smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc([O-])c(CNCC(F)(F)F)c1 ZINC000096530251 390541621 /nfs/dbraw/zinc/54/16/21/390541621.db2.gz ZEISCPIWKHJNFI-UHFFFAOYSA-N -1 1 263.215 1.831 40 10 CDCBMM Cc1nnc2n1N=C(c1ccc(O)c([O-])c1O)CS2 ZINC000104210541 358951234 /nfs/dbraw/zinc/95/12/34/358951234.db2.gz WBXYDXCFUVFWEK-UHFFFAOYSA-N -1 1 278.293 1.061 40 10 CDCBMM Cc1c(C=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2n1C ZINC000408809883 278594889 /nfs/dbraw/zinc/59/48/89/278594889.db2.gz ICKHKXTWDBAHJC-UHFFFAOYSA-N -1 1 299.355 1.401 40 10 CDCBMM O=C1[N-]C(=S)N(C2CCCCC2)C(=O)C1=CNC1CC1 ZINC000103226458 1174678603 /nfs/dbraw/zinc/67/86/03/1174678603.db2.gz CRAQQJKIFIOTCC-FLIBITNWSA-N -1 1 293.392 1.610 40 10 CDCBMM O=C1[N-]C(=O)/C(=C\c2cccc(Cl)c2Cl)C(=O)N1 ZINC000016383867 280278824 /nfs/dbraw/zinc/27/88/24/280278824.db2.gz FPLWWEZUWNRVJL-UHFFFAOYSA-N -1 1 285.086 1.743 40 10 CDCBMM O=C1[N-]C(=O)/C(=C/c2cccc(Cl)c2Cl)C(=O)N1 ZINC000016383867 280278826 /nfs/dbraw/zinc/27/88/26/280278826.db2.gz FPLWWEZUWNRVJL-UHFFFAOYSA-N -1 1 285.086 1.743 40 10 CDCBMM CCOC(=O)c1ccccc1N=Cc1c(C)[n-][nH]c1=O ZINC000006195239 170182059 /nfs/dbraw/zinc/18/20/59/170182059.db2.gz FNHCRENWDCEOTC-FLIBITNWSA-N -1 1 273.292 1.665 40 10 CDCBMM Cc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1 ZINC000408913089 292040054 /nfs/dbraw/zinc/04/00/54/292040054.db2.gz KPHZTUYAAWGKHZ-JXMROGBWSA-N -1 1 260.318 1.252 40 10 CDCBMM Cc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)o1 ZINC000033326329 292040118 /nfs/dbraw/zinc/04/01/18/292040118.db2.gz PYZOIRFMEXVGJB-YVMONPNESA-N -1 1 250.279 1.685 40 10 CDCBMM O=C1C(=O)[C@H](c2ccccc2)Oc2cc([O-])cc(O)c21 ZINC000575623568 372073585 /nfs/dbraw/zinc/07/35/85/372073585.db2.gz HDTRJGVVKZGWQZ-HNNXBMFYSA-N -1 1 270.240 1.983 40 10 in-vitro CDCBMM COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)c1 ZINC000006477371 170204280 /nfs/dbraw/zinc/20/42/80/170204280.db2.gz AEOQBYKXYLYTHU-YRNVUSSQSA-N -1 1 290.344 1.260 40 10 CDCBMM CN1C(=O)/C(=C/C=C/c2ccccc2)C(=O)[N-]C1=S ZINC000408918792 277005340 /nfs/dbraw/zinc/00/53/40/277005340.db2.gz PDABHYZJVFBBDI-OSODFHRSSA-N -1 1 272.329 1.499 40 10 CDCBMM CN1C(=O)/C(=C/c2ccc(F)cc2)C(=O)[N-]C1=S ZINC000004723733 282604234 /nfs/dbraw/zinc/60/42/34/282604234.db2.gz RTGIOMZKZJMFRH-RMKNXTFCSA-N -1 1 264.281 1.082 40 10 CDCBMM Cn1c([O-])c(N=Nc2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000100357493 358827848 /nfs/dbraw/zinc/82/78/48/358827848.db2.gz OQKPXOAGYJAOSM-WWHLIQMBSA-N -1 1 280.671 1.501 40 10 CDCBMM CCCC[C@H](C=C1C(=O)[N-]C(=S)NC1=O)CC ZINC000006273856 170187507 /nfs/dbraw/zinc/18/75/07/170187507.db2.gz