 1 452.399 5.003 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1OCCc1ccc(F)cc1 ZINC000028822872 563081388 /nfs/dbraw/zinc/08/13/88/563081388.db2.gz GJAAXQZMSBKVKM-ATVHPVEESA-N -1 1 493.507 5.981 1 0 JKAFMM CCc1c(=O)[n-]c(SC/C=C/c2ccc(OC)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000028862946 563083326 /nfs/dbraw/zinc/08/33/26/563083326.db2.gz MGCGKXUTAXBOGI-AATRIKPKSA-N -1 1 461.414 6.044 1 0 JKAFMM CC(C)(C)c1ccc(CCN2C(=O)COc3ccc(C=C4SC(=S)[N-]C4=O)cc32)cc1 ZINC000028883416 563084832 /nfs/dbraw/zinc/08/48/32/563084832.db2.gz LSTPILCEEFKKAM-MOSHPQCFSA-N -1 1 452.601 5.281 1 0 JKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(Cl)cc3)cc2)cc1 ZINC000029405718 563102786 /nfs/dbraw/zinc/10/27/86/563102786.db2.gz IVPNRTDVPRNCCB-UHFFFAOYSA-N -1 1 491.922 6.321 1 0 JKAFMM COc1cc([C@@H]([N-]C(=O)C(F)(F)F)[C@H]2CCCCC=C2c2ccccc2)cc(OC)c1OC ZINC000038142336 563131346 /nfs/dbraw/zinc/13/13/46/563131346.db2.gz MBCAHNSOENMHEJ-SIKLNZKXSA-N -1 1 463.496 5.706 1 0 JKAFMM CCOC(=O)c1cccc(-c2c3c(c([O-])c4ncccc42)C(=O)N(Cc2ccc(F)cc2)C3)c1 ZINC000038143455 563131635 /nfs/dbraw/zinc/13/16/35/563131635.db2.gz JQNVRDPQOJHULQ-UHFFFAOYSA-N -1 1 456.473 5.079 1 0 JKAFMM CCOC(=O)c1c[n-]c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O ZINC000040810755 563148689 /nfs/dbraw/zinc/14/86/89/563148689.db2.gz YEEFTSBMAXQXJW-UHFFFAOYSA-N -1 1 462.571 5.486 1 0 JKAFMM CCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccc(OC)cc2)[n-]c1=O ZINC000040895662 563153878 /nfs/dbraw/zinc/15/38/78/563153878.db2.gz MQFWTPKYESGXOO-UHFFFAOYSA-N -1 1 463.386 5.214 1 0 JKAFMM CN(C)C(=O)CN1CC[C@H]2Cn3c4cc(C(=O)[O-])ccc4c(C4CCCCC4)c3-c3ccccc3[C@@H]21 ZINC000040901470 563154804 /nfs/dbraw/zinc/15/48/04/563154804.db2.gz CGHXGXFIGBBVIW-RBTNQOKQSA-N -1 1 485.628 5.519 1 0 JKAFMM CC(C)c1cc(Oc2c(Br)cc(C[P@](=O)([O-])O)cc2Br)ccc1O ZINC000042888227 563163367 /nfs/dbraw/zinc/16/33/67/563163367.db2.gz OKARMSOGGGWFDN-UHFFFAOYSA-N -1 1 480.089 5.511 1 0 JKAFMM CS(=O)(=O)[N-]c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1Oc1ccccc1 ZINC000043073039 563166400 /nfs/dbraw/zinc/16/64/00/563166400.db2.gz RQWSDHMDLDINAS-UHFFFAOYSA-N -1 1 476.023 5.033 1 0 JKAFMM CC(C)=C/C=C/[C@]1(C)CCc2c([C@@H]3CC(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O3)ccc(O)c2O1 ZINC000045291104 563184960 /nfs/dbraw/zinc/18/49/60/563184960.db2.gz FNYVZBJCIHYCGC-SBJKVECMSA-N -1 1 490.596 6.625 1 0 JKAFMM O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2c([O-])cccc2C(F)(F)F)on1 ZINC000045298339 563185109 /nfs/dbraw/zinc/18/51/09/563185109.db2.gz VUJRTABJPGQIDR-QZTJIDSGSA-N -1 1 470.491 6.145 1 0 JKAFMM CC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000045355755 563192341 /nfs/dbraw/zinc/19/23/41/563192341.db2.gz GNALRAAJBUBXKM-FOVJLYNBSA-N -1 1 491.598 7.024 1 0 JKAFMM CC(C)c1cc(Oc2c(Br)cc(CC[P@](=O)([O-])O)cc2Br)ccc1O ZINC000045495152 563195418 /nfs/dbraw/zinc/19/54/18/563195418.db2.gz KBVRTIFBFXKNNU-UHFFFAOYSA-N -1 1 494.116 5.553 1 0 JKAFMM O=C([O-])COc1cccc2c1CC[C@@H](Cc1c[nH]c(C(c3ccccc3)c3ccccc3)n1)C2 ZINC000049583192 563203053 /nfs/dbraw/zinc/20/30/53/563203053.db2.gz GFVOZAMRAFUEHJ-YKSBVNFPSA-N -1 1 452.554 5.329 1 0 JKAFMM C[C@H]1C([O-])=CC(=O)[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C ZINC000103580844 560051764 /nfs/dbraw/zinc/05/17/64/560051764.db2.gz GHYIARLQCDYHKZ-SWYPHCAISA-N -1 1 456.711 6.607 1 0 biogenic,in-vitro