smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[P@]([O-])(O)Oc1ccc(NCCO)cc1 ZINC000005464929 384114870 /nfs/dbraw/zinc/11/48/70/384114870.db2.gz FKWAIWRWFXKFPX-UHFFFAOYSA-N -1 2 233.160 0.562 40 0 BCABLM O=[P@@]([O-])(O)Oc1ccc(NCCO)cc1 ZINC000005464929 384114879 /nfs/dbraw/zinc/11/48/79/384114879.db2.gz FKWAIWRWFXKFPX-UHFFFAOYSA-N -1 2 233.160 0.562 40 0 BCABLM CC(=O)N1c2ncccc2C(=O)[C@@H]1C(=O)[O-] ZINC000100457638 384641604 /nfs/dbraw/zinc/64/16/04/384641604.db2.gz CBQXRGKJEPHYBR-SSDOTTSWSA-N -1 2 220.184 0.084 40 0 BCABLM O=C([O-])CCc1c[nH+]cn1CCC(=O)[O-] ZINC000020458892 388771705 /nfs/dbraw/zinc/77/17/05/388771705.db2.gz DQROVDJHWBDEQR-UHFFFAOYSA-N -1 2 212.205 0.375 40 0 BCABLM CCc1c(CO)cnc(C)c1O[P@@](=O)([O-])O ZINC000001701974 342709915 /nfs/dbraw/zinc/70/99/15/342709915.db2.gz FZSPIZSMOWRMDD-UHFFFAOYSA-N -1 2 247.187 0.916 40 0 BCABLM CCc1c(CO)cnc(C)c1O[P@](=O)([O-])O ZINC000001701974 342709916 /nfs/dbraw/zinc/70/99/16/342709916.db2.gz FZSPIZSMOWRMDD-UHFFFAOYSA-N -1 2 247.187 0.916 40 0 BCABLM O=C([O-])c1ccc[nH+]c1S(=O)(=O)[O-] ZINC000006471224 342778354 /nfs/dbraw/zinc/77/83/54/342778354.db2.gz BJROMTQSCNJDHH-UHFFFAOYSA-N -1 2 203.175 0.027 40 0 BCABLM O=C([O-])C(=O)C=C(O)c1cccc(O)c1 ZINC000038167261 343372358 /nfs/dbraw/zinc/37/23/58/343372358.db2.gz PVTGWSQYMNAUSD-UHFFFAOYSA-N -1 2 208.169 0.619 40 0 BCABLM Cc1nc(=O)c2nsc(C(=O)[O-])c2[nH]1 ZINC000104989118 343785599 /nfs/dbraw/zinc/78/55/99/343785599.db2.gz VOCNPVHODXWWTP-UHFFFAOYSA-N -1 2 211.202 0.386 40 0 BCABLM O=c1oc2ccccc2cc1[P@](=O)([O-])O ZINC000001674638 342708102 /nfs/dbraw/zinc/70/81/02/342708102.db2.gz JWJVZTRWTJHSOG-UHFFFAOYSA-N -1 2 226.124 0.596 40 0 BCABLM O=c1oc2ccccc2cc1[P@@](=O)([O-])O ZINC000001674638 342708104 /nfs/dbraw/zinc/70/81/04/342708104.db2.gz JWJVZTRWTJHSOG-UHFFFAOYSA-N -1 2 226.124 0.596 40 0 BCABLM CC(=O)c1ccc([P@@](=O)([O-])O)cc1 ZINC000001870308 342713269 /nfs/dbraw/zinc/71/32/69/342713269.db2.gz MPKCXSCJGCSUQD-UHFFFAOYSA-N -1 2 200.130 0.692 40 0 BCABLM CC(=O)c1ccc([P@](=O)([O-])O)cc1 ZINC000001870308 342713271 /nfs/dbraw/zinc/71/32/71/342713271.db2.gz MPKCXSCJGCSUQD-UHFFFAOYSA-N -1 2 200.130 0.692 40 0 BCABLM NS(=O)(=O)c1ccc(NC(=S)[S-])cc1 ZINC000006512504 342778848 /nfs/dbraw/zinc/77/88/48/342778848.db2.gz MTKOLJBSQTXAIF-UHFFFAOYSA-N -1 2 248.354 0.961 40 0 BCABLM O=C([O-])c1cc(=O)c2ccc(O)cc2[nH]1 ZINC000015116116 342831339 /nfs/dbraw/zinc/83/13/39/342831339.db2.gz