smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1C=Cc2ccc(C)cc2C1=C1SC(=S)[N-]C1=O ZINC000103592022 276358012 /nfs/dbraw/zinc/35/80/12/276358012.db2.gz SWEDOSHAXWCQMX-OUKQBFOZSA-N -1 1 302.424 3.118 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C\c1c(Cl)cc(O)cc1Cl ZINC000575327271 435030177 /nfs/dbraw/zinc/03/01/77/435030177.db2.gz LEELKZQOBLLNRE-BAQGIRSFSA-N -1 1 306.195 3.188 10 10 DGCEMM C[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1 ZINC000021024860 182261704 /nfs/dbraw/zinc/26/17/04/182261704.db2.gz UOLDVXMOHMTXKO-AWEZNQCLSA-N -1 1 321.380 3.047 10 10 DGCEMM Cc1nnc(CNCc2cc(Cl)cc(Cl)c2[O-])s1 ZINC000391820253 685212455 /nfs/dbraw/zinc/21/24/55/685212455.db2.gz SNEYUOUJMHLCQH-UHFFFAOYSA-N -1 1 304.202 3.149 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCCC(F)(F)C2)c1[O-] ZINC000404775880 1199584150 /nfs/dbraw/zinc/58/41/50/1199584150.db2.gz STHMAGDNSGOTSS-UHFFFAOYSA-N -1 1 303.736 3.479 10 10 DGCEMM CCN1C=Cc2cc(C)ccc2C1=C1SC(=S)[N-]C1=O ZINC000103592002 276357952 /nfs/dbraw/zinc/35/79/52/276357952.db2.gz KKXNELZLCKODOA-OUKQBFOZSA-N -1 1 302.424 3.118 10 10 DGCEMM CCc1cc(O)ccc1[N-]S(=O)(=O)c1cc(C)sc1C ZINC000189432812 523829853 /nfs/dbraw/zinc/82/98/53/523829853.db2.gz OJSTVNAKHXTTKK-UHFFFAOYSA-N -1 1 311.428 3.434 10 10 DGCEMM Cc1ccc(CN(C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])o1 ZINC000160852081 655686910 /nfs/dbraw/zinc/68/69/10/655686910.db2.gz NNCBMOKIAQBNIU-UHFFFAOYSA-N -1 1 310.737 3.487 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C/c1cccc(OCC(F)(F)F)c1 ZINC000255867357 655920616 /nfs/dbraw/zinc/92/06/16/655920616.db2.gz JSJMWNRMRPSQHG-WEVVVXLNSA-N -1 1 319.329 3.117 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCCC[C@@H]32)c1[O-] ZINC000120824746 622024583 /nfs/dbraw/zinc/02/45/83/622024583.db2.gz UADBKVNAUDJEMW-HOTGVXAUSA-N -1 1 323.820 3.392 10 10 DGCEMM Oc1c(F)cccc1C[NH2+]Cc1ccc(Br)o1 ZINC000378915518 1197701363 /nfs/dbraw/zinc/70/13/63/1197701363.db2.gz MJTNUDZKBUPPCQ-UHFFFAOYSA-N -1 1 300.127 3.177 10 10 DGCEMM CCN1C=C(C)c2ccccc2C1=C1SC(=S)[N-]C1=O ZINC000103592031 279254660 /nfs/dbraw/zinc/25/46/60/279254660.db2.gz XCZALAGHVMZUBZ-OUKQBFOZSA-N -1 1 302.424 3.199 10 10 DGCEMM CNC(=O)c1ccc(NCc2cccc(Cl)c2[O-])c(C)c1 ZINC000165006153 1203726362 /nfs/dbraw/zinc/72/63/62/1203726362.db2.gz FISYOTMHPHSTDK-UHFFFAOYSA-N -1 1 304.777 3.326 10 10 DGCEMM CCNC(=O)c1ccc(NCc2cccc(Cl)c2[O-])cc1 ZINC000164994405 1092015291 /nfs/dbraw/zinc/01/52/91/1092015291.db2.gz QOAXKYYKVKAZCZ-UHFFFAOYSA-N -1 1 304.777 3.407 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCCC[C@H]32)c1[O-] ZINC000249892139 657437534 /nfs/dbraw/zinc/43/75/34/657437534.db2.gz UADBKVNAUDJEMW-CVEARBPZSA-N -1 1 323.820 3.392 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C/c1ccc(Br)c(F)c1 ZINC000121696817 622173999 /nfs/dbraw/zinc/17/39/99/622173999.db2.gz RUDBYMYXYGKSNB-XBXARRHUSA-N -1 1 318.192 3.077 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C/c1ccc(-c2ccncc2)cc1F ZINC000129688023 625741045 /nfs/dbraw/zinc/74/10/45/625741045.db2.gz