JKAFMM CCCCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000001552600 562921291 /nfs/dbraw/zinc/92/12/91/562921291.db2.gz FBGGSRIQWAGOFJ-XSFVSMFZSA-N -1 1 452.576 5.525 1 0 JKAFMM CC(C)=CCc1c2c(c([O-])c3c(=O)c4c(oc13)-c1ccc(O)cc1O[C@@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000001658456 562922898 /nfs/dbraw/zinc/92/28/98/562922898.db2.gz NECAWZYXMSKYRB-JOCHJYFZSA-N -1 1 486.564 6.964 1 0 JKAFMM c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2C2CCCCC2)c1-c1nnn[n-]1 ZINC000003927991 562930048 /nfs/dbraw/zinc/93/00/48/562930048.db2.gz XZDHJVLVFHGMAQ-UHFFFAOYSA-N -1 1 451.534 5.203 1 0 JKAFMM c1nn2c(ncc(-c3ccc(OCc4ccccc4)cc3)c2C2CCCCC2)c1-c1nn[n-]n1 ZINC000003927991 562930049 /nfs/dbraw/zinc/93/00/49/562930049.db2.gz XZDHJVLVFHGMAQ-UHFFFAOYSA-N -1 1 451.534 5.203 1 0 JKAFMM Cc1nc2ccc(S(=O)(=O)[N-]c3cccc(-c4nc5cccnc5s4)c3C)cc2s1 ZINC000008683802 562951908 /nfs/dbraw/zinc/95/19/08/562951908.db2.gz PETYTLKMDRRPCN-UHFFFAOYSA-N -1 1 452.586 5.386 3 0 JKAFMM Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1 ZINC000013152431 562961835 /nfs/dbraw/zinc/96/18/35/562961835.db2.gz LJOKOQCZARJUNC-VSGBNLITSA-N -1 1 492.623 6.082 3 0 JKAFMM CC(C)=CCc1c([O-])cc(O)c2c1O[C@H](c1cc3c(c(O)c1CC=C(C)C)OC(C)(C)C=C3)CC2=O ZINC000013459542 562965212 /nfs/dbraw/zinc/96/52/12/562965212.db2.gz WHMJSNMIIPVCHC-VWLOTQADSA-N -1 1 490.596 6.712 1 0 in-vitro JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[N@H+](C)CCCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000013473662 562966355 /nfs/dbraw/zinc/96/63/55/562966355.db2.gz SVYTUSJNSQHMMG-LCAIAVFMSA-N -1 1 467.480 5.344 1 0 JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[N@@H+](C)CCCO[P@@](=O)([O-])OP(=O)([O-])O ZINC000013473662 562966356 /nfs/dbraw/zinc/96/63/56/562966356.db2.gz SVYTUSJNSQHMMG-LCAIAVFMSA-N -1 1 467.480 5.344 1 0 JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[NH+](C)CCCO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000013473662 562966357 /nfs/dbraw/zinc/96/63/57/562966357.db2.gz SVYTUSJNSQHMMG-LCAIAVFMSA-N -1 1 467.480 5.344 1 0 JKAFMM CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[NH+](C)CCCO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000013473662 562966358 /nfs/dbraw/zinc/96/63/58/562966358.db2.gz SVYTUSJNSQHMMG-LCAIAVFMSA-N -1 1 467.480 5.344 1 0 JKAFMM C[S@](=O)c1ccc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)c(=O)[n-]2)cc1 ZINC000013474287 562966708 /nfs/dbraw/zinc/96/67/08/562966708.db2.gz AJNRSMOOOOIKIW-WJOKGBTCSA-N -1 1 451.548 5.080 1 0 JKAFMM CC(=CCc1nn[n-]n1)c1cccc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)oc2C)c1 ZINC000013558178 562974227 /nfs/dbraw/zinc/97/42/27/562974227.db2.gz STPUZSKIOBUIEH-MKMNVTDBSA-N -1 1 471.439 5.287 1 0 JKAFMM O=C([O-])c1cccc(NC(=O)c2[nH]c(C3CCCCCC3)nc2CCC23CC4CC(CC(C4)C2)C3)c1 ZINC000013674740 562983161 /nfs/dbraw/zinc/98/31/61/562983161.db2.gz JCENCZMCSSSIND-UHFFFAOYSA-N -1 1 489.660 6.947 1 0 JKAFMM CC(C)(C)c1cccc(C(C)(C)C)c1OC(=O)[N-]C(=O)Oc1c(C(C)(C)C)cccc1C(C)(C)C ZINC000013738019 562986397 /nfs/dbraw/zinc/98/63/97/562986397.db2.gz CLPWBUFXXHAYCP-UHFFFAOYSA-N -1 1 481.677 8.164 1 0 JKAFMM CCc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000013760699 562989504 /nfs/dbraw/zinc/98/95/04/562989504.db2.gz AGFUCSHIHQUISK-UHFFFAOYSA-N -1 1 456.527 5.351 1 0 JKAFMM CCC[C@@H](c1cccc(NS(=O)(=O)c2cccnc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2 