OEDCLQAXCYWVSW-UHFFFAOYSA-N -1 2 205.169 0.932 40 0 BCABLM O=C([O-])C1(C(=O)O)CC2(CC(O)C2)C1 ZINC000096528010 384656213 /nfs/dbraw/zinc/65/62/13/384656213.db2.gz FXQGQSRLFFTJFS-UHFFFAOYSA-N -1 2 200.190 0.077 40 0 BCABLM O=C([O-])CNc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000035923924 387847699 /nfs/dbraw/zinc/84/76/99/387847699.db2.gz USTVSOSEROPCIX-UHFFFAOYSA-N -1 2 235.199 0.526 40 0 BCABLM O=C([O-])Cn1[nH]c(-c2ccncc2)cc1=O ZINC000409439312 343846968 /nfs/dbraw/zinc/84/69/68/343846968.db2.gz OTDCXMOCHFTWSQ-UHFFFAOYSA-N -1 2 219.200 0.735 40 0 BCABLM [NH3+][C@@H](Cc1ccccc1F)c1nn[nH]n1 ZINC000008648915 346678749 /nfs/dbraw/zinc/67/87/49/346678749.db2.gz JMRLHTGKWAZKMM-QMMMGPOBSA-N -1 2 207.212 0.581 40 0 BCABLM O=C([O-])[C@@H](CCO)C(=O)C(F)(F)F ZINC000001859414 342713083 /nfs/dbraw/zinc/71/30/83/342713083.db2.gz JMBHPVVNZWIAIH-VKHMYHEASA-N -1 2 200.112 0.201 40 0 BCABLM O=C([O-])[C@H](CCO)C(=O)C(F)(F)F ZINC000002027868 342714645 /nfs/dbraw/zinc/71/46/45/342714645.db2.gz JMBHPVVNZWIAIH-GSVOUGTGSA-N -1 2 200.112 0.201 40 0 BCABLM Cc1nc2[nH]c(CC(=O)[O-])nn2c(=O)c1C ZINC000019735652 368319523 /nfs/dbraw/zinc/31/95/23/368319523.db2.gz JDKMQEIWULOCTK-UHFFFAOYSA-N -1 2 222.204 0.074 40 0 BCABLM CC(C)c1cc(C(=O)[O-])nn2cnnc12 ZINC000014001656 167569246 /nfs/dbraw/zinc/56/92/46/167569246.db2.gz WBKMCAPKMXGXTM-UHFFFAOYSA-N -1 2 206.205 0.946 40 0 BCABLM CSc1nc([O-])c(Br)c(=O)[nH]1 ZINC000017014943 342919460 /nfs/dbraw/zinc/91/94/60/342919460.db2.gz FFBXPBGIIDJILV-UHFFFAOYSA-N -1 2 237.078 0.960 40 0 BCABLM Cc1[nH]c2c(C(=O)[O-])cnn2c(=O)c1C ZINC000049452934 343598353 /nfs/dbraw/zinc/59/83/53/343598353.db2.gz YQHFOZJGSYJHKK-UHFFFAOYSA-N -1 2 207.189 0.338 40 0 BCABLM Cc1nc2c(C(=O)[O-])c[nH]n2c(=O)c1C ZINC000049452934 343598354 /nfs/dbraw/zinc/59/83/54/343598354.db2.gz YQHFOZJGSYJHKK-UHFFFAOYSA-N -1 2 207.189 0.338 40 0 BCABLM O=C([O-])c1nc(-c2ccccc2)[nH]c(=O)c1O ZINC000003583890 384017259 /nfs/dbraw/zinc/01/72/59/384017259.db2.gz ZCILTNACHNCSCB-UHFFFAOYSA-N -1 2 232.195 0.841 40 0 BCABLM O=C([O-])CS(=O)(=O)c1nc2ccccc2[nH]1 ZINC000051092857 384657625 /nfs/dbraw/zinc/65/76/25/384657625.db2.gz GVUIGWHLOXHQGH-UHFFFAOYSA-N -1 2 240.240 0.421 40 0 BCABLM O=C([O-])c1ccc(S(=O)(=O)[O-])[nH+]c1 ZINC000002566957 342724544 /nfs/dbraw/zinc/72/45/44/342724544.db2.gz FBGALTBEUGHZPX-UHFFFAOYSA-N -1 2 203.175 0.027 40 0 BCABLM O=C([O-])CN1N=C(c2cccnc2)CC1=O