FKKMTTNIZWSYOP-MRVPVSSYSA-N -1 1 254.355 1.660 40 10 CDCBMM O=C1[N-]C(=S)SC1=CNc1cccc(O)c1 ZINC000090456020 357660425 /nfs/dbraw/zinc/66/04/25/357660425.db2.gz PHADUYJDAPNKCM-YVMONPNESA-N -1 1 252.320 1.793 40 10 CDCBMM CC1=NNC(=O)/C1=C\c1c([O-])c2ccccc2n(C)c1=O ZINC000016161064 397767572 /nfs/dbraw/zinc/76/75/72/397767572.db2.gz WGCJHNFLRREASW-YFHOEESVSA-N -1 1 283.287 1.133 40 10 CDCBMM Cc1occc1C(=O)[N-]N1C(=O)CSC1=S ZINC000054361158 360649298 /nfs/dbraw/zinc/64/92/98/360649298.db2.gz PONARTXVLCEWBI-UHFFFAOYSA-N -1 1 256.308 1.093 40 10 CDCBMM C[C@@H](O)CNc1nc(N)[n-]c(=O)c1N=Nc1ccccc1 ZINC000018069356 170741770 /nfs/dbraw/zinc/74/17/70/170741770.db2.gz XUNSBHWOZRDXNX-KDBARSTISA-N -1 1 288.311 1.560 40 10 CDCBMM CCn1c(C)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1C ZINC000000463325 355912185 /nfs/dbraw/zinc/91/21/85/355912185.db2.gz DJHLXJKVHRZLFE-XFFZJAGNSA-N -1 1 291.376 1.381 40 10 CDCBMM O=C1c2ccc([O-])cc2O[C@H]1Cc1ccc(O)c(O)c1 ZINC000064218989 357521094 /nfs/dbraw/zinc/52/10/94/357521094.db2.gz UXOYVVPQIIPWOW-AWEZNQCLSA-N -1 1 272.256 1.990 40 10 CDCBMM CN1C(=O)/C(=C/c2ccsc2)C(=O)[N-]C1=S ZINC000408909279 276871710 /nfs/dbraw/zinc/87/17/10/276871710.db2.gz GEFBHCPDSXRATM-QPJJXVBHSA-N -1 1 252.320 1.005 40 10 CDCBMM CC(=Cc1ccccc1)C=C1C(=O)[N-]C(=S)NC1=O ZINC000006021305 356066097 /nfs/dbraw/zinc/06/60/97/356066097.db2.gz LLLWWPYOHWAGTK-CLFYSBASSA-N -1 1 272.329 1.547 40 10 CDCBMM Cc1cc(/C=C2/NC(=S)[N-]C2=O)c(C)n1-c1ccccn1 ZINC000409224438 363972427 /nfs/dbraw/zinc/97/24/27/363972427.db2.gz HQGCGTVVERTYFI-XYOKQWHBSA-N -1 1 298.371 1.834 40 10 CDCBMM Cc1cccnc1NC=C1SC(=S)[N-]C1=O ZINC000100999737 281412624 /nfs/dbraw/zinc/41/26/24/281412624.db2.gz QBOCSZIVJVOFPG-FNORWQNLSA-N -1 1 251.336 1.791 40 10 CDCBMM O=C1C(=O)[C@@H](c2ccc(O)c(O)c2)Oc2cc([O-])ccc21 ZINC000575623589 372075284 /nfs/dbraw/zinc/07/52/84/372075284.db2.gz SIBDYBZDJHOTIP-OAHLLOKOSA-N -1 1 286.239 1.689 40 10 in-vitro CDCBMM O=C1[N-]C(=O)/C(=C\c2ccccc2Br)C(=O)N1 ZINC000001621512 296356458 /nfs/dbraw/zinc/35/64/58/296356458.db2.gz RKGKIGKAOFHESE-UHFFFAOYSA-N -1 1 295.092 1.199 40 10 CDCBMM O=C1[N-]C(=O)/C(=C/c2ccccc2Br)C(=O)N1 ZINC000001621512 296356460 /nfs/dbraw/zinc/35/64/60/296356460.db2.gz RKGKIGKAOFHESE-UHFFFAOYSA-N -1 1 295.092 1.199 40 10 CDCBMM COc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O ZINC000096193601 256817910 /nfs/dbraw/zinc/81/79/10/256817910.db2.gz LPUYKBYPMQRVJK-UHFFFAOYSA-N -1 1 296.735 1.263 40 10 CDCBMM CC1=NNC(=O)/C1=C\c1c([O-])c2cccc(C)c2[nH]c1=O ZINC000012462983 356301177 /nfs/dbraw/zinc/30/11/77/356301177.db2.gz FXDWSSQYBXGOKZ-POHAHGRESA-N -1 1 283.287 1.431 40 10 CDCBMM