smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1cc(C(=O)[O-])nc(C(=O)[O-])c1 ZINC000001557039 346448426 /nfs/dbraw/zinc/44/84/26/346448426.db2.gz RGLRPFJZRHPBJF-UHFFFAOYSA-N -2 1 210.189 0.544 40 0 BCABML O=C([O-])C1N=C(Cc2ccccc2)[N-]C(=O)C1=O ZINC000013683427 187251145 /nfs/dbraw/zinc/25/11/45/187251145.db2.gz KKFDSUVIQPBLJU-UHFFFAOYSA-N -2 1 246.222 0.765 40 0 BCABML CCc1cc(=O)[n-]c(SCCC(=O)[O-])n1 ZINC000004945253 346254998 /nfs/dbraw/zinc/25/49/98/346254998.db2.gz NSJVIMPWRPWQQQ-UHFFFAOYSA-N -2 1 228.273 0.899 40 0 BCABML O=C([O-])C=Cc1c([O-])[nH]c2ncccc2c1=O ZINC000035183103 387556777 /nfs/dbraw/zinc/55/67/77/387556777.db2.gz ACWBKWQVDPRBDG-ONEGZZNKSA-N -2 1 232.195 0.727 40 0 BCABML CC(C)(Sc1nc(N)cc(=O)[n-]1)C(=O)[O-] ZINC000008730549 187300227 /nfs/dbraw/zinc/30/02/27/187300227.db2.gz HCOFSOPACUVMMJ-UHFFFAOYSA-N -2 1 229.261 0.720 40 0 BCABML Cc1nc2[n-]c(SCC(=O)[O-])nc2c(=O)[nH]1 ZINC000001666491 180113846 /nfs/dbraw/zinc/11/38/46/180113846.db2.gz SEFRUSVFOPEZFP-UHFFFAOYSA-N -2 1 240.244 0.131 40 0 BCABML O=C([O-])CSc1[n-]c(=O)ncc1F ZINC000019419105 384521604 /nfs/dbraw/zinc/52/16/04/384521604.db2.gz SWXZGFHKXJMICH-UHFFFAOYSA-N -2 1 204.182 0.498 40 0 BCABML CC(=O)C1=C([O-])CC(C)(C(=O)[O-])CC1=O ZINC000100797855 384653589 /nfs/dbraw/zinc/65/35/89/384653589.db2.gz RYKXVKLKWGINRB-UHFFFAOYSA-N -2 1 212.201 0.215 40 0 BCABML CCc1cc(=O)[n-]c(S[C@H](C)C(=O)[O-])n1 ZINC000034092463 350463299 /nfs/dbraw/zinc/46/32/99/350463299.db2.gz WGDBENLRBNPLNJ-RXMQYKEDSA-N -2 1 228.273 0.898 40 0 BCABML CSc1nc(C(=O)[O-])c(C)c(=O)[n-]1 ZINC000004714939 342750903 /nfs/dbraw/zinc/75/09/03/342750903.db2.gz OEDUUVOOXBVFTE-UHFFFAOYSA-N -2 1 200.219 0.498 40 0 BCABML CC(C)([NH2+]Cc1cnc(N)nc1)P(=O)([O-])[O-] ZINC000218773137 187227142 /nfs/dbraw/zinc/22/71/42/187227142.db2.gz DOSBDYKTAWQFJY-UHFFFAOYSA-N -2 1 246.207 0.062 40 0 BCABML O=C([O-])CCSC(=S)[N-]CC(=O)[O-] ZINC000005410874 384114218 /nfs/dbraw/zinc/11/42/18/384114218.db2.gz CTISALCJNXENEK-UHFFFAOYSA-N -3 1 223.275 0.153 40 0 BCABML CC(C)Sc1nc(C(=O)[O-])cc(=O)[n-]1 ZINC000049470095 167338345 /nfs/dbraw/zinc/33/83/45/167338345.db2.gz JTGFOSAXMHKMPV-UHFFFAOYSA-N -2 1 214.246 0.969 40 0 BCABML COc1ccc(C(=O)[O-])cc1[N-]S(C)(=O)=O ZINC000055155527 175064408 /nfs/dbraw/zinc/06/44/08/175064408.db2.gz WHKZCFABCMLZET-UHFFFAOYSA-N -2 1 245.256 0.765 40 0 BCABML Cn1c(=O)c([O-])c(C(=O)[O-])nc1C1CC1 ZINC000396175295 259550515 /nfs/dbraw/zinc/55/05/15/259550515.db2.gz OAYQUOVUHSMORJ-UHFFFAOYSA-N -2 1 210.189 0.062 40 0 BCABML COc1cc(C=O)cc(CC(=O)[O-])c1[O-] ZINC000224280585 388015384 /nfs/dbraw/zinc/01/53/84/388015384.db2.gz CPYCHEUZLLLZLO-UHFFFAOYSA-N -2 1 210.185 0.840 40 0 BCABML O=c1[n-]c(=S)[nH]c2c(=O)[nH]c(=S)[nH]c12 ZINC000017105903 187251774 /nfs/dbraw/zinc/25/17/74/187251774.db2.gz HNTHPSUIOUUVCO-UHFFFAOYSA-N -2 1 228.258 0.782 40 0 BCABML CCSc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000049468602 343599005 /nfs/dbraw/zinc/59/90/05/343599005.db2.gz PRQMJJJZSIIKQF-UHFFFAOYSA-N -2 1 214.246 0.509 40 0 BCABML CCc1cc(=O)[n-]c(S[C@@H](C)C(=O)[O-])n1 ZINC000034092461 350463974 /nfs/dbraw/zinc/46/39/74/350463974.db2.gz WGDBENLRBNPLNJ-YFKPBYRVSA-N -2 1 228.273 0.898 40 0 BCABML CCCSc1nc(C(=O)[O-])cc(=O)[n-]1 ZINC000004430752 169341656 /nfs/dbraw/zinc/34/16/56/169341656.db2.gz ZINGALMKMZPIQO-UHFFFAOYSA-N -2 1 214.246 0.970 40 0 BCABML O=C([O-])c1ccccc1[P@](=O)([O-])O ZINC000095890315 384406036 /nfs/dbraw/zinc/40/60/36/384406036.db2.gz DQULYJXGTXMNTM-UHFFFAOYSA-N -2 1 202.102 0.188 40 0 BCABML O=C([O-])c1ccccc1[P@@](=O)([O-])O ZINC000095890315 384406044 /nfs/dbraw/zinc/40/60/44/384406044.db2.gz DQULYJXGTXMNTM-UHFFFAOYSA-N -2 1 202.102 0.188 40 0 BCABML CC1(CCCCC(=O)[O-])C(=O)[N-]C(=O)NC1=O ZINC000005499345 168017364 /nfs/dbraw/zinc/01/73/64/168017364.db2.gz BVOZCGRVDXQQGL-UHFFFAOYSA-N -2 1 242.231 0.004 40 0 BCABML O=C([O-])C1N=C(c2ccccc2)[N-]C(=O)C1=O ZINC000003583890 384017252 /nfs/dbraw/zinc/01/72/52/384017252.db2.gz ZCILTNACHNCSCB-UHFFFAOYSA-N -2 1 232.195 0.841 40 0 BCABML O=C([O-])CCc1cnc(-c2cccnc2)[n-]c1=O ZINC000213183003 385761582 /nfs/dbraw/zinc/76/15/82/385761582.db2.gz KHRYROUWQJWFSR-UHFFFAOYSA-N -2 1 245.238 0.849 40 0 BCABML O=C([O-])c1ccccc1C=C1NC(=S)[N-]C1=O ZINC000005945738 342771964 /nfs/dbraw/zinc/77/19/64/342771964.db2.gz AGLVHSTZCQUBDR-VMPITWQZSA-N -2 1 248.263 0.730 40 0 BCABML O=C([O-])c1nc(-c2cccs2)[nH]c(=O)c1[O-] ZINC000006142725 342774367 /nfs/dbraw/zinc/77/43/67/342774367.db2.gz SSOGKSFNCMYOPA-UHFFFAOYSA-N -2 1 238.224 0.902 40 0 BCABML