VTTCWHLMXIMRPV-MDWZMJQESA-N -1 1 316.382 3.377 10 10 DGCEMM [O-]c1c(Cl)cccc1CNc1cccc2c1OCC[C@@H]2O ZINC000185578530 228394347 /nfs/dbraw/zinc/39/43/47/228394347.db2.gz PGMPBCUYJXBXIL-AWEZNQCLSA-N -1 1 305.761 3.474 10 10 DGCEMM O=C1[N-]C(=S)SC1=Cc1cc(Br)cs1 ZINC000002536780 280277071 /nfs/dbraw/zinc/27/70/71/280277071.db2.gz GNMIZFDTQTZKRL-KXFIGUGUSA-N -1 1 306.231 3.411 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@@H]3CCCC[C@@H]32)c1[O-] ZINC000120824869 622024633 /nfs/dbraw/zinc/02/46/33/622024633.db2.gz UADBKVNAUDJEMW-JKSUJKDBSA-N -1 1 323.820 3.392 10 10 DGCEMM O=C([O-])[C@@H]1CCCC[N@H+]1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000086729853 662219363 /nfs/dbraw/zinc/21/93/63/662219363.db2.gz ABRVQHIPVOTENS-NSHDSACASA-N -1 1 304.173 3.138 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN(C)Cc2ccns2)c1[O-] ZINC000404492149 1094259818 /nfs/dbraw/zinc/25/98/18/1094259818.db2.gz VJPGTODWRYGOQF-UHFFFAOYSA-N -1 1 310.806 3.337 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C\c1cccc(OCC(F)(F)F)c1 ZINC000128006182 655815396 /nfs/dbraw/zinc/81/53/96/655815396.db2.gz JSJMWNRMRPSQHG-UITAMQMPSA-N -1 1 319.329 3.117 10 10 DGCEMM C[C@@H](N[C@@H](C)c1ccc(F)c(F)c1[O-])c1nnc2n1CCCC2 ZINC000187738938 337269627 /nfs/dbraw/zinc/26/96/27/337269627.db2.gz PNVROBRFAKPNIE-VHSXEESVSA-N -1 1 322.359 3.010 10 10 DGCEMM [O-]c1c(F)cc(F)cc1CNc1cncc(Br)c1 ZINC000117862683 1199849807 /nfs/dbraw/zinc/84/98/07/1199849807.db2.gz ARUWIJKSEDMCPD-UHFFFAOYSA-N -1 1 315.117 3.440 10 10 DGCEMM O=[N+]([O-])c1ccc(O)c([O-])c1Sc1nc2ccccc2o1 ZINC000584629644 337376531 /nfs/dbraw/zinc/37/65/31/337376531.db2.gz MPRRTZWDMMUTBU-UHFFFAOYSA-N -1 1 304.283 3.298 10 10 DGCEMM CN(CC(=O)NC(C)(C)C)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000120677223 621969455 /nfs/dbraw/zinc/96/94/55/621969455.db2.gz NEBWIPFEVISJGV-UHFFFAOYSA-N -1 1 319.232 3.046 10 10 DGCEMM CN(C)Cc1c([O-])ccc2c(=O)c(-c3ccccc3F)coc21 ZINC000072238418 191082276 /nfs/dbraw/zinc/08/22/76/191082276.db2.gz NCHGNRHJSAUMHE-UHFFFAOYSA-N -1 1 313.328 3.366 10 10 DGCEMM COc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCC(C)C ZINC000016575351 182049755 /nfs/dbraw/zinc/04/97/55/182049755.db2.gz KYEACSSHWLSCBK-QPEQYQDCSA-N -1 1 323.439 3.219 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCC[C@H]32)c1[O-] ZINC000227156246 432710354 /nfs/dbraw/zinc/71/03/54/432710354.db2.gz KPVKPOHRXDEQQL-CABCVRRESA-N -1 1 309.793 3.002 10 10 DGCEMM C[C@H](N[C@@H](C)c1ccc(F)c(F)c1[O-])c1nnc2n1CCCC2 ZINC000187738903 337269710 /nfs/dbraw/zinc/26/97/10/337269710.db2.gz PNVROBRFAKPNIE-UWVGGRQHSA-N -1 1 322.359 3.010 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@@H]3CCC[C@H]32)c1[O-] ZINC000227156239 432709591 /nfs/dbraw/zinc/70/95/91/432709591.db2.gz KPVKPOHRXDEQQL-HUUCEWRRSA-N -1 1 309.793 3.002 10 10 DGCEMM [O-]c1c(Cl)cc(Cl)cc1CN1CCC[C@H]2COC[C@H]21 ZINC000368529161 434577482 /nfs/dbraw/zinc/57/74/82/434577482.db2.gz YPICMJUKXPVRDT-TVQRCGJNSA-N -1 1 302.201 3.310 10 10 DGCEMM Cc1cc([N-]S(=O)(=O)c2cccc3ncccc32)ccc1O