CN(C)c1ccc(C=C2SC(=S)[N-]C2=O)o1 ZINC000204987118 342497287 /nfs/dbraw/zinc/49/72/87/342497287.db2.gz QJSAYUUXNPJSDA-ALCCZGGFSA-N -1 1 254.336 1.834 40 10 CDCBMM CN1C(=O)/C(=C/c2ccc(Cl)cc2)C(=O)[N-]C1=S ZINC000408914472 277005409 /nfs/dbraw/zinc/00/54/09/277005409.db2.gz PXYRAVNSTKPDOJ-RMKNXTFCSA-N -1 1 280.736 1.597 40 10 CDCBMM O=C1[N-]C(=S)S/C1=C/c1cn(-c2ccccc2)nn1 ZINC000001710312 355948620 /nfs/dbraw/zinc/94/86/20/355948620.db2.gz FKAKUKHBRMRZNA-UXBLZVDNSA-N -1 1 288.357 1.756 40 10 CDCBMM CCCOc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408938229 363714012 /nfs/dbraw/zinc/71/40/12/363714012.db2.gz PLJAVSTUPYIIEK-UHFFFAOYSA-N -1 1 290.344 1.390 40 10 CDCBMM Cc1cc(N2CCCC2)ccc1/C=C1/NC(=S)[N-]C1=O ZINC000408962470 291931494 /nfs/dbraw/zinc/93/14/94/291931494.db2.gz YLMHUQJOYREMRV-UKTHLTGXSA-N -1 1 287.388 1.940 40 10 CDCBMM O=S(=O)(c1ccc([O-])cc1)c1ccc(O)c(O)c1 ZINC000115927621 348742366 /nfs/dbraw/zinc/74/23/66/348742366.db2.gz OIAHFNSAOGZMIJ-UHFFFAOYSA-N -1 1 266.274 1.636 40 10 CDCBMM NC(=O)COc1cccc(C=C2SC(=S)[N-]C2=O)c1 ZINC000107887723 186196735 /nfs/dbraw/zinc/19/67/35/186196735.db2.gz VQTIOMFAWVJSQT-UITAMQMPSA-N -1 1 294.357 1.040 40 10 CDCBMM Cc1cc(C)c(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)c1 ZINC000408914493 291792493 /nfs/dbraw/zinc/79/24/93/291792493.db2.gz YDFSYCYGCDHMCR-KPKJPENVSA-N -1 1 288.372 1.868 40 10 CDCBMM O=C(COC(=O)c1ccccc1O)c1ccc([O-])c(O)c1 ZINC000026779691 741590329 /nfs/dbraw/zinc/59/03/29/741590329.db2.gz WOIJYUXDZABXDI-UHFFFAOYSA-N -1 1 288.255 1.843 40 10 CDCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(O)cc1O ZINC000013476291 391480567 /nfs/dbraw/zinc/48/05/67/391480567.db2.gz GZGFGVYXIOPNPH-BAQGIRSFSA-N -1 1 253.304 1.587 40 10 CDCBMM O=C([O-])[C@@H]1C[NH2+][C@H](c2cc(Cl)ccc2[O-])S1 ZINC000000031872 364100508 /nfs/dbraw/zinc/10/05/08/364100508.db2.gz HPKDTYMOOPBZLD-IUCAKERBSA-N -1 1 259.714 1.834 40 10 CDCBMM O=C1[N-]C(=S)NC(=O)/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000015922267 296359373 /nfs/dbraw/zinc/35/93/73/296359373.db2.gz NUXLIUKKUOCVQG-UHFFFAOYSA-N -1 1 277.261 1.349 40 10 CDCBMM O=C1[N-]C(=S)NC(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000015922267 296359375 /nfs/dbraw/zinc/35/93/75/296359375.db2.gz NUXLIUKKUOCVQG-UHFFFAOYSA-N -1 1 277.261 1.349 40 10 CDCBMM O=C1[N-]C(=S)NC(=O)C1=Cc1ccc([N+](=O)[O-])cc1 ZINC000015922267 296359377 /nfs/dbraw/zinc/35/93/77/296359377.db2.gz NUXLIUKKUOCVQG-UHFFFAOYSA-N -1 1 277.261 1.349 40 10 CDCBMM CN1C(=O)/C(=C\c2cccs2)C(=O)[N-]C1=S ZINC000005719681 276872271 /nfs/dbraw/zinc/87/22/71/276872271.db2.gz KPIIMIARIQSBMH-ALCCZGGFSA-N -1 1 252.320 1.005 40 10 CDCBMM