ZINC000013761721 562990178 /nfs/dbraw/zinc/99/01/78/562990178.db2.gz MZVNVMKLXKHEPG-NRFANRHFSA-N -1 1 482.602 5.132 1 0 JKAFMM O=C(Nc1ccc(=O)c2c([O-])cc(-c3ccccc3Cl)oc1-2)c1ccc(Br)cc1 ZINC000013814552 562996189 /nfs/dbraw/zinc/99/61/89/562996189.db2.gz KYGBDLYSTSSZMH-UHFFFAOYSA-N -1 1 470.706 5.834 1 0 aggregator JKAFMM O=C(Nc1ccc([O-])c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Br)cc1 ZINC000013814552 562996192 /nfs/dbraw/zinc/99/61/92/562996192.db2.gz KYGBDLYSTSSZMH-UHFFFAOYSA-N -1 1 470.706 5.834 1 0 aggregator JKAFMM O=c1cc(-c2nnn[n-]2)oc2cc(C=Cc3cccc(OCc4ccc5ccccc5n4)c3)ccc12 ZINC000013821952 562997855 /nfs/dbraw/zinc/99/78/55/562997855.db2.gz DOGGWZWJFJBGGX-CMDGGOBGSA-N -1 1 473.492 5.271 1 0 JKAFMM O=c1cc(-c2nn[n-]n2)oc2cc(C=Cc3cccc(OCc4ccc5ccccc5n4)c3)ccc12 ZINC000013821952 562997856 /nfs/dbraw/zinc/99/78/56/562997856.db2.gz DOGGWZWJFJBGGX-CMDGGOBGSA-N -1 1 473.492 5.271 1 0 JKAFMM CCCc1c(COc2ccc(C=C3SC(=S)[N-]C3=O)cc2)ccc(C(C)=O)c1OC(C)=O ZINC000026279221 563025292 /nfs/dbraw/zinc/02/52/92/563025292.db2.gz PTPAYKPAYWRKGJ-MTJSOVHGSA-N -1 1 469.584 5.675 1 0 JKAFMM COc1ccc(S(=O)(=O)[N-]c2ccc(-c3cc(N)n(-c4cccc5ccccc54)n3)cc2)cc1 ZINC000026384044 563026896 /nfs/dbraw/zinc/02/68/96/563026896.db2.gz YWNGEGMHYFXUPC-UHFFFAOYSA-N -1 1 470.554 5.084 1 0 JKAFMM CC(C)c1cccc(C(C)C)c1[N-]S(=O)(=O)CC(=O)Oc1c(C(C)C)cccc1C(C)C ZINC000026748605 563035128 /nfs/dbraw/zinc/03/51/28/563035128.db2.gz PQLMHSCAWDDKIA-UHFFFAOYSA-N -1 1 459.652 6.528 1 0 JKAFMM CC(C)c1c(Cc2cccc3ccccc32)nc(SCC(=O)c2ccc(Cl)cc2)[n-]c1=O ZINC000026851668 563037395 /nfs/dbraw/zinc/03/73/95/563037395.db2.gz CLADJSDWAATEGE-UHFFFAOYSA-N -1 1 463.002 6.266 1 0 JKAFMM CCCc1c(Cl)c(Cl)ccc1OC[C@@H](O)COc1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000027206454 563041751 /nfs/dbraw/zinc/04/17/51/563041751.db2.gz OAUGPWCZRZXLTD-VAODSVERSA-N -1 1 482.385 5.089 1 0 JKAFMM Cc1ccc(Cc2cnc(SCCCCCCOCc3ccc(Cl)cc3)[n-]c2=O)cn1 ZINC000027314534 563042649 /nfs/dbraw/zinc/04/26/49/563042649.db2.gz AOENLWPQWKQWLB-UHFFFAOYSA-N -1 1 458.027 5.587 1 0 JKAFMM CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCCC(C)(C)C)OC(=O)CCCCC ZINC000027653600 563048944 /nfs/dbraw/zinc/04/89/44/563048944.db2.gz VMSFLPRRWKRTHB-GOSISDBHSA-N -1 1 452.525 5.172 1 0 JKAFMM O=C([O-])C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(Cl)cc1 ZINC000028568778 563070123 /nfs/dbraw/zinc/07/01/23/563070123.db2.gz HVRQQWLXXYKJKU-SFHVURJKSA-N -1 1 456.011 5.526 1 0 JKAFMM CC[C@@H](C)c1ncc([C@@H](O)c2ccccc2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569460 563070380 /nfs/dbraw/zinc/07/03/80/563070380.db2.gz BIUOUNYSALWNIX-KUHUBIRLSA-N -1 1 472.429 5.780 1 0 JKAFMM CC(C)(C)c1ccc(-c2ccc(-c3nc4ccc(C=C5SC(=S)NC5=O)cc4[nH]3)o2)cc1 ZINC000028571262 563070985 /nfs/dbraw/zinc/07/09/85/563070985.db2.gz RULUEWXZJXTVGY-BKUYFWCQSA-N -1 1 459.596 7.117 1 0 JKAFMM CC(C)(C)c1ccc(-c2ccc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)o2)cc1 ZINC000028571262 563070987 /nfs/dbraw/zinc/07/09/87/563070987.db2.gz RULUEWXZJXTVGY-BKUYFWCQSA-N -1 1 459.596 7.117 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1c(-c2ccccc2)nn(C2CCCCC2)c1SCc1ccco1 ZINC000028822832 563081336 /nfs/dbraw/zinc/08/13/36/563081336.db2.gz SYCIXUCCAOBOBY-ZHZULCJRSA-N -1 1 481.668 7.270 1 0 JKAFMM COc1ccc(COCCSc2nc([C@@H](C)c3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc1 