smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](N1CCS(=O)(=O)CC1)[P@](=O)([O-])O ZINC000001585086 397917902 /nfs/dbraw/zinc/91/79/02/397917902.db2.gz MVPSEUQMCPAXQM-LURJTMIESA-N -2 1 243.221 -0.760 40 0 BBABML CC(C)(CO)N(CC(=O)[O-])CC(=O)[O-] ZINC000001587895 188274226 /nfs/dbraw/zinc/27/42/26/188274226.db2.gz MTWJNHPLNCMQCM-UHFFFAOYSA-N -2 1 205.210 -0.772 40 0 BBABML O=S(=O)([O-])c1nc2c[n-]cnc-2n1 ZINC000001665499 342707569 /nfs/dbraw/zinc/70/75/69/342707569.db2.gz NLVZKGZSGTYQCC-UHFFFAOYSA-N -2 1 200.179 -0.400 40 0 BBABML COc1nonc1[N-]C[N-]c1nonc1OC ZINC000003016727 388360908 /nfs/dbraw/zinc/36/09/08/388360908.db2.gz AWRSSQVOSVHEIS-UHFFFAOYSA-N -2 1 242.195 -0.049 40 0 BBABML CC(=O)N[C@@H](CC[P@H](=O)[O-])C(=O)[O-] ZINC000003645737 355996111 /nfs/dbraw/zinc/99/61/11/355996111.db2.gz VMEBCHDZEJWXIU-YFKPBYRVSA-N -2 1 209.138 -0.567 40 0 in-vitro BBABML Cc1nc2[nH]c(C(=O)[O-])nn2c(=O)c1C ZINC000004386287 342747495 /nfs/dbraw/zinc/74/74/95/342747495.db2.gz JKZXZAHHQCSFAX-UHFFFAOYSA-N -2 1 208.177 -0.267 40 0 BBABML CP(=O)([O-])N(CCO)[P@@](C)(=O)[O-] ZINC000004595345 187246815 /nfs/dbraw/zinc/24/68/15/187246815.db2.gz WPLFWVPZGWMUMR-UHFFFAOYSA-N -2 1 217.098 -0.089 40 0 BBABML CC(=O)Nc1nc(CC(=O)[O-])cc(=O)[n-]1 ZINC000004715000 384077980 /nfs/dbraw/zinc/07/79/80/384077980.db2.gz RCFKJNDNIGFJHI-UHFFFAOYSA-N -2 1 211.177 -0.645 40 0 BBABML [NH3+][C@H](CC[P@](=O)([O-])O)P(=O)([O-])[O-] ZINC000004972287 342755382 /nfs/dbraw/zinc/75/53/82/342755382.db2.gz PVZPGDPYDZKSBK-VKHMYHEASA-N -2 1 219.070 -0.983 40 0 BBABML O=C([O-])C[N-]C(=S)SCC(=O)[O-] ZINC000005410060 387576555 /nfs/dbraw/zinc/57/65/55/387576555.db2.gz FKNJURNHJJFOFH-UHFFFAOYSA-N -3 1 209.248 -0.237 40 0 BBABML O=c1nc2c(Br)c[n-]n2c(=O)[n-]1 ZINC000005605822 342767092 /nfs/dbraw/zinc/76/70/92/342767092.db2.gz FSWLACCKCVMULY-UHFFFAOYSA-N -2 1 231.009 -0.527 40 0 BBABML O=c1[n-]c2nc(S(=O)(=O)[O-])[nH]c(=S)c2[nH]1 ZINC000005893358 183009916 /nfs/dbraw/zinc/00/99/16/183009916.db2.gz QKNSQRDGDGTQKI-UHFFFAOYSA-N -2 1 248.245 -0.867 40 0 BBABML O=C([O-])CSc1nc(=O)c([O-])ns1 ZINC000008782879 388671444 /nfs/dbraw/zinc/67/14/44/388671444.db2.gz KBAORNOAUPDDPV-UHFFFAOYSA-N -2 1 220.231 -0.219 40 0 BBABML O=c1c2ccccc2c2nc(=N\O)/c(=N/[O-])nc1-2 ZINC000019142790 342942341 /nfs/dbraw/zinc/94/23/41/342942341.db2.gz PHXUJDGNHNTHDT-HYQBVQLESA-N -2 1 242.194 -0.450 40 0 BBABML O=C([O-])c1cnc(N2CCOCC2)[n-]c1=O ZINC000026444185 132449794 /nfs/dbraw/zinc/44/97/94/132449794.db2.gz VEFKRLZIHUEHGH-UHFFFAOYSA-N -2 1 225.204 -0.695 40 0 BBABML [NH3+][C@@H](CC[P@](=O)([O-])O)P(=O)([O-])[O-] ZINC000031716080 343223420 /nfs/dbraw/zinc/22/34/20/343223420.db2.gz PVZPGDPYDZKSBK-GSVOUGTGSA-N -2 1 219.070 -0.983 40 0 BBABML O=C([O-])CNc1ccc([P@@](=O)([O-])O)cc1 ZINC000071245313 384154971 /nfs/dbraw/zinc/15/49/71/384154971.db2.gz KWVPFUPHWSJLAQ-UHFFFAOYSA-N -2 1 231.144 -0.014 40 0 BBABML O=C([O-])CNc1ccc([P@](=O)([O-])O)cc1 ZINC000071245313 384154964 /nfs/dbraw/zinc/15/49/64/384154964.db2.gz KWVPFUPHWSJLAQ-UHFFFAOYSA-N -2 1 231.144 -0.014 40 0 BBABML COP(=O)([O-])N(CCO)[P@@](=O)([O-])OC ZINC000098044021 384586694 /nfs/dbraw/zinc/58/66/94/384586694.db2.gz LNXLHOVWKBWPPF-UHFFFAOYSA-N -2 1 249.096 -0.226 40 0 BBABML O=C([O-])Cc1c([O-])nc2n(c1=O)CCC2 ZINC000225007251 386163261 /nfs/dbraw/zinc/16/32/61/386163261.db2.gz OFYXPXSWFILWPH-UHFFFAOYSA-N -2 1 210.189 -0.478 40 0 BBABML O=C([O-])CCc1c([O-])nc2n(c1=O)CCC2 ZINC000225007304 386163455 /nfs/dbraw/zinc/16/34/55/386163455.db2.gz UASFTNWQTDATRA-UHFFFAOYSA-N -2 1 224.216 -0.088 40 0 BBABML