COc1ccc(C=CC=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000006404155 277868002 /nfs/dbraw/zinc/86/80/02/277868002.db2.gz ICKKPRWZHMGDPZ-NSCUHMNNSA-N -1 1 288.328 1.166 40 10 CDCBMM CCOC(=O)c1ccc(-n2[n-]c(NC(C)=O)cc2=O)cc1 ZINC000016687854 356445723 /nfs/dbraw/zinc/44/57/23/356445723.db2.gz WGZRCAMCBSOGDE-UHFFFAOYSA-N -1 1 289.291 1.050 40 10 CDCBMM Cc1cc(=O)oc2cc([O-])c(C[N@@H+](C)CC(=O)[O-])cc12 ZINC000003889360 301068632 /nfs/dbraw/zinc/06/86/32/301068632.db2.gz KRMRPQPGZHQMDD-UHFFFAOYSA-N -1 1 277.276 1.323 40 10 in-vitro CDCBMM CC[C@@H](C)N1C(=O)C(=CNC2CC2)C(=O)[N-]C1=S ZINC000102515065 1174667945 /nfs/dbraw/zinc/66/79/45/1174667945.db2.gz BCOJNTZDBDDBLF-WRDFDADTSA-N -1 1 267.354 1.075 40 10 CDCBMM O=C1c2ccc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O ZINC000000897128 362246686 /nfs/dbraw/zinc/24/66/86/362246686.db2.gz FNUPUYFWZXZMIE-GJZGRUSLSA-N -1 1 288.255 1.481 40 10 in-vitro CDCBMM NC(=O)COc1ccccc1C=C1SC(=S)[N-]C1=O ZINC000409340137 364039066 /nfs/dbraw/zinc/03/90/66/364039066.db2.gz QZSKNHBESFIBGZ-UITAMQMPSA-N -1 1 294.357 1.040 40 10 CDCBMM O=C([O-])c1ccc(C=C2C(=O)NC(=O)NC2=O)s1 ZINC000072932909 304231842 /nfs/dbraw/zinc/23/18/42/304231842.db2.gz OIIPLRJAHWOWLM-UHFFFAOYSA-N -1 1 266.234 1.036 40 10 CDCBMM CSC(=S)[N-]Cc1nnn(Cc2ccccc2)c1N ZINC000006425096 170200346 /nfs/dbraw/zinc/20/03/46/170200346.db2.gz RYLKDFGEJFCLSU-UHFFFAOYSA-N -1 1 293.421 1.646 40 10 CDCBMM Nc1nc(N)c(N=Nc2ccc([N+](=O)[O-])cc2)c(=O)[n-]1 ZINC000016952187 356449389 /nfs/dbraw/zinc/44/93/89/356449389.db2.gz UBAXIMPEJXLBTJ-FOCLMDBBSA-N -1 1 275.228 1.258 40 10 CDCBMM CN1C(=O)/C(=C/c2ccccc2F)C(=O)[N-]C1=S ZINC000408912491 363669642 /nfs/dbraw/zinc/66/96/42/363669642.db2.gz HELYMQOEEXZPBC-SOFGYWHQSA-N -1 1 264.281 1.082 40 10 CDCBMM CCCC=C(C=C1C(=O)[N-]C(=S)NC1=O)CC ZINC000003131529 363388441 /nfs/dbraw/zinc/38/84/41/363388441.db2.gz YSRDTPRSIYSWDN-SOFGYWHQSA-N -1 1 252.339 1.580 40 10 CDCBMM CCn1c(=O)c(/C=C2/C(=O)NN=C2C)c([O-])c2ccccc21 ZINC000100192791 358822826 /nfs/dbraw/zinc/82/28/26/358822826.db2.gz MMVSIKPRKZUCKO-DHZHZOJOSA-N -1 1 297.314 1.616 40 10 CDCBMM Cn1c([O-])c(N=Nc2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000100357486 358827894 /nfs/dbraw/zinc/82/78/94/358827894.db2.gz OQKPXOAGYJAOSM-AWZIEEHFSA-N -1 1 280.671 1.501 40 10 CDCBMM Cc1cc(=O)[n-]c(NNC(=S)Nc2ccccc2)n1 ZINC000008627227 170343433 /nfs/dbraw/zinc/34/34/33/170343433.db2.gz IZMHTIIWKTUYIE-UHFFFAOYSA-N -1 1 275.337 1.392 40 10 CDCBMM COc1cc(Cl)cc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408881839 363639924 /nfs/dbraw/zinc/63/99/24/363639924.db2.gz KSLWVROPUKYOCB-UHFFFAOYSA-N -1 1 280.667 1.098 40 