smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C[N@H+]2CCC[C@H](C)C2)c1[O-] ZINC000015442138 179078008 /nfs/dbraw/zinc/07/80/08/179078008.db2.gz LVWSTUDMXQPWFN-NSHDSACASA-N 0 3 219.328 2.933 40 10 BFCBHN Cc1cccc(C[N@@H+]2CCC[C@H](C)C2)c1[O-] ZINC000015442138 179078011 /nfs/dbraw/zinc/07/80/11/179078011.db2.gz LVWSTUDMXQPWFN-NSHDSACASA-N 0 3 219.328 2.933 40 10 BFCBHN COc1cc2c(cc1CN)[C@H](C)CC(C)(C)N2C ZINC000223781481 386100254 /nfs/dbraw/zinc/10/02/54/386100254.db2.gz VPSVOCHYXXWFJD-SNVBAGLBSA-N 0 3 248.370 2.876 40 10 BFCBHN C[NH2+][C@@H](Cc1ccccc1)c1ccccc1[O-] ZINC000001667166 383918681 /nfs/dbraw/zinc/91/86/81/383918681.db2.gz FCIFTQCRAKCSEV-AWEZNQCLSA-N 0 3 227.307 2.895 40 10 BFCBHN C[NH+](C)Cc1cc(C(C)(C)C)ccc1[O-] ZINC000001679616 346463631 /nfs/dbraw/zinc/46/36/31/346463631.db2.gz AOLMGCHTFOOEDQ-UHFFFAOYSA-N 0 3 207.317 2.751 40 10 BFCBHN CCCC[NH2+]Cc1cccc(OCC)c1[O-] ZINC000019906996 168870865 /nfs/dbraw/zinc/87/08/65/168870865.db2.gz VCGGNFASQRIIGI-UHFFFAOYSA-N 0 3 223.316 2.681 40 10 BFCBHN CC1=CC(C)(C)N(C)c2cc(F)c(CN)cc21 ZINC000223796268 386102319 /nfs/dbraw/zinc/10/23/19/386102319.db2.gz NXJKUJRUOLJGCT-UHFFFAOYSA-N 0 3 234.318 2.916 40 10 BFCBHN CCOc1cccc(C[NH2+][C@H](C)CC)c1[O-] ZINC000019882176 347517518 /nfs/dbraw/zinc/51/75/18/347517518.db2.gz PXJYGMFCTYVNMY-SNVBAGLBSA-N 0 3 223.316 2.679 40 10 BFCBHN NCc1ccccc1Oc1ccc(N)cc1 ZINC000238687698 361179173 /nfs/dbraw/zinc/17/91/73/361179173.db2.gz MNUUKYUJZQWYMU-UHFFFAOYSA-N 0 3 214.268 2.520 40 10 BFCBHN CCc1ccc(CN)n1Cc1ccccc1 ZINC000078405667 384443958 /nfs/dbraw/zinc/44/39/58/384443958.db2.gz VUIMOVJYOMCESH-UHFFFAOYSA-N 0 3 214.312 2.558 40 10 BFCBHN C[NH2+][C@H](Cc1ccccc1)c1ccccc1[O-] ZINC000006481905 384155291 /nfs/dbraw/zinc/15/52/91/384155291.db2.gz FCIFTQCRAKCSEV-CQSZACIVSA-N 0 3 227.307 2.895 40 10 BFCBHN COc1cccc(C[N@@H+]2CCCC[C@@H]2C)c1[O-] ZINC000131876039 175257621 /nfs/dbraw/zinc/25/76/21/175257621.db2.gz OLVIOVDBKAUVJS-NSHDSACASA-N 0 3 235.327 2.775 40 10 BFCBHN COc1cccc(C[N@H+]2CCCC[C@@H]2C)c1[O-] ZINC000131876039 175257623 /nfs/dbraw/zinc/25/76/23/175257623.db2.gz OLVIOVDBKAUVJS-NSHDSACASA-N 0 3 235.327 2.775 40 10 BFCBHN CCOc1cccc(C[NH2+]CC(C)C)c1[O-] ZINC000019883063 170578040 /nfs/dbraw/zinc/57/80/40/170578040.db2.gz QEKUIJRAGCDLED-UHFFFAOYSA-N 0 3 223.316 2.537 40 10 BFCBHN CCOc1cccc(C[NH2+][C@@H](C)CC)c1[O-] ZINC000019882173 347517154 /nfs/dbraw/zinc/51/71/54/347517154.db2.gz