smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](NC(=O)[C@H](O)c1cccc([N+](=O)[O-])c1)c1nn(C)cc1O ZINC001158307430 771756711 /nfs/dbraw/zinc/75/67/11/771756711.db2.gz PAPGOZHVHAWRKF-AMIZOPFISA-N 0 2 320.305 0.945 20 5 DCBDLN COC(=O)[C@@H]1C[C@H](Nc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)C[NH2+]1 ZINC001164312011 772644046 /nfs/dbraw/zinc/64/40/46/772644046.db2.gz IWOBGKVWHXJEAF-WPRPVWTQSA-N 0 2 309.278 0.608 20 5 DCBDLN O=c1cc(Cl)nc(O[C@@H]2COc3nc([N+](=O)[O-])cn3C2)[nH]1 ZINC001225562361 775694171 /nfs/dbraw/zinc/69/41/71/775694171.db2.gz HPXJZMFQGPTEPG-YFKPBYRVSA-N 0 2 313.657 0.780 20 5 DCBDLN Cc1ncc([N+](=O)[O-])n1C[C@H](C)Oc1[nH]c(=O)nc2nc[nH]c21 ZINC001227069131 775922591 /nfs/dbraw/zinc/92/25/91/775922591.db2.gz FLTUNSXNQXCDDQ-LURJTMIESA-N 0 2 319.281 0.939 20 5 DCBDLN Nc1ncc2c(n1)CN(C(=O)c1ccc([N+](=O)[O-])cc1O)CC2 ZINC001300905112 959992577 /nfs/dbraw/zinc/99/25/77/959992577.db2.gz 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CC1N=NC(=S)N1CCNC(=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000791369036 669606105 /nfs/dbraw/zinc/60/61/05/669606105.db2.gz GOIHUGYGTIMORJ-UHFFFAOYSA-N 0 2 323.334 0.919 20 5 DCBDLN COC(COCCNC(=O)c1cc(O)ccc1[N+](=O)[O-])OC ZINC000807323879 670358486 /nfs/dbraw/zinc/35/84/86/670358486.db2.gz SNGMSZLMIPROAA-UHFFFAOYSA-N 0 2 314.294 0.666 20 5 DCBDLN O=c1cc(-c2nn[nH]n2)ncn1Cc1cc(F)ccc1[N+](=O)[O-] ZINC001593493241 1167877652 /nfs/dbraw/zinc/87/76/52/1167877652.db2.gz CBSFCKJTHYRSFR-UHFFFAOYSA-N 0 2 317.240 0.519 20 5 DCBDLN O=C([O-])CN(CC[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1 ZINC001602056141 1168977839 /nfs/dbraw/zinc/97/78/39/1168977839.db2.gz IOYCBPIJCRTYCT-UHFFFAOYSA-N 0 2 309.322 0.818 20 5 DCBDLN CN1CC[C@@H]([N@H+](C)Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1=O ZINC001610130325 1171166777 /nfs/dbraw/zinc/16/67/77/1171166777.db2.gz PKMVKRGOZMYNPA-GFCCVEGCSA-N 0 2 307.306 0.956 20 5 DCBDLN CN1CC[C@@H]([N@@H+](C)Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])C1=O ZINC001610130325 1171166784 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