ZINC000028863012 563083432 /nfs/dbraw/zinc/08/34/32/563083432.db2.gz ONQQMDSUBPFLNP-AWEZNQCLSA-N -1 1 479.429 5.854 1 0 JKAFMM CCc1c(=O)[n-]c(SCCOCc2ccc(OC)cc2)nc1[C@H](C)c1c(F)cccc1F ZINC000028863029 563083474 /nfs/dbraw/zinc/08/34/74/563083474.db2.gz YNGVCDFBMCDGDN-OAHLLOKOSA-N -1 1 460.546 5.080 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1ccc2c(c1)N(CCc1ccc(C(F)(F)F)cc1)C(=O)CO2 ZINC000028883423 563084861 /nfs/dbraw/zinc/08/48/61/563084861.db2.gz YUQBXATVVVPFPH-YVLHZVERSA-N -1 1 464.490 5.003 1 0 JKAFMM CC[C@@H](OC(=O)C(C)(C)C)c1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029232144 563099115 /nfs/dbraw/zinc/09/91/15/563099115.db2.gz SEHRHBLJNSKXNJ-CYBMUJFWSA-N -1 1 481.496 5.708 1 0 JKAFMM O=C1C[C@@H](c2nnn[n-]2)Oc2cc(C=Cc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029410171 563103204 /nfs/dbraw/zinc/10/32/04/563103204.db2.gz GFVXVMKTTLRFSJ-FLXGOCGUSA-N -1 1 475.508 5.204 1 0 JKAFMM O=C1C[C@@H](c2nn[n-]n2)Oc2cc(C=Cc3cccc(OCc4ccc5ccccc5n4)c3)ccc21 ZINC000029410171 563103206 /nfs/dbraw/zinc/10/32/06/563103206.db2.gz GFVXVMKTTLRFSJ-FLXGOCGUSA-N -1 1 475.508 5.204 1 0 JKAFMM Cc1oc(-c2ccc3ccccc3c2)nc1CCC(=O)c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000029553527 563106519 /nfs/dbraw/zinc/10/65/19/563106519.db2.gz RLZBJJZPVBQVFX-OYKKKHCWSA-N -1 1 468.534 5.943 1 0 JKAFMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000034243436 563112595 /nfs/dbraw/zinc/11/25/95/563112595.db2.gz UICDTFWZBSHMHC-UHFFFAOYSA-N -1 1 451.939 5.045 1 0 JKAFMM C[C@@H](CCCc1ccc(F)cc1)c1cc([O-])c2c(c1)oc(=O)c1c2CN(Cc2ccccc2)CC1 ZINC000034419473 563113574 /nfs/dbraw/zinc/11/35/74/563113574.db2.gz XSRRMLZFGDSSAD-FQEVSTJZSA-N -1 1 471.572 6.322 1 0 JKAFMM COc1cc([C@@H]([N-]C(=O)C(F)(F)F)[C@@H]2CCCCC=C2c2ccccc2)cc(OC)c1OC ZINC000036381930 563127828 /nfs/dbraw/zinc/12/78/28/563127828.db2.gz MBCAHNSOENMHEJ-DENIHFKCSA-N -1 1 463.496 5.706 1 0 JKAFMM CCOC(=O)c1ccccc1-c1c2c(c([O-])c3ncccc31)C(=O)N(Cc1ccc(F)cc1)C2 ZINC000038143454 563131638 /nfs/dbraw/zinc/13/16/38/563131638.db2.gz XZBREEPFBNJFPK-UHFFFAOYSA-N -1 1 456.473 5.079 1 0 JKAFMM CCN(Cc1nc(-c2cccc(Cl)c2)oc1C)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149640 563132038 /nfs/dbraw/zinc/13/20/38/563132038.db2.gz BATZVQCOFGOVMF-UHFFFAOYSA-N -1 1 492.847 6.642 1 0 JKAFMM CCN(c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1)[C@@](CC)(C(=O)OC)c1ccccc1 ZINC000038149621 563132059 /nfs/dbraw/zinc/13/20/59/563132059.db2.gz WRDYYYJMUBDBTD-LJQANCHMSA-N -1 1 463.418 5.304 1 0 JKAFMM CC(C)c1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(Cl)cccc1Cl ZINC000040395486 563139200 /nfs/dbraw/zinc/13/92/00/563139200.db2.gz KYXDGAPMIBPIRR-UHFFFAOYSA-N -1 1 465.377 5.905 1 0 JKAFMM O=S(=O)([N-]c1cccc(OCc2ccc3ccccc3n2)c1)c1ccc(C(F)(F)F)cc1 ZINC000040504870 563144811 /nfs/dbraw/zinc/14/48/11/563144811.db2.gz FTKPBJUQTFUYGR-UHFFFAOYSA-N -1 1 458.461 5.633 1 0 JKAFMM COc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3Cl)c(C(C)C)c(=O)[n-]2)cc1 ZINC000040895193 563153786 /nfs/dbraw/zinc/15/37/86/563153786.db2.gz BOSJDFCFMFLKDH-UHFFFAOYSA-N -1 1 460.958 5.260 1 0 JKAFMM CCCCOC(=O)[N-]C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C ZINC000040937462 563158336 /nfs/dbraw/zinc/15/83/36/563158336.db2.gz OYKUBMQMCCLMQY-UHFFFAOYSA-N -1 1 480.779 6.474 1 0 JKAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)cc2)[n-]c1=O