10 CDCBMM COc1cc(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c1 ZINC000408881839 363639926 /nfs/dbraw/zinc/63/99/26/363639926.db2.gz KSLWVROPUKYOCB-UHFFFAOYSA-N -1 1 280.667 1.098 40 10 CDCBMM COc1cc(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c1 ZINC000408881839 363639930 /nfs/dbraw/zinc/63/99/30/363639930.db2.gz KSLWVROPUKYOCB-UHFFFAOYSA-N -1 1 280.667 1.098 40 10 CDCBMM O=C([O-])CCSN=Nc1nc2c(nc[nH]c2=O)[nH]1 ZINC000008615297 170342825 /nfs/dbraw/zinc/34/28/25/170342825.db2.gz SNBFIIAFNLYJFB-YPKPFQOOSA-N -1 1 268.258 1.265 40 10 CDCBMM CSc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000006485405 170205655 /nfs/dbraw/zinc/20/56/55/170205655.db2.gz ANSLZSKXINKKHY-UHFFFAOYSA-N -1 1 278.358 1.323 40 10 CDCBMM CCn1cccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000409398842 364081221 /nfs/dbraw/zinc/08/12/21/364081221.db2.gz DMHRBBIHAFFBDS-KAMYIIQDSA-N -1 1 281.315 1.969 40 10 CDCBMM O=C([O-])[C@H]1C[NH2+][C@@H](c2cc(Cl)ccc2[O-])S1 ZINC000008306441 170329810 /nfs/dbraw/zinc/32/98/10/170329810.db2.gz HPKDTYMOOPBZLD-RKDXNWHRSA-N -1 1 259.714 1.834 40 10 CDCBMM COc1ccccc1C=C1C(C)=NN(c2nn[n-]n2)C1=O ZINC000016160989 356432886 /nfs/dbraw/zinc/43/28/86/356432886.db2.gz MVVQXAGBUMZGDK-YFHOEESVSA-N -1 1 284.279 1.014 40 10 CDCBMM O=c1cc(CN2CCOCC2)c2cc(O)c([O-])cc2o1 ZINC000033849477 356807717 /nfs/dbraw/zinc/80/77/17/356807717.db2.gz FZRNEERXGKQYPH-UHFFFAOYSA-N -1 1 277.276 1.036 40 10 in-man CDCBMM O=C(Cc1ccc(O)c(O)c1)c1ccc([O-])cc1O ZINC000022057740 171351034 /nfs/dbraw/zinc/35/10/34/171351034.db2.gz HYSCQSOORVAXEH-UHFFFAOYSA-N -1 1 260.245 1.934 40 10 in-vitro CDCBMM CCOc1ccccc1C=C1C(=O)N(c2nn[n-]n2)N=C1C ZINC000016693350 356445609 /nfs/dbraw/zinc/44/56/09/356445609.db2.gz XCMXEVSMGRSBJS-DHZHZOJOSA-N -1 1 298.306 1.405 40 10 CDCBMM CCn1cccc1/C=C1\C(=O)[N-]C(=S)N(CC)C1=O ZINC000409392260 364076109 /nfs/dbraw/zinc/07/61/09/364076109.db2.gz OLVRSTFFEYIQJO-CSKARUKUSA-N -1 1 277.349 1.155 40 10 CDCBMM O=C1[N-]C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)N1 ZINC000003141418 296356301 /nfs/dbraw/zinc/35/63/01/296356301.db2.gz DAGARAXLFIEMDA-UHFFFAOYSA-N -1 1 284.193 1.455 40 10 CDCBMM O=C1[N-]C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)N1 ZINC000003141418 296356303 /nfs/dbraw/zinc/35/63/03/296356303.db2.gz DAGARAXLFIEMDA-UHFFFAOYSA-N -1 1 284.193 1.455 40 10 CDCBMM Cc1cccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c1 ZINC000408911972 281188886 /nfs/dbraw/zinc/18/88/86/281188886.db2.gz PFIHFCMQYAFRMA-JXMROGBWSA-N -1 1 260.318 1.252 40 10 CDCBMM CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)[N-]C1=S ZINC000000545423 355916263 /nfs/dbraw/zinc/91/62/63/355916263.db2.gz PNKUUAIIDWCSIW-FNORWQNLSA-N -1 1 295.276 1.675 40 10 CDCBMM O=C1C(=O)[C@@H](c2ccccc2)Oc2cc([O-])cc(O)c21 ZINC000575623569 372073608 /nfs/dbraw/zinc/07/36/08/372073608.db2.gz HDTRJGVVKZGWQZ-OAHLLOKOSA-N -1 1 270.240 1.983 40 10 in-vitro CDCBMM CCOC(=O)c1cnc(COc2ccc(N)cc2)[n-]c1=O ZINC000226104210 359647454 /nfs/dbraw/zinc/64/74/54/359647454.db2.gz VNFVMHYVRLKBFE-UHFFFAOYSA-N -1 1 289.291 1.520 40 10 CDCBMM CCn1c(C)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1C ZINC000409105644 327613645 /nfs/dbraw/zinc/61/36/45/327613645.db2.gz NSBAXXFLGFZFTM-UHFFFAOYSA-N -1 1 277.349 1.039 40 10 CDCBMM COc1cc(Cl)cc(C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000408871688 363623523 /nfs/dbraw/zinc/62/35/23/363623523.db2.gz ZFFGJZBZFQODQP-UHFFFAOYSA-N -1 1 296.735 1.263 40 10 CDCBMM CC[C@H](C)N1C(=O)C(=CNC2CC2)C(=O)[N-]C1=S ZINC000102515071 1174667665 /nfs/dbraw/zinc/66/76/65/1174667665.db2.gz BCOJNTZDBDDBLF-AXDULGOBSA-N -1 1 267.354 1.075 40 10 CDCBMM Cn1c([O-])c(N=Nc2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000100357482 358828124 /nfs/dbraw/zinc/82/81/24/358828124.db2.gz OQKPXOAGYJAOSM-YTCJFXPZSA-N -1 1 280.671 1.501 40 10 CDCBMM CCN1C(=O)/C(=C/c2ccsc2)C(=O)[N-]C1=S ZINC000409393004 364076680 /nfs/dbraw/zinc/07/66/80/364076680.db2.gz UPIWGBMMJQXZHO-VMPITWQZSA-N -1 1 266.347 1.395 40 10 CDCBMM O=C([O-])[C@@H]1C[NH2+][C@@H](c2cc(Cl)ccc2[O-])S1 ZINC000008306443 170329766 /nfs/dbraw/zinc/32/97/66/170329766.db2.gz HPKDTYMOOPBZLD-DTWKUNHWSA-N -1 1 259.714 1.834 40 10 CDCBMM O=C1[N-]C(=S)NC1=Cc1ccc(N2CCCC2)cc1 ZINC000004107637 296359406 /nfs/dbraw/zinc/35/94/06/296359406.db2.gz ZGHROILZYXMCEV-XFXZXTDPSA-N -1 1 273.361 1.632 40 10 CDCBMM CC(=Cc1ccccc1)C=C1C(=O)[N-]C(=S)NC1=O ZINC000004914759 275401762 /nfs/dbraw/zinc/40/17/62/275401762.db2.gz LLLWWPYOHWAGTK-VQHVLOKHSA-N -1 1 272.329 1.547 40 10 CDCBMM Cn1cccc1/C=C1/C(=O)[N-]N(c2ccccc2)C1=O ZINC000409399249 364080597 /nfs/dbraw/zinc/08/05/97/364080597.db2.gz GXKFPRNTPWJPHH-RAXLEYEMSA-N -1 1 267.288 1.487 40 10 CDCBMM O=C1[N-]C(=S)NC(=O)C1=CC=Cc1ccccc1 ZINC000004958365 326813489 /nfs/dbraw/zinc/81/34/89/326813489.db2.gz JGXUXEILGGWPJR-DAXSKMNVSA-N -1 1 258.302 1.157 40 10 CDCBMM Cc1ccc(N=Nc2c(N)nc(N)[n-]c2=O)c(C)c1 ZINC000016952181 356449614 /nfs/dbraw/zinc/44/96/14/356449614.db2.gz IGDDMOCNBANJEW-ISLYRVAYSA-N -1 1 258.285 1.967 40 10 CDCBMM Cc1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=S)NC1=O ZINC000005536640 280185067 /nfs/dbraw/zinc/18/50/67/280185067.db2.gz DFEUOFGIYVRTNN-UHFFFAOYSA-N -1 1 285.328 1.391 40 10 CDCBMM Nc1nc2[n-]c(N=Nc3ccccc3)nc2c(=O)[nH]1 ZINC000018140551 295369431 /nfs/dbraw/zinc/36/94/31/295369431.db2.gz NPENGZXGYSJPLZ-ISLYRVAYSA-N -1 1 255.241 1.644 40 10 CDCBMM C[C@H](O)CNc1nc(N)[n-]c(=O)c1N=Nc1ccccc1 ZINC000017355297 356459568 /nfs/dbraw/zinc/45/95/68/356459568.db2.gz XUNSBHWOZRDXNX-KCLWURBQSA-N -1 1 288.311 1.560 40 10 CDCBMM Cn1c([O-])c(N=Nc2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000100357488 358827666 /nfs/dbraw/zinc/82/76/66/358827666.db2.gz OQKPXOAGYJAOSM-OUBLPRSNSA-N -1 1 280.671 1.501 40 10 CDCBMM CC(=O)N1C(=S)[N-]C(=O)C1=Cc1ccc(N(C)C)cc1 ZINC000032664072 356332147 /nfs/dbraw/zinc/33/21/47/356332147.db2.gz IOHUYMIECUEXCT-WQLSENKSSA-N -1 1 289.360 1.357 40 10 CDCBMM Cc1c(/C=C2\NC(=S)[N-]C2=O)c2ccccc2n1C ZINC000103793319 364777679 /nfs/dbraw/zinc/77/76/79/364777679.db2.gz SNJGBHQQUVRLGT-XFFZJAGNSA-N -1 1 271.345 1.832 40 10 CDCBMM CC(=Cc1ccccc1)C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000408911656 275441893 /nfs/dbraw/zinc/44/18/93/275441893.db2.gz BFWUBWYNJXAVEK-AXDLQRQNSA-N -1 1 286.356 1.889 40 10 CDCBMM CC(C)(C)c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000096193609 727118622 /nfs/dbraw/zinc/11/86/22/727118622.db2.gz AXUQLAQADRBOQU-UHFFFAOYSA-N -1 1 288.372 1.898 40 10 CDCBMM O=C1c2ccc([O-])c(O)c2C(=O)c2cccc(O)c21 ZINC000005699362 285015986 /nfs/dbraw/zinc/01/59/86/285015986.db2.gz FMRLRBCECZNJNN-UHFFFAOYSA-N -1 1 256.213 1.579 40 10 CDCBMM O=C1c2ccc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O ZINC000001689529 285015896 /nfs/dbraw/zinc/01/58/96/285015896.db2.gz FNUPUYFWZXZMIE-HUUCEWRRSA-N -1 1 288.255 1.481 40 10 in-vitro CDCBMM CCN(CC)c1ccc(/C=C2/NC(=S)[N-]C2=O)c(O)c1 ZINC000408723989 260029301 /nfs/dbraw/zinc/02/93/01/260029301.db2.gz BTEJLYNHHORELQ-YRNVUSSQSA-N -1 1 291.376 1.584 40 10 CDCBMM O=C1[N-]C(=S)NC(=O)C1=CNc1ccc2ccccc2c1 ZINC000016545849 275022382 /nfs/dbraw/zinc/02/23/82/275022382.db2.gz AMQWTJALVTUNDY-UHFFFAOYSA-N -1 1 297.339 1.667 40 10 CDCBMM O=C1c2cc3c(cc2C(=O)c2cc(O)c([O-])cc21)OCO3 ZINC000005760737 280330860 /nfs/dbraw/zinc/33/08/60/280330860.db2.gz QJCWJXFQHFGCNW-UHFFFAOYSA-N -1 1 284.223 1.602 40 10 CDCBMM CCCCN1C(=O)C(=CNC2CC2)C(=O)[N-]C1=S ZINC000102532794 1174667440 /nfs/dbraw/zinc/66/74/40/1174667440.db2.gz OAOBZARGPJWFMM-CLFYSBASSA-N -1 1 267.354 1.077 40 10 CDCBMM CN1C(=O)/C(=C/c2cccc(F)c2)C(=O)[N-]C1=S ZINC000006578465 277005621 /nfs/dbraw/zinc/00/56/21/277005621.db2.gz LBIPLVIKBZYCOS-RMKNXTFCSA-N -1 1 264.281 1.082 40 10 CDCBMM O=C1C(=O)[C@H](c2ccc(O)c(O)c2)Oc2cc([O-])ccc21 ZINC000575623588 372075342 /nfs/dbraw/zinc/07/53/42/372075342.db2.gz SIBDYBZDJHOTIP-HNNXBMFYSA-N -1 1 286.239 1.689 40 10 in-vitro CDCBMM O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nn1 