smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1S(=O)(=O)Nc1ccccc1OC(C)C)CCCC2 ZINC000224597195 206024232 /nfs/dbraw/zinc/02/42/32/206024232.db2.gz UKDOCXARLDBBJE-UHFFFAOYSA-N 0 2 375.490 4.162 40 0 GIABLN CCCCCOc1cc(S(=O)(=O)Nc2ccccn2)ccc1Br ZINC000028252150 570453799 /nfs/dbraw/zinc/45/37/99/570453799.db2.gz IYAYDYCLMGZKHC-UHFFFAOYSA-N 0 2 399.310 4.214 40 0 GIABLN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(Cl)cc1C ZINC000036612354 570882359 /nfs/dbraw/zinc/88/23/59/570882359.db2.gz OGILWIAZYGSDBB-MAUKXSAKSA-N 0 2 393.892 4.024 40 0 GIABLN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc(C(C)C)cc1 ZINC000036624066 570896713 /nfs/dbraw/zinc/89/67/13/570896713.db2.gz KDIHHYNMJYJXBC-UYAOXDASSA-N 0 2 387.501 4.186 40 0 GIABLN Cc1ccc(-n2[nH]c(-c3cnn4c3nc(C3CC3)cc4C(F)F)cc2=O)c(C)c1 ZINC000019132931 570958486 /nfs/dbraw/zinc/95/84/86/570958486.db2.gz QYOBIAZWNBCQBM-UHFFFAOYSA-N 0 2 395.413 4.307 40 0 GIABLN Cc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc12 ZINC000010157469 204332217 /nfs/dbraw/zinc/33/22/17/204332217.db2.gz UNMVRKCEMKMTJU-AWEZNQCLSA-N 0 2 385.427 4.286 40 0 GIABLN O=C1Nc2ccccc2/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000001007417 206210113 /nfs/dbraw/zinc/21/01/13/206210113.db2.gz BBVGRROSWSHBNU-YHYXMXQVSA-N 0 2 395.050 4.410 40 0 GIABLN Cc1nc(Nc2nc(C)c3c(n2)C[C@@H](c2ccco2)CC3=O)nc2ccccc12 ZINC000020634903 570273572 /nfs/dbraw/zinc/27/35/72/570273572.db2.gz OWAFVPBCRUKSEI-CQSZACIVSA-N 0 2 385.427 4.286 40 0 GIABLN O=S(=O)(Nc1nnc(SCc2ccccc2)s1)c1ccc(Cl)cc1 ZINC000121212157 570404391 /nfs/dbraw/zinc/40/43/91/570404391.db2.gz RPNUDDQSHGANEJ-UHFFFAOYSA-N 0 2 397.934 4.285 40 0 GIABLN CCCC[C@H](CC)CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000029710076 570478508 /nfs/dbraw/zinc/47/85/08/570478508.db2.gz MOCRDGTWEQNNKC-HNNXBMFYSA-N 0 2 394.562 4.495 40 0 GIABLN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](/C(Br)=C/c2ccccc2)[NH2+]1 ZINC000006829390 570496352 /nfs/dbraw/zinc/49/63/52/570496352.db2.gz UHPNTMYGICEKTN-BYXKJISOSA-N 0 2 397.272 4.244 40 0 GIABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)cc2C)sc2c1CCCC2 ZINC000145736368 570518746 /nfs/dbraw/zinc/51/87/46/570518746.db2.gz QMBXNFQJWOFZIH-UHFFFAOYSA-N 0 2 397.493 4.052 40 0 GIABLN CC1=NN(c2nc3ccccc3o2)C(=O)C1Cc1ccc(Br)cc1 ZINC000014607871 570893623 /nfs/dbraw/zinc/89/36/23/570893623.db2.gz GNSAKBVLILRNHO-UHFFFAOYSA-N 0 2 384.233 4.381 40 0 GIABLN Cc1[nH]n(-c2nc3ccccc3o2)c(=O)c1Cc1ccc(Br)cc1 ZINC000014607871 570893631 /nfs/dbraw/zinc/89/36/31/570893631.db2.gz GNSAKBVLILRNHO-UHFFFAOYSA-N 