smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(Nc2nc([O-])c(CC(=O)Nc3cccc(C)c3C)s2)c1 ZINC000005553828 204214726 /nfs/dbraw/zinc/21/47/26/204214726.db2.gz UDAKFWSHXSCEIC-QGZVFWFLSA-N -1 1 367.474 4.051 40 0 FIABMM CCC[C@H](C)NC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010315013 263365087 /nfs/dbraw/zinc/36/50/87/263365087.db2.gz UPPZNCXGBDPQQY-INIZCTEOSA-N -1 1 374.506 4.023 40 0 FIABMM CCCc1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000037385883 521403121 /nfs/dbraw/zinc/40/31/21/521403121.db2.gz PVLUGYKURIFJHI-UHFFFAOYSA-N -1 1 354.269 4.202 40 0 FIABMM COc1ccc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])cc3O2)cc1 ZINC000028540277 560091656 /nfs/dbraw/zinc/09/16/56/560091656.db2.gz ZTDRTMVBTLHQII-GOSISDBHSA-N -1 1 354.402 4.322 40 0 biogenic,in-vitro FIABMM CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc([O-])c(Cl)c3)N21 ZINC000222664674 568551323 /nfs/dbraw/zinc/55/13/23/568551323.db2.gz QMDJNMDWJTVICD-CSMYWGQOSA-N -1 1 359.882 4.420 40 0 FIABMM COc1ccc(-c2cc(-c3cccs3)n(-c3nc(C)cc(=O)[n-]3)n2)cc1 ZINC000011536125 570703547 /nfs/dbraw/zinc/70/35/47/570703547.db2.gz JOTCLCDSMKROMM-UHFFFAOYSA-N -1 1 364.430 4.080 40 0 FIABMM Cc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1 ZINC000005184637 570775983 /nfs/dbraw/zinc/77/59/83/570775983.db2.gz HMMCOXWOXIAEOB-UHFFFAOYSA-N -1 1 366.442 4.048 40 0 FIABMM Cc1nnc(SC(=Cc2ccc(OC(C)C)c3ccccc23)C(=O)[O-])[nH]1 ZINC000006588242 571296880 /nfs/dbraw/zinc/29/68/80/571296880.db2.gz VIXQFYWLUSRRNZ-YVLHZVERSA-N -1 1 369.446 4.271 40 0 FIABMM Cc1nc(SC(=Cc2ccc(OC(C)C)c3ccccc23)C(=O)[O-])n[nH]1 ZINC000006588242 571296881 /nfs/dbraw/zinc/29/68/81/571296881.db2.gz VIXQFYWLUSRRNZ-YVLHZVERSA-N -1 1 369.446 4.271 40 0 FIABMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1cccc(Br)c1 ZINC000006316105 206229201 /nfs/dbraw/zinc/22/92/01/206229201.db2.gz BJMBFTYAPQSFKJ-UHFFFAOYSA-N -1 1 360.660 4.212 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)cc1OCC ZINC000007927709 206246884 /nfs/dbraw/zinc/24/68/84/206246884.db2.gz WXAFZRGAJKVGQZ-UHFFFAOYSA-N -1 1 369.870 4.247 40 0 FIABMM COc1cc(=O)c2c([O-])c(O)c(-c3ccc(O)cc3)oc-2c1CC=C(C)C ZINC000014762806 560225829 /nfs/dbraw/zinc/22/58/29/560225829.db2.gz RJANATGWWPNKAL-UHFFFAOYSA-N -1 1 368.385 4.094 40 0 biogenic,in-vitro FIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1Cl ZINC000408592948 570573555 /nfs/dbraw/zinc/57/35/55/570573555.db2.gz LBKWAIUXNDOROA-UHFFFAOYSA-N -1 1 364.225 4.332 40 0 FIABMM Cc1ccc(-c2cc(=O)[n-]c(Nc3nc(C)c4cc(C)c(C)cc4n3)n2)cc1 ZINC000020633960 570922221 /nfs/dbraw/zinc/92/22/21/570922221.db2.gz BXHMLWJGYHGBGA-UHFFFAOYSA-N -1 1 371.444 4.357 40 0 FIABMM CCCCc1c(C)nc(Nc2nc(C)c3cc(C)cc(C)c3n2)[n-]c1=O ZINC000020673162 570923228 /nfs/dbraw/zinc/92/32/28/570923228.db2.gz YYHVPQGJFXBNTO-UHFFFAOYSA-N -1 1 351.454 4.033 40 0 FIABMM