ZINC000136493385 627092923 /nfs/dbraw/zinc/09/29/23/627092923.db2.gz PQESGSPNUPABBU-UHFFFAOYSA-N -1 1 314.366 3.050 10 10 DGCEMM C[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccccc1 ZINC000021024868 182261573 /nfs/dbraw/zinc/26/15/73/182261573.db2.gz UOLDVXMOHMTXKO-CQSZACIVSA-N -1 1 321.380 3.047 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C\c1ccc(-c2ccncc2)cc1F ZINC000178886859 228347827 /nfs/dbraw/zinc/34/78/27/228347827.db2.gz VTTCWHLMXIMRPV-JYRVWZFOSA-N -1 1 316.382 3.377 10 10 DGCEMM COc1cc(Cl)cc(C[N@H+]2CCC[C@H]2c2cnn(C)c2)c1O ZINC000184688746 432420708 /nfs/dbraw/zinc/42/07/08/432420708.db2.gz OYTRQLDYNFEATN-AWEZNQCLSA-N -1 1 321.808 3.125 10 10 DGCEMM Cc1cnn([C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000123024736 431852704 /nfs/dbraw/zinc/85/27/04/431852704.db2.gz HVSNAUDMNOTSCM-OAHLLOKOSA-N -1 1 305.809 3.388 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@H]3CCC[C@@H]32)c1[O-] ZINC000043426174 431868328 /nfs/dbraw/zinc/86/83/28/431868328.db2.gz KPVKPOHRXDEQQL-GJZGRUSLSA-N -1 1 309.793 3.002 10 10 DGCEMM O=S(=O)([N-]c1ccc(O)cc1F)c1c(F)cccc1Cl ZINC000126402775 623829928 /nfs/dbraw/zinc/82/99/28/623829928.db2.gz WMJWQGLHCCHWRC-UHFFFAOYSA-N -1 1 319.716 3.125 10 10 DGCEMM CCCCN1C(=O)C(=CC=Cc2ccco2)C(=O)[N-]C1=S ZINC000056663627 658978795 /nfs/dbraw/zinc/97/87/95/658978795.db2.gz SULBKQYHOFOKGZ-XWBYBSRJSA-N -1 1 304.371 3.103 10 10 DGCEMM COc1cc(Cl)cc(C[N@@H+]2CCO[C@@H]3CCCC[C@@H]32)c1O ZINC000184681942 432421347 /nfs/dbraw/zinc/42/13/47/432421347.db2.gz OHEMTXLBEIOJFJ-UONOGXRCSA-N -1 1 311.809 3.198 10 10 DGCEMM O=C1[N-]C(=S)S/C1=C\c1ccc(Br)c(F)c1 ZINC000255054256 655579949 /nfs/dbraw/zinc/57/99/49/655579949.db2.gz RUDBYMYXYGKSNB-YWEYNIOJSA-N -1 1 318.192 3.077 10 10 DGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@@H]3CCCC[C@H]32)c1[O-] ZINC000249892140 657437157 /nfs/dbraw/zinc/43/71/57/657437157.db2.gz UADBKVNAUDJEMW-HZPDHXFCSA-N -1 1 323.820 3.392 10 10 DGCEMM Cc1nn(C)c2ncc(NCc3cccc(Cl)c3[O-])cc12 ZINC000164990162 1203722388 /nfs/dbraw/zinc/72/23/88/1203722388.db2.gz PMQJYCQPLHWSDN-UHFFFAOYSA-N -1 1 302.765 3.248 10 10 DGCEMM C[C@@H](N[C@@H](C)c1nnc2n1CCCC2)c1ccc(F)c(F)c1[O-] ZINC000187738920 337269732 /nfs/dbraw/zinc/26/97/32/337269732.db2.gz PNVROBRFAKPNIE-ZJUUUORDSA-N -1 1 322.359 3.010 10 10 DGCEMM [O-]c1c(Cl)cccc1CNc1cccc2c1OCC[C@H]2O ZINC000185578544 228393994 /nfs/dbraw/zinc/39/39/94/228393994.db2.gz PGMPBCUYJXBXIL-CQSZACIVSA-N -1 1 305.761 3.474 10 10 DGCEMM C[C@@H](N[C@H](C)c1ccc(F)c(F)c1[O-])c1nnc2n1CCCC2 ZINC000187738955 337269701 /nfs/dbraw/zinc/26/97/01/337269701.db2.gz PNVROBRFAKPNIE-NXEZZACHSA-N -1 1 322.359 3.010 10 10 DGCEMM Cc1cnn([C@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000123024968 431852513 /nfs/dbraw/zinc/85/25/13/431852513.db2.gz HVSNAUDMNOTSCM-HNNXBMFYSA-N -1 1 305.809 3.388 10 10 DGCEMM COc1cc(Cl)cc(C[N@H+]2CCC[C@@H]2c2cnn(C)c2)c1O ZINC000184688763 432420259 /nfs/dbraw/zinc/42/02/59/432420259.db2.gz OYTRQLDYNFEATN-CQSZACIVSA-N -1 1 321.808 3.125 10 10 DGCEMM