0 2 384.233 4.381 40 0 GIABLN Cc1ccc(-n2[nH]c(-c3cnn4c3nc(C3CC3)cc4C(F)F)cc2=O)cc1C ZINC000019214347 570961399 /nfs/dbraw/zinc/96/13/99/570961399.db2.gz DNIBOHLLPPPDHO-UHFFFAOYSA-N 0 2 395.413 4.307 40 0 GIABLN Cc1ccc(-c2nnc(NS(=O)(=O)Cc3ccccc3Cl)s2)cc1 ZINC000225145480 231033050 /nfs/dbraw/zinc/03/30/50/231033050.db2.gz JPLRXBACMSWZSE-UHFFFAOYSA-N 0 2 379.894 4.109 40 0 GIABLN Cc1cc(C)c(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)c(C)c1 ZINC000408713013 231103163 /nfs/dbraw/zinc/10/31/63/231103163.db2.gz GHLNOEBJQKVQQS-UHFFFAOYSA-N 0 2 375.881 4.456 40 0 GIABLN Cc1cc(C)c(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)c(C)c1 ZINC000408713013 231103166 /nfs/dbraw/zinc/10/31/66/231103166.db2.gz GHLNOEBJQKVQQS-UHFFFAOYSA-N 0 2 375.881 4.456 40 0 GIABLN C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 ZINC000004545833 204052236 /nfs/dbraw/zinc/05/22/36/204052236.db2.gz OCVIWFTWHXETLP-IMSXRSKXSA-N 0 2 384.435 4.128 40 0 GIABLN CCc1cccc([C@@H](C)CC)c1NC(=O)C[C@H]1C(=O)Nc2ccccc2[S@@]1=O ZINC000005721984 204148885 /nfs/dbraw/zinc/14/88/85/204148885.db2.gz KVDDCNDTBYRYTC-JDQYAXBFSA-N 0 2 398.528 4.220 40 0 GIABLN COc1c(C)cccc1C(=O)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000006234497 204171016 /nfs/dbraw/zinc/17/10/16/204171016.db2.gz QRPANTRXZCQEOZ-UHFFFAOYSA-N 0 2 385.272 4.143 40 0 GIABLN COc1cc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)c(OC)cc1Cl ZINC000072414497 205346552 /nfs/dbraw/zinc/34/65/52/205346552.db2.gz IARQFORJFMBLML-UHFFFAOYSA-N 0 2 398.893 4.076 40 0 GIABLN COc1ccc2cc(S(=O)(=O)Nc3nnc(SC(C)C)s3)ccc2c1 ZINC000223695859 570479261 /nfs/dbraw/zinc/47/92/61/570479261.db2.gz GTPNZHJZCSVDNB-UHFFFAOYSA-N 0 2 395.531 4.001 40 0 GIABLN Oc1c(Br)cc(C(=S)N2CCCCC2)cc1Br ZINC000003664215 570725876 /nfs/dbraw/zinc/72/58/76/570725876.db2.gz GTKDXYPETVOKPE-UHFFFAOYSA-N 0 2 379.117 4.079 40 0 GIABLN COc1ccccc1-c1cc(=O)n2nc(SCc3ccccc3Cl)[nH]c2n1 ZINC000101981597 231011513 /nfs/dbraw/zinc/01/15/13/231011513.db2.gz SXZPTEPJBABZFG-UHFFFAOYSA-N 0 2 398.875 4.039 40 0 GIABLN CCSc1ccccc1NS(=O)(=O)c1cc(C(=O)OC)ccc1Cl ZINC000223842346 206007873 /nfs/dbraw/zinc/00/78/73/206007873.db2.gz AMOCAAUUPVEEPJ-UHFFFAOYSA-N 0 2 385.894 4.039 40 0 GIABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(F)c(C)c2)sc2c1CCCC2 ZINC000225603262 206060196 /nfs/dbraw/zinc/06/01/96/206060196.db2.gz QLEGZZGVYOQMAP-UHFFFAOYSA-N 0 2 397.493 4.052 40 0 GIABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(Br)c(Cl)c1 ZINC000223691601 570479267 /nfs/dbraw/zinc/47/92/67/570479267.db2.gz