CCC(CC)NC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000224047665 570975444 /nfs/dbraw/zinc/97/54/44/570975444.db2.gz KPHFEVOCITVLIQ-UHFFFAOYSA-N -1 1 374.506 4.023 40 0 FIABMM Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)[nH]c2c1 ZINC000225269805 571025363 /nfs/dbraw/zinc/02/53/63/571025363.db2.gz AJOYHCITCRUGAF-UHFFFAOYSA-N -1 1 363.442 4.339 40 0 FIABMM Cc1ccc2[nH]c(-c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)nc2c1 ZINC000225269805 571025366 /nfs/dbraw/zinc/02/53/66/571025366.db2.gz AJOYHCITCRUGAF-UHFFFAOYSA-N -1 1 363.442 4.339 40 0 FIABMM Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)[nH]c2c1 ZINC000225269805 571025372 /nfs/dbraw/zinc/02/53/72/571025372.db2.gz AJOYHCITCRUGAF-UHFFFAOYSA-N -1 1 363.442 4.339 40 0 FIABMM CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1n[n-]c(=S)n1C ZINC000085400136 571207050 /nfs/dbraw/zinc/20/70/50/571207050.db2.gz DEGULNNWCJGILG-LBPRGKRZSA-N -1 1 373.309 4.302 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3sncc3c2)cc1Cl ZINC000223009147 568590967 /nfs/dbraw/zinc/59/09/67/568590967.db2.gz JUVVWJSKMKUPHS-UHFFFAOYSA-N -1 1 368.867 4.149 40 0 FIABMM CC1(C)CCc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2O1 ZINC000223658047 568692142 /nfs/dbraw/zinc/69/21/42/568692142.db2.gz QLJSKIYTMVWJCX-UHFFFAOYSA-N -1 1 351.855 4.244 40 0 FIABMM O=C([O-])c1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)o1 ZINC000408557958 570553873 /nfs/dbraw/zinc/55/38/73/570553873.db2.gz QYPGTHJDBDOYSF-UHFFFAOYSA-N -1 1 370.217 4.362 40 0 FIABMM S=c1[n-]nc(-c2ccncc2)n1NCc1ccc(-c2ccccc2)cc1 ZINC000007601981 570791493 /nfs/dbraw/zinc/79/14/93/570791493.db2.gz XGUDQLRPHXEXJQ-UHFFFAOYSA-N -1 1 359.458 4.413 40 0 FIABMM CCC(CC)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1 ZINC000224001454 570974280 /nfs/dbraw/zinc/97/42/80/570974280.db2.gz AWPCZCXXKTVBHV-UHFFFAOYSA-N -1 1 374.506 4.023 40 0 FIABMM COc1cc(C)c(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1C ZINC000225201337 571021575 /nfs/dbraw/zinc/02/15/75/571021575.db2.gz WWXRIVKRFUAODS-UHFFFAOYSA-N -1 1 367.470 4.365 40 0 FIABMM Cc1nccnc1[C@@H]1CCCN1Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000257314088 571161078 /nfs/dbraw/zinc/16/10/78/571161078.db2.gz UVFWMOVLZAMWBD-SFHVURJKSA-N -1 1 363.417 4.080 40 0 FIABMM O=C([O-])C(=Cc1cccs1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000007603286 571299093 /nfs/dbraw/zinc/29/90/93/571299093.db2.gz USPFQYBYXNYNFX-WQLSENKSSA-N -1 1 363.851 4.404 40 0 FIABMM O=S(=O)([N-]c1ccc2oc(Cc3ccccc3)nc2c1)c1ccccc1 ZINC000010120086 206254327 /nfs/dbraw/zinc/25/43/27/206254327.db2.gz PPEGANWYJRLCNS-UHFFFAOYSA-N -1 1 364.426 4.219 40 0 FIABMM COc1ccccc1-c1n[n-]c(=S)n1NCc1ccc(SC)cc1 ZINC000008496594 263355072 /nfs/dbraw/zinc/35/50/72/263355072.db2.gz AQHXRGBHRDSGBZ-UHFFFAOYSA-N -1 1 358.492 4.082 40 0 FIABMM