CSc1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000107394372 384965747 /nfs/dbraw/zinc/96/57/47/384965747.db2.gz TWYBWIQPMXJBGJ-UHFFFAOYSA-N -2 1 214.246 0.509 40 0 BCABML CCSc1nc(C(=O)[O-])cc(=O)[n-]1 ZINC000001674935 170657155 /nfs/dbraw/zinc/65/71/55/170657155.db2.gz CVWDEXNPPGAQPE-UHFFFAOYSA-N -2 1 200.219 0.580 40 0 BCABML O=C([O-])C(C[P@@](=O)([O-])O)=C(Cl)Cl ZINC000001625170 342706393 /nfs/dbraw/zinc/70/63/93/342706393.db2.gz IBGSKYLUHGAGLB-UHFFFAOYSA-N -2 1 234.959 0.938 40 0 in-vivo BCABML O=C([O-])c1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[nH]1 ZINC000049470283 343599474 /nfs/dbraw/zinc/59/94/74/343599474.db2.gz XFMUWHYRBANJFZ-UHFFFAOYSA-N -2 1 248.194 0.974 40 0 BCABML O=C([O-])c1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1 ZINC000049470283 343599477 /nfs/dbraw/zinc/59/94/77/343599477.db2.gz XFMUWHYRBANJFZ-UHFFFAOYSA-N -3 1 248.194 0.974 40 0 BCABML O=C([O-])c1cnc(NNc2ccccc2)[n-]c1=O ZINC000225007084 386162882 /nfs/dbraw/zinc/16/28/82/386162882.db2.gz UAEUQLLIFXUFFH-UHFFFAOYSA-N -2 1 246.226 0.907 40 0 BCABML COP([O-])([O-])=[NH+][P@](=O)([O-])OC ZINC000090556625 388403290 /nfs/dbraw/zinc/40/32/90/388403290.db2.gz UCJKJXHYIQBION-UHFFFAOYSA-N -2 1 205.043 0.070 40 0 BCABML CC(C)Sc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000049468598 167339483 /nfs/dbraw/zinc/33/94/83/167339483.db2.gz ROJXIKNUWLXODO-UHFFFAOYSA-N -2 1 228.273 0.898 40 0 BCABML CCC(=O)C1=C([O-])CC(C(=O)[O-])CC1=O ZINC000101264116 168198394 /nfs/dbraw/zinc/19/83/94/168198394.db2.gz BUCOQPHDYUOJSI-UHFFFAOYSA-N -2 1 212.201 0.215 40 0 BCABML CC[N@H+]1[C@@H](C(=O)[O-])CCC[C@H]1C(=O)[O-] ZINC000075601817 170041328 /nfs/dbraw/zinc/04/13/28/170041328.db2.gz FKJAUVIIESECIA-KNVOCYPGSA-N -2 1 201.222 0.399 40 0 BCABML CCSc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000016887837 342916715 /nfs/dbraw/zinc/91/67/15/342916715.db2.gz GMADIUFCPFVHRX-UHFFFAOYSA-N -2 1 200.219 0.580 40 0 BCABML O=C([O-])c1ccc2c(c1)[N-]S(=O)(=O)C=C2O ZINC000096517030 385254897 /nfs/dbraw/zinc/25/48/97/385254897.db2.gz OYKXXBFMDLQWOP-UHFFFAOYSA-N -2 1 241.224 0.323 40 0 BCABML CCSc1ncc(CCC(=O)[O-])c(=O)[n-]1 ZINC000223442370 386085411 /nfs/dbraw/zinc/08/54/11/386085411.db2.gz NPEQDLRUFQFKJS-UHFFFAOYSA-N -2 1 228.273 0.899 40 0 BCABML