NNTUQJMKTVFGSH-UHFFFAOYSA-N 0 2 394.649 4.051 40 0 GIABLN CC(C)C[C@H]1c2c(O)n(-c3ccc(Cl)cc3)c(O)c2ON1c1ccccc1 ZINC000101062237 570617475 /nfs/dbraw/zinc/61/74/75/570617475.db2.gz BIBIMNXLUWFCTR-OTWHNJEPSA-N 0 2 384.863 4.065 40 0 GIABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1 ZINC000005127022 570731152 /nfs/dbraw/zinc/73/11/52/570731152.db2.gz ROEJYXRMUSXTBC-UHFFFAOYSA-N 0 2 385.441 4.297 40 0 GIABLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(OC)c(OC)cc2C)C1=O ZINC000033710705 821058935 /nfs/dbraw/zinc/05/89/35/821058935.db2.gz PPYHGPMWTJXPCY-LFIBNONCSA-N 0 2 394.427 4.081 40 0 GIABLN COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000408624814 231086583 /nfs/dbraw/zinc/08/65/83/231086583.db2.gz CBUOYJIRFZVMMC-QPJJXVBHSA-N 0 2 397.283 4.234 40 0 GIABLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccs1 ZINC000006222062 204171188 /nfs/dbraw/zinc/17/11/88/204171188.db2.gz RVSUZPZJHJLLDH-UHFFFAOYSA-N 0 2 377.057 4.231 40 0 GIABLN O=C([O-])c1ccccc1Nc1cc[nH+]c2ccc(I)cc12 ZINC000078401462 205373746 /nfs/dbraw/zinc/37/37/46/205373746.db2.gz OPFKVTMGQYHHMW-UHFFFAOYSA-N 0 2 390.180 4.281 40 0 GIABLN CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCC(=O)[O-])n2)cc1 ZINC000329065954 570216131 /nfs/dbraw/zinc/21/61/31/570216131.db2.gz XVTLZWUPWJQEHQ-UHFFFAOYSA-N 0 2 376.460 4.103 40 0 GIABLN O=c1c2c(nc3cc(C4CC4)[n-]n31)CC[N@@H+](Cc1cccc(Cl)c1Cl)C2 ZINC000100724303 570275343 /nfs/dbraw/zinc/27/53/43/570275343.db2.gz LYIKHXNGRQGXHC-UHFFFAOYSA-N 0 2 389.286 4.177 40 0 GIABLN O=c1c2c(nc3cc(C4CC4)[n-]n31)CC[N@H+](Cc1cccc(Cl)c1Cl)C2 ZINC000100724303 570275345 /nfs/dbraw/zinc/27/53/45/570275345.db2.gz LYIKHXNGRQGXHC-UHFFFAOYSA-N 0 2 389.286 4.177 40 0 GIABLN COc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000222821554 570427706 /nfs/dbraw/zinc/42/77/06/570427706.db2.gz WIHKRIGHAHNVRM-UHFFFAOYSA-N 0 2 381.881 4.037 40 0 GIABLN O=C(Nc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000008697836 204283582 /nfs/dbraw/zinc/28/35/82/204283582.db2.gz HNMZEUHAHYDSJU-UHFFFAOYSA-N 0 2 392.889 4.455 40 0 GIABLN COc1ccc(C([NH2+][C@H](C(=O)[O-])c2cccs2)c2ccc(OC)cc2)cc1 ZINC000044138431 205085417 /nfs/dbraw/zinc/08/54/17/205085417.db2.gz HUESFDLHGQHADT-FQEVSTJZSA-N 0 2 383.469 4.270 40 0 GIABLN Cc1ccc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000225541773 206055326 /nfs/dbraw/zinc/05/53/26/206055326.db2.gz UDLARSXKURGCFB-UHFFFAOYSA-N 0 2 379.894 4.276 40 0 GIABLN Cc1ccccc1CS(=O)(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000225867866 222701431 /nfs/dbraw/zinc/70/14/31/222701431.db2.gz