smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1ccc([C@H](O)[C@@H]([NH3+])CO[P@@](=O)([O-])O)cc1 ZINC000006716628 170231864 /nfs/dbraw/zinc/23/18/64/170231864.db2.gz RQOUOFBVJNREGV-UWVGGRQHSA-N 0 2 293.281 0.879 1 0 CCAFLN CSc1ccc([C@H](O)[C@@H]([NH3+])CO[P@](=O)([O-])O)cc1 ZINC000006716628 170231865 /nfs/dbraw/zinc/23/18/65/170231865.db2.gz RQOUOFBVJNREGV-UWVGGRQHSA-N 0 2 293.281 0.879 1 0 CCAFLN CN(C)c1cnc(C(=O)Nc2ccccn2)c(N)n1 ZINC000028129151 171548825 /nfs/dbraw/zinc/54/88/25/171548825.db2.gz QWLFIPIEXGHULZ-UHFFFAOYSA-N 0 2 258.285 0.772 1 0 CCAFLN CC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1 ZINC000049807435 519757925 /nfs/dbraw/zinc/75/79/25/519757925.db2.gz JVIFWMPUUHEQPE-ZDUSSCGKSA-N 0 2 295.316 0.971 1 0 in-vivo CCAFLN [NH3+][C@@H](CCSCCCCC(=O)[O-])c1nn[nH]n1 ZINC000096928969 185131738 /nfs/dbraw/zinc/13/17/38/185131738.db2.gz FHOHIVBQPWFIKT-ZETCQYMHSA-N 0 2 259.335 0.578 1 0 CCAFLN CS(=O)(=O)Oc1coc2cc(O)cc(O)c2c1=O ZINC000049113821 525231311 /nfs/dbraw/zinc/23/13/11/525231311.db2.gz XSRATBLHSNAGLF-UHFFFAOYSA-N 0 2 272.234 0.543 1 0 CCAFLN O=C1C=C(CSC(=S)N2CCOCC2)CO1 ZINC000071341670 176130345 /nfs/dbraw/zinc/13/03/45/176130345.db2.gz ASTILNCAYTTXCM-UHFFFAOYSA-N 0 2 259.352 0.820 1 0 CCAFLN CCCOCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-] ZINC000102806788 185792538 /nfs/dbraw/zinc/79/25/38/185792538.db2.gz WIFOENSQXCSMOB-UHFFFAOYSA-N 0 2 280.284 0.306 1 0 CCAFLN O=C1COc2c1c1c(c3oc(=O)ccc23)C(=O)CO1 ZINC000006810542 170245717 /nfs/dbraw/zinc/24/57/17/170245717.db2.gz MINGKNMYQIBXNH-UHFFFAOYSA-N 0 2 258.185 0.943 1 0 CCAFLN C=C1C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C ZINC000073198220 176460785 /nfs/dbraw/zinc/46/07/85/176460785.db2.gz OXNWZASJHXTGNL-COPLHBTASA-N 0 2 292.360 0.489 1 0 CCAFLN NNc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F ZINC000095588275 185011992 /nfs/dbraw/zinc/01/19/92/185011992.db2.gz LXAQZCRVFSTIKS-UHFFFAOYSA-N 0 2 259.184 0.176 1 0 CCAFLN Nc1[nH+]cnc2c1ccn2CCOC[P@@](=O)([O-])O ZINC000005940843 170158874 /nfs/dbraw/zinc/15/88/74/170158874.db2.gz HJXULWRBGNGTHU-UHFFFAOYSA-N 0 2 272.201 0.165 1 0 CCAFLN Nc1[nH+]cnc2c1ccn2CCOC[P@](=O)([O-])O ZINC000005940843 170158875 /nfs/dbraw/zinc/15/88/75/170158875.db2.gz HJXULWRBGNGTHU-UHFFFAOYSA-N 0 2 272.201 0.165 1 0 CCAFLN CCc1cc(=O)oc2nc(C(=O)OC)[nH]c(=O)c12 ZINC000034605470 171845649 /nfs/dbraw/zinc/84/56/49/171845649.db2.gz MJLAQPZDJNEMAT-UHFFFAOYSA-N 0 2 250.210 0.225 1 0 CCAFLN C[C@H](O)Cc1cc(=O)c2c(CO)cc(O)cc2o1 ZINC000014455229 560221696 /nfs/dbraw/zinc/22/16/96/560221696.db2.gz IXBRSDJVIGCXMC-ZETCQYMHSA-N 0 2 250.250 0.914 1 0 biogenic,in-vitro CCAFLN [NH3+][C@H](CCSCCCCC(=O)[O-])c1nn[nH]n1 ZINC000096928970 185132131 /nfs/dbraw/zinc/13/21/31/185132131.db2.gz FHOHIVBQPWFIKT-SSDOTTSWSA-N 0 2 259.335 0.578 1 0 CCAFLN [NH3+][C@@H](CS[C@H](CC(=O)[O-])c1c[nH+]c[nH]1)C(=O)[O-] ZINC000005116921 170067440 /nfs/dbraw/zinc/06/74/40/170067440.db2.gz ABJUPPXFQYZWTK-CAHLUQPWSA-N 0 2 259.287 0.071 1 0 CCAFLN [NH3+][C@@H](CS[C@H](CC(=O)[O-])c1c[nH]c[nH+]1)C(=O)[O-] ZINC000005116921 170067442 /nfs/dbraw/zinc/06/74/42/170067442.db2.gz ABJUPPXFQYZWTK-CAHLUQPWSA-N 0 2 259.287 0.071 1 0 CCAFLN COc1ccccc1N1CCn2c1n[nH]c(=O)c2=O ZINC000038340284 174140192 /nfs/dbraw/zinc/14/01/92/174140192.db2.gz XLCPBVONSVIHHA-UHFFFAOYSA-N 0 2 260.253 0.504 1 0 CCAFLN