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](O)C[NH+]1CCC(C[N@@H+](C)CCn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000179210766 209073293 /nfs/dbraw/zinc/07/32/93/209073293.db2.gz CELSFRSJNOJMHU-CQSZACIVSA-N 2 1 352.435 0.781 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000596425154 491985229 /nfs/dbraw/zinc/98/52/29/491985229.db2.gz NGAVFHMDSAHWRI-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000596425154 491985230 /nfs/dbraw/zinc/98/52/30/491985230.db2.gz NGAVFHMDSAHWRI-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP CCc1[nH]nc(C(=O)N2C[C@@H](C[NH+](C)C)[C@H](C[NH+](C)C)C2)c1[N+](=O)[O-] ZINC000870022322 672462181 /nfs/dbraw/zinc/46/21/81/672462181.db2.gz SFGGQRLIXXXWTO-VXGBXAGGSA-N 2 1 352.439 0.692 10 5 FCBEMP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@H]1CC[N@H+](CCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000866710213 1210004128 /nfs/dbraw/zinc/00/41/28/1210004128.db2.gz PDRIOKUFWLEWAR-IMJJTQAJSA-N 2 1 362.386 0.841 10 5 FCBEMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)c1nn(C)cc1[N+](=O)[O-] ZINC001143140350 849476958 /nfs/dbraw/zinc/47/69/58/849476958.db2.gz NTCIFTCIJYBVTH-CYBMUJFWSA-N 2 1 352.439 0.816 10 5 FCBEMP O=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH2+]C[C@H](O)C[NH+]1CCCCC1 ZINC000579952792 491710636 /nfs/dbraw/zinc/71/06/36/491710636.db2.gz PYTHAYYXZNOUOB-GJZGRUSLSA-N 2 1 353.419 0.771 10 5 FCBEMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Cn1c(C)ncc1[N+](=O)[O-] ZINC000931397826 1211753871 /nfs/dbraw/zinc/75/38/71/1211753871.db2.gz TURFDQAESOXLKP-OAHLLOKOSA-N 2 1 366.466 0.974 10 5 FCBEMP O=C(NC[C@H]1C[N@H+]2CCN1CCC2)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1 ZINC000597628128 492053005 /nfs/dbraw/zinc/05/30/05/492053005.db2.gz ZECBRBITPNTFQU-HNNXBMFYSA-N 2 1 370.413 0.900 10 5 FCBEMP O=C(NC[C@H]1CN2CCN1CCC2)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1 ZINC000597628128 492053007 /nfs/dbraw/zinc/05/30/07/492053007.db2.gz ZECBRBITPNTFQU-HNNXBMFYSA-N 2 1 370.413 0.900 10 5 FCBEMP C[NH+]1CCN(C(=O)CC2CC[NH+](CCn3ccc([N+](=O)[O-])n3)CC2)CC1 ZINC000176238090 209000204 /nfs/dbraw/zinc/00/02/04/209000204.db2.gz KFWYWSUFXJFXMA-UHFFFAOYSA-N 2 1 364.450 0.667 10 5 FCBEMP C[N@@H+]1CCCC[C@@H]1CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000075718678 488399028 /nfs/dbraw/zinc/39/90/28/488399028.db2.gz IMERQOZYECVXAX-WBVHZDCISA-N 2 1 366.466 0.254 10 5 FCBEMP C[N@H+]1CCCC[C@@H]1CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000075718678 488399031 /nfs/dbraw/zinc/39/90/31/488399031.db2.gz IMERQOZYECVXAX-WBVHZDCISA-N 2 1 366.466 0.254 10 5 FCBEMP O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](CC[C@@H]3CC[NH2+]C3)CC2)cc1 ZINC000420325032 489963641 /nfs/dbraw/zinc/96/36/41/489963641.db2.gz VYPYGXNGMDEVTK-AWEZNQCLSA-N 2 1 368.459 0.901 10 5 FCBEMP C[N@@H+]1CCCC[C@@H]1CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000247462613 488486674 /nfs/dbraw/zinc/48/66/74/488486674.db2.gz IMERQOZYECVXAX-NVXWUHKLSA-N 2 1 366.466 0.254 10 5 FCBEMP