SPUIUIDSIYTHTG-UHFFFAOYSA-N 0 2 391.543 4.081 40 0 GIABLN Cc1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000010009680 204329475 /nfs/dbraw/zinc/32/94/75/204329475.db2.gz XAHQEQAXKPIDKF-UHFFFAOYSA-N 0 2 386.498 4.418 40 0 GIABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc4ccccc4c3)s2)cc1 ZINC000225532145 206054891 /nfs/dbraw/zinc/05/48/91/206054891.db2.gz ZCGLNYUTPZYDGC-UHFFFAOYSA-N 0 2 397.481 4.168 40 0 GIABLN Cc1cccc(CS(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1 ZINC000225633218 206062033 /nfs/dbraw/zinc/06/20/33/206062033.db2.gz PSFCXDLDKXEUKG-UHFFFAOYSA-N 0 2 391.543 4.081 40 0 GIABLN Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Cl ZINC000002730765 206212485 /nfs/dbraw/zinc/21/24/85/206212485.db2.gz YZCIXHDEUKQRRK-CYBMUJFWSA-N 0 2 399.911 4.294 40 0 GIABLN O=C(/C=C/c1ccco1)N1CCCC[C@@H]1c1csc(Nc2ncccn2)n1 ZINC000585292396 570261572 /nfs/dbraw/zinc/26/15/72/570261572.db2.gz LRGLSZLJIIOOFH-KXPUMZMLSA-N 0 2 381.461 4.037 40 0 GIABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(-c2ccccc2C)n[nH]1 ZINC000223263342 570454321 /nfs/dbraw/zinc/45/43/21/570454321.db2.gz OSOICEKLVVDCNP-UHFFFAOYSA-N 0 2 385.489 4.318 40 0 GIABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(C)C ZINC000225305208 570563478 /nfs/dbraw/zinc/56/34/78/570563478.db2.gz YDUJZESPGUPXKS-UHFFFAOYSA-N 0 2 389.502 4.138 40 0 GIABLN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000007405743 570758795 /nfs/dbraw/zinc/75/87/95/570758795.db2.gz FLOLKXUWBFQHSY-UHFFFAOYSA-N 0 2 395.786 4.177 40 0 GIABLN COc1ccccc1NC(=O)c1c(C)nc(Nc2nc(C)c(C)s2)nc1C ZINC000014607523 570893132 /nfs/dbraw/zinc/89/31/32/570893132.db2.gz GDXWDTKYOOSEES-UHFFFAOYSA-N 0 2 383.477 4.171 40 0 GIABLN Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Cl)c3)C2=O)c1 ZINC000409239290 231185405 /nfs/dbraw/zinc/18/54/05/231185405.db2.gz CXFXSYHGOQYOKC-OVCLIPMQSA-N 0 2 377.227 4.100 40 0 GIABLN Cc1nc(Nc2ncc3c(n2)C[C@H](c2cccs2)CC3=O)nc2ccccc12 ZINC000010157477 204331424 /nfs/dbraw/zinc/33/14/24/204331424.db2.gz SKVFPLKTEMWGDA-ZDUSSCGKSA-N 0 2 387.468 4.446 40 0 GIABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)c(C)c2)sc2c1CCCC2 ZINC000072414569 205347070 /nfs/dbraw/zinc/34/70/70/205347070.db2.gz XERPUKAZXHVMPQ-UHFFFAOYSA-N 0 2 393.530 4.221 40 0 GIABLN O=C1c2cc3ccccc3nc2S(=O)(=O)C1c1cccc(C(F)(F)F)c1 ZINC000104203004 570299104 /nfs/dbraw/zinc/29/91/04/570299104.db2.gz PFEVDQFIHPQKSN-UHFFFAOYSA-N 0 2 377.343 4.425 40 0 GIABLN Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)S1 ZINC000008277649 818028102 /nfs/dbraw/zinc/02/81/02/818028102.db2.gz JRCXKEPHFXVMPP-RIYZIHGNSA-N 0 2 389.820 4.154 40 0 GIABLN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(Cl)cc1C ZINC000036612355 207047792 /nfs/dbraw/zinc/04/77/92/207047792.db2.gz OGILWIAZYGSDBB-YJBOKZPZSA-N 0 2 393.892 4.024 40 0 GIABLN CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1C ZINC000016757339 207078615 /nfs/dbraw/zinc/07/86/15/207078615.db2.gz RTMAOLVFWGTOMO-UHFFFAOYSA-N 0 2 388.468 4.090 40 0 GIABLN COc1ccc(-c2c(O)c3c(cc4c(c3OC)CCC(C)(C)O4)oc2=O)cc1 ZINC000005408229 560201640 /nfs/dbraw/zinc/20/16/40/560201640.db2.gz WJMJXJYEGROEHH-UHFFFAOYSA-N 0 2 382.412 4.286 40 0 biogenic,in-vitro GIABLN O=C(/C=C/c1ccccc1)N1CCCC[C@H]1c1csc(Nc2ncccn2)n1 ZINC000585293063 570262221 /nfs/dbraw/zinc/26/22/21/570262221.db2.gz VTVDKPHUKOKZMO-ZGKFYVQTSA-N 0 2 391.500 4.444 40 0 GIABLN Cc1cccc(CS(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1 ZINC000222636804 570417926 /nfs/dbraw/zinc/41/79/26/570417926.db2.gz GZVBHMGSBDKHAP-UHFFFAOYSA-N 0 2 379.894 4.109 40 0 GIABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1Cl ZINC000006251749 570474451 /nfs/dbraw/zinc/47/44/51/570474451.db2.gz OOLIUOWJDSMBKK-UHFFFAOYSA-N 0 2 375.664 4.479 40 0 GIABLN CS(=O)(=O)[C@@H](CCC(=O)c1ccc2ccccc2c1)C(=O)c1ccccc1 ZINC000006425062 570479877 /nfs/dbraw/zinc/47/98/77/570479877.db2.gz RYPXKYJYIJRKHX-NRFANRHFSA-N 0 2 380.465 4.099 40 0 GIABLN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](/C(Br)=C/c2ccccc2)[NH2+]1 ZINC000006829387 570496178 /nfs/dbraw/zinc/49/61/78/570496178.db2.gz UHPNTMYGICEKTN-QDYVCHOCSA-N 0 2 397.272 4.244 40 0 GIABLN Cc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccco3)CC4=O)nc(C)c2c1 ZINC000010157473 570566522 /nfs/dbraw/zinc/56/65/22/570566522.db2.gz VDRGFWKIDYJOGH-AWEZNQCLSA-N 0 2 385.427 4.286 40 0 GIABLN CCc1nnc([N-]c2cncc([C@@H]3CCC[N@@H+]3Cc3ccccc3F)n2)s1 ZINC000072376209 208007811 /nfs/dbraw/zinc/00/78/11/208007811.db2.gz GLOMTOYNMRVUMB-INIZCTEOSA-N 0 2 384.484 4.110 40 0 GIABLN CCc1nnc([N-]c2cncc([C@@H]3CCC[N@H+]3Cc3ccccc3F)n2)s1 ZINC000072376209 208007818 /nfs/dbraw/zinc/00/78/18/208007818.db2.gz GLOMTOYNMRVUMB-INIZCTEOSA-N 0 2 384.484 4.110 40 0 GIABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408713260 533883978 /nfs/dbraw/zinc/88/39/78/533883978.db2.gz QGKUXLXBPMFLIB-UHFFFAOYSA-N 0 2 398.271 4.193 40 0 GIABLN CCc1cccc([C@@H](C)CC)c1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000005721985 570453060 /nfs/dbraw/zinc/45/30/60/570453060.db2.gz KVDDCNDTBYRYTC-ACIYMAINSA-N 0 2 398.528 4.220 40 0 GIABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c2ncccc12 