ZINC000045351971 563191939 /nfs/dbraw/zinc/19/19/39/563191939.db2.gz PCAVJLSJKWGGFI-UHFFFAOYSA-N -1 1 468.793 5.360 1 0 JKAFMM O=c1[nH]c2cccc(Oc3cccc([N-]S(=O)(=O)c4cc(Cl)cc(C(F)(F)F)c4)c3)c2[nH]1 ZINC000045367758 563193345 /nfs/dbraw/zinc/19/33/45/563193345.db2.gz FLEMWQDSBIZWNV-UHFFFAOYSA-N -1 1 483.855 5.122 1 0 JKAFMM O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[n-]1)Nc1ccc(Cl)cc1 ZINC000045391256 563195092 /nfs/dbraw/zinc/19/50/92/563195092.db2.gz SWUPZYDZQZTRHB-UHFFFAOYSA-N -1 1 454.766 5.052 1 0 JKAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)c3ccccc23)S1 ZINC000045392625 563195273 /nfs/dbraw/zinc/19/52/73/563195273.db2.gz DQAWGRUXEPGAGZ-MRXNPFEDSA-N -1 1 452.841 5.593 1 0 JKAFMM C/C1=C/CC[C@@]2(C)Cc3c([O-])c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@@H]2[C@@H](CC1)C2(C)C ZINC000100772673 571816409 /nfs/dbraw/zinc/81/64/09/571816409.db2.gz JIUCFHYHXVNZMU-GJDMJUSJSA-N -1 1 454.607 6.241 1 0 endogenous,in-man JKAFMM O=C([O-])c1ccccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000000836181 562919184 /nfs/dbraw/zinc/91/91/84/562919184.db2.gz IWSNTIDXIKYXSU-UHFFFAOYSA-N -1 1 471.840 5.650 1 0 JKAFMM O=S(=O)([N-]c1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1 ZINC000001328949 562919939 /nfs/dbraw/zinc/91/99/39/562919939.db2.gz JBDYVDOQYCUWQG-UHFFFAOYSA-N -1 1 457.964 5.483 3 0 aggregator JKAFMM CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])c2ccccc12 ZINC000001535461 562920555 /nfs/dbraw/zinc/92/05/55/562920555.db2.gz FDCUUQDMGDDHFO-XMHGGMMESA-N -1 1 474.582 5.898 1 0 JKAFMM CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1Cl ZINC000001552598 562921242 /nfs/dbraw/zinc/92/12/42/562921242.db2.gz CJLUYTOIWIIXFZ-LICLKQGHSA-N -1 1 458.967 5.398 1 0 JKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)cc2c(Cl)n[nH]c21 ZINC000003819682 562929213 /nfs/dbraw/zinc/92/92/13/562929213.db2.gz KDXUHUVBEDXCRR-UHFFFAOYSA-N -1 1 489.428 6.405 1 0 JKAFMM CC/C(=C\C=C\C([O-])(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1 ZINC000004847300 562933804 /nfs/dbraw/zinc/93/38/04/562933804.db2.gz GDMSFPQHUTVPQR-XFNPMVETSA-N -1 1 488.468 5.662 1 0 in-vitro JKAFMM CC(C)=CCc1c2c(c([O-])c3c(=O)c4c(oc13)-c1ccc(O)cc1O[C@H]4C=C(C)C)C=CC(C)(C)O2 ZINC000006018644 562936476 /nfs/dbraw/zinc/93/64/76/562936476.db2.gz NECAWZYXMSKYRB-QFIPXVFZSA-N -1 1 486.564 6.964 1 0 JKAFMM Cc1oc2c(cc([N-]S(=O)(=O)c3ccc(C)cc3)c3ccccc23)c1C(=O)Nc1ccccc1 ZINC000006146736 562936966 /nfs/dbraw/zinc/93/69/66/562936966.db2.gz IETKQVDKLVANEI-UHFFFAOYSA-N -1 1 470.550 6.256 3 0 JKAFMM Cc1ccc(S(=O)(=O)[N-]c2cccc(OCCN(C(=O)OC(C)(C)C)c3ccncc3)c2)cc1 ZINC000013494034 562970408 /nfs/dbraw/zinc/97/04/08/562970408.db2.gz CFLPGOJWIRXDHQ-UHFFFAOYSA-N -1 1 483.590 5.011 1 0 JKAFMM O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2cc3oc4ccccc4c3cc2O)[C@@H]2CC[C@H]1C2 ZINC000013521332 562970972 /nfs/dbraw/zinc/97/09/72/562970972.db2.gz YMDHGJBWPUGMTQ-VUPARXMVSA-N -1 1 483.586 5.186 1 0 JKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3ccncc3)c2)cc2c(Cl)n[nH]c21 ZINC000013531397 562972215 /nfs/dbraw/zinc/97/22/15/562972215.db2.gz FSEOGVZURXHECV-UHFFFAOYSA-N -1 1 455.971 5.147 1 0 JKAFMM CC(C)CNc1cc([N-]S(=O)(=O)c2cccc(-c3cccc(CCO)c3)c2)cc2c(Cl)n[nH]c21 ZINC000013531426 562972219 /nfs/dbraw/zinc/97/22/19/562972219.db2.gz NUXWDZMHXKXNSQ-UHFFFAOYSA-N -1 1 499.036 5.287 1 0 JKAFMM