smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(C(=O)c2ccncc2)[n-]1 ZINC000101988066 178201395 /nfs/dbraw/zinc/20/13/95/178201395.db2.gz RTFHTSYSXPEGEP-UHFFFAOYSA-N -1 0 203.201 0.981 40 0 BCABRM O=C1C=C([O-])N[P@](=O)(Oc2ccccc2)N1 ZINC000001563912 342703206 /nfs/dbraw/zinc/70/32/06/342703206.db2.gz IISNIWNEDCJYQN-UHFFFAOYSA-N -1 0 240.155 0.810 40 0 BCABRM O=c1[nH]c2cn(-c3ccccc3)nc2c(=O)n1[O-] ZINC000001697961 342710038 /nfs/dbraw/zinc/71/00/38/342710038.db2.gz UASLRSWSWDFDAT-UHFFFAOYSA-N -1 0 244.210 0.113 40 0 BCABRM O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](CO)N1 ZINC000001871556 342713306 /nfs/dbraw/zinc/71/33/06/342713306.db2.gz LDAVCJCEEGGHMQ-MNOVXSKESA-N -1 0 246.266 0.800 40 0 BCABRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CF ZINC000002048006 342715637 /nfs/dbraw/zinc/71/56/37/342715637.db2.gz FPIICMGDFXECGP-SECBINFHSA-N -1 0 225.219 0.768 40 0 BCABRM O=C([O-])[C@@H]1CCC[C@H]2[C@H](O)CC[C@H](O)[C@H]12 ZINC000004934200 342754645 /nfs/dbraw/zinc/75/46/45/342754645.db2.gz OBUNWWBRVUOZCK-MBXMOIHESA-N -1 0 214.261 0.619 40 0 BCABRM [NH3+][C@@H]1CCCC[C@@H]1NC(=O)P(=O)([O-])[O-] ZINC000006716799 342781408 /nfs/dbraw/zinc/78/14/08/342781408.db2.gz XHCXISPZIHYKQD-RITPCOANSA-N -1 0 222.181 0.144 40 0 in-vitro BCABRM CN1C(=O)N[C@H](c2ccc(C(=O)[O-])cc2)C1=O ZINC000072417670 259323028 /nfs/dbraw/zinc/32/30/28/259323028.db2.gz VARBWFPWSAEDFJ-MRVPVSSYSA-N -1 0 234.211 0.608 40 0 BCABRM CCCc1cc(CS(=O)(=O)CC(=O)[O-])on1 ZINC000012398784 342851321 /nfs/dbraw/zinc/85/13/21/342851321.db2.gz ZNVPLVAAJKQAKB-UHFFFAOYSA-N -1 0 247.272 0.627 40 0 BCABRM O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccccc1 ZINC000015021522 342890866 /nfs/dbraw/zinc/89/08/66/342890866.db2.gz YLJPKSKTKJEACX-VHSXEESVSA-N -1 0 235.239 0.347 40 0 BCABRM O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccccc1 ZINC000015021519 342890887 /nfs/dbraw/zinc/89/08/87/342890887.db2.gz YLJPKSKTKJEACX-NXEZZACHSA-N 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CC(C)N(C(=O)C[NH+]1CC(C(=O)[O-])C1)C(C)C ZINC000071173546 343236998 /nfs/dbraw/zinc/23/69/98/343236998.db2.gz BVXBMYCKERSZNB-UHFFFAOYSA-N -1 0 242.319 0.648 40 0 BCABRM COc1cc(N)c(C(=O)[O-])c(OC)c1OC ZINC000037475563 343346808 /nfs/dbraw/zinc/34/68/08/343346808.db2.gz GQBCDMUMKMBTME-UHFFFAOYSA-N -1 0 227.216 0.993 40 0 BCABRM CC(=O)N[C@@H](CCC(F)(F)F)C(=O)[O-] ZINC000034287799 187257483 /nfs/dbraw/zinc/25/74/83/187257483.db2.gz PSKMOUJLASTLRK-YFKPBYRVSA-N -1 0 213.155 0.918 40 0 BCABRM CCN1C(=O)CN=C1N1CCC(C(=O)[O-])CC1 ZINC000096517168 343757390 /nfs/dbraw/zinc/75/73/90/343757390.db2.gz QFDQHOCDLQMBGF-UHFFFAOYSA-N -1 0 239.275 0.001 40 0 BCABRM O=C([O-])c1ccc2c(=O)[nH]c3cnnn3c2c1 ZINC000096516163 343757506 /nfs/dbraw/zinc/75/75/06/343757506.db2.gz ZQMGNXLFALWDOC-UHFFFAOYSA-N -1 0 230.183 0.681 40 0 BCABRM O=C([O-])c1ccc(N2CCC[C@@H](CO)C2)nc1 ZINC000036227993 343779409 /nfs/dbraw/zinc/77/94/09/343779409.db2.gz FPQNOMCBQLOPHL-SECBINFHSA-N -1 0 236.271 0.989 40 0 BCABRM 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