ZINC000409436874 350137885 /nfs/dbraw/zinc/13/78/85/350137885.db2.gz BUCAYJTXYBCXLK-UHFFFAOYSA-N -1 2 219.200 0.735 40 0 BCABLM O=C([O-])Cn1[nH]c(-c2cccnc2)cc1=O ZINC000409436874 350137887 /nfs/dbraw/zinc/13/78/87/350137887.db2.gz BUCAYJTXYBCXLK-UHFFFAOYSA-N -1 2 219.200 0.735 40 0 BCABLM O=C([O-])c1cccc(S(=O)(=O)[O-])[nH+]1 ZINC000002566954 342724523 /nfs/dbraw/zinc/72/45/23/342724523.db2.gz NEZIRWWXJYCTCR-UHFFFAOYSA-N -1 2 203.175 0.027 40 0 BCABLM O=C([O-])CN1N=C(c2ccccn2)CC1=O ZINC000409436986 343841870 /nfs/dbraw/zinc/84/18/70/343841870.db2.gz CYBLSFQEXIVEHS-UHFFFAOYSA-N -1 2 219.200 0.735 40 0 BCABLM O=C([O-])c1c(=O)[nH]c(-c2ccccc2)nc1O ZINC000225007794 386163676 /nfs/dbraw/zinc/16/36/76/386163676.db2.gz PFJVYGQLLCBYER-UHFFFAOYSA-N -1 2 232.195 0.841 40 0 BCABLM Cn1[nH]c(=O)c(Br)c1C(=O)[O-] ZINC000211501679 386406660 /nfs/dbraw/zinc/40/66/60/386406660.db2.gz JPBNOQMHSKTTMG-UHFFFAOYSA-N -1 2 221.010 0.174 40 0 BCABLM CCS(=O)(=O)Nc1ncc(C(=O)[O-])c(C)n1 ZINC000020135976 342971442 /nfs/dbraw/zinc/97/14/42/342971442.db2.gz PBIXOHRRGAOZQI-UHFFFAOYSA-N -1 2 245.260 0.245 40 0 BCABLM CCSc1nnc(CCC(=O)[O-])c(=O)[nH]1 ZINC000216836350 387020688 /nfs/dbraw/zinc/02/06/88/387020688.db2.gz SFSIQWLZRLFJMX-UHFFFAOYSA-N -1 2 229.261 0.294 40 0 BCABLM Cc1ncc(NC(=S)[S-])c(N)n1 ZINC000521825346 411916053 /nfs/dbraw/zinc/91/60/53/411916053.db2.gz YCQBBGJVNLRSEU-UHFFFAOYSA-N -1 2 200.292 0.994 40 0 BCABLM COCCC1CC(C(=O)[O-])(C(=O)O)C1 ZINC000085393729 174159581 /nfs/dbraw/zinc/15/95/81/174159581.db2.gz UYXSRCKMQNATMQ-UHFFFAOYSA-N -1 2 202.206 0.589 40 0 BCABLM CC(=O)N1c2ncccc2C(=O)[C@H]1C(=O)[O-] ZINC000004963664 342755321 /nfs/dbraw/zinc/75/53/21/342755321.db2.gz CBQXRGKJEPHYBR-ZETCQYMHSA-N -1 2 220.184 0.084 40 0 BCABLM O=C([O-])c1ccc(-n2[nH]c(=O)cc2O)cc1 ZINC000016401113 353399750 /nfs/dbraw/zinc/39/97/50/353399750.db2.gz FZUZEPYVMULBRN-UHFFFAOYSA-N -1 2 220.184 0.993 40 0 BCABLM O=C([O-])c1cc(=O)[nH]n1-c1ccccn1 ZINC000218291890 182557120 /nfs/dbraw/zinc/55/71/20/182557120.db2.gz GDCYBDIQWRMCSE-UHFFFAOYSA-N -1 2 205.173 0.671 40 0 BCABLM CS(=O)(=O)c1nc2nc[nH]c([S-])c-2n1 ZINC000001622162 383915499 /nfs/dbraw/zinc/91/54/99/383915499.db2.gz OUUASXWNSXREKI-UHFFFAOYSA-N -1 2 230.274 0.045 40 0 BCABLM CSc1nc(O)c(CCC(=O)[O-])c(=O)[nH]1 ZINC000225007357 386163470 /nfs/dbraw/zinc/16/34/70/386163470.db2.gz MMDYLGQRWCRMHI-UHFFFAOYSA-N -1 2 230.245 0.215 40 0 BCABLM