smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@H](N[C@@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)n[nH]1 ZINC000187694666 1035876374 /nfs/dbraw/zinc/87/63/74/1035876374.db2.gz LULNREAJSVUJDC-MGPLVRAMSA-N -1 1 344.365 3.537 10 10 EHCEMM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)ccc1O ZINC000216060168 241158971 /nfs/dbraw/zinc/15/89/71/241158971.db2.gz MACUUAQKUZXZFQ-MJWGMMHASA-N -1 1 328.759 3.921 10 10 EHCEMM CCc1cc2c(=O)c(-c3ccc(F)cc3)coc2c(CN(C)C)c1[O-] ZINC000003210622 563476858 /nfs/dbraw/zinc/47/68/58/563476858.db2.gz SUSMMKUUAZQGNA-UHFFFAOYSA-N -1 1 341.382 3.929 10 10 EHCEMM C[C@H](N[C@@H](C)c1ccc(F)c(F)c1[O-])c1cn(-c2ccccc2)nn1 ZINC000187795949 1035861112 /nfs/dbraw/zinc/86/11/12/1035861112.db2.gz RKFNNLGSDINJPC-RYUDHWBXSA-N -1 1 344.365 3.663 10 10 EHCEMM Cc1nc([C@H](N[C@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)n[nH]1 ZINC000187694702 1035877212 /nfs/dbraw/zinc/87/72/12/1035877212.db2.gz LULNREAJSVUJDC-QLJPJBMISA-N -1 1 344.365 3.537 10 10 EHCEMM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2cc(O)c(O)cc2c1 ZINC000033606607 202268218 /nfs/dbraw/zinc/26/82/18/202268218.db2.gz BDZFZYIJGYTQJF-UHFFFAOYSA-N -1 1 349.795 3.705 10 10 EHCEMM Cc1nn(C(C)C)cc1NCc1cc(Br)cc(F)c1[O-] ZINC000725242654 563975072 /nfs/dbraw/zinc/97/50/72/563975072.db2.gz QHJARQQJIIPIRS-UHFFFAOYSA-N -1 1 342.212 3.992 10 10 EHCEMM CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755159 1035857319 /nfs/dbraw/zinc/85/73/19/1035857319.db2.gz JAVHDMXFVLWGLQ-GXFFZTMASA-N -1 1 336.386 3.571 10 10 EHCEMM C[N@H+]1CCC[C@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000000900050 560179389 /nfs/dbraw/zinc/17/93/89/560179389.db2.gz OTHGANFGYSWHJH-ZDUSSCGKSA-N -1 1 337.375 3.638 10 10 in-vitro EHCEMM Cc1nc([C@@H](N[C@@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)n[nH]1 ZINC000187694684 1035876237 /nfs/dbraw/zinc/87/62/37/1035876237.db2.gz LULNREAJSVUJDC-QFYYESIMSA-N -1 1 344.365 3.537 10 10 EHCEMM C[N@H+]1CCC[C@@H]1c1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000000900054 560179429 /nfs/dbraw/zinc/17/94/29/560179429.db2.gz OTHGANFGYSWHJH-CYBMUJFWSA-N -1 1 337.375 3.638 10 10 in-vitro EHCEMM CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755178 1035855788 /nfs/dbraw/zinc/85/57/88/1035855788.db2.gz JAVHDMXFVLWGLQ-MFKMUULPSA-N -1 1 336.386 3.571 10 10 EHCEMM CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755141 1035855357 /nfs/dbraw/zinc/85/53/57/1035855357.db2.gz JAVHDMXFVLWGLQ-GWCFXTLKSA-N -1 1 336.386 3.571 10 10 EHCEMM Cc1nc([C@@H](N[C@H](C)c2ccc(F)c(F)c2[O-])c2ccccc2)n[nH]1 ZINC000187694721 1035877917 /nfs/dbraw/zinc/87/79/17/1035877917.db2.gz LULNREAJSVUJDC-HWPZZCPQSA-N -1 1 344.365 3.537 10 10 EHCEMM CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(F)c(F)c1[O-] ZINC000187755201 1035855010 /nfs/dbraw/zinc/85/50/10/1035855010.db2.gz JAVHDMXFVLWGLQ-ZWNOBZJWSA-N -1 1 336.386 3.571 10 10 EHCEMM C[C@@H](N[C@H](C)c1ccc(F)c(F)c1[O-])c1cn(-c2ccccc2)nn1 ZINC000187796000 1035859902 /nfs/dbraw/zinc/85/99/02/1035859902.db2.gz RKFNNLGSDINJPC-VXGBXAGGSA-N -1 1 344.365 3.663 10 10 EHCEMM C[C@@H](N[C@@H](C)c1ccc(F)c(F)c1[O-])c1cn(-c2ccccc2)nn1 ZINC000187795985 1035858219 /nfs/dbraw/zinc/85/82/19/1035858219.db2.gz RKFNNLGSDINJPC-NWDGAFQWSA-N -1 1 344.365 3.663 10 10 EHCEMM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)ccc1O ZINC000216060025 241160745 /nfs/dbraw/zinc/16/07/45/241160745.db2.gz MACUUAQKUZXZFQ-RAJOGRCSSA-N -1 1 328.759 3.921 10 10 EHCEMM C[C@@H](N[C@@H](C)c1cn(-c2ccccc2)nn1)c1ccc(F)c(F)c1[O-] ZINC000187795969 1035860631 /nfs/dbraw/zinc/86/06/31/1035860631.db2.gz RKFNNLGSDINJPC-NEPJUHHUSA-N -1 1 344.365 3.663 10 10 EHCEMM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)ccc1O ZINC000216060119 241158918 /nfs/dbraw/zinc/15/89/18/241158918.db2.gz MACUUAQKUZXZFQ-IJYGLTAASA-N -1 1 328.759 3.921 10 10 EHCEMM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)ccc1O ZINC000216060072 241161376 /nfs/dbraw/zinc/16/13/76/241161376.db2.gz MACUUAQKUZXZFQ-AMGRQBIBSA-N -1 1 328.759 3.921 10 10 EHCEMM O=S(=O)(/C=C\c1ccc(F)cc1)Nc1ccc([O-])c(Cl)c1 ZINC000588388575 1020021936 /nfs/dbraw/zinc/02/19/36/1020021936.db2.gz KVTUDYWAWJFFCU-FPLPWBNLSA-N -1 1 327.764 3.597 10 10 EHCEMM CCCC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1 ZINC000048520792 563930592 /nfs/dbraw/zinc/93/05/92/563930592.db2.gz GZKXHJKCQCZLDM-UHFFFAOYSA-N -1 1 348.617 3.613 10 10 EHCEMM