CSc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2 ZINC000223663796 568693846 /nfs/dbraw/zinc/69/38/46/568693846.db2.gz MJOGXVXCDYZFQU-UHFFFAOYSA-N -1 1 363.504 4.313 40 0 FIABMM CCC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000408547630 570528413 /nfs/dbraw/zinc/52/84/13/570528413.db2.gz KKDDFOQOZJNVRS-INIZCTEOSA-N -1 1 374.506 4.023 40 0 FIABMM CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)cc1 ZINC000408555521 570551687 /nfs/dbraw/zinc/55/16/87/570551687.db2.gz XKCSRKDILLUHIV-UHFFFAOYSA-N -1 1 368.842 4.018 40 0 FIABMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(C)C)cc2)cc1C(=O)NC(C)C ZINC000408596884 570576738 /nfs/dbraw/zinc/57/67/38/570576738.db2.gz TWZSHXKOYXGGLU-UHFFFAOYSA-N -1 1 374.506 4.057 40 0 FIABMM COc1cc(S(=O)(=O)[N-]c2ccc(Oc3ccccc3)cc2)ccc1F ZINC000007361133 570588667 /nfs/dbraw/zinc/58/86/67/570588667.db2.gz JBLRDJAGLGSGHL-UHFFFAOYSA-N -1 1 373.405 4.427 40 0 FIABMM CC(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)c([O-])c1 ZINC000408628641 570594262 /nfs/dbraw/zinc/59/42/62/570594262.db2.gz VUSUSTVZINJKFQ-UHFFFAOYSA-N -1 1 369.446 4.157 40 0 FIABMM CCCc1n[n-]c(=S)n1NCc1ccccc1OCc1ccc(F)cc1 ZINC000007601305 570790901 /nfs/dbraw/zinc/79/09/01/570790901.db2.gz NTEQTNUFEHWEPI-UHFFFAOYSA-N -1 1 372.469 4.355 40 0 FIABMM COc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1Cl ZINC000223981748 570973801 /nfs/dbraw/zinc/97/38/01/570973801.db2.gz GIGBJNSQUOYADD-UHFFFAOYSA-N -1 1 373.861 4.401 40 0 FIABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 ZINC000224539045 570992816 /nfs/dbraw/zinc/99/28/16/570992816.db2.gz WHEDYKOLVAIKIA-UHFFFAOYSA-N -1 1 372.471 4.110 40 0 FIABMM Cc1nnc([N-]c2cc([C@H]3CCCN3Cc3ccccc3)nc(C)n2)s1 ZINC000072360104 571184370 /nfs/dbraw/zinc/18/43/70/571184370.db2.gz DLVMRIBRESXURI-QGZVFWFLSA-N -1 1 366.494 4.026 40 0 FIABMM CCCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c2ccccc12 ZINC000072414149 571192317 /nfs/dbraw/zinc/19/23/17/571192317.db2.gz MXAYZYMMEMONLR-UHFFFAOYSA-N -1 1 371.458 4.438 40 0 FIABMM CCCOc1ccc([N-]S(=O)(=O)c2ccccc2Br)cc1 ZINC000051787012 571215963 /nfs/dbraw/zinc/21/59/63/571215963.db2.gz PTZQRAOXCSRLAE-UHFFFAOYSA-N -1 1 370.268 4.039 40 0 FIABMM O=C([O-])C(=Cc1ccccc1O)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000007603271 571299143 /nfs/dbraw/zinc/29/91/43/571299143.db2.gz MBFDURYARCIBNX-ZROIWOOFSA-N -1 1 373.821 4.049 40 0 FIABMM Cc1cc(C(=O)Nc2ccccc2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000010315045 571303009 /nfs/dbraw/zinc/30/30/09/571303009.db2.gz CTTZDJGWEYIGQV-UHFFFAOYSA-N -1 1 366.442 4.048 40 0 FIABMM O=C([N-]c1nnc([C@H]2CCCO2)s1)c1ccc(-c2ccccc2F)o1 ZINC000032502365 203872146 /nfs/dbraw/zinc/87/21/46/203872146.db2.gz ITNNZUFFGGNEPR-CQSZACIVSA-N -1 1 359.382 4.041 40 0 FIABMM CC1=Nc2c(=O)[n-]c(=S)[nH]c2N[C@@H](c2c(Cl)cccc2Cl)C1 ZINC000008653286 