ZINC000001710313 355949171 /nfs/dbraw/zinc/94/91/71/355949171.db2.gz FKAKUKHBRMRZNA-POHAHGRESA-N -1 1 288.357 1.756 40 10 CDCBMM Cc1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000408911525 278576183 /nfs/dbraw/zinc/57/61/83/278576183.db2.gz NSZCBBSTUVFCNX-YRNVUSSQSA-N -1 1 299.355 1.733 40 10 CDCBMM O=C1[N-]C(=S)NC(=O)C1=CCCc1ccccc1 ZINC000001574999 355939929 /nfs/dbraw/zinc/93/99/29/355939929.db2.gz DJKLLQKMUMXYEC-UHFFFAOYSA-N -1 1 260.318 1.077 40 10 CDCBMM CCOc1cc(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)c1 ZINC000408876717 363632361 /nfs/dbraw/zinc/63/23/61/363632361.db2.gz QIUQAPSZNJQWGI-UHFFFAOYSA-N -1 1 294.694 1.488 40 10 CDCBMM CCOc1cc(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)c1 ZINC000408876717 363632364 /nfs/dbraw/zinc/63/23/64/363632364.db2.gz QIUQAPSZNJQWGI-UHFFFAOYSA-N -1 1 294.694 1.488 40 10 CDCBMM CCCC[C@@H](C=C1C(=O)[N-]C(=S)NC1=O)CC ZINC000005554220 390163595 /nfs/dbraw/zinc/16/35/95/390163595.db2.gz FKKMTTNIZWSYOP-QMMMGPOBSA-N -1 1 254.355 1.660 40 10 CDCBMM COC(=O)c1ccccc1C=C1SC(=S)[N-]C1=O ZINC000006385217 170196631 /nfs/dbraw/zinc/19/66/31/170196631.db2.gz VWQONBCXRRGQTF-RMKNXTFCSA-N -1 1 279.342 1.962 40 10 CDCBMM CC(=Cc1ccco1)C=C1C(=O)[N-]C(=S)N(C)C1=O ZINC000408913625 363678569 /nfs/dbraw/zinc/67/85/69/363678569.db2.gz MMZKGVBGMGKEGI-NBANWCDVSA-N -1 1 276.317 1.482 40 10 CDCBMM O=C1[N-]C(=S)SC1=CNc1ccccc1O ZINC000618255172 364034209 /nfs/dbraw/zinc/03/42/09/364034209.db2.gz QMFZRJCQGUNICF-YVMONPNESA-N -1 1 252.320 1.793 40 10 CDCBMM CCN1C(=O)/C(=C/c2ccc(C)s2)C(=O)[N-]C1=S ZINC000409390819 364075753 /nfs/dbraw/zinc/07/57/53/364075753.db2.gz FTPRJYCYKKMTER-RMKNXTFCSA-N -1 1 280.374 1.703 40 10 CDCBMM CN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)[N-]C1=S ZINC000408914856 289790315 /nfs/dbraw/zinc/79/03/15/289790315.db2.gz ZFRKCKJOHCGLOU-QPJJXVBHSA-N -1 1 296.735 1.302 40 10 CDCBMM O=C([O-])[C@H]1C[NH2+][C@H](c2cc(Cl)ccc2[O-])S1 ZINC000008306442 170329964 /nfs/dbraw/zinc/32/99/64/170329964.db2.gz HPKDTYMOOPBZLD-BDAKNGLRSA-N -1 1 259.714 1.834 40 10 CDCBMM O=C1[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1 ZINC000016385753 356437871 /nfs/dbraw/zinc/43/78/71/356437871.db2.gz WZOYBTMIMDOBIN-UHFFFAOYSA-N -1 1 295.638 1.838 40 10 CDCBMM O=C1[N-]C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)C(=O)N1 ZINC000016385753 356437875 /nfs/dbraw/zinc/43/78/75/356437875.db2.gz WZOYBTMIMDOBIN-UHFFFAOYSA-N -1 1 295.638 1.838 40 10 CDCBMM CCSc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000256055638 190005388 /nfs/dbraw/zinc/00/53/88/190005388.db2.gz ODEJWDRRDKSSGA-UHFFFAOYSA-N -1 1 292.385 1.713 40 10 CDCBMM