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]1CN(c2ccc([N+](=O)[O-])c(N)c2)CCN1 ZINC000003878508 132315717 /nfs/dbraw/zinc/31/57/17/132315717.db2.gz APMZVVTZOBXMJT-MRVPVSSYSA-N 0 3 236.275 0.975 50 5 BCBAHN O=[N+]([O-])c1cccnc1N1CCNCC1 ZINC000006658183 132318375 /nfs/dbraw/zinc/31/83/75/132318375.db2.gz HSAKGWZDXDRYTB-UHFFFAOYSA-N 0 3 208.221 0.399 50 5 BCBAHN C[C@H]1CN(c2ccc([N+](=O)[O-])cn2)CCN1 ZINC000015443317 132322919 /nfs/dbraw/zinc/32/29/19/132322919.db2.gz XYMPRRMVLJQEAW-QMMMGPOBSA-N 0 3 222.248 0.788 50 5 BCBAHN CCOC(=O)C[C@H](C(=O)OCC)C(C)[N+](=O)[O-] ZINC000032911431 170232633 /nfs/dbraw/zinc/23/26/33/170232633.db2.gz GVCIHMUGJCWCKR-SFYZADRCSA-N 0 3 247.247 0.784 50 5 BCBAHN CN(C)CCNC(=O)c1ccc([N+](=O)[O-])o1 ZINC000016971008 384476234 /nfs/dbraw/zinc/47/62/34/384476234.db2.gz GPPNYRTXACDFDQ-UHFFFAOYSA-N 0 3 227.220 0.479 50 5 BCBAHN Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] ZINC000003877854 132315661 /nfs/dbraw/zinc/31/56/61/132315661.db2.gz GKHFASZRZGVHRT-UHFFFAOYSA-N 0 3 222.248 0.587 50 5 BCBAHN COc1coc([C@H](O)C(C)[N+](=O)[O-])cc1=O ZINC000000480708 175388270 /nfs/dbraw/zinc/38/82/70/175388270.db2.gz VLNFWBYJEHFZAB-MLUIRONXSA-N 0 3 229.188 0.347 50 5 BCBAHN CCC([N+](=O)[O-])[C@]1(O)C(=O)Nc2ccccc21 ZINC000000107803 344405102 /nfs/dbraw/zinc/40/51/02/344405102.db2.gz KDYOZDLMMKEDOB-ONGXEEELSA-N 0 3 236.227 0.882 50 5 BCBAHN O=[N+]([O-])c1ccccc1NCCNCCO ZINC000004358639 182950964 /nfs/dbraw/zinc/95/09/64/182950964.db2.gz SENKLQCJXRHGAS-UHFFFAOYSA-N 0 3 225.248 0.589 50 5 BCBAHN Nc1c([N+](=O)[O-])cnn1CCN1CCCCC1 ZINC000194404798 388489543 /nfs/dbraw/zinc/48/95/43/388489543.db2.gz HQCCUNWXUQETDX-UHFFFAOYSA-N 0 3 239.279 0.859 50 5 BCBAHN C[C@@H]1CN(c2ccc([N+](=O)[O-])cn2)CCN1 ZINC000015443315 132322926 /nfs/dbraw/zinc/32/29/26/132322926.db2.gz XYMPRRMVLJQEAW-MRVPVSSYSA-N 0 3 222.248 0.788 50 5 BCBAHN C[C@H]1CN(c2ncccc2[N+](=O)[O-])CCN1 ZINC000015443724 132323096 /nfs/dbraw/zinc/32/30/96/132323096.db2.gz JRVIFHPFNSWJLO-QMMMGPOBSA-N 0 3 222.248 0.788 50 5 BCBAHN Cc1cc([N+](=O)[O-])cnc1N1CCNCC1 ZINC000036226185 132340963 /nfs/dbraw/zinc/34/09/63/132340963.db2.gz YFLHJNIWMUZYAG-UHFFFAOYSA-N 0 3 222.248 0.708 50 5 BCBAHN O=C1CCC([N+](=O)[O-])[C@H](c2cccnc2)N1 ZINC000000098901 344328700 /nfs/dbraw/zinc/32/87/00/344328700.db2.gz XNZRVHZBHABAOU-SCZZXKLOSA-N 0 3 221.216 