ZINC000223257956 570453806 /nfs/dbraw/zinc/45/38/06/570453806.db2.gz FIBXLHZHOPQMFN-UHFFFAOYSA-N 0 2 392.864 4.096 40 0 GIABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000225567106 570589033 /nfs/dbraw/zinc/58/90/33/570589033.db2.gz REGYTUNEYJOLKE-UHFFFAOYSA-N 0 2 397.934 4.381 40 0 GIABLN O=c1cc(CSc2nc3ccccc3s2)[nH]n1-c1nc2ccccc2[nH]1 ZINC000013639493 570862611 /nfs/dbraw/zinc/86/26/11/570862611.db2.gz QJLJFVYICYQYFE-UHFFFAOYSA-N 0 2 379.470 4.356 40 0 GIABLN Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1Cl ZINC000002730764 209115783 /nfs/dbraw/zinc/11/57/83/209115783.db2.gz YZCIXHDEUKQRRK-ZDUSSCGKSA-N 0 2 399.911 4.294 40 0 GIABLN Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000003076451 570327683 /nfs/dbraw/zinc/32/76/83/570327683.db2.gz RZKNZOZEXXMDQB-UHFFFAOYSA-N 0 2 385.055 4.478 40 0 GIABLN Cc1ccc(CS(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000223015124 570437344 /nfs/dbraw/zinc/43/73/44/570437344.db2.gz XATPUQICEWYFKI-UHFFFAOYSA-N 0 2 379.894 4.109 40 0 GIABLN CCOc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000225762916 570614559 /nfs/dbraw/zinc/61/45/59/570614559.db2.gz ATLAVTPUWONTHX-UHFFFAOYSA-N 0 2 395.893 4.058 40 0 GIABLN O=C1[C@H]2[C@H](C(=O)N1c1ccccc1S)C1c3ccccc3C2c2ccccc21 ZINC000004666237 570636226 /nfs/dbraw/zinc/63/62/26/570636226.db2.gz SLKVZVWZWZGCHA-LIKPIUCQSA-N 0 2 383.472 4.372 40 0 GIABLN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccc(C(C)C)cc1 ZINC000036624062 207053055 /nfs/dbraw/zinc/05/30/55/207053055.db2.gz 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O=c1cc(COc2ccc(Cl)cc2Cl)[nH]n1-c1nc2ccccc2[nH]1 ZINC000014607928 221313118 /nfs/dbraw/zinc/31/31/18/221313118.db2.gz PIDNJJWEIYAWCW-UHFFFAOYSA-N 0 2 375.215 4.340 40 0 GIABLN O=C1C(=C(O)c2ccccc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 ZINC000100404897 136189129 /nfs/dbraw/zinc/18/91/29/136189129.db2.gz QPFIXCGHRVHWOR-UHFFFAOYSA-N 0 2 384.391 4.156 40 0 GIABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(C)ccc2C)sc2c1CCCC2 ZINC000072414568 222257863 /nfs/dbraw/zinc/25/78/63/222257863.db2.gz MWKXCLHXEKSOLT-UHFFFAOYSA-N 0 2 393.530 4.221 40 0 GIABLN CCc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000005985158 570463836 /nfs/dbraw/zinc/46/38/36/570463836.db2.gz KWVRQFAPOKHPHQ-UHFFFAOYSA-N 0 2 399.299 4.153 40 0 GIABLN O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000006251328 570474365 /nfs/dbraw/zinc/47/43/65/570474365.db2.gz YSWBFSXZMJEMNK-UHFFFAOYSA-N 0 2 389.691 4.408 40 0 GIABLN