smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NCc1ccn(-c2ccccc2)n1 ZINC000426744365 1126086102 /nfs/dbraw/zinc/08/61/02/1126086102.db2.gz WWCQFNGAWXFBMM-HXUWFJFHSA-N -1 3 405.414 3.047 20 5 HGBDHM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000426754184 1126087657 /nfs/dbraw/zinc/08/76/57/1126087657.db2.gz OICBXOWBGSLRGQ-AWEZNQCLSA-N -1 3 424.335 3.313 20 5 HGBDHM CC(C)c1ccc(CN[C@H](Cn2ccc(C(F)(F)F)n2)C(=O)[O-])cc1[N+](=O)[O-] ZINC000426720495 1126082008 /nfs/dbraw/zinc/08/20/08/1126082008.db2.gz NEERRGLTAJHEMO-CYBMUJFWSA-N -1 3 400.357 3.177 20 5 HGBDHM O=C([O-])[C@]1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCN(Cc2ccccc2)C1 ZINC001123269529 939818383 /nfs/dbraw/zinc/81/83/83/939818383.db2.gz ZICZQUFPENMFKR-FQEVSTJZSA-N -1 3 417.849 3.097 20 5 HGBDHM O=C([O-])[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NCc1ccn(-c2ccccc2)n1 ZINC000426744364 1126086120 /nfs/dbraw/zinc/08/61/20/1126086120.db2.gz WWCQFNGAWXFBMM-FQEVSTJZSA-N -1 3 405.414 3.047 20 5 HGBDHM Cn1c(CN[C@@H](Cc2ccccc2[N+](=O)[O-])C(=O)[O-])nc2cc(C(F)(F)F)ccc21 ZINC000426816883 1126092475 /nfs/dbraw/zinc/09/24/75/1126092475.db2.gz MSKYPQZDAMWYCB-AWEZNQCLSA-N -1 3 422.363 3.286 20 5 HGBDHM Cc1cc(C)n(C[C@@H](NCc2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])n1 ZINC000426718627 1126081724 /nfs/dbraw/zinc/08/17/24/1126081724.db2.gz BPZPHUQOOJGBNG-LJQANCHMSA-N -1 3 423.473 3.419 20 5 HGBDHM Cc1cnn(C[C@@H](NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C(=O)[O-])c1 ZINC000426720972 1126082238 /nfs/dbraw/zinc/08/22/38/1126082238.db2.gz QEWNNQABROORIX-QGZVFWFLSA-N -1 3 414.393 3.274 20 5 HGBDHM Cc1cnn(C[C@@H](NCc2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])c1 ZINC000426757135 1126088209 /nfs/dbraw/zinc/08/82/09/1126088209.db2.gz BNXVNAWUJSRDLE-GOSISDBHSA-N -1 3 409.446 3.111 20 5 HGBDHM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000426750240 1126086946 /nfs/dbraw/zinc/08/69/46/1126086946.db2.gz MDEQOTPZKRYUBW-AWEZNQCLSA-N -1 3 424.335 3.313 20 5 HGBDHM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000426750241 1126086987 /nfs/dbraw/zinc/08/69/87/1126086987.db2.gz MDEQOTPZKRYUBW-CQSZACIVSA-N -1 3 424.335 3.313 20 5 HGBDHM O=C([O-])[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NCc1csc(-c2ccccn2)n1 ZINC001320748419 1126169703 /nfs/dbraw/zinc/16/97/03/1126169703.db2.gz DZQQEKRUPNHPSJ-SFHVURJKSA-N -1 3 423.454 3.380 20 5 HGBDHM O=C([O-])[C@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000426723107 1126082662 /nfs/dbraw/zinc/08/26/62/1126082662.db2.gz XVJOONIAXRDDQS-ZDUSSCGKSA-N -1 3 424.335 3.313 20 5 HGBDHM O=C([O-])[C@@]1(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CCCN(Cc2ccccc2)C1 ZINC001123269532 939818377 /nfs/dbraw/zinc/81/83/77/939818377.db2.gz ZICZQUFPENMFKR-HXUWFJFHSA-N -1 3 417.849 3.097 20 5 HGBDHM COc1ccc(Br)c(CN[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1 ZINC000426790951 1126090793 /nfs/dbraw/zinc/09/07/93/1126090793.db2.gz CGSHKVJZXVWUNY-INIZCTEOSA-N -1 3 409.236 3.151 20 5 HGBDHM COc1ccc(Br)c(CN[C@@H](Cc2ccccc2[N+](=O)[O-])C(=O)[O-])c1 ZINC000426815309 1126092387 /nfs/dbraw/zinc/09/23/87/1126092387.db2.gz KJOBCMGSANQRGO-HNNXBMFYSA-N -1 3 409.236 3.151 20 5 HGBDHM CC(C)c1ccc(CN[C@@H](Cn2ccc(C(F)(F)F)n2)C(=O)[O-])cc1[N+](=O)[O-] ZINC000426720496 1126081980 /nfs/dbraw/zinc/08/19/80/1126081980.db2.gz NEERRGLTAJHEMO-ZDUSSCGKSA-N -1 3 400.357 3.177 20 5 HGBDHM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000426723106 1126082635 /nfs/dbraw/zinc/08/26/35/1126082635.db2.gz XVJOONIAXRDDQS-CYBMUJFWSA-N -1 3 424.335 3.313 20 5 HGBDHM Cn1c(CN[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])nc2cc(C(F)(F)F)ccc21 ZINC000426793373 1126090878 /nfs/dbraw/zinc/09/08/78/1126090878.db2.gz NBHHUXLVCCBWCI-HNNXBMFYSA-N -1 3 422.363 3.286 20 5 HGBDHM O=C([O-])[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NCc1csc(-c2ccccn2)n1 ZINC001320748417 1126169813 /nfs/dbraw/zinc/16/98/13/1126169813.db2.gz DZQQEKRUPNHPSJ-GOSISDBHSA-N -1 3 423.454 3.380 20 5 HGBDHM Cc1cnn(C[C@H](NCc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C(=O)[O-])c1 ZINC000426720971 1126082145 /nfs/dbraw/zinc/08/21/45/1126082145.db2.gz QEWNNQABROORIX-KRWDZBQOSA-N -1 3 414.393 3.274 20 5 HGBDHM Cc1cnn(C[C@H](NCc2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])c1 ZINC000426757136 1126088167 /nfs/dbraw/zinc/08/81/67/1126088167.db2.gz BNXVNAWUJSRDLE-SFHVURJKSA-N -1 3 409.446 3.111 20 5 HGBDHM Cc1cc(C)n(C[C@H](NCc2ccc(N(C)c3ccccc3)c([N+](=O)[O-])c2)C(=O)[O-])n1 ZINC000426718624 1126081789 /nfs/dbraw/zinc/08/17/89/1126081789.db2.gz BPZPHUQOOJGBNG-IBGZPJMESA-N -1 3 423.473 3.419 20 5 HGBDHM O=C([O-])[C@@H](Cn1ccc(C(F)(F)F)n1)NCc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000426754185 1126087626 /nfs/dbraw/zinc/08/76/26/1126087626.db2.gz OICBXOWBGSLRGQ-CQSZACIVSA-N -1 3 424.335 3.313 20 5 HGBDHM