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(c1cc([N+](=O)[O-])c[n-]c1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000014235008 204529262 /nfs/dbraw/zinc/52/92/62/204529262.db2.gz ISQVWJFBIHFPKF-UHFFFAOYSA-N -1 1 392.393 0.430 50 5 GCBAMM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2[C@H](C)O1 ZINC000009009863 1200303631 /nfs/dbraw/zinc/30/36/31/1200303631.db2.gz FQYREZYGRNGXNE-VMLMSMNQSA-N -1 1 388.380 0.828 50 5 GCBAMM CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O ZINC000008993677 136196990 /nfs/dbraw/zinc/19/69/90/136196990.db2.gz XDSVYRGPAXVUJP-KBXCAEBGSA-N -1 1 388.380 0.831 50 5 GCBAMM CC(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000009123203 1200323657 /nfs/dbraw/zinc/32/36/57/1200323657.db2.gz GPRADSQSOITUAC-KDOFPFPSSA-N -1 1 388.380 0.829 50 5 GCBAMM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2[C@@H](C)O1 ZINC000102777965 136196319 /nfs/dbraw/zinc/19/63/19/136196319.db2.gz FQYREZYGRNGXNE-UZBGLRBASA-N -1 1 388.380 0.828 50 5 GCBAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101766234 570831326 /nfs/dbraw/zinc/83/13/26/570831326.db2.gz MHOXXNAKBCFYFD-LBPRGKRZSA-N -1 1 387.352 0.775 50 5 GCBAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101766238 570831381 /nfs/dbraw/zinc/83/13/81/570831381.db2.gz MHOXXNAKBCFYFD-GFCCVEGCSA-N -1 1 387.352 0.775 50 5 GCBAMM CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)[N-]C1=S ZINC000230027653 1199934085 /nfs/dbraw/zinc/93/40/85/1199934085.db2.gz LUILEKXJTXCSRN-BLLLJJGKSA-N -1 1 376.394 0.216 50 5 GCBAMM O=c1[n-]/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)[nH]/c1=C/c1cccc([N+](=O)[O-])c1 ZINC000005512739 204137388 /nfs/dbraw/zinc/13/73/88/204137388.db2.gz PWNGPZUJGFNYEJ-CKOAPEAFSA-N -1 1 380.316 0.537 50 5 GCBAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000009123201 206306531 /nfs/dbraw/zinc/30/65/31/206306531.db2.gz GPRADSQSOITUAC-RDTXWAMCSA-N -1 1 388.380 0.829 50 5 GCBAMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(N)=O ZINC000009234843 221074566 /nfs/dbraw/zinc/07/45/66/221074566.db2.gz DXMKLFGKVCUAFE-GQCTYLIASA-N -1 1 376.325 0.817 50 5 GCBAMM CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C1=O ZINC000013689853 570668534 /nfs/dbraw/zinc/66/85/34/570668534.db2.gz GPRADSQSOITUAC-KBXCAEBGSA-N -1 1 388.380 0.829 50 5 GCBAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCSC[C@@H]32)C1=O ZINC000036585420 570744644 /nfs/dbraw/zinc/74/46/44/570744644.db2.gz VYSZYUXUYGNXCZ-MLGOLLRUSA-N -1 1 376.394 0.767 50 5 GCBAMM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2[C@H](C)O1 ZINC000146987124 1189670402 /nfs/dbraw/zinc/67/04/02/1189670402.db2.gz FQYREZYGRNGXNE-JMZRSRGHSA-N -1 1 388.380 0.828 50 5 GCBAMM CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCSC[C@H]32)C1=O ZINC000013690573 570668722 /nfs/dbraw/zinc/66/87/22/570668722.db2.gz VYSZYUXUYGNXCZ-BLLLJJGKSA-N -1 1 376.394 0.767 50 5 GCBAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCSC[C@H]32)C1=O ZINC000230041581 1199934894 /nfs/dbraw/zinc/93/48/94/1199934894.db2.gz VYSZYUXUYGNXCZ-LRDDRELGSA-N -1 1 376.394 0.972 50 5 GCBAMM Cn1c2cc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)c([N+](=O)[O-])cc2n(C)c1=O ZINC000012428002 221191605 /nfs/dbraw/zinc/19/16/05/221191605.db2.gz HJCFSKSOGSILOO-ONEGZZNKSA-N -1 1 388.296 0.653 50 5 GCBAMM CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)[N-]C1=S ZINC000230027645 1199934460 /nfs/dbraw/zinc/93/44/60/1199934460.db2.gz LUILEKXJTXCSRN-LRDDRELGSA-N -1 1 376.394 0.216 50 5 GCBAMM COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(C)C2=O)OC ZINC000009434005 221081617 /nfs/dbraw/zinc/08/16/17/221081617.db2.gz CKAYGQSBIJKSLD-KRWDZBQOSA-N -1 1 392.368 0.271 50 5 GCBAMM COC(=O)c1n[n-]c(Sc2nnc(Cn3ccc(C)n3)n2C)c1[N+](=O)[O-] ZINC000015932762 221352988 /nfs/dbraw/zinc/35/29/88/221352988.db2.gz GAXVVIRESLNVAG-UHFFFAOYSA-N -1 1 378.374 0.937 50 5 GCBAMM COC(=O)c1[n-]nc(Sc2nnc(Cn3ccc(C)n3)n2C)c1[N+](=O)[O-] ZINC000015932762 221352990 /nfs/dbraw/zinc/35/29/90/221352990.db2.gz GAXVVIRESLNVAG-UHFFFAOYSA-N -1 1 378.374 0.937 50 5 GCBAMM CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000004624347 570701227 /nfs/dbraw/zinc/70/12/27/570701227.db2.gz XDSVYRGPAXVUJP-RDTXWAMCSA-N -1 1 388.380 0.831 50 5 GCBAMM COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)[N-]C(=O)N(C)C2=O)OC ZINC000009434004 221081523 /nfs/dbraw/zinc/08/15/23/221081523.db2.gz CKAYGQSBIJKSLD-QGZVFWFLSA-N -1 1 392.368 0.271 50 5 GCBAMM C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2[C@@H](C)O1 ZINC000248013485 570435143 /nfs/dbraw/zinc/43/51/43/570435143.db2.gz FQYREZYGRNGXNE-NVXBBSMUSA-N -1 1 388.380 0.828 50 5 GCBAMM CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C1=O ZINC000004624349 570701322 /nfs/dbraw/zinc/70/13/22/570701322.db2.gz XDSVYRGPAXVUJP-KDOFPFPSSA-N -1 1 388.380 0.831 50 5 GCBAMM CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCSC[C@@H]32)C1=O ZINC000036585422 570743627 /nfs/dbraw/zinc/74/36/27/570743627.db2.gz VYSZYUXUYGNXCZ-WBMJQRKESA-N -1 1 376.394 0.767 50 5 GCBAMM