0.678 50 5 BCBAHN C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004301192 372199946 /nfs/dbraw/zinc/19/99/46/372199946.db2.gz PXFUDSMGEYRNNC-LURJTMIESA-N 0 3 209.205 0.881 50 5 BCBAHN COc1coc([C@@H](O)C(C)[N+](=O)[O-])cc1=O ZINC000000480706 175388218 /nfs/dbraw/zinc/38/82/18/175388218.db2.gz VLNFWBYJEHFZAB-ANLVUFKYSA-N 0 3 229.188 0.347 50 5 BCBAHN CN1CCN(c2nc[nH]c2[N+](=O)[O-])CC1 ZINC000006160457 357415822 /nfs/dbraw/zinc/41/58/22/357415822.db2.gz YATRSXCIPKCFPO-UHFFFAOYSA-N 0 3 211.225 0.070 50 5 BCBAHN CN(C)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005042478 384096998 /nfs/dbraw/zinc/09/69/98/384096998.db2.gz GWRLXLVWHUDABB-UHFFFAOYSA-N 0 3 237.259 0.886 50 5 BCBAHN O=[N+]([O-])c1ccc(N2CCNCC2)cn1 ZINC000020282959 132331190 /nfs/dbraw/zinc/33/11/90/132331190.db2.gz UBCDLQPOKISIDX-UHFFFAOYSA-N 0 3 208.221 0.399 50 5 BCBAHN C[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004521127 384387858 /nfs/dbraw/zinc/38/78/58/384387858.db2.gz PXFUDSMGEYRNNC-ZCFIWIBFSA-N 0 3 209.205 0.881 50 5 BCBAHN C[C@H]1CN(c2ccc([N+](=O)[O-])c(N)c2)CCN1 ZINC000003878509 132315748 /nfs/dbraw/zinc/31/57/48/132315748.db2.gz APMZVVTZOBXMJT-QMMMGPOBSA-N 0 3 236.275 0.975 50 5 BCBAHN O=[N+]([O-])c1ccc(N2CCNCC2)nc1 ZINC000004204047 132316114 /nfs/dbraw/zinc/31/61/14/132316114.db2.gz YEPRCPIKTUGVHG-UHFFFAOYSA-N 0 3 208.221 0.399 50 5 BCBAHN COCCNC[C@@H](O)c1cccc([N+](=O)[O-])c1 ZINC000072446992 174335095 /nfs/dbraw/zinc/33/50/95/174335095.db2.gz LWHCNUGGVWDHPB-LLVKDONJSA-N 0 3 240.259 0.864 50 5 BCBAHN Cc1nc([N+](=O)[O-])c(N2CCNCC2)[nH]1 ZINC000009060417 180002053 /nfs/dbraw/zinc/00/20/53/180002053.db2.gz XSNZSKAAABDXFA-UHFFFAOYSA-N 0 3 211.225 0.036 50 5 BCBAHN NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000035286500 383848209 /nfs/dbraw/zinc/84/82/09/383848209.db2.gz CUSHOTAZJAKYSX-UHFFFAOYSA-N 0 3 230.245 0.327 50 5 BCBAHN O=[N+]([O-])c1cccc(CNCCOCCO)c1 ZINC000010436145 342836351 /nfs/dbraw/zinc/83/63/51/342836351.db2.gz SLOVATXVSXQICX-UHFFFAOYSA-N 0 3 240.259 0.693 50 5 BCBAHN CCC([N+](=O)[O-])[C@@]1(O)C(=O)Nc2ccccc21 ZINC000000107809 344405107 /nfs/dbraw/zinc/40/51/07/344405107.db2.gz KDYOZDLMMKEDOB-GXSJLCMTSA-N 0 3 236.227 0.882 50 5 BCBAHN Cc1cc([N+](=O)[O-])c(N2CCNCC2)cc1N ZINC000004675101 132316760 /nfs/dbraw/zinc/31/67/60/132316760.db2.gz MYGACZJWYUFXDN-UHFFFAOYSA-N 0 3 236.275 0.895 