smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-] ZINC000003917496 194366638 /nfs/dbraw/zinc/36/66/38/194366638.db2.gz UIMOJFJSJSIGLV-JNHMLNOCSA-N -2 0 466.410 -2.876 50 30 in-man JAEARL CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](C)[C@H](O)[C@H]2O)[C@H]1NC(C)=O ZINC000056870817 1067547739 /nfs/dbraw/zinc/54/77/39/1067547739.db2.gz RLZVAVSONNOXKH-KWXMYFLUSA-N -2 0 489.452 -2.564 50 30 biogenic,in-man JAEARL CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O)[C@@H](OS(=O)(=O)[O-])[C@H](O)CO ZINC000071766854 569697305 /nfs/dbraw/zinc/69/73/05/569697305.db2.gz KRLLUAKFPATIPF-PGVXRSKGSA-N -2 0 459.382 -4.337 50 30 JAEARL CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@H](O)[C@H](O)CO ZINC000100656586 569766123 /nfs/dbraw/zinc/76/61/23/569766123.db2.gz GWUFVRKKNUZQPJ-CJRYBXIDSA-N -2 0 459.382 -4.337 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O)[C@H](O)COS(=O)(=O)[O-] ZINC000100657515 569766128 /nfs/dbraw/zinc/76/61/28/569766128.db2.gz XMYUONRGIUBFDM-QKIBIAKFSA-N -3 0 497.409 -5.081 50 30 JAEARL Nc1ccn([C@@H](C=O)O[C@@H](C=O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])c(=O)n1 ZINC000103570911 569836284 /nfs/dbraw/zinc/83/62/84/569836284.db2.gz PAUXEDHSTJAGST-POYBYMJQSA-N -4 0 481.140 -1.550 50 30 JAEARL CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@@H](O)[C@@H](O)CO ZINC000255975330 570106520 /nfs/dbraw/zinc/10/65/20/570106520.db2.gz GWUFVRKKNUZQPJ-DWTAVYPPSA-N -2 0 459.382 -4.337 50 30 JAEARL CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@@H](O)[C@H](O)CO ZINC000255975331 570106483 /nfs/dbraw/zinc/10/64/83/570106483.db2.gz GWUFVRKKNUZQPJ-IHAYDGJGSA-N -2 0 459.382 -4.337 50 30 JAEARL CC(=O)N[C@H](C=O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@H](O)[C@@H](O)CO ZINC000255975332 570106558 /nfs/dbraw/zinc/10/65/58/570106558.db2.gz GWUFVRKKNUZQPJ-RKWSDKBRSA-N -2 0 459.382 -4.337 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@H](O)CO ZINC000257354971 570153403 /nfs/dbraw/zinc/15/34/03/570153403.db2.gz HJMILCAGTKZUEF-AHLDSBPUSA-N -3 0 497.409 -5.081 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1OS(=O)(=O)[O-])[C@@H](O)CO ZINC000257354972 570153328 /nfs/dbraw/zinc/15/33/28/570153328.db2.gz HJMILCAGTKZUEF-CGXGMAAWSA-N -3 0 497.409 -5.081 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1OS(=O)(=O)[O-])[C@H](O)CO ZINC000257354973 570153330 /nfs/dbraw/zinc/15/33/30/570153330.db2.gz HJMILCAGTKZUEF-LECAZUFJSA-N -3 0 497.409 -5.081 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1OS(=O)(=O)[O-])[C@@H](O)CO ZINC000257354974 570153320 /nfs/dbraw/zinc/15/33/20/570153320.db2.gz HJMILCAGTKZUEF-QMGWDABUSA-N -3 0 497.409 -5.081 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O)[C@@H](O)COS(=O)(=O)[O-] ZINC000257373354 570153893 /nfs/dbraw/zinc/15/38/93/570153893.db2.gz XMYUONRGIUBFDM-CGXGMAAWSA-N -3 0 497.409 -5.081 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@H]1O)[C@H](O)COS(=O)(=O)[O-] ZINC000257373355 570153819 /nfs/dbraw/zinc/15/38/19/570153819.db2.gz XMYUONRGIUBFDM-LECAZUFJSA-N -3 0 497.409 -5.081 50 30 JAEARL O=C[C@H](NS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]1OC(C(=O)[O-])=C[C@H](O)[C@@H]1O)[C@@H](O)COS(=O)(=O)[O-] ZINC000257373356 570153905 /nfs/dbraw/zinc/15/39/05/570153905.db2.gz XMYUONRGIUBFDM-XUVXTSFJSA-N -3 0 497.409 -5.081 50 30 JAEARL