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(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000408602214 569969364 /nfs/dbraw/zinc/96/93/64/569969364.db2.gz BBISBSNSVRKAET-ZZXKWVIFSA-N -2 1 466.494 3.430 40 5 JGBBML COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C(=O)[O-])n2)c1 ZINC000408631889 569983323 /nfs/dbraw/zinc/98/33/23/569983323.db2.gz GYILGGHIUMEWFH-UUASQNMZSA-N -2 1 489.422 3.229 40 5 JGBBML CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])c(Br)c(Br)c1[O-] ZINC000033601494 569628537 /nfs/dbraw/zinc/62/85/37/569628537.db2.gz GSVMDHQTNASDOR-ONEGZZNKSA-N -2 1 477.065 3.183 40 5 JGBBML CCOc1ccccc1NC(=O)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1 ZINC000408606235 569971093 /nfs/dbraw/zinc/97/10/93/569971093.db2.gz PHJCMZQBYDKRNF-FMIVXFBMSA-N -2 1 452.423 3.383 40 5 JGBBML CCCOc1c(I)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1OC ZINC000409329381 570203449 /nfs/dbraw/zinc/20/34/49/570203449.db2.gz FDIIXEVPCBUSSI-SNAWJCMRSA-N -2 1 473.223 3.368 40 5 JGBBML CC(=O)c1ccc(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[n-]3)cc2)cc1 ZINC000408608473 569971742 /nfs/dbraw/zinc/97/17/42/569971742.db2.gz WOAIYPUDIUHRJN-NYYWCZLTSA-N -2 1 450.407 3.187 40 5 JGBBML COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])cc(OC)c3[O-])C(=O)[O-])n[nH]2)c1 ZINC000408632282 569983564 /nfs/dbraw/zinc/98/35/64/569983564.db2.gz IKJLVDARTRKDPR-FRKPEAEDSA-N -2 1 474.451 3.329 40 5 JGBBML COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(Br)c1OCc1ccccn1 ZINC000098035366 569749825 /nfs/dbraw/zinc/74/98/25/569749825.db2.gz XFQULFDAJMYJFS-WAYWQWQTSA-N -2 1 475.255 3.299 40 5 JGBBML