50 5 BCBAHN CCOC(=O)C[C@@H](C(=O)OCC)C(C)[N+](=O)[O-] ZINC000032911432 170230468 /nfs/dbraw/zinc/23/04/68/170230468.db2.gz GVCIHMUGJCWCKR-HTQZYQBOSA-N 0 3 247.247 0.784 50 5 BCBAHN COCCNC[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000072446991 523943527 /nfs/dbraw/zinc/94/35/27/523943527.db2.gz LWHCNUGGVWDHPB-NSHDSACASA-N 0 3 240.259 0.864 50 5 BCBAHN O=[N+]([O-])c1ccc([C@H](O)CNCCO)cc1 ZINC000116843453 388716988 /nfs/dbraw/zinc/71/69/88/388716988.db2.gz XMHWIPPLQOSERJ-SNVBAGLBSA-N 0 3 226.232 0.210 50 5 BCBAHN O=[N+]([O-])c1ccc([C@@H](O)CNCCO)cc1 ZINC000116843455 388717027 /nfs/dbraw/zinc/71/70/27/388717027.db2.gz XMHWIPPLQOSERJ-JTQLQIEISA-N 0 3 226.232 0.210 50 5 BCBAHN N=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000004181912 181193740 /nfs/dbraw/zinc/19/37/40/181193740.db2.gz PTOZRXKSOXZKIM-UHFFFAOYSA-N 0 3 210.149 0.787 50 5 BCBAHN O=[N+]([O-])c1cccc([C@H]2CNCCN2)c1 ZINC000002563709 371585822 /nfs/dbraw/zinc/58/58/22/371585822.db2.gz VGANTLKDSNLDDD-SNVBAGLBSA-N 0 3 207.233 0.829 50 5 BCBAHN C[C@@H]1CN(c2ncccc2[N+](=O)[O-])CCN1 ZINC000015443722 132323029 /nfs/dbraw/zinc/32/30/29/132323029.db2.gz JRVIFHPFNSWJLO-MRVPVSSYSA-N 0 3 222.248 0.788 50 5 BCBAHN O=[N+]([O-])c1c(Cl)ncnc1N1CCNCC1 ZINC000040448194 132347829 /nfs/dbraw/zinc/34/78/29/132347829.db2.gz FYZWMGHHYNUZBA-UHFFFAOYSA-N 0 3 243.654 0.448 50 5 BCBAHN CCOC(=O)C[C@H](C(=O)OCC)C(C)[N+](=O)[O-] ZINC000032911433 170232621 /nfs/dbraw/zinc/23/26/21/170232621.db2.gz GVCIHMUGJCWCKR-YUMQZZPRSA-N 0 3 247.247 0.784 50 5 BCBAHN COc1coc([C@H](O)C(C)[N+](=O)[O-])cc1=O ZINC000000480707 175388225 /nfs/dbraw/zinc/38/82/25/175388225.db2.gz VLNFWBYJEHFZAB-SSDLBLMSSA-N 0 3 229.188 0.347 50 5 BCBAHN O=[N+]([O-])c1ccccc1N1CCN[C@@H](CO)C1 ZINC000952994214 644451271 /nfs/dbraw/zinc/45/12/71/644451271.db2.gz NKCZIXAVDXPFNK-SECBINFHSA-N 0 3 237.259 0.365 50 5 BCBAHN CN(C)CCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004725318 398176466 /nfs/dbraw/zinc/17/64/66/398176466.db2.gz UGTXFEIKAVQIJR-UHFFFAOYSA-N 0 3 237.259 0.886 50 5 BCBAHN CCC([N+](=O)[O-])[C@@]1(O)C(=O)Nc2ccccc21 ZINC000000107810 344405031 /nfs/dbraw/zinc/40/50/31/344405031.db2.gz KDYOZDLMMKEDOB-MWLCHTKSSA-N 0 3 236.227 0.882 50 5 BCBAHN O=[N+]([O-])c1cccc([C@@H]2CNCCN2)c1 ZINC000004222972 388395223 /nfs/dbraw/zinc/39/52/23/388395223.db2.gz VGANTLKDSNLDDD-JTQLQIEISA-N 