204337082 /nfs/dbraw/zinc/33/70/82/204337082.db2.gz NGRSGVITJHAZFF-SECBINFHSA-N -1 1 355.250 4.389 40 0 FIABMM CCCc1n[n-]c(=S)n1NCc1ccccc1OCc1ccccc1F ZINC000007601306 570667916 /nfs/dbraw/zinc/66/79/16/570667916.db2.gz RLZKNNOSFOOGTM-UHFFFAOYSA-N -1 1 372.469 4.355 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(SC)c2)cc1OCC ZINC000007360488 570790403 /nfs/dbraw/zinc/79/04/03/570790403.db2.gz YSOCEFGFJOOFTQ-UHFFFAOYSA-N -1 1 367.492 4.007 40 0 FIABMM COc1ccc2cc(S(=O)(=O)[N-]c3cccc(SC)c3)ccc2c1 ZINC000225321598 571028133 /nfs/dbraw/zinc/02/81/33/571028133.db2.gz LKPQMWXNTVIVOJ-UHFFFAOYSA-N -1 1 359.472 4.371 40 0 FIABMM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000180146120 571148506 /nfs/dbraw/zinc/14/85/06/571148506.db2.gz NWYVIPXMHWFNRP-UHFFFAOYSA-N -1 1 372.490 4.194 40 0 FIABMM Cc1nnc(SC(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)[O-])[nH]1 ZINC000006841808 571297145 /nfs/dbraw/zinc/29/71/45/571297145.db2.gz LGZDNLHQKRBHKC-ZROIWOOFSA-N -1 1 373.459 4.384 40 0 FIABMM Cc1nc(SC(=Cc2ccc(Sc3ccc(C)cc3)o2)C(=O)[O-])n[nH]1 ZINC000006841808 571297147 /nfs/dbraw/zinc/29/71/47/571297147.db2.gz LGZDNLHQKRBHKC-ZROIWOOFSA-N -1 1 373.459 4.384 40 0 FIABMM O=C([O-])c1ccccc1-c1ccc(CN2CCC[C@H]2c2ccccn2)nc1 ZINC000257246680 1093881243 /nfs/dbraw/zinc/88/12/43/1093881243.db2.gz IVGYJBKGSQUAKH-NRFANRHFSA-N -1 1 359.429 4.179 40 0 FIABMM CC[C@H]([C@H](O)c1ccc(Cl)cc1)C([O-])(C(F)(F)F)C(F)(F)F ZINC000001623591 204015519 /nfs/dbraw/zinc/01/55/19/204015519.db2.gz ZHRDRMDRIBLBEU-NXEZZACHSA-N -1 1 350.686 4.255 40 0 FIABMM COc1ccc(-c2nc(C)nc(C(F)(F)F)c2-c2cscn2)c([O-])c1 ZINC000006239003 204241947 /nfs/dbraw/zinc/24/19/47/204241947.db2.gz RPHLAGPZLFFJPU-UHFFFAOYSA-N -1 1 367.352 4.309 40 0 FIABMM CC1=Nc2c(=O)[n-]c(=S)[nH]c2N[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000008653253 204337044 /nfs/dbraw/zinc/33/70/44/204337044.db2.gz OHILTMDINUGCEO-JTQLQIEISA-N -1 1 355.250 4.389 40 0 FIABMM Cc1cccc(C(C)C)c1[N-]S(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000012198496 204441235 /nfs/dbraw/zinc/44/12/35/204441235.db2.gz GTFKFOBBVOOASM-UHFFFAOYSA-N -1 1 372.490 4.046 40 0 FIABMM Cc1nnc(SC(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)[O-])[nH]1 ZINC000006588314 206243874 /nfs/dbraw/zinc/24/38/74/206243874.db2.gz SCCRZMVZZYUUKD-ZSOIEALJSA-N -1 1 361.810 4.244 40 0 FIABMM Cc1nc(SC(=Cc2ccc(-c3cccc(Cl)c3)o2)C(=O)[O-])n[nH]1 ZINC000006588314 206243880 /nfs/dbraw/zinc/24/38/80/206243880.db2.gz SCCRZMVZZYUUKD-ZSOIEALJSA-N -1 1 361.810 4.244 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1OCC ZINC000007360999 206245231 /nfs/dbraw/zinc/24/52/31/206245231.db2.gz XDJQVSZUMBTAHL-UHFFFAOYSA-N -1 1 371.458 4.438 40 0 FIABMM Cc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000057373689 206383591 /nfs/dbraw/zinc/38/35/91/206383591.db2.gz ICEJDJNHDKLGPJ-UHFFFAOYSA-N -1 1 366.442 4.048 40 0 FIABMM Cc1nc(SCCOc2ccccc2Cl)[n-]c(=O)c1CCC(C)C ZINC000026960136 206449841 /nfs/dbraw/zinc/44/98/41/206449841.db2.gz VIELGSFNLDNMFQ-UHFFFAOYSA-N -1 1 366.914 4.491 40 0 FIABMM CCOc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2SC)cc1 ZINC000223437182 568654901 /nfs/dbraw/zinc/65/49/01/568654901.db2.gz GLNIYDVQIKKCDC-UHFFFAOYSA-N -1 1 357.884 4.261 40 0 FIABMM CCc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)ccc1OC ZINC000223684399 568700366 /nfs/dbraw/zinc/70/03/66/568700366.db2.gz HSDKZGINBHTAQW-UHFFFAOYSA-N -1 1 360.262 4.365 40 0 FIABMM CC(C)(C)C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c([O-])c1 ZINC000408624190 570590154 /nfs/dbraw/zinc/59/01/54/570590154.db2.gz BLHYXPTWLZZBRS-UHFFFAOYSA-N -1 1 369.446 4.060 40 0 FIABMM Cc1sc2[nH]c(-c3cc(Br)ccc3[O-])nc(=O)c2c1C ZINC000408734098 570684214 /nfs/dbraw/zinc/68/42/14/570684214.db2.gz DAYYSXBEPBCJIB-UHFFFAOYSA-N -1 1 351.225 4.149 40 0 FIABMM CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000409412393 570758728 /nfs/dbraw/zinc/75/87/28/570758728.db2.gz VXVJDWZNPZMRQQ-UHFFFAOYSA-N -1 1 374.506 4.024 40 0 FIABMM Cc1n[n-]c(=S)n1NCc1ccccc1OCc1ccc(Cl)cc1 ZINC000007602655 570791232 /nfs/dbraw/zinc/79/12/32/570791232.db2.gz LAKTVVWKESZPLM-UHFFFAOYSA-N -1 1 360.870 4.225 40 0 FIABMM S=c1[n-]nc(-c2ccncc2)n1NCc1cccc(Cl)c1Cl ZINC000007602065 570791304 /nfs/dbraw/zinc/79/13/04/570791304.db2.gz CHSAPURQIMYRDF-UHFFFAOYSA-N -1 1 352.250 4.053 40 0 FIABMM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000014254400 570816617 /nfs/dbraw/zinc/81/66/17/570816617.db2.gz PQXJSXFUYXDDPO-UHFFFAOYSA-N -1 1 354.269 4.373 40 0 FIABMM CCC[C@@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000027462174 570977059 /nfs/dbraw/zinc/97/70/59/570977059.db2.gz DDADSVCBVRLVQK-MRXNPFEDSA-N -1 1 374.506 4.023 40 0 FIABMM COc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCCC1CCCCC1 ZINC000077286182 571320923 /nfs/dbraw/zinc/32/09/23/571320923.db2.gz REFPRDWFDSQKAG-SFQUDFHCSA-N -1 1 361.463 4.368 40 0 in-vitro FIABMM CCc1ccc2nc(Nc3nc(-c4ccccc4C)cc(=O)[n-]3)nc(C)c2c1 ZINC000010157411 204392322 /nfs/dbraw/zinc/39/23/22/204392322.db2.gz YBQQNRUKMIFYSG-UHFFFAOYSA-N -1 1 371.444 4.303 40 0 FIABMM Cc1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000008206970 206246304 /nfs/dbraw/zinc/24/63/04/206246304.db2.gz RASVTRRPKFDCJS-UHFFFAOYSA-N -1 1 366.442 4.048 40 0 FIABMM COc1ccc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c([O-])cc3O2)cc1 ZINC000028540272 560091648 /nfs/dbraw/zinc/09/16/48/560091648.db2.gz ZTDRTMVBTLHQII-SFHVURJKSA-N -1 1 354.402 4.322 40 0 biogenic,in-vitro FIABMM CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000408545737 570527527 /nfs/dbraw/zinc/52/75/27/570527527.db2.gz NNPIZMWSFBZUJA-UHFFFAOYSA-N -1 1 374.506 4.024 40 0 FIABMM