smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OCC(=O)NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000007441910 201720771 /nfs/dbraw/zinc/72/07/71/201720771.db2.gz VJZXCXCNKTYCGX-UHFFFAOYSA-N 0 0 346.339 2.177 50 5 EEBARN COc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)c([N+](=O)[O-])c1 ZINC000008768405 201761749 /nfs/dbraw/zinc/76/17/49/201761749.db2.gz DDSMTSBWKJWQFC-OAHLLOKOSA-N 0 0 342.307 2.324 50 5 EEBARN O=[N+]([O-])c1c(NC[C@H](O)c2ccc([N+](=O)[O-])cc2)nc2ccccn21 ZINC000021673526 202068028 /nfs/dbraw/zinc/06/80/28/202068028.db2.gz DPWNUOYJDQULMJ-LBPRGKRZSA-N 0 0 343.299 2.296 50 5 EEBARN COc1ccccc1CCC(=O)NC[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000024151415 202113656 /nfs/dbraw/zinc/11/36/56/202113656.db2.gz SUAKHCLAGWEHHI-INIZCTEOSA-N 0 0 344.367 2.386 50 5 EEBARN COc1ccccc1CN(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000027348418 202154263 /nfs/dbraw/zinc/15/42/63/202154263.db2.gz CQHCSXSZPNHWMF-UHFFFAOYSA-N 0 0 329.356 2.334 50 5 EEBARN O=C(Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(-n2ccnc2)nc1 ZINC000033044843 202248005 /nfs/dbraw/zinc/24/80/05/202248005.db2.gz BFZSSIXTMLYISH-UHFFFAOYSA-N 0 0 337.339 2.034 50 5 EEBARN Cc1ccc2c(c1)[C@@](O)(CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N2 ZINC000000302842 201458069 /nfs/dbraw/zinc/45/80/69/201458069.db2.gz YCIGKCQBAZDIJQ-KRWDZBQOSA-N 0 0 326.308 2.316 50 5 EEBARN C[C@H]1CN(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000019309337 212013850 /nfs/dbraw/zinc/01/38/50/212013850.db2.gz IHHCLXQBYODERN-UWVGGRQHSA-N 0 0 327.768 2.296 50 5 EEBARN Cc1cc([N+](=O)[O-])c(S(=O)(=O)N(C)C[C@H]2CCCCO2)cc1C ZINC000126373128 205053474 /nfs/dbraw/zinc/05/34/74/205053474.db2.gz RXXOCRYHKRXKAY-CYBMUJFWSA-N 0 0 342.417 2.401 50 5 EEBARN C[C@H]1C[C@H](C)CN(c2cc(NCCCO)c([N+](=O)[O-])c3nonc32)C1 ZINC000004716633 135666148 /nfs/dbraw/zinc/66/61/48/135666148.db2.gz CATXQMXKCYAIEG-QWRGUYRKSA-N 0 0 349.391 2.408 50 5 EEBARN O=C1c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])[S@@](=O)N1c1ccccc1 ZINC000245235768 275030864 /nfs/dbraw/zinc/03/08/64/275030864.db2.gz NDEKPPFFSPXGCF-HSZRJFAPSA-N 0 0 333.281 2.186 50 5 EEBARN CC(C)n1cc2c(c1-c1cccc([N+](=O)[O-])c1)c(=O)n(C)c(=O)n2C ZINC000020443229 278129118 /nfs/dbraw/zinc/12/91/18/278129118.db2.gz ICLGRWXRAXTZOY-UHFFFAOYSA-N 0 0 342.355 2.195 50 5 EEBARN COc1ccc(OC)c2c1CN(c1ncccc1[N+](=O)[O-])C[C@H]2O ZINC000022357398 295185394 /nfs/dbraw/zinc/18/53/94/295185394.db2.gz WEDKXWHDSFCQHJ-GFCCVEGCSA-N 0 0 331.328 2.061 50 5 EEBARN CC(=O)NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O ZINC000000138751 462543715 /nfs/dbraw/zinc/54/37/15/462543715.db2.gz NTHPSDJLVXBITC-UHFFFAOYSA-N 0 0 341.279 2.034 50 5 EEBARN COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000002742938 462600471 /nfs/dbraw/zinc/60/04/71/462600471.db2.gz KUBSOOMZGHURCV-UHFFFAOYSA-N 0 0 348.267 2.013 50 5 EEBARN COc1ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc1[N+](=O)[O-] ZINC000003442127 462618925 /nfs/dbraw/zinc/61/89/25/462618925.db2.gz KBXQYLWKRBXAEV-UHFFFAOYSA-N 0 0 338.360 2.406 50 5 EEBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1c(O)nc2ccccc2c1O ZINC000004131194 462627376 /nfs/dbraw/zinc/62/73/76/462627376.db2.gz KPQRPTAHFRPOLO-UHFFFAOYSA-N 0 0 325.280 2.394 50 5 EEBARN O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccc(F)cc2)c1 ZINC000005344318 462656128 /nfs/dbraw/zinc/65/61/28/462656128.db2.gz NRPKLQVHNPJCFM-UHFFFAOYSA-N 0 0 340.332 2.091 50 5 EEBARN Nc1cccc2c1C(=O)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C2=O ZINC000006345667 462682924 /nfs/dbraw/zinc/68/29/24/462682924.db2.gz KHCJUBKWMCISOI-UHFFFAOYSA-N 0 0 345.698 2.267 50 5 EEBARN COc1cc(C(=O)N=c2[nH]c3ccccc3[nH]2)c([N+](=O)[O-])cc1OC ZINC000007734958 462748591 /nfs/dbraw/zinc/74/85/91/462748591.db2.gz RLUSGXFNACJBOR-UHFFFAOYSA-N 0 0 342.311 2.163 50 5 EEBARN CNS(=O)(=O)c1ccc(Nc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000007737570 462748801 /nfs/dbraw/zinc/74/88/01/462748801.db2.gz PPADCYXTKPAXCS-UHFFFAOYSA-N 0 0 325.321 2.386 50 5 EEBARN COc1ccc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cn1 ZINC000008077984 462765943 /nfs/dbraw/zinc/76/59/43/462765943.db2.gz TZVATMSCGPIRPC-DUXPYHPUSA-N 0 0 343.295 2.379 50 5 EEBARN CN(CCc1ccccn1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] ZINC000008148652 462769582 /nfs/dbraw/zinc/76/95/82/462769582.db2.gz CKDGLFOTGGCESY-UHFFFAOYSA-N 0 0 335.385 2.072 50 5 EEBARN COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(C)on2)cc1[N+](=O)[O-] ZINC000012812185 462869987 /nfs/dbraw/zinc/86/99/87/462869987.db2.gz JPTKMZREACVATK-SECBINFHSA-N 0 0 349.299 2.084 50 5 EEBARN CCCc1n[nH]cc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000119308303 462887846 /nfs/dbraw/zinc/88/78/46/462887846.db2.gz NZJXUCGDZJFONC-UHFFFAOYSA-N 0 0 343.387 2.233 50 5 EEBARN C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000015197051 462944653 /nfs/dbraw/zinc/94/46/53/462944653.db2.gz ROGBJXVOXQEPML-LLVKDONJSA-N 0 0 348.380 2.489 50 5 EEBARN CC(C)[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)N1CCOCC1 ZINC000025314479 463118274 /nfs/dbraw/zinc/11/82/74/463118274.db2.gz VOODZAIUURDLBO-OAHLLOKOSA-N 0 0 336.392 2.073 50 5 EEBARN Cc1ccnc(S[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)n1 ZINC000100116370 463371945 /nfs/dbraw/zinc/37/19/45/463371945.db2.gz SYMWGEWQLVETFV-LBPRGKRZSA-N 0 0 344.352 2.117 50 5 EEBARN Cc1c(Cl)cc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1[N+](=O)[O-] ZINC000007667638 201724909 /nfs/dbraw/zinc/72/49/09/201724909.db2.gz DGVFBTYEEBVILK-IUCAKERBSA-N 0 0 348.808 2.355 50 5 EEBARN CCOC(=O)[C@H]1CCCN(Cn2ncc3cc([N+](=O)[O-])ccc32)C1 ZINC000021321309 202064607 /nfs/dbraw/zinc/06/46/07/202064607.db2.gz CXXUYPNHKVCDTN-LBPRGKRZSA-N 0 0 332.360 2.177 50 5 EEBARN O=C1CCc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2N1 ZINC000022413796 202084773 /nfs/dbraw/zinc/08/47/73/202084773.db2.gz MECQQPWYBGOLKO-UHFFFAOYSA-N 0 0 348.336 2.247 50 5 EEBARN CCOC(=O)c1ccc(S(=O)(=O)Cc2ccc([N+](=O)[O-])o2)cc1 ZINC000006350498 201679284 /nfs/dbraw/zinc/67/92/84/201679284.db2.gz REJSZHHPUBTLGK-UHFFFAOYSA-N 0 0 339.325 2.338 50 5 EEBARN C[C@H]1CN(c2nc(N)c([N+](=O)[O-])c(Nc3ccccc3)n2)C[C@H](C)O1 ZINC000006399279 135674478 /nfs/dbraw/zinc/67/44/78/135674478.db2.gz VZTBNETXGQYCSG-QWRGUYRKSA-N 0 0 344.375 2.324 50 5 EEBARN CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004872637 