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(c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000004404102 181107709 /nfs/dbraw/zinc/10/77/09/181107709.db2.gz SJNSSSKLWCVCGM-RRFJBIMHSA-N 0 1 301.729 3.582 40 5 DHBBMN C[C@]12CC[C@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000013527229 563464257 /nfs/dbraw/zinc/46/42/57/563464257.db2.gz OMZSNIQSXZEIKB-PHRGQOSZSA-N 0 1 317.385 3.517 40 5 DHBBMN O=C1c2ccc([N+](=O)[O-])cc2[N+]([O-])=C1c1cccc2ccccc21 ZINC000003844826 181048256 /nfs/dbraw/zinc/04/82/56/181048256.db2.gz GPEZUKVHAWQPFY-UHFFFAOYSA-N 0 1 318.288 3.575 40 5 DHBBMN O=C(c1ccc(Cl)cc1)[C@H]1[C@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000001672843 563864135 /nfs/dbraw/zinc/86/41/35/563864135.db2.gz SJNSSSKLWCVCGM-SOUVJXGZSA-N 0 1 301.729 3.582 40 5 DHBBMN C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000027197884 563915171 /nfs/dbraw/zinc/91/51/71/563915171.db2.gz GWIXIEVQSOLTQI-YKRRISCLSA-N 0 1 317.385 3.517 40 5 DHBBMN C[C@@]12CC[C@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000034378769 563623485 /nfs/dbraw/zinc/62/34/85/563623485.db2.gz GWIXIEVQSOLTQI-PMABOYOESA-N 0 1 317.385 3.517 40 5 DHBBMN C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000013527233 563464463 /nfs/dbraw/zinc/46/44/63/563464463.db2.gz OMZSNIQSXZEIKB-BLWLFSITSA-N 0 1 317.385 3.517 40 5 DHBBMN C[C@@]12CC[C@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000033889164 563615724 /nfs/dbraw/zinc/61/57/24/563615724.db2.gz WNYWRAYXFFPPGN-MMNXLFCMSA-N 0 1 315.369 3.726 40 5 DHBBMN O=[N+]([O-])c1ccccc1-c1n[nH]c(-c2cccc(Cl)c2)n1 ZINC000034925933 563795549 /nfs/dbraw/zinc/79/55/49/563795549.db2.gz CNXSZIZVKRLDNI-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN Cc1ccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)cc1 ZINC000000819096 180835509 /nfs/dbraw/zinc/83/55/09/180835509.db2.gz GHDVGGXHZQRFQL-UHFFFAOYSA-N 0 1 322.368 3.916 40 5 DHBBMN O=C(c1ccc(Cl)cc1)[C@@H]1[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1 ZINC000004404097 181107549 /nfs/dbraw/zinc/10/75/49/181107549.db2.gz SJNSSSKLWCVCGM-QLFBSQMISA-N 0 1 301.729 3.582 40 5 DHBBMN Cc1ccc2nc(SC(=O)c3cccc([N+](=O)[O-])c3)[nH]c2c1 ZINC000408622231 257228419 /nfs/dbraw/zinc/22/84/19/257228419.db2.gz OTBZJKLQCMKFCQ-UHFFFAOYSA-N 0 1 313.338 3.712 40 5 DHBBMN O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2cc1O ZINC000004783244 181151320 /nfs/dbraw/zinc/15/13/20/181151320.db2.gz ANHISTOUUYKCMS-UHFFFAOYSA-N 0 1 308.293 3.706 40 5 DHBBMN O=[N+]([O-])c1cccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)c1 ZINC000040169584 183043326 /nfs/dbraw/zinc/04/33/26/183043326.db2.gz ZMCIVMXXUOMLTH-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN Cc1ccc(Sc2nc(-c3ccccc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000014162185 563560737 /nfs/dbraw/zinc/56/07/37/563560737.db2.gz HYCOCQIYKWSQKY-UHFFFAOYSA-N 0 1 312.354 3.840 40 5 DHBBMN