Cc1cc(-c2cccc(S(=O)(=O)[N-]c3cc4c(Cl)n[nH]c4c(NCC(C)C)c3)c2)ccn1 ZINC000013531394 562972282 /nfs/dbraw/zinc/97/22/82/562972282.db2.gz PPEKMCUUWOJPKO-UHFFFAOYSA-N -1 1 469.998 5.455 1 0 JKAFMM Cc1cc(-c2cccc(S(=O)(=O)[N-]c3cc4c(Cl)n[nH]c4c(NCC(C)C)c3)c2)ccc1F ZINC000013531409 562972284 /nfs/dbraw/zinc/97/22/84/562972284.db2.gz ITMLFPQURMGHPP-UHFFFAOYSA-N -1 1 487.000 6.200 1 0 JKAFMM CCc1cccc(-c2cccc(S(=O)(=O)[N-]c3cc4c(C)[nH]nc4c(NCC(C)C)c3)c2)c1 ZINC000013531429 562972288 /nfs/dbraw/zinc/97/22/88/562972288.db2.gz DLLSZNVPIJKFHC-UHFFFAOYSA-N -1 1 462.619 5.969 1 0 JKAFMM O=C([O-])C(=O)Nc1cc(Cl)c(Oc2ccc(O)c(C(=O)c3ccc(Cl)cc3)c2)c(Cl)c1 ZINC000013602436 562978478 /nfs/dbraw/zinc/97/84/78/562978478.db2.gz SJNIVBQUNDUOLQ-UHFFFAOYSA-N -1 1 480.687 5.399 1 0 JKAFMM CCOCc1c2ccccc2oc1C(=O)NC1=C(C(=O)OCC)C(CC)=Nc2ccccc2[N-]1 ZINC000013660962 562982177 /nfs/dbraw/zinc/98/21/77/562982177.db2.gz ALBGZIDOKVEHKC-UHFFFAOYSA-N -1 1 461.518 5.082 1 0 JKAFMM Cc1ccc(-c2nc(CCC34CC5CC(CC(C5)C3)C4)c(C(=O)Nc3cccc(C(=O)[O-])c3)[nH]2)c(C)c1 ZINC000013674719 562983110 /nfs/dbraw/zinc/98/31/10/562983110.db2.gz CQBPOKFLLSPKGU-UHFFFAOYSA-N -1 1 497.639 6.793 1 0 JKAFMM COc1cc(CSc2nc(Cc3c(Cl)cccc3Cl)c(C)c(=O)[n-]2)cc(OC)c1 ZINC000013677570 562983638 /nfs/dbraw/zinc/98/36/38/562983638.db2.gz BKAKSNZVQCDYRT-UHFFFAOYSA-N -1 1 451.375 5.285 1 0 JKAFMM CSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000013760702 562989459 /nfs/dbraw/zinc/98/94/59/562989459.db2.gz CRAQUEHNQFQYON-UHFFFAOYSA-N -1 1 474.567 5.510 1 0 JKAFMM CCSc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nc(=S)o[nH]2)cc1 ZINC000013760703 562989466 /nfs/dbraw/zinc/98/94/66/562989466.db2.gz NQGFEUFORZPPOB-UHFFFAOYSA-N -1 1 488.594 5.901 1 0 JKAFMM CCCCc1[nH+]cc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1cc(Cl)c(C(=O)[O-])cc1Cl ZINC000013831905 562999528 /nfs/dbraw/zinc/99/95/28/562999528.db2.gz IKQPALGLFOYRMI-RIYZIHGNSA-N -1 1 493.412 6.051 1 0 JKAFMM COc1ccc([C@@H](CC(=O)[O-])Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F ZINC000013976931 563005067 /nfs/dbraw/zinc/00/50/67/563005067.db2.gz GJZSXEXGYRGEQC-GOSISDBHSA-N -1 1 469.582 5.020 1 0 JKAFMM CC(C)=CCC[C@@]1(C)C=Cc2c([C@@H]3CC(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O3)ccc(O)c2O1 ZINC000014719932 563006245 /nfs/dbraw/zinc/00/62/45/563006245.db2.gz URMUEILYNQBSDZ-QCDSWUKFSA-N -1 1 490.596 6.929 1 0 in-vitro JKAFMM CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])c(CC=C(C)C)c3O2)c(O)cc1O ZINC000014763920 563006376 /nfs/dbraw/zinc/00/63/76/563006376.db2.gz NZFNGIZKDZCAKF-SANMLTNESA-N -1 1 492.612 6.742 1 0 JKAFMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2)cc1 ZINC000020571275 563016245 /nfs/dbraw/zinc/01/62/45/563016245.db2.gz DLCOSWBDQGJKIQ-UHFFFAOYSA-N -1 1 484.002 5.825 1 0 JKAFMM CCOc1ccc2nc(Sc3ccc(NC(=O)c4ccc(C(F)(F)F)cc4[O-])cc3)sc2c1 ZINC000026506458 563029448 /nfs/dbraw/zinc/02/94/48/563029448.db2.gz UAMDDDHUVDCEFN-UHFFFAOYSA-N -1 1 490.528 6.823 1 0 JKAFMM O=c1[n-]c(SCCCCCCCSc2ccc(Cl)cc2)ncc1Cc1cccnc1 ZINC000027314135 563042634 /nfs/dbraw/zinc/04/26/34/563042634.db2.gz KMPGQDSROONSKQ-UHFFFAOYSA-N -1 1 460.068 6.244 1 0 JKAFMM O=C1[N-]C(=O)[C@H](Cc2ccc(OCCN(Cc3ccccc3)c3nc4ccccc4s3)cc2)S1 ZINC000027314497 563042638 /nfs/dbraw/zinc/04/26/38/563042638.db2.gz PGYRMYURHJSMQI-QHCPKHFHSA-N -1 1 489.622 5.276 1 0 JKAFMM