PXJYGMFCTYVNMY-JTQLQIEISA-N 0 3 223.316 2.679 40 10 BFCBHN COc1cccc(C[N@@H+]2CCCC[C@H]2C)c1[O-] ZINC000131875794 175258320 /nfs/dbraw/zinc/25/83/20/175258320.db2.gz OLVIOVDBKAUVJS-LLVKDONJSA-N 0 3 235.327 2.775 40 10 BFCBHN COc1cccc(C[N@H+]2CCCC[C@H]2C)c1[O-] ZINC000131875794 175258321 /nfs/dbraw/zinc/25/83/21/175258321.db2.gz OLVIOVDBKAUVJS-LLVKDONJSA-N 0 3 235.327 2.775 40 10 BFCBHN Cc1cccc(C[N@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000015442136 179072927 /nfs/dbraw/zinc/07/29/27/179072927.db2.gz LVWSTUDMXQPWFN-LLVKDONJSA-N 0 3 219.328 2.933 40 10 BFCBHN Cc1cccc(C[N@@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000015442136 179072928 /nfs/dbraw/zinc/07/29/28/179072928.db2.gz LVWSTUDMXQPWFN-LLVKDONJSA-N 0 3 219.328 2.933 40 10 BFCBHN COc1cc2c(cc1CN)C(C)=CC(C)(C)N2C ZINC000223796657 386102365 /nfs/dbraw/zinc/10/23/65/386102365.db2.gz XCBZBCUTHOUHGD-UHFFFAOYSA-N 0 3 246.354 2.786 40 10 BFCBHN COc1cc2c(cc1CN)[C@@H](C)CC(C)(C)N2C ZINC000223781424 386099885 /nfs/dbraw/zinc/09/98/85/386099885.db2.gz VPSVOCHYXXWFJD-JTQLQIEISA-N 0 3 248.370 2.876 40 10 BFCBHN CC1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000015442235 168184542 /nfs/dbraw/zinc/18/45/42/168184542.db2.gz KKDFLBIPBBFWNJ-UHFFFAOYSA-N 0 3 205.301 2.624 40 10 BFCBHN [O-]c1ccccc1C[NH2+]Cc1ccc(F)s1 ZINC000256050691 183303729 /nfs/dbraw/zinc/30/37/29/183303729.db2.gz GDQGKVUIFBPQAM-UHFFFAOYSA-N 0 3 237.299 2.883 40 10 BFCBHN COc1cc(C(C)(C)C)cc(CN(C)C)c1O ZINC000001592120 342704893 /nfs/dbraw/zinc/70/48/93/342704893.db2.gz OIZVVWFMMXNOED-UHFFFAOYSA-N 0 3 237.343 2.760 40 10 BFCBHN CN1[C@@H]2CCC[C@H]1CN(/N=N/c1ccccc1)C2 ZINC000016890087 173204731 /nfs/dbraw/zinc/20/47/31/173204731.db2.gz HSCMOVCUZWPGDL-OEYYDGDVSA-N 0 3 244.342 2.854 40 10 BFCBHN Cc1cc(OC(F)(F)F)cc(CN(C)C)c1O ZINC000002540350 178208868 /nfs/dbraw/zinc/20/88/68/178208868.db2.gz BLMCSFXRMWCFIT-UHFFFAOYSA-N 0 3 249.232 2.661 40 10 BFCBHN Cc1cc(OC(F)(F)F)cc(C[NH+](C)C)c1[O-] ZINC000002540350 178208870 /nfs/dbraw/zinc/20/88/70/178208870.db2.gz BLMCSFXRMWCFIT-UHFFFAOYSA-N 0 3 249.232 2.661 40 10 BFCBHN [O-]c1ccc(O)cc1C[NH2+]C1CCCCC1 ZINC000001679782 183276578 /nfs/dbraw/zinc/27/65/78/183276578.db2.gz KJIQTKLDNAYACG-UHFFFAOYSA-N 0 3 221.300 2.520 40 10 BFCBHN CN1[C@@H]2CCC[C@H]1CN(/N=N\c1ccccc1)C2 ZINC000008614660 173204874 /nfs/dbraw/zinc/20/48/74/173204874.db2.gz HSCMOVCUZWPGDL-XQEWKFHHSA-N 0 3 244.342 2.854 40 10 BFCBHN