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)n2nc(CC(=O)NCc3c[nH]nc3-c3ccc(F)cc3)[nH]c2n1 ZINC000217401747 570315823 /nfs/dbraw/zinc/31/58/23/570315823.db2.gz NENJRHNIMLUSLL-UHFFFAOYSA-N 0 2 381.371 1.526 50 70 GDIALN COc1cc(OC)cc([C@@H](c2sc3ncnn3c2[O-])N2CC[NH+](C)CC2)c1 ZINC000218553432 570336666 /nfs/dbraw/zinc/33/66/66/570336666.db2.gz OEUMNIRCDMZCTH-HNNXBMFYSA-N 0 2 389.481 1.850 50 70 GDIALN Cn1c(=O)oc2ccc(S(=O)(=O)Nc3cnn(CC4CCOCC4)c3)cc21 ZINC000218247410 570818346 /nfs/dbraw/zinc/81/83/46/570818346.db2.gz SAXAEMRHUSEGOL-UHFFFAOYSA-N 0 2 392.437 1.555 50 70 GDIALN CSCC[C@H](NC(=O)CCc1n[nH]c(=O)[nH]c1=O)c1nc2ccccc2[nH]1 ZINC000218441952 205948252 /nfs/dbraw/zinc/94/82/52/205948252.db2.gz GEZCOXVMNRVCBC-LBPRGKRZSA-N 0 2 388.453 1.290 50 70 GDIALN COc1cc(OC)cc([C@H](c2sc3ncnn3c2[O-])N2CC[NH+](C)CC2)c1 ZINC000218553506 205949881 /nfs/dbraw/zinc/94/98/81/205949881.db2.gz OEUMNIRCDMZCTH-OAHLLOKOSA-N 0 2 389.481 1.850 50 70 GDIALN COc1cc(OC)cc([C@@H](C2Sc3ncnn3C2=O)N2CCOCC2)c1 ZINC000218556065 570336818 /nfs/dbraw/zinc/33/68/18/570336818.db2.gz VJJMKTGGTDXQNM-AWEZNQCLSA-N 0 2 376.438 1.935 50 70 GDIALN COc1ccc2c(ccn2CCNC(=O)CCc2nn3c(nc(C)cc3=O)[nH]2)c1 ZINC000218491980 533321200 /nfs/dbraw/zinc/32/12/00/533321200.db2.gz QKQHOPNJDTZCLP-UHFFFAOYSA-N 0 2 394.435 1.438 50 70 GDIALN COc1cc(OC)cc([C@H](C2Sc3ncnn3C2=O)N2CCOCC2)c1 ZINC000218556171 570336746 /nfs/dbraw/zinc/33/67/46/570336746.db2.gz VJJMKTGGTDXQNM-CQSZACIVSA-N 0 2 376.438 1.935 50 70 GDIALN Cc1cc(=O)n2nc(CC(=O)N(C)Cc3nccn3Cc3ccccc3)[nH]c2n1 ZINC000218494957 570335581 /nfs/dbraw/zinc/33/55/81/570335581.db2.gz RRXIYRKVMSJLBK-UHFFFAOYSA-N 0 2 391.435 1.584 50 70 GDIALN