C[S@](=O)c1cc(Cl)cc(CSc2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)c1[O-] ZINC000027525595 563045495 /nfs/dbraw/zinc/04/54/95/563045495.db2.gz FAGDJFOESXFUBM-WJOKGBTCSA-N -1 1 473.982 5.667 1 0 JKAFMM CS[C@@H]1Nc2ccc(N(C)Cc3ccc(S(=O)(=O)c4ccc([O-])cc4)cc3)c3cccc1c23 ZINC000027738392 563051003 /nfs/dbraw/zinc/05/10/03/563051003.db2.gz XGYQKTIKFRTZAQ-SANMLTNESA-N -1 1 476.623 5.802 1 0 JKAFMM O=S(=O)([N-]c1cccc(-c2cc(Cc3ccncc3)cc3cccnc32)c1)c1ccccc1 ZINC000028529386 563068430 /nfs/dbraw/zinc/06/84/30/563068430.db2.gz LZXLYACBALMEJP-UHFFFAOYSA-N -1 1 451.551 5.688 1 0 JKAFMM CC[C@@H](C)c1ncc([C@H](O)c2ccccc2)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569462 563070500 /nfs/dbraw/zinc/07/05/00/563070500.db2.gz BIUOUNYSALWNIX-AUUYWEPGSA-N -1 1 472.429 5.780 1 0 JKAFMM CC(C)(C)c1ccc(-c2cccc(-c3nc4cc(C=C5SC(=S)[N-]C5=O)ccc4[nH]3)c2)cc1 ZINC000028570494 563070714 /nfs/dbraw/zinc/07/07/14/563070714.db2.gz ZDLZBIIOVKVDFC-UCQKPKSFSA-N -1 1 469.635 7.524 1 0 JKAFMM CC(C)(C)c1ccc(-c2cccc(-c3nc4ccc(C=C5SC(=S)[N-]C5=O)cc4[nH]3)c2)cc1 ZINC000028570494 563070718 /nfs/dbraw/zinc/07/07/18/563070718.db2.gz ZDLZBIIOVKVDFC-UCQKPKSFSA-N -1 1 469.635 7.524 1 0 JKAFMM CCc1c(=O)[n-]c(SCCOCc2ccc(OC)cc2)nc1[C@@H](C)c1c(F)cccc1F ZINC000028863027 563083471 /nfs/dbraw/zinc/08/34/71/563083471.db2.gz YNGVCDFBMCDGDN-HNNXBMFYSA-N -1 1 460.546 5.080 1 0 JKAFMM O=C1[N-]C(=S)SC1=Cc1ccc2c(c1)N(CCc1ccc(Cl)cc1Cl)C(=O)CO2 ZINC000028883436 563084852 /nfs/dbraw/zinc/08/48/52/563084852.db2.gz KEVAKISGKYXASI-IUXPMGMMSA-N -1 1 465.383 5.291 1 0 JKAFMM Nc1ccccc1NC(=O)CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[n-]1 ZINC000029053017 563093151 /nfs/dbraw/zinc/09/31/51/563093151.db2.gz LCCPRVAYIRXPSF-UHFFFAOYSA-N -1 1 470.598 5.587 1 0 JKAFMM C[C@H](CCCc1ccc(F)cc1)c1cc([O-])c2c(c1)oc(=O)c1c2CN(Cc2ccccc2)CC1 ZINC000034419475 563113541 /nfs/dbraw/zinc/11/35/41/563113541.db2.gz XSRRMLZFGDSSAD-HXUWFJFHSA-N -1 1 471.572 6.322 1 0 JKAFMM COc1cccc(COc2ccc(-c3cnc4c(-c5nnn[n-]5)cnn4c3C3CCCCC3)cc2)c1 ZINC000034819956 563116615 /nfs/dbraw/zinc/11/66/15/563116615.db2.gz SNFPSIQNBVXRAG-UHFFFAOYSA-N -1 1 481.560 5.212 1 0 JKAFMM COc1cccc(COc2ccc(-c3cnc4c(-c5nn[n-]n5)cnn4c3C3CCCCC3)cc2)c1 ZINC000034819956 563116616 /nfs/dbraw/zinc/11/66/16/563116616.db2.gz SNFPSIQNBVXRAG-UHFFFAOYSA-N -1 1 481.560 5.212 1 0 JKAFMM CCCCN(Cc1ccc(O)c(Cl)c1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000034946705 563117562 /nfs/dbraw/zinc/11/75/62/563117562.db2.gz WOBTZYHUGUOYFA-UHFFFAOYSA-N -1 1 455.826 6.165 1 0 JKAFMM CN1CCN([C@@H]2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)[O-])cc4n3C2)CC1 ZINC000035939960 563121492 /nfs/dbraw/zinc/12/14/92/563121492.db2.gz KJZBMVNHANPLFP-QFIPXVFZSA-N -1 1 473.617 5.063 1 0 JKAFMM CC(C)N(C(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4C=C([P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000036152886 563122840 /nfs/dbraw/zinc/12/28/40/563122840.db2.gz NQPRMLZAGJVYPH-YTUIUPOLSA-N -1 1 463.599 5.882 1 0 JKAFMM COc1cc2c(c(OC)c1OC)CC(c1ccccc1)=C(c1ccccc1)C[C@H]2[N-]C(=O)C(F)(F)F ZINC000036381932 563127862 /nfs/dbraw/zinc/12/78/62/563127862.db2.gz ZXNYGXJAZWOLRO-HSZRJFAPSA-N -1 1 497.513 5.989 3 0 JKAFMM COc1ccc([C@H]2c3c(ccc4ccccc43)Oc3nc(CCc4ccccc4)[n-]c(=O)c32)cc1OC ZINC000036382507 563128121 /nfs/dbraw/zinc/12/81/21/563128121.db2.gz KNLOOSHRHMZRET-MHZLTWQESA-N -1 1 490.559 6.011 1 0 JKAFMM