COc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cc(-c2ccccc2)n[nH]1 ZINC000408713326 570668070 /nfs/dbraw/zinc/66/80/70/570668070.db2.gz SSIRXTWPNQKYSK-UHFFFAOYSA-N -1 1 371.462 4.010 40 0 FIABMM S=c1[n-]ncn1NCc1c(OCc2ccccc2)ccc2ccccc21 ZINC000007602546 570791280 /nfs/dbraw/zinc/79/12/80/570791280.db2.gz XSLQCKDAEIXUDZ-UHFFFAOYSA-N -1 1 362.458 4.417 40 0 FIABMM CCc1nc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2s1 ZINC000022255090 570942191 /nfs/dbraw/zinc/94/21/91/570942191.db2.gz CHFFFCJNQLYIPN-UHFFFAOYSA-N -1 1 352.868 4.313 40 0 FIABMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)oc2ccccc23)cc1 ZINC000223977620 570973508 /nfs/dbraw/zinc/97/35/08/570973508.db2.gz GXSLHKQFSSRLMM-UHFFFAOYSA-N -1 1 353.399 4.395 40 0 FIABMM CCC(C)(C)NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)c(C)c1 ZINC000224000875 570974316 /nfs/dbraw/zinc/97/43/16/570974316.db2.gz OZMASDBSZDHMAR-UHFFFAOYSA-N -1 1 374.506 4.023 40 0 FIABMM Cc1cc(S(=O)(=O)[N-]c2ccc(Br)c(C)c2)ccc1F ZINC000225602281 571048590 /nfs/dbraw/zinc/04/85/90/571048590.db2.gz ZXBZPXCYOJUCCX-UHFFFAOYSA-N -1 1 358.232 4.006 40 0 FIABMM COc1ccccc1OCc1ccc(-c2n[n-]c(=S)n2CC(C)C)o1 ZINC000006616487 571071671 /nfs/dbraw/zinc/07/16/71/571071671.db2.gz GJTDVKWQSWIHSD-UHFFFAOYSA-N -1 1 359.451 4.444 40 0 FIABMM Cc1cc(S(=O)(=O)[N-]c2ccccc2C)c(C)cc1Br ZINC000072414152 571192398 /nfs/dbraw/zinc/19/23/98/571192398.db2.gz QRDQYLGARHPIRV-UHFFFAOYSA-N -1 1 354.269 4.175 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1 ZINC000005579096 204216279 /nfs/dbraw/zinc/21/62/79/204216279.db2.gz XXAOMVMYCJTEOB-UHFFFAOYSA-N -1 1 353.443 4.138 40 0 FIABMM COc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc(CC=C(C)C)c1O ZINC000004098362 206169616 /nfs/dbraw/zinc/16/96/16/206169616.db2.gz UQFQODVSORPELA-KRWDZBQOSA-N -1 1 370.401 4.027 40 0 biogenic,in-vivo FIABMM CCc1n[n-]c(=S)n1NCc1ccc(OCc2ccccc2Cl)cc1 ZINC000008339227 263354072 /nfs/dbraw/zinc/35/40/72/263354072.db2.gz HRAZJMNGRQNNRW-UHFFFAOYSA-N -1 1 374.897 4.479 40 0 FIABMM COc1ccccc1-c1n[n-]c(=S)n1NCc1c(F)cccc1Cl ZINC000008496552 263354933 /nfs/dbraw/zinc/35/49/33/263354933.db2.gz YSTVYCWULCDVBN-UHFFFAOYSA-N -1 1 364.833 4.152 40 0 FIABMM O=C1S/C(=C\c2ccc([O-])c(Cl)c2)C(=O)N1CCc1ccccc1 ZINC000409005141 570711342 /nfs/dbraw/zinc/71/13/42/570711342.db2.gz DMYJFDVTQBESSU-WJDWOHSUSA-N -1 1 359.834 4.325 40 0 FIABMM S=c1[n-]nc(-c2ccncc2)n1NCc1ccc(Cl)cc1Cl ZINC000007601805 570791272 /nfs/dbraw/zinc/79/12/72/570791272.db2.gz PYHAKXUWZQKERS-UHFFFAOYSA-N -1 1 352.250 4.053 40 0 FIABMM FC(F)(F)c1ccccc1CNn1c(=S)[n-]nc1-c1ccccc1 ZINC000007601526 570791404 /nfs/dbraw/zinc/79/14/04/570791404.db2.gz GSNXYTVHBDABJN-UHFFFAOYSA-N -1 1 350.369 4.370 40 0 FIABMM CC(C)(C)OC(=O)n1c2ccc(C#N)cc2cc1-c1ccc([O-])c(C=O)c1 ZINC000096312898 571214660 /nfs/dbraw/zinc/21/46/60/571214660.db2.gz NLGIAMSLKTVXGO-UHFFFAOYSA-N -1 1 362.385 