CCCCOC(=O)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000008833693 570772855 /nfs/dbraw/zinc/77/28/55/570772855.db2.gz YHSHTZOELKLANQ-UHFFFAOYSA-N 0 2 390.486 4.054 40 0 GIABLN CSC[C@@H]([NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-] ZINC000211634246 570975574 /nfs/dbraw/zinc/97/55/74/570975574.db2.gz UUXMTSYUXJSWLN-OAQYLSRUSA-N 0 2 377.509 4.384 40 0 GIABLN O=C([O-])c1c[nH+]c2cc(C(F)(F)F)ccc2c1Nc1ccc2c(c1)OCO2 ZINC000001586164 212250996 /nfs/dbraw/zinc/25/09/96/212250996.db2.gz FRKZEADZOHQZKP-UHFFFAOYSA-N 0 2 376.290 4.424 40 0 GIABLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)(C)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016607673 221366472 /nfs/dbraw/zinc/36/64/72/221366472.db2.gz YDMZXGPBPJQQPH-BGYRXZFFSA-N 0 2 388.471 4.090 40 0 GIABLN O=C([O-])c1cccc(Nc2cc[nH+]c3ccc(I)cc23)c1 ZINC000078401460 222296928 /nfs/dbraw/zinc/29/69/28/222296928.db2.gz PJWJUMMGIVCYGY-UHFFFAOYSA-N 0 2 390.180 4.281 40 0 GIABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC ZINC000022259114 570311629 /nfs/dbraw/zinc/31/16/29/570311629.db2.gz BHMGARTYXOIKGI-UHFFFAOYSA-N 0 2 376.261 4.120 40 0 GIABLN Nc1cc(-c2c(O)c3ccccc3n(-c3ccccc3)c2=O)nn1-c1ccccc1 ZINC000103565469 570412973 /nfs/dbraw/zinc/41/29/73/570412973.db2.gz ZKCQMCXPIDHNQL-UHFFFAOYSA-N 0 2 394.434 4.131 40 0 GIABLN CCCSc1nnc(NS(=O)(=O)c2cc(Cl)ccc2Cl)s1 ZINC000223982661 570492669 /nfs/dbraw/zinc/49/26/69/570492669.db2.gz CLPKQCWPYBQCRH-UHFFFAOYSA-N 0 2 384.335 4.148 40 0 GIABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1 ZINC000224478972 570515191 /nfs/dbraw/zinc/51/51/91/570515191.db2.gz NHYHDMKKJCHPDR-UHFFFAOYSA-N 0 2 377.516 4.036 40 0 GIABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc3ccccc3c2)s1 ZINC000225386530 570568811 /nfs/dbraw/zinc/56/88/11/570568811.db2.gz VQKZYSURUJRMGM-UHFFFAOYSA-N 0 2 379.532 4.240 40 0 GIABLN CCCSc1nnc(NS(=O)(=O)c2ccc3cc(OC)ccc3c2)s1 ZINC000225449578 570575351 /nfs/dbraw/zinc/57/53/51/570575351.db2.gz IOINXUGTGGXBSD-UHFFFAOYSA-N 0 2 395.531 4.003 40 0 GIABLN CCCSc1nnc(NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)s1 ZINC000225672599 570601339 /nfs/dbraw/zinc/60/13/39/570601339.db2.gz UMLPVRIMRKLBRB-UHFFFAOYSA-N 0 2 398.362 4.289 40 0 GIABLN O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 ZINC000225766813 570615013 /nfs/dbraw/zinc/61/50/13/570615013.db2.gz JQYUBQDLLIYIMS-UHFFFAOYSA-N 0 2 386.285 4.313 40 0 GIABLN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccc(C(C)C)cc1 ZINC000036624068 570896738 /nfs/dbraw/zinc/89/67/38/570896738.db2.gz KDIHHYNMJYJXBC-QUCCMNQESA-N 0 2 387.501 4.186 40 0 GIABLN