smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C(O)=CC(=O)CCC(=O)[O-])cc1 ZINC000034305690 178371304 /nfs/dbraw/zinc/37/13/04/178371304.db2.gz SMJXPAZNGZSPNV-UHFFFAOYSA-N -1 2 234.251 2.002 10 0 BEAELM O=C([O-])c1ccc(S)c2ncccc12 ZINC000034402498 343269838 /nfs/dbraw/zinc/26/98/38/343269838.db2.gz KAFIIQGRTVVGDC-UHFFFAOYSA-N -1 2 205.238 2.222 10 0 BEAELM Cc1ccc(C)c(C(O)=CC(=O)CCC(=O)[O-])c1 ZINC000049836113 187270766 /nfs/dbraw/zinc/27/07/66/187270766.db2.gz BMCPUQBJHLBZNF-UHFFFAOYSA-N -1 2 248.278 2.310 10 0 BEAELM CC(C)CCCCCO[P@@](=O)([O-])O ZINC000002545285 383974210 /nfs/dbraw/zinc/97/42/10/383974210.db2.gz RQINQJTUMGQYOB-UHFFFAOYSA-N -1 2 210.210 2.312 10 0 BEAELM CC(C)CCCCCO[P@](=O)([O-])O ZINC000002545285 383974212 /nfs/dbraw/zinc/97/42/12/383974212.db2.gz RQINQJTUMGQYOB-UHFFFAOYSA-N -1 2 210.210 2.312 10 0 BEAELM CCc1cc(S)c(CC(=O)[O-])c(C#N)c1 ZINC000396166417 344636353 /nfs/dbraw/zinc/63/63/53/344636353.db2.gz WMRYWAXAOSVVAS-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM CCc1cc(S)cc(C#N)c1CC(=O)[O-] ZINC000396168102 344637366 /nfs/dbraw/zinc/63/73/66/344637366.db2.gz ZRNDFGUBHXWUJX-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM O=C([O-])c1ccnc2c(S)cccc12 ZINC000039121432 343385964 /nfs/dbraw/zinc/38/59/64/343385964.db2.gz ZQNSYLKFHZTSKZ-UHFFFAOYSA-N -1 2 205.238 2.222 10 0 BEAELM CCc1c(C#N)cc(S)cc1CC(=O)[O-] ZINC000396159056 344632509 /nfs/dbraw/zinc/63/25/09/344632509.db2.gz LSODTSQCHFGSGE-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM CCc1cc(S)ccc1OCC(=O)[O-] ZINC000039101598 343383944 /nfs/dbraw/zinc/38/39/44/343383944.db2.gz WZMJTQASHGAJGF-UHFFFAOYSA-N -1 2 212.270 2.001 10 0 BEAELM CCCCCC/C(C(=O)[O-])=C(\C)C(=O)O ZINC000059469649 386442093 /nfs/dbraw/zinc/44/20/93/386442093.db2.gz ZBNXLKBXNKFTSW-HJWRWDBZSA-N -1 2 214.261 2.443 10 0 in-vitro BEAELM O=C([O-])C1(C(=O)O)CC[C@H](c2ccccc2)C1 ZINC000082300369 388587276 /nfs/dbraw/zinc/58/72/76/388587276.db2.gz XZZNOUXZAKNTRE-JTQLQIEISA-N -1 2 234.251 2.110 10 0 BEAELM CCc1cc(C#N)cc(CC(=O)[O-])c1S ZINC000396152727 344625126 /nfs/dbraw/zinc/62/51/26/344625126.db2.gz BUBVCBJPVXYBIG-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM CCc1c(S)cc(CC(=O)[O-])cc1C#N ZINC000396167818 344636889 /nfs/dbraw/zinc/63/68/89/344636889.db2.gz YSXYIGWKSYZXTN-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM O=C([O-])C(Cc1ccc2ccccc2c1)C(=O)O ZINC000002505279 383967421 /nfs/dbraw/zinc/96/74/21/383967421.db2.gz GTEDIOFARDONPX-UHFFFAOYSA-N -1 2 244.246 2.168 10 0 BEAELM Cc1ccc(C(O)=CC(=O)CCC(=O)[O-])cc1C ZINC000049836112 178371745 /nfs/dbraw/zinc/37/17/45/178371745.db2.gz KEGFONMBOYFTOD-UHFFFAOYSA-N -1 2 248.278 2.310 10 0 BEAELM CCc1c(C#N)ccc(S)c1CC(=O)[O-] ZINC000396164626 344635409 /nfs/dbraw/zinc/63/54/09/344635409.db2.gz UVCFCOWPNPLYJM-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM O=C([O-])c1[nH+]ccc(-c2ccccc2)c1C(=O)[O-] ZINC000095933244 188321825 /nfs/dbraw/zinc/32/18/25/188321825.db2.gz WHGQDTVMWHKFSF-UHFFFAOYSA-N -1 2 243.218 2.145 10 0 BEAELM CC(C)c1cc(C(=O)[O-])ncc1OC1CC1 ZINC000095724031 167569883 /nfs/dbraw/zinc/56/98/83/167569883.db2.gz IUPVLCQCTLXITQ-UHFFFAOYSA-N -1 2 221.256 2.444 10 0 BEAELM CCCC(C(=O)[O-])(C(=O)O)c1cccc(C)c1 ZINC000675052227 583300656 /nfs/dbraw/zinc/30/06/56/583300656.db2.gz BIFJHLQVTYTGGH-UHFFFAOYSA-N -1 2 236.267 2.202 10 0 BEAELM Cc1cc(S)ccc1O[C@@H](C)C(=O)[O-] ZINC000082372695 178218660 /nfs/dbraw/zinc/21/86/60/178218660.db2.gz KRBAVTMCPWGMLV-ZETCQYMHSA-N -1 2 212.270 2.136 10 0 BEAELM CCc1cc(C#N)c(CC(=O)[O-])cc1S ZINC000396159065 344632525 /nfs/dbraw/zinc/63/25/25/344632525.db2.gz LVJMHVWYWSDCCY-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM Cc1ccc(C(O)=CC(=O)CCC(=O)[O-])c(C)c1 ZINC000049836117 178371238 /nfs/dbraw/zinc/37/12/38/178371238.db2.gz MLQXKPJQPGNBMK-UHFFFAOYSA-N -1 2 248.278 2.310 10 0 BEAELM CCC[C@H]1OC(c2ccccc2)=NC1=O ZINC000139352733 343308859 /nfs/dbraw/zinc/30/88/59/343308859.db2.gz GBPGUHKFEYNKMQ-SNVBAGLBSA-N -1 2 203.241 2.159 10 0 BEAELM CCc1cc(S)c(CC(=O)[O-])cc1C#N ZINC000396157633 344628845 /nfs/dbraw/zinc/62/88/45/344628845.db2.gz JFDLNDKQYFEALA-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM CCc1c(S)ccc(C#N)c1CC(=O)[O-] ZINC000396163899 344635417 /nfs/dbraw/zinc/63/54/17/344635417.db2.gz SQXJSVOACUOUAM-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM COc1ccc(/C=C/C(=O)[O-])c(S)c1 ZINC000075619393 175046983 /nfs/dbraw/zinc/04/69/83/175046983.db2.gz RJRJCZOUSFJMGN-HWKANZROSA-N -1 2 210.254 2.082 10 0 BEAELM CCc1ccc(C#N)c(CC(=O)[O-])c1S ZINC000396162709 356464138 /nfs/dbraw/zinc/46/41/38/356464138.db2.gz QUDZCFRFLDOWSG-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM O=C([O-])C1(C(=O)O)CC[C@@H](c2ccccc2)C1 ZINC000082300368 388586940 /nfs/dbraw/zinc/58/69/40/388586940.db2.gz XZZNOUXZAKNTRE-SNVBAGLBSA-N -1 2 234.251 2.110 10 0 BEAELM O=C([O-])C1(C(=O)O)C=C(c2ccccc2)C=CC1 ZINC000144155610 342702168 /nfs/dbraw/zinc/70/21/68/342702168.db2.gz ZFKPNWCLJQQILW-UHFFFAOYSA-N -1 2 244.246 2.186 10 0 BEAELM CCc1c(S)cc(C#N)cc1CC(=O)[O-] ZINC000396159054 344632511 /nfs/dbraw/zinc/63/25/11/344632511.db2.gz LRWHLJQIJZPFSU-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM CCC[C@@H]1OC(c2ccccc2)=NC1=O ZINC000139352849 343308966 /nfs/dbraw/zinc/30/89/66/343308966.db2.gz GBPGUHKFEYNKMQ-JTQLQIEISA-N -1 2 203.241 2.159 10 0 BEAELM Cc1cc(S)ccc1O[C@H](C)C(=O)[O-] ZINC000082372696 178217940 /nfs/dbraw/zinc/21/79/40/178217940.db2.gz KRBAVTMCPWGMLV-SSDOTTSWSA-N -1 2 212.270 2.136 10 0 BEAELM Cc1c(O)nc(C(Cl)(Cl)Cl)[n-]c1=O ZINC000685958751 538906373 /nfs/dbraw/zinc/90/63/73/538906373.db2.gz GGGZICHTHCDLIJ-UHFFFAOYSA-N -1 2 243.477 2.023 10 0 BEAELM CCc1cc(S)cc(CC(=O)[O-])c1C#N ZINC000396168085 344637463 /nfs/dbraw/zinc/63/74/63/344637463.db2.gz ZMZYTKYXJRDYMB-UHFFFAOYSA-N -1 2 221.281 2.036 10 0 BEAELM CCCC(Cc1ccccc1)(C(=O)[O-])C(=O)O ZINC000675055217 537989447 /nfs/dbraw/zinc/98/94/47/537989447.db2.gz ZGQLCUSPIZRINT-UHFFFAOYSA-N -1 2 236.267 2.185 10 0 BEAELM C#CCC(CC1CCCCC1)(C(=O)[O-])C(=O)O ZINC000038364214 368409448 /nfs/dbraw/zinc/40/94/48/368409448.db2.gz TZRBUNWVHCOCDR-UHFFFAOYSA-N -1 2 238.283 2.136 10 0 BEAELM O=C([O-])CCC(=O)c1ccc(O)c(Cl)c1 ZINC000034128120 385274098 /nfs/dbraw/zinc/27/40/98/385274098.db2.gz WYLRYQUIDMFJHU-UHFFFAOYSA-N -1 2 228.631 2.093 10 0 BEAELM