4.481 40 0 FIABMM O=C([O-])C(=Cc1cccc(O)c1)Sc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000007603272 571299081 /nfs/dbraw/zinc/29/90/81/571299081.db2.gz WQIOUPSDZJJUJD-ZROIWOOFSA-N -1 1 373.821 4.049 40 0 FIABMM COc1ccc2cc(S(=O)(=O)[N-]c3cccc(OC(C)C)c3)ccc2c1 ZINC000225790291 209835869 /nfs/dbraw/zinc/83/58/69/209835869.db2.gz MRSVZORLFBFYSE-UHFFFAOYSA-N -1 1 371.458 4.436 40 0 FIABMM CCC[C@@H](C)NC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000010315012 263365250 /nfs/dbraw/zinc/36/52/50/263365250.db2.gz UPPZNCXGBDPQQY-MRXNPFEDSA-N -1 1 374.506 4.023 40 0 FIABMM COC(=O)c1cc(S(=O)(=O)[N-]c2c(C)cccc2C(C)C)ccc1C ZINC000223801007 568732543 /nfs/dbraw/zinc/73/25/43/568732543.db2.gz XVNJMAWJGFCDIL-UHFFFAOYSA-N -1 1 361.463 4.014 40 0 FIABMM O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1[O-] ZINC000000608319 570438255 /nfs/dbraw/zinc/43/82/55/570438255.db2.gz CTFFKFYWSOSIAA-UHFFFAOYSA-N -1 1 371.028 4.170 40 0 in-man FIABMM O=S(=O)([N-]c1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000003345329 570561264 /nfs/dbraw/zinc/56/12/64/570561264.db2.gz GROUFABUJASGPF-UHFFFAOYSA-N -1 1 351.733 4.039 40 0 FIABMM Fc1ccccc1-c1ccc(CNn2c(=S)[n-]nc2-c2ccncc2)o1 ZINC000007602145 570791201 /nfs/dbraw/zinc/79/12/01/570791201.db2.gz XHBRRZPTLVMBBE-UHFFFAOYSA-N -1 1 367.409 4.145 40 0 FIABMM Cc1n[n-]c(=S)n1NCc1ccc(OCc2ccccc2Cl)cc1 ZINC000007602662 570791364 /nfs/dbraw/zinc/79/13/64/570791364.db2.gz 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CCc1cc(C(=O)[N-]c2nnc([C@@H](C)Oc3cccc(C)c3C)s2)no1 ZINC000019522691 570891089 /nfs/dbraw/zinc/89/10/89/570891089.db2.gz KIJFHUQUXVFEAW-GFCCVEGCSA-N -1 1 372.450 4.098 40 0 FIABMM CCc1n[n-]c(=S)n1NCc1ccc2c(c1)c1ccccc1n2CC ZINC000007365438 263350136 /nfs/dbraw/zinc/35/01/36/263350136.db2.gz IMIUMNNOLKCLNC-UHFFFAOYSA-N -1 1 351.479 4.375 40 0 FIABMM Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1 ZINC000010314550 263364585 /nfs/dbraw/zinc/36/45/85/263364585.db2.gz OWVCIOVNDHKDGU-UHFFFAOYSA-N -1 1 366.442 4.048 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)cc1OCC ZINC000007927747 570593491 /nfs/dbraw/zinc/59/34/91/570593491.db2.gz YNNGNKASISBWHE-UHFFFAOYSA-N -1 1 373.833 4.077 40 0 FIABMM O=C([O-])[C@@H]1CN[C@@H](c2c(OCc3ccccc3)ccc3ccccc32)S1 ZINC000408975292 570705861 /nfs/dbraw/zinc/70/58/61/570705861.db2.gz ABNPSOQZILDMMS-AZUAARDMSA-N -1 1 365.454 4.207 40 0 FIABMM CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000409406796 570758203 /nfs/dbraw/zinc/75/82/03/570758203.db2.gz 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571337418 /nfs/dbraw/zinc/33/74/18/571337418.db2.gz PBQYYBUFGXGUSR-UHFFFAOYSA-N -1 1 369.442 4.315 40 0 FIABMM COc1cccc([N-]S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c1 ZINC000005598766 207107839 /nfs/dbraw/zinc/10/78/39/207107839.db2.gz OCDLCQVMGHZJOZ-UHFFFAOYSA-N -1 1 