0 3 207.233 0.829 50 5 BCBAHN O=[N+]([O-])c1ccc(N2CCNCC2)c2nonc21 ZINC000025757918 132333361 /nfs/dbraw/zinc/33/33/61/132333361.db2.gz MVLWYDGJBGPXOL-UHFFFAOYSA-N 0 3 249.230 0.541 50 5 in-vitro BCBAHN COc1coc([C@@H](O)C(C)[N+](=O)[O-])cc1=O ZINC000000480705 175388260 /nfs/dbraw/zinc/38/82/60/175388260.db2.gz VLNFWBYJEHFZAB-CDUCUWFYSA-N 0 3 229.188 0.347 50 5 BCBAHN O=C1CCC([N+](=O)[O-])[C@@H](c2cccnc2)N1 ZINC000000098898 344329213 /nfs/dbraw/zinc/32/92/13/344329213.db2.gz XNZRVHZBHABAOU-WCBMZHEXSA-N 0 3 221.216 0.678 50 5 BCBAHN O=[N+]([O-])c1ccc(CNCCOCCO)cc1 ZINC000057358769 388357628 /nfs/dbraw/zinc/35/76/28/388357628.db2.gz SSFWVUFZBRVHTE-UHFFFAOYSA-N 0 3 240.259 0.693 50 5 BCBAHN CN(C)CCNc1ncccc1[N+](=O)[O-] ZINC000008716961 388407404 /nfs/dbraw/zinc/40/74/04/388407404.db2.gz UUOZHSKQCXSUQP-UHFFFAOYSA-N 0 3 210.237 0.963 50 5 BCBAHN CCOC(=O)C[C@@H](C(=O)OCC)C(C)[N+](=O)[O-] ZINC000032911434 170230541 /nfs/dbraw/zinc/23/05/41/170230541.db2.gz GVCIHMUGJCWCKR-JGVFFNPUSA-N 0 3 247.247 0.784 50 5 BCBAHN CNCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004181881 173333370 /nfs/dbraw/zinc/33/33/70/173333370.db2.gz IROUMQDAFLZIDG-UHFFFAOYSA-N 0 3 209.205 0.753 50 5 BCBAHN O=[N+]([O-])c1cnn(C2=CNCCN=C2)c1 ZINC000000028377 343925298 /nfs/dbraw/zinc/92/52/98/343925298.db2.gz IZQHDVAYFMTLBM-UHFFFAOYSA-N 0 3 207.193 0.264 50 5 BCBAHN O=C1CCC([N+](=O)[O-])[C@H](c2cccnc2)N1 ZINC000000098894 344329194 /nfs/dbraw/zinc/32/91/94/344329194.db2.gz XNZRVHZBHABAOU-WPRPVWTQSA-N 0 3 221.216 0.678 50 5 BCBAHN O=C1CCC([N+](=O)[O-])[C@@H](c2cccnc2)N1 ZINC000000098905 344329196 /nfs/dbraw/zinc/32/91/96/344329196.db2.gz XNZRVHZBHABAOU-PSASIEDQSA-N 0 3 221.216 0.678 50 5 BCBAHN CCC([N+](=O)[O-])[C@]1(O)C(=O)Nc2ccccc21 ZINC000000107806 344404971 /nfs/dbraw/zinc/40/49/71/344404971.db2.gz KDYOZDLMMKEDOB-KOLCDFICSA-N 0 3 236.227 0.882 50 5 BCBAHN CN(C)CCOc1ccc([N+](=O)[O-])cn1 ZINC000061997478 385024855 /nfs/dbraw/zinc/02/48/55/385024855.db2.gz UDBRLIGKRUMVCN-UHFFFAOYSA-N 0 3 211.221 0.930 50 5 BCBAHN CN(C)CCNc1ccc([N+](=O)[O-])cn1 ZINC000008716957 388407125 /nfs/dbraw/zinc/40/71/25/388407125.db2.gz ITTCITPABROWSB-UHFFFAOYSA-N 0 3 210.237 0.963 50 5 BCBAHN O=[N+]([O-])c1ccccc1N1CCN[C@H](CO)C1 ZINC000952994215 644449108 /nfs/dbraw/zinc/44/91/08/644449108.db2.gz NKCZIXAVDXPFNK-VIFPVBQESA-N 0 3 237.259 0.365 50 5 BCBAHN