C[C@]12CC[C@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000033889165 563615742 /nfs/dbraw/zinc/61/57/42/563615742.db2.gz WNYWRAYXFFPPGN-XBPIAWKYSA-N 0 1 315.369 3.726 40 5 DHBBMN C[C@]12CC[C@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000034378770 563623779 /nfs/dbraw/zinc/62/37/79/563623779.db2.gz GWIXIEVQSOLTQI-LHNYJSQHSA-N 0 1 317.385 3.517 40 5 DHBBMN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1Cl ZINC000095532254 563931699 /nfs/dbraw/zinc/93/16/99/563931699.db2.gz KWERIKWZCJSULM-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN C[C@@]12CC[C@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000104357891 194000858 /nfs/dbraw/zinc/00/08/58/194000858.db2.gz OMZSNIQSXZEIKB-HEWKYXSKSA-N 0 1 317.385 3.517 40 5 DHBBMN C[C@@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000033889162 563615798 /nfs/dbraw/zinc/61/57/98/563615798.db2.gz WNYWRAYXFFPPGN-BKTMZONDSA-N 0 1 315.369 3.726 40 5 DHBBMN Cc1cccc(CNc2ncc(-c3cccc([N+](=O)[O-])c3)n2C)c1 ZINC000000819093 563719298 /nfs/dbraw/zinc/71/92/98/563719298.db2.gz FWFIVDUACMHOAO-UHFFFAOYSA-N 0 1 322.368 3.916 40 5 DHBBMN CC(=O)C1=C(C)NN(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000016607908 182053583 /nfs/dbraw/zinc/05/35/83/182053583.db2.gz VCGSOKRRYUDDBX-QZTJIDSGSA-N 0 1 323.352 3.737 40 5 DHBBMN O=[N+]([O-])c1ccc(-c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1 ZINC000000496954 1021616275 /nfs/dbraw/zinc/61/62/75/1021616275.db2.gz HOOYCPOIODAFIB-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN Cc1ccc2nc(SC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000408624736 257228588 /nfs/dbraw/zinc/22/85/88/257228588.db2.gz VYKHNVXNZXVZPK-UHFFFAOYSA-N 0 1 313.338 3.712 40 5 DHBBMN c1ccc2c(c1)[nH]c1c2c(N2CCOCC2)nc2ccccc12 ZINC000013116351 563377812 /nfs/dbraw/zinc/37/78/12/563377812.db2.gz DGTKIMFDUXFOIV-UHFFFAOYSA-N 0 1 303.365 3.706 40 5 DHBBMN C[C@@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000034378768 563623451 /nfs/dbraw/zinc/62/34/51/563623451.db2.gz GWIXIEVQSOLTQI-VCMWWZGJSA-N 0 1 317.385 3.517 40 5 DHBBMN O=[N+]([O-])c1cccc(-c2nc(-c3ccc(Cl)cc3)n[nH]2)c1 ZINC000000496952 1021613533 /nfs/dbraw/zinc/61/35/33/1021613533.db2.gz FZKYBWLOPZEQBW-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN O=[N+]([O-])c1cccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)c1 ZINC000000496952 1021613538 /nfs/dbraw/zinc/61/35/38/1021613538.db2.gz FZKYBWLOPZEQBW-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN C[C@@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CC[C@@H]2O ZINC000104357887 194001324 /nfs/dbraw/zinc/00/13/24/194001324.db2.gz OMZSNIQSXZEIKB-NEZYRJPUSA-N 0 1 317.385 3.517 40 5 DHBBMN CC(=O)C1=C(C)NN(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000016607914 182053652 /nfs/dbraw/zinc/05/36/52/182053652.db2.gz VCGSOKRRYUDDBX-ROUUACIJSA-N 0 1 323.352 3.737 40 5 DHBBMN Cc1ccc2nc(-c3cc4cc([N+](=O)[O-])ccc4oc3=O)[nH]c2c1 