CC(C)(C)c1ccc(CCC(=S)NCc2ccc([N-]S(C)(=O)=O)c(C(F)(F)F)c2)cc1 ZINC000036487242 563130626 /nfs/dbraw/zinc/13/06/26/563130626.db2.gz IYNWFSGMQMALQB-UHFFFAOYSA-N -1 1 472.598 5.424 1 0 JKAFMM COc1cc2c(c(OC)c1OC)C(c1ccccc1)(c1ccccc1)C[C@@H]2[N-]C(=O)C(F)(F)F ZINC000038142328 563131344 /nfs/dbraw/zinc/13/13/44/563131344.db2.gz XABQNSIWZIEHSH-IBGZPJMESA-N -1 1 471.475 5.170 1 0 JKAFMM COC(=O)[C@@]1(c2ccccc2)CCCCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149614 563131967 /nfs/dbraw/zinc/13/19/67/563131967.db2.gz HFFCHXHRFPTTEV-IBGZPJMESA-N -1 1 461.402 5.058 1 0 JKAFMM COC(=O)[C@]1(c2ccccc2)CCCCN1c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000038149613 563132005 /nfs/dbraw/zinc/13/20/05/563132005.db2.gz HFFCHXHRFPTTEV-LJQANCHMSA-N -1 1 461.402 5.058 1 0 JKAFMM O=C([N-]C(=O)N(C(=O)OCc1ccccc1)c1ccc(C(F)(F)F)cc1)c1c(F)cccc1F ZINC000038310534 563133813 /nfs/dbraw/zinc/13/38/13/563133813.db2.gz VPWUFVMKCQTUHE-UHFFFAOYSA-N -1 1 478.373 5.677 1 0 JKAFMM CC[C@H](C)c1c(=O)[n-]c(SCC(=O)c2ccc(F)cc2)nc1Cc1c(F)cccc1Cl ZINC000040875068 563152115 /nfs/dbraw/zinc/15/21/15/563152115.db2.gz PREAJADVDJDUNM-ZDUSSCGKSA-N -1 1 462.949 5.781 1 0 JKAFMM O=C(CCc1ccccc1)C[C@@H](/C=C/c1ccccc1)c1c([O-])cc(/C=C/c2ccccc2)oc1=O ZINC000040933014 563156620 /nfs/dbraw/zinc/15/66/20/563156620.db2.gz GYEGNEMGVNMHRG-AYLXNMLLSA-N -1 1 476.572 6.905 1 0 JKAFMM CCCCC1(CCCC)OC(c2ccc3c(c2)OCO3)=NN1C(=O)[N-]C(=O)c1ccccc1Cl ZINC000040975972 563162064 /nfs/dbraw/zinc/16/20/64/563162064.db2.gz OETVMAFJBUMTCT-UHFFFAOYSA-N -1 1 485.968 5.689 1 0 JKAFMM CC(C)(C)c1csc(/C=C/c2cccc(Cn3c4ccccc4c4c3CCN(CCC(=O)[O-])C4)c2)n1 ZINC000043012414 563164180 /nfs/dbraw/zinc/16/41/80/563164180.db2.gz LIXLQTJCLAHKPU-VAWYXSNFSA-N -1 1 499.680 6.447 1 0 JKAFMM O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccc(C(F)(F)F)cc2[O-])on1 ZINC000045258350 563182942 /nfs/dbraw/zinc/18/29/42/563182942.db2.gz LMNNZFWEDIVYTD-RTBURBONSA-N -1 1 470.491 6.145 1 0 JKAFMM CC(C)=C/C=C/[C@@]1(C)CCc2c([C@@H]3CC(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O3)ccc(O)c2O1 ZINC000045283434 563183430 /nfs/dbraw/zinc/18/34/30/563183430.db2.gz FNYVZBJCIHYCGC-IPKCNSJSSA-N -1 1 490.596 6.625 1 0 JKAFMM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2)S1 ZINC000045286056 563183955 /nfs/dbraw/zinc/18/39/55/563183955.db2.gz WRYBFDMNVXHTMO-BKUYFWCQSA-N -1 1 455.457 6.275 1 0 JKAFMM CC(C)=CCC[C@@]1(C)CCc2c([C@@H]3CC(=O)c4c(O)c(CC=C(C)C)c([O-])cc4O3)ccc(O)c2O1 ZINC000045299175 563185311 /nfs/dbraw/zinc/18/53/11/563185311.db2.gz YDKQMGVESZZFGP-QCDSWUKFSA-N -1 1 492.612 6.849 1 0 JKAFMM CC(C)N1CCN(C(=O)Cn2c3cc(C(=O)[O-])ccc3c(C3CCCCC3)c2-c2ccoc2)CC1 ZINC000045369072 563193519 /nfs/dbraw/zinc/19/35/19/563193519.db2.gz OLJMSYJNZOXIEK-UHFFFAOYSA-N -1 1 477.605 5.200 1 0 JKAFMM O=C([O-])c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000053314275 563205883 /nfs/dbraw/zinc/20/58/83/563205883.db2.gz OIGUMNDUYFBXEM-UHFFFAOYSA-N -1 1 472.733 5.938 1 0 JKAFMM C/C1=C/CC[C@@]2(C)Cc3c([O-])c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@H]2[C@H]2[C@@H](CC1)C2(C)C ZINC000100772677 571816356 /nfs/dbraw/zinc/81/63/56/571816356.db2.gz JIUCFHYHXVNZMU-UEHLMNOCSA-N -1 1 454.607 6.241 1 0 endogenous,in-man JKAFMM O=c1oc2c(c([O-])c1[C@H](c1cccc(NS(=O)(=O)C3CCCCC3)c1)C1CC1)CCCCCC2 ZINC000100764254 581101471 /nfs/dbraw/zinc/10/14/71/581101471.db2.gz PZBIYZSZFJEYLQ-DEOSSOPVSA-N -1 1 485.646 5.621 1 0 JKAFMM