355.415 4.288 40 0 FIABMM O=S(=O)([N-]c1cccc2c1CCCC2)c1ccc(Br)cc1 ZINC000037385922 527253227 /nfs/dbraw/zinc/25/32/27/527253227.db2.gz WNNMWJVBZNSPMG-UHFFFAOYSA-N -1 1 366.280 4.129 40 0 FIABMM O=C([O-])[C@H]1CN[C@H](c2c(OCc3ccccc3)ccc3ccccc32)S1 ZINC000408975296 570705853 /nfs/dbraw/zinc/70/58/53/570705853.db2.gz ABNPSOQZILDMMS-QUCCMNQESA-N -1 1 365.454 4.207 40 0 FIABMM COc1ccccc1-c1n[n-]c(=S)n1NCc1ccc(C(C)C)cc1 ZINC000007602120 570791357 /nfs/dbraw/zinc/79/13/57/570791357.db2.gz XJJFNRBQDKVADK-UHFFFAOYSA-N -1 1 354.479 4.483 40 0 FIABMM Cc1n[n-]c(=S)n1NCc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000007603864 570791850 /nfs/dbraw/zinc/79/18/50/570791850.db2.gz SLOAFGBOKDZAKP-UHFFFAOYSA-N -1 1 360.870 4.225 40 0 FIABMM COc1cc(-c2n[n-]c(=S)n2[C@@H](C)c2ccccc2)cc(OC)c1OC ZINC000013151251 570824909 /nfs/dbraw/zinc/82/49/09/570824909.db2.gz IWGXJYYWUBCNBP-LBPRGKRZSA-N -1 1 371.462 4.243 40 0 FIABMM O=C([O-])c1ccc(CNCc2ccccc2OCc2ccccc2F)cc1 ZINC000016449731 570856377 /nfs/dbraw/zinc/85/63/77/570856377.db2.gz VMNVRIDJIBIDJE-UHFFFAOYSA-N -1 1 365.404 4.393 40 0 FIABMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c1 ZINC000224556145 570993194 /nfs/dbraw/zinc/99/31/94/570993194.db2.gz GHHDZJVOWDGKBK-UHFFFAOYSA-N -1 1 372.490 4.315 40 0 FIABMM O=C([O-])c1ccccc1-c1ccc(CN2CCC[C@@H]2c2cnccn2)cc1 ZINC000257318640 571161368 /nfs/dbraw/zinc/16/13/68/571161368.db2.gz VOVLHNAZGAQTRO-OAQYLSRUSA-N -1 1 359.429 4.179 40 0 FIABMM CCCOc1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000051787014 571216027 /nfs/dbraw/zinc/21/60/27/571216027.db2.gz LRGCMPSHWCXOBS-UHFFFAOYSA-N -1 1 370.268 4.039 40 0 FIABMM CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000006023954 571295206 /nfs/dbraw/zinc/29/52/06/571295206.db2.gz 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Cc1n[n-]c(=S)n1NCc1ccccc1OCc1ccccc1Cl ZINC000007602656 570791446 /nfs/dbraw/zinc/79/14/46/570791446.db2.gz NAIVMHLOQREGKC-UHFFFAOYSA-N -1 1 360.870 4.225 40 0 FIABMM Cc1onc(-c2ccccc2Cl)c1C(=O)Sc1nc(C)cc(=O)[n-]1 ZINC000016283685 570853585 /nfs/dbraw/zinc/85/35/85/570853585.db2.gz IBSPVEBZOALREF-UHFFFAOYSA-N -1 1 361.810 4.040 40 0 FIABMM Cc1cc(C)c2nc(Nc3nc(C)c(CCC(C)C)c(=O)[n-]3)nc(C)c2c1 ZINC000020673186 570923101 /nfs/dbraw/zinc/92/31/01/570923101.db2.gz IGPYUXUUPUEYMO-UHFFFAOYSA-N -1 1 365.481 4.279 40 0 FIABMM CCOc1ccc(S(=O)(=O)[N-]c2ccc3nc(C)sc3c2)cc1C ZINC000022255149 570942408 /nfs/dbraw/zinc/94/24/08/570942408.db2.gz WKGRTYSHVONYBI-UHFFFAOYSA-N -1 1 362.476 4.113 40 0 FIABMM COc1cc(S(=O)(=O)[N-]c2ccccc2-c2ccccc2)ccc1F ZINC000007360596 571298771 /nfs/dbraw/zinc/29/87/71/571298771.db2.gz XTZAALKKGQIVCX-UHFFFAOYSA-N -1 1 357.406 4.302 40 0 FIABMM O=C1S/C(=C/c2ccc([O-])c(Cl)c2)C(=O)N1Cc1ccccc1F ZINC000214362593 571307728 /nfs/dbraw/zinc/30/77/28/571307728.db2.gz 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