278394264 /nfs/dbraw/zinc/39/42/64/278394264.db2.gz VUCQBYFAJRXTHE-DYVFJYSZSA-N 0 0 348.355 2.424 50 5 EEBARN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCN1CCCCC1 ZINC000002512879 462595640 /nfs/dbraw/zinc/59/56/40/462595640.db2.gz RJHDYDGBPVGJHA-UHFFFAOYSA-N 0 0 347.824 2.012 50 5 EEBARN O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000000065843 462540816 /nfs/dbraw/zinc/54/08/16/462540816.db2.gz WTCFRDAVJMSIRF-CQSZACIVSA-N 0 0 326.312 2.356 50 5 EEBARN O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1cccc([N+](=O)[O-])c1 ZINC000000065841 462540917 /nfs/dbraw/zinc/54/09/17/462540917.db2.gz WTCFRDAVJMSIRF-AWEZNQCLSA-N 0 0 326.312 2.356 50 5 EEBARN O=C(OCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C1CCCCC1 ZINC000000179071 462545190 /nfs/dbraw/zinc/54/51/90/462545190.db2.gz NZIMXTOTXKYDCR-UHFFFAOYSA-N 0 0 346.339 2.314 50 5 EEBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)NCc1ccc(F)cc1 ZINC000003314398 462615630 /nfs/dbraw/zinc/61/56/30/462615630.db2.gz JSXNTEULPHMUOV-UHFFFAOYSA-N 0 0 332.287 2.207 50 5 EEBARN COc1cc(NC(=O)c2noc(C)c2[N+](=O)[O-])cc(OC)c1OC ZINC000004937344 462641609 /nfs/dbraw/zinc/64/16/09/462641609.db2.gz UAJGKYRAZFYXSS-UHFFFAOYSA-N 0 0 337.288 2.169 50 5 EEBARN COc1cc([N+](=O)[O-])ccc1NC(=S)N1C[C@@H](C)O[C@H](C)C1 ZINC000005041521 462643483 /nfs/dbraw/zinc/64/34/83/462643483.db2.gz MYEHNMMOVPEOJM-NXEZZACHSA-N 0 0 325.390 2.409 50 5 EEBARN CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1cccnc1[N+](=O)[O-] ZINC000005970830 462673344 /nfs/dbraw/zinc/67/33/44/462673344.db2.gz FBJHPJXSALBACS-UHFFFAOYSA-N 0 0 347.327 2.373 50 5 EEBARN C[C@@H](OC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C(=O)NC1CC1 ZINC000006038891 462675429 /nfs/dbraw/zinc/67/54/29/462675429.db2.gz RHAPFJMMAQQYHM-LLVKDONJSA-N 0 0 347.371 2.019 50 5 EEBARN Nc1nc(NC[C@H]2CCCO2)nc(Nc2ccccc2)c1[N+](=O)[O-] ZINC000006402931 462685430 /nfs/dbraw/zinc/68/54/30/462685430.db2.gz YWOJYMZTFUOTST-LLVKDONJSA-N 0 0 330.348 2.302 50 5 EEBARN COc1n[nH]c(C(=O)Nc2ccc(Br)cc2)c1[N+](=O)[O-] ZINC000006412846 462686024 /nfs/dbraw/zinc/68/60/24/462686024.db2.gz QSIZYYFIAOWZDB-UHFFFAOYSA-N 0 0 341.121 2.341 50 5 EEBARN C[C@@H]1CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])C[C@@H](C)O1 ZINC000009350440 462802427 /nfs/dbraw/zinc/80/24/27/462802427.db2.gz NYVHTOTZXQCAKN-GHMZBOCLSA-N 0 0 344.375 2.324 50 5 EEBARN CCOC(=O)c1cc(C(=O)OCC(=O)c2ccc[nH]2)cc([N+](=O)[O-])c1 ZINC000009949426 462809185 /nfs/dbraw/zinc/80/91/85/462809185.db2.gz KYTAICISHDFVFO-UHFFFAOYSA-N 0 0 346.295 2.139 50 5 EEBARN O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccc2c(c1)OCCO2 ZINC000012977344 462879564 /nfs/dbraw/zinc/87/95/64/462879564.db2.gz MGUQQCHPFDVHCM-UHFFFAOYSA-N 0 0 328.324 2.225 50 5 EEBARN Cc1cc([C@H]2CCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])on1 ZINC000015866754 462965879 /nfs/dbraw/zinc/96/58/79/462965879.db2.gz YQKFKUHAUNFTAD-LLVKDONJSA-N 0 0 337.357 2.417 50 5 EEBARN O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CNc1cccc([N+](=O)[O-])c1 ZINC000100590815 463374124 /nfs/dbraw/zinc/37/41/24/463374124.db2.gz JQXAVCCXLFHOSU-STQMWFEESA-N 0 0 335.747 2.482 50 5 EEBARN