C[N@H+]1CCCC[C@@H]1CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000247462613 488486676 /nfs/dbraw/zinc/48/66/76/488486676.db2.gz IMERQOZYECVXAX-NVXWUHKLSA-N 2 1 366.466 0.254 10 5 FCBEMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000101518446 488494824 /nfs/dbraw/zinc/49/48/24/488494824.db2.gz ZQBBZBPDKOQLNR-ZDUSSCGKSA-N 2 1 353.427 0.061 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000596424281 491985258 /nfs/dbraw/zinc/98/52/58/491985258.db2.gz FYPIOPQGEPNXRC-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000596424281 491985259 /nfs/dbraw/zinc/98/52/59/491985259.db2.gz FYPIOPQGEPNXRC-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+]1CCN([C@H]2CCCC[N@H+](CCn3cc([N+](=O)[O-])ccc3=O)C2)CC1 ZINC000182907919 209139376 /nfs/dbraw/zinc/13/93/76/209139376.db2.gz GDVSPBWTZPAFJR-INIZCTEOSA-N 2 1 363.462 0.858 10 5 FCBEMP C[NH+]1CCN([C@H]2CCCC[N@@H+](CCn3cc([N+](=O)[O-])ccc3=O)C2)CC1 ZINC000182907919 209139380 /nfs/dbraw/zinc/13/93/80/209139380.db2.gz GDVSPBWTZPAFJR-INIZCTEOSA-N 2 1 363.462 0.858 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000596423733 491985161 /nfs/dbraw/zinc/98/51/61/491985161.db2.gz AWYKPAAYBKOUIA-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000596423733 491985163 /nfs/dbraw/zinc/98/51/63/491985163.db2.gz AWYKPAAYBKOUIA-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP O=[N+]([O-])c1cccc(OC[C@H](O)C[NH2+]C[C@H](O)C[NH+]2CCCCC2)c1 ZINC000566620112 491456708 /nfs/dbraw/zinc/45/67/08/491456708.db2.gz MXFJPRADIZBCGM-JKSUJKDBSA-N 2 1 353.419 0.771 10 5 FCBEMP C[NH+]1CCN(C(=O)CC2CC[NH+](CCn3cc([N+](=O)[O-])cn3)CC2)CC1 ZINC000174855511 488851509 /nfs/dbraw/zinc/85/15/09/488851509.db2.gz GZPIQUQSESYOSX-UHFFFAOYSA-N 2 1 364.450 0.667 10 5 FCBEMP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@@H]1CC[N@H+](CCOc2ccc([N+](=O)[O-])cc2)C1 ZINC000866710212 1210003885 /nfs/dbraw/zinc/00/38/85/1210003885.db2.gz PDRIOKUFWLEWAR-BMFZPTHFSA-N 2 1 362.386 0.841 10 5 FCBEMP O=[N+]([O-])c1cccc(OC[C@@H](O)C[NH2+]C[C@H](O)C[NH+]2CCCCC2)c1 ZINC000566620111 491456689 /nfs/dbraw/zinc/45/66/89/491456689.db2.gz MXFJPRADIZBCGM-HOTGVXAUSA-N 2 1 353.419 0.771 10 5 FCBEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000179210752 209074180 /nfs/dbraw/zinc/07/41/80/209074180.db2.gz CELSFRSJNOJMHU-AWEZNQCLSA-N 2 1 352.435 0.781 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1cccc([N+](=O)[O-])c1S(N)(=O)=O ZINC000596425856 491985241 /nfs/dbraw/zinc/98/52/41/491985241.db2.gz XFRPYEMSKCWHCN-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1cccc([N+](=O)[O-])c1S(N)(=O)=O ZINC000596425856 491985242 /nfs/dbraw/zinc/98/52/42/491985242.db2.gz XFRPYEMSKCWHCN-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@@H]1CC[N@H+](CCOc2cccc([N+](=O)[O-])c2)C1 ZINC000866708797 1210002776 /nfs/dbraw/zinc/00/27/76/1210002776.db2.gz GXTSPYLZDJTDRP-BMFZPTHFSA-N 2 1 362.386 0.841 10 5 FCBEMP COc1ccc(C[N@@H+]2CC[C@@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)cc1[N+](=O)[O-] ZINC000866709210 1210003301 /nfs/dbraw/zinc/00/33/01/1210003301.db2.gz IYTUXABBZLXXCB-XPKDYRNWSA-N 2 1 362.386 0.970 10 5 FCBEMP