ZINC000007342806 563338035 /nfs/dbraw/zinc/33/80/35/563338035.db2.gz NCPXSRXFQDBZAD-UHFFFAOYSA-N 0 1 321.292 3.553 40 5 DHBBMN O=[N+]([O-])c1cc([N+](=O)[O-])c(C=C(O)c2ccccc2)cc1Cl ZINC000003844549 181048238 /nfs/dbraw/zinc/04/82/38/181048238.db2.gz DQPVDMFCAIDPPP-UHFFFAOYSA-N 0 1 320.688 3.582 40 5 DHBBMN O=C([O-])[C@@H]1CS[C@H](c2c3ccccc3cc3ccccc32)[NH2+]1 ZINC000005949016 181300016 /nfs/dbraw/zinc/30/00/16/181300016.db2.gz WSROLNNPNVSZDB-DOTOQJQBSA-N 0 1 309.390 3.781 40 5 DHBBMN O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)[nH]n2)c([N+](=O)[O-])c1 ZINC000004354483 181101599 /nfs/dbraw/zinc/10/15/99/181101599.db2.gz ISIQHAGXQIEARV-UHFFFAOYSA-N 0 1 310.269 3.560 40 5 DHBBMN O=C(c1ccc(Cl)cc1)[C@H]1[C@H]([N+](=O)[O-])[C@@H]1c1ccccc1 ZINC000004404100 181107450 /nfs/dbraw/zinc/10/74/50/181107450.db2.gz SJNSSSKLWCVCGM-RBSFLKMASA-N 0 1 301.729 3.582 40 5 DHBBMN Cc1ccc2nc(-c3cc4cccc([N+](=O)[O-])c4oc3=O)[nH]c2c1 ZINC000032099678 563945279 /nfs/dbraw/zinc/94/52/79/563945279.db2.gz XLBOSOYQMLQODE-UHFFFAOYSA-N 0 1 321.292 3.553 40 5 DHBBMN O=[N+]([O-])c1ccccc1-c1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000034925934 563795166 /nfs/dbraw/zinc/79/51/66/563795166.db2.gz GNWGMVSPBWOAOJ-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)n[nH]2)ccc1Cl ZINC000040169652 183043393 /nfs/dbraw/zinc/04/33/93/183043393.db2.gz DYCQFBIRTBOBSK-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccc3)n2)ccc1Cl ZINC000040169652 183043396 /nfs/dbraw/zinc/04/33/96/183043396.db2.gz DYCQFBIRTBOBSK-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN O=C([O-])[C@@H]1CS[C@@H](c2c3ccccc3cc3ccccc32)[NH2+]1 ZINC000005949020 181299805 /nfs/dbraw/zinc/29/98/05/181299805.db2.gz WSROLNNPNVSZDB-RDJZCZTQSA-N 0 1 309.390 3.781 40 5 DHBBMN CC(=O)C1=C(C)NN(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000016607910 182053648 /nfs/dbraw/zinc/05/36/48/182053648.db2.gz VCGSOKRRYUDDBX-ZWKOTPCHSA-N 0 1 323.352 3.737 40 5 DHBBMN COc1ccc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c2c1 ZINC000004274173 181090655 /nfs/dbraw/zinc/09/06/55/181090655.db2.gz BBDZFYUMQNSDBD-UHFFFAOYSA-N 0 1 315.354 3.772 40 5 DHBBMN O=[N+]([O-])c1ccc(NCCNCc2c(F)cccc2Cl)cc1 ZINC000008417999 563948620 /nfs/dbraw/zinc/94/86/20/563948620.db2.gz PAWZYXAYEYGYDL-UHFFFAOYSA-N 0 1 323.755 3.589 40 5 DHBBMN O=[N+]([O-])c1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1 ZINC000040169535 183043228 /nfs/dbraw/zinc/04/32/28/183043228.db2.gz FDNVSFWFFMDRTN-UHFFFAOYSA-N 0 1 300.705 3.700 40 5 DHBBMN C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O ZINC000033889163 563615686 /nfs/dbraw/zinc/61/56/86/563615686.db2.gz WNYWRAYXFFPPGN-MCTLKSGKSA-N 0 1 315.369 3.726 40 5 DHBBMN CC(=O)C1=C(C)NN(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000016607912 182053553 /nfs/dbraw/zinc/05/35/53/182053553.db2.gz VCGSOKRRYUDDBX-MSOLQXFVSA-N 0 1 323.352 3.737 40 5 DHBBMN