COc1ccc(C[N@H+]2CC[C@@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)cc1[N+](=O)[O-] ZINC000866709210 1210003303 /nfs/dbraw/zinc/00/33/03/1210003303.db2.gz IYTUXABBZLXXCB-XPKDYRNWSA-N 2 1 362.386 0.970 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000597941888 492074096 /nfs/dbraw/zinc/07/40/96/492074096.db2.gz GDZFVFCVXWBSNV-ZDUSSCGKSA-N 2 1 353.423 0.145 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000597941888 492074098 /nfs/dbraw/zinc/07/40/98/492074098.db2.gz GDZFVFCVXWBSNV-ZDUSSCGKSA-N 2 1 353.423 0.145 10 5 FCBEMP COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CC[C@@H](N2C(=O)O[C@H]3C[NH2+]C[C@H]32)C1 ZINC000866707321 1210002092 /nfs/dbraw/zinc/00/20/92/1210002092.db2.gz HYKZTGYXMGCTMR-FMKPAKJESA-N 2 1 362.386 0.970 10 5 FCBEMP COc1ccc([N+](=O)[O-])cc1C[N@H+]1CC[C@@H](N2C(=O)O[C@H]3C[NH2+]C[C@H]32)C1 ZINC000866707321 1210002093 /nfs/dbraw/zinc/00/20/93/1210002093.db2.gz HYKZTGYXMGCTMR-FMKPAKJESA-N 2 1 362.386 0.970 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1cccc([N+](=O)[O-])c1S(N)(=O)=O ZINC000596365481 491984799 /nfs/dbraw/zinc/98/47/99/491984799.db2.gz ZEAHXQQENTVVCU-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1cccc([N+](=O)[O-])c1S(N)(=O)=O ZINC000596365481 491984801 /nfs/dbraw/zinc/98/48/01/491984801.db2.gz ZEAHXQQENTVVCU-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP O=C(NC[C@@H]1C[N@H+]2CCN1CCC2)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1 ZINC000597628129 492052844 /nfs/dbraw/zinc/05/28/44/492052844.db2.gz ZECBRBITPNTFQU-OAHLLOKOSA-N 2 1 370.413 0.900 10 5 FCBEMP O=C(NC[C@@H]1CN2CCN1CCC2)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1 ZINC000597628129 492052845 /nfs/dbraw/zinc/05/28/45/492052845.db2.gz ZECBRBITPNTFQU-OAHLLOKOSA-N 2 1 370.413 0.900 10 5 FCBEMP C[NH+]1CCC(NC(=O)C[N@@H+]2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC001615972179 1289767156 /nfs/dbraw/zinc/76/71/56/1289767156.db2.gz WXTYVPSNSXRXOO-CQSZACIVSA-N 2 1 362.434 0.686 10 5 FCBEMP C[NH+]1CCC(NC(=O)C[N@H+]2CC[C@@H](Nc3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC001615972179 1289767166 /nfs/dbraw/zinc/76/71/66/1289767166.db2.gz WXTYVPSNSXRXOO-CQSZACIVSA-N 2 1 362.434 0.686 10 5 FCBEMP C[N@@H+]1CCCC[C@H]1CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000075718679 488398843 /nfs/dbraw/zinc/39/88/43/488398843.db2.gz IMERQOZYECVXAX-RDJZCZTQSA-N 2 1 366.466 0.254 10 5 FCBEMP C[N@H+]1CCCC[C@H]1CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000075718679 488398844 /nfs/dbraw/zinc/39/88/44/488398844.db2.gz IMERQOZYECVXAX-RDJZCZTQSA-N 2 1 366.466 0.254 10 5 FCBEMP CNc1nccc(C(=O)N[C@@H](C)C[N@H+](C)CCC[NH+](C)C)c1[N+](=O)[O-] ZINC000597941892 492074105 /nfs/dbraw/zinc/07/41/05/492074105.db2.gz GKUQDVQDXASEIN-LBPRGKRZSA-N 2 1 352.439 1.033 10 5 FCBEMP CNc1nccc(C(=O)N[C@@H](C)C[N@@H+](C)CCC[NH+](C)C)c1[N+](=O)[O-] ZINC000597941892 492074106 /nfs/dbraw/zinc/07/41/06/492074106.db2.gz GKUQDVQDXASEIN-LBPRGKRZSA-N 2 1 352.439 1.033 10 5 FCBEMP O=[N+]([O-])c1cnn(C[C@@H](O)CN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CC[NH2+]CC2)c1 ZINC000923431337 1245719444 /nfs/dbraw/zinc/71/94/44/1245719444.db2.gz OWDJGEIGUVBGRS-UXLLHSPISA-N 2 1 364.450 0.053 10 5 FCBEMP O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+]2C[C@H]3CC[C@@H](C2)N3C2CC[NH2+]CC2)c1 ZINC000923431337 1245719452 /nfs/dbraw/zinc/71/94/52/1245719452.db2.gz OWDJGEIGUVBGRS-UXLLHSPISA-N 2 1 364.450 0.053 10 5 FCBEMP O=[N+]([O-])c1cnn(C[C@@H](O)C[N@@H+]2C[C@H]3CC[C@@H](C2)N3C2CC[NH2+]CC2)c1 ZINC000923431337 1245719453 /nfs/dbraw/zinc/71/94/53/1245719453.db2.gz OWDJGEIGUVBGRS-UXLLHSPISA-N 2 1 364.450 0.053 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000596364600 491984734 /nfs/dbraw/zinc/98/47/34/491984734.db2.gz PHRNMFAMCATQTM-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000596364600 491984735 /nfs/dbraw/zinc/98/47/35/491984735.db2.gz PHRNMFAMCATQTM-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP O=[N+]([O-])c1ccccc1OC[C@H](O)C[NH2+]C[C@H](O)C[NH+]1CCCCC1 ZINC000579952793 491710758 /nfs/dbraw/zinc/71/07/58/491710758.db2.gz PYTHAYYXZNOUOB-LSDHHAIUSA-N 2 1 353.419 0.771 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1cc([N+](=O)[O-])ccc1S(N)(=O)=O ZINC000596425864 491985038 /nfs/dbraw/zinc/98/50/38/491985038.db2.gz XPLQNVSSEZZXML-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1cc([N+](=O)[O-])ccc1S(N)(=O)=O ZINC000596425864 491985040 /nfs/dbraw/zinc/98/50/40/491985040.db2.gz XPLQNVSSEZZXML-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP O=C(NC[C@H]1C[N@H+]2CCN1CCC2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000619873564 492280645 /nfs/dbraw/zinc/28/06/45/492280645.db2.gz NPQTUONSQHIBFF-HNNXBMFYSA-N 2 1 370.413 0.900 10 5 FCBEMP COc1c[nH+]ccc1N1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000483225824 490296011 /nfs/dbraw/zinc/29/60/11/490296011.db2.gz HVLCXFAKVMCOMH-AWEZNQCLSA-N 2 1 362.390 0.378 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000596363612 491984752 /nfs/dbraw/zinc/98/47/52/491984752.db2.gz SVDULGVWHKXIQQ-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 ZINC000596363612 491984753 /nfs/dbraw/zinc/98/47/53/491984753.db2.gz SVDULGVWHKXIQQ-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1cccc(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000596425884 491985031 /nfs/dbraw/zinc/98/50/31/491985031.db2.gz YAGIARLNEPNTHA-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1cccc(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000596425884 491985033 /nfs/dbraw/zinc/98/50/33/491985033.db2.gz YAGIARLNEPNTHA-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP O=C1O[C@H]2C[NH2+]C[C@H]2N1[C@H]1CC[N@H+](CCOc2cccc([N+](=O)[O-])c2)C1 ZINC000866708798 1210003421 /nfs/dbraw/zinc/00/34/21/1210003421.db2.gz GXTSPYLZDJTDRP-IMJJTQAJSA-N 2 1 362.386 0.841 10 5 FCBEMP O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](CC3CC[NH2+]CC3)CC2)cc1 ZINC000261665997 488529918 /nfs/dbraw/zinc/52/99/18/488529918.db2.gz HEDYSJYWQLFBPD-UHFFFAOYSA-N 2 1 368.459 0.901 10 5 FCBEMP O=C(NC[C@@H]1C[N@H+]2CCN1CCC2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 ZINC000619873565 492280566 /nfs/dbraw/zinc/28/05/66/492280566.db2.gz NPQTUONSQHIBFF-OAHLLOKOSA-N 2 1 370.413 0.900 10 5 FCBEMP C[NH+]1CCC(NC(=O)C[N@@H+]2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC001615972178 1289767334 /nfs/dbraw/zinc/76/73/34/1289767334.db2.gz WXTYVPSNSXRXOO-AWEZNQCLSA-N 2 1 362.434 0.686 10 5 FCBEMP C[NH+]1CCC(NC(=O)C[N@H+]2CC[C@H](Nc3ccc([N+](=O)[O-])cn3)C2)CC1 ZINC001615972178 1289767340 /nfs/dbraw/zinc/76/73/40/1289767340.db2.gz WXTYVPSNSXRXOO-AWEZNQCLSA-N 2 1 362.434 0.686 10 5 FCBEMP O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[NH+](CC[C@H]3CC[NH2+]C3)CC2)cc1 ZINC000420325033 246543957 /nfs/dbraw/zinc/54/39/57/246543957.db2.gz VYPYGXNGMDEVTK-CQSZACIVSA-N 2 1 368.459 0.901 10 5 FCBEMP O=[N+]([O-])c1cnn(C[C@H](O)CN2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CC[NH2+]CC2)c1 ZINC000923431336 1245718862 /nfs/dbraw/zinc/71/88/62/1245718862.db2.gz OWDJGEIGUVBGRS-HLLBOEOZSA-N 2 1 364.450 0.053 10 5 FCBEMP O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+]2C[C@H]3CC[C@@H](C2)N3C2CC[NH2+]CC2)c1 ZINC000923431336 1245718871 /nfs/dbraw/zinc/71/88/71/1245718871.db2.gz OWDJGEIGUVBGRS-HLLBOEOZSA-N 2 1 364.450 0.053 10 5 FCBEMP O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2C[C@H]3CC[C@@H](C2)N3C2CC[NH2+]CC2)c1 ZINC000923431336 1245718878 /nfs/dbraw/zinc/71/88/78/1245718878.db2.gz OWDJGEIGUVBGRS-HLLBOEOZSA-N 2 1 364.450 0.053 10 5 FCBEMP C[N@@H+]1CCCC[C@H]1CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000247462609 488485533 /nfs/dbraw/zinc/48/55/33/488485533.db2.gz IMERQOZYECVXAX-DOTOQJQBSA-N 2 1 366.466 0.254 10 5 FCBEMP C[N@H+]1CCCC[C@H]1CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000247462609 488485536 /nfs/dbraw/zinc/48/55/36/488485536.db2.gz IMERQOZYECVXAX-DOTOQJQBSA-N 2 1 366.466 0.254 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1 ZINC000596362957 491984582 /nfs/dbraw/zinc/98/45/82/491984582.db2.gz GBBKOVYFHAKRON-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1 ZINC000596362957 491984585 /nfs/dbraw/zinc/98/45/85/491984585.db2.gz GBBKOVYFHAKRON-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000596361054 491984839 /nfs/dbraw/zinc/98/48/39/491984839.db2.gz OXZRYDRZVNMELO-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000596361054 491984840 /nfs/dbraw/zinc/98/48/40/491984840.db2.gz OXZRYDRZVNMELO-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[N@@H+](CCC(=O)Nc1cc([N+](=O)[O-])ccc1F)CC(=O)N1CC[NH2+]CC1 ZINC000843346770 1222871193 /nfs/dbraw/zinc/87/11/93/1222871193.db2.gz ODDWHMFCQQHPSA-UHFFFAOYSA-N 2 1 367.381 0.426 10 5 FCBEMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1nn(C)cc1[N+](=O)[O-] ZINC001143140351 849477122 /nfs/dbraw/zinc/47/71/22/849477122.db2.gz NTCIFTCIJYBVTH-ZDUSSCGKSA-N 2 1 352.439 0.816 10 5 FCBEMP COc1c[nH+]ccc1N1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000483225825 490295597 /nfs/dbraw/zinc/29/55/97/490295597.db2.gz HVLCXFAKVMCOMH-CQSZACIVSA-N 2 1 362.390 0.378 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1 ZINC000597943350 492074035 /nfs/dbraw/zinc/07/40/35/492074035.db2.gz YXFSHBIBHBCROL-ZDUSSCGKSA-N 2 1 354.455 0.915 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1 ZINC000597943350 492074036 /nfs/dbraw/zinc/07/40/36/492074036.db2.gz YXFSHBIBHBCROL-ZDUSSCGKSA-N 2 1 354.455 0.915 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1cccc(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000596360171 491984762 /nfs/dbraw/zinc/98/47/62/491984762.db2.gz ICKGEHUCGPZTMQ-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1cccc(S(N)(=O)=O)c1[N+](=O)[O-] ZINC000596360171 491984764 /nfs/dbraw/zinc/98/47/64/491984764.db2.gz ICKGEHUCGPZTMQ-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP COc1ccc(C[N@@H+]2CC[C@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)cc1[N+](=O)[O-] ZINC000866709208 1210002995 /nfs/dbraw/zinc/00/29/95/1210002995.db2.gz IYTUXABBZLXXCB-BJJXKVORSA-N 2 1 362.386 0.970 10 5 FCBEMP COc1ccc(C[N@H+]2CC[C@H](N3C(=O)O[C@H]4C[NH2+]C[C@H]43)C2)cc1[N+](=O)[O-] ZINC000866709208 1210002996 /nfs/dbraw/zinc/00/29/96/1210002996.db2.gz IYTUXABBZLXXCB-BJJXKVORSA-N 2 1 362.386 0.970 10 5 FCBEMP C[NH+]1CCN([C@@H]2CCCC[N@H+](CCn3cc([N+](=O)[O-])ccc3=O)C2)CC1 ZINC000182907901 209139580 /nfs/dbraw/zinc/13/95/80/209139580.db2.gz GDVSPBWTZPAFJR-MRXNPFEDSA-N 2 1 363.462 0.858 10 5 FCBEMP C[NH+]1CCN([C@@H]2CCCC[N@@H+](CCn3cc([N+](=O)[O-])ccc3=O)C2)CC1 ZINC000182907901 209139582 /nfs/dbraw/zinc/13/95/82/209139582.db2.gz GDVSPBWTZPAFJR-MRXNPFEDSA-N 2 1 363.462 0.858 10 5 FCBEMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Cn1cnc([N+](=O)[O-])n1 ZINC000101518445 488494907 /nfs/dbraw/zinc/49/49/07/488494907.db2.gz ZQBBZBPDKOQLNR-CYBMUJFWSA-N 2 1 353.427 0.061 10 5 FCBEMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)Nc1cc([N+](=O)[O-])ccc1S(N)(=O)=O ZINC000596359328 491984723 /nfs/dbraw/zinc/98/47/23/491984723.db2.gz ALUMWHQYQQTVPL-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)Nc1cc([N+](=O)[O-])ccc1S(N)(=O)=O ZINC000596359328 491984724 /nfs/dbraw/zinc/98/47/24/491984724.db2.gz ALUMWHQYQQTVPL-LBPRGKRZSA-N 2 1 373.479 0.926 10 5 FCBEMP C[NH+](C)CCC[N@H+](C)CCNc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1 ZINC000596425882 491985250 /nfs/dbraw/zinc/98/52/50/491985250.db2.gz XYLKOTNLERWWSK-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP C[NH+](C)CCC[N@@H+](C)CCNc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1 ZINC000596425882 491985251 /nfs/dbraw/zinc/98/52/51/491985251.db2.gz XYLKOTNLERWWSK-UHFFFAOYSA-N 2 1 359.452 0.538 10 5 FCBEMP COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CC[C@H](N2C(=O)O[C@H]3C[NH2+]C[C@H]32)C1 ZINC000866707322 1210001823 /nfs/dbraw/zinc/00/18/23/1210001823.db2.gz HYKZTGYXMGCTMR-LZWOXQAQSA-N 2 1 362.386 0.970 10 5 FCBEMP COc1ccc([N+](=O)[O-])cc1C[N@H+]1CC[C@H](N2C(=O)O[C@H]3C[NH2+]C[C@H]32)C1 ZINC000866707322 1210001826 /nfs/dbraw/zinc/00/18/26/1210001826.db2.gz HYKZTGYXMGCTMR-LZWOXQAQSA-N 2 1 362.386 0.970 10 5 FCBEMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Cn1c(C)ncc1[N+](=O)[O-] ZINC000931397825 1211753521 /nfs/dbraw/zinc/75/35/21/1211753521.db2.gz TURFDQAESOXLKP-HNNXBMFYSA-N 2 1 366.466 0.974 10 5 FCBEMP