CC(=O)N1N=C(c2ccc(N)cc2)O[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020945964 202059198 /nfs/dbraw/zinc/05/91/98/202059198.db2.gz SWBGMHFKIREJGE-MRXNPFEDSA-N 0 0 326.312 2.416 50 5 EEBARN COC(=O)[C@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccccc1 ZINC000023222147 202100037 /nfs/dbraw/zinc/10/00/37/202100037.db2.gz LHPMKYIPIHHRRP-CQSZACIVSA-N 0 0 330.296 2.248 50 5 EEBARN CNC(=O)c1ccc(C)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1 ZINC000024924004 202122922 /nfs/dbraw/zinc/12/29/22/202122922.db2.gz CKNHDFWJGABBTM-UHFFFAOYSA-N 0 0 327.340 2.444 50 5 EEBARN O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(Cn2cncn2)cc1 ZINC000030649662 202197314 /nfs/dbraw/zinc/19/73/14/202197314.db2.gz RTCKJAXRYIFRFP-UHFFFAOYSA-N 0 0 337.339 2.416 50 5 EEBARN O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1nc2ccc(F)cc2s1 ZINC000031671984 202208041 /nfs/dbraw/zinc/20/80/41/202208041.db2.gz PJFOHJMPUMPVLW-UHFFFAOYSA-N 0 0 348.315 2.144 50 5 EEBARN COC(=O)c1ccccc1NC(=O)COc1ccccc1[N+](=O)[O-] ZINC000000115675 206208087 /nfs/dbraw/zinc/20/80/87/206208087.db2.gz IHUDHHYDTDVMPJ-UHFFFAOYSA-N 0 0 330.296 2.399 50 5 EEBARN COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=O)C2 ZINC000000296304 462554042 /nfs/dbraw/zinc/55/40/42/462554042.db2.gz FGIVLKMHBKJUGX-KRWDZBQOSA-N 0 0 328.324 2.374 50 5 EEBARN O=[N+]([O-])c1cccc(NC(=S)NCCn2cc(Cl)cn2)c1 ZINC000000609747 462572149 /nfs/dbraw/zinc/57/21/49/462572149.db2.gz DVTWKLKKNFZEKZ-UHFFFAOYSA-N 0 0 325.781 2.431 50 5 EEBARN CCN(CC(=O)NC(C)C)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000003446052 462618038 /nfs/dbraw/zinc/61/80/38/462618038.db2.gz YRZMTIGFJDESTF-UHFFFAOYSA-N 0 0 327.768 2.235 50 5 EEBARN NC(=O)COC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 ZINC000003502094 462620955 /nfs/dbraw/zinc/62/09/55/462620955.db2.gz LPZLDLLXIMHYOP-UHFFFAOYSA-N 0 0 332.337 2.388 50 5 EEBARN O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1CCCO ZINC000004350448 462631476 /nfs/dbraw/zinc/63/14/76/462631476.db2.gz PPWMMWQBJRDQFH-SOFGYWHQSA-N 0 0 341.323 2.451 50 5 EEBARN Cc1cc(C)nc(SCC(=O)Nc2ncc([N+](=O)[O-])s2)n1 ZINC000004535316 462633879 /nfs/dbraw/zinc/63/38/79/462633879.db2.gz LCRBXYLVNUCIFC-UHFFFAOYSA-N 0 0 325.375 2.189 50 5 EEBARN O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1 ZINC000005017144 462643646 /nfs/dbraw/zinc/64/36/46/462643646.db2.gz SOSROGHMSDAWKN-UHFFFAOYSA-N 0 0 342.355 2.041 50 5 EEBARN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1ccc(F)cc1 ZINC000007942546 462758529 /nfs/dbraw/zinc/75/85/29/462758529.db2.gz YDFILKKOEJWWRX-UHFFFAOYSA-N 0 0 345.286 2.098 50 5 EEBARN O=C(CSc1ncnc2[nH]cnc21)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000008018775 462762646 /nfs/dbraw/zinc/76/26/46/462762646.db2.gz NOFVYZKRMWXXIU-UHFFFAOYSA-N 0 0 348.319 2.131 50 5 EEBARN Cc1ccc(NC(=O)[C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)nc1 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CCOCCOC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-] ZINC000017072352 462994469 /nfs/dbraw/zinc/99/44/69/462994469.db2.gz DFIXNPMJDGXDQG-ZDUSSCGKSA-N 0 0 348.355 2.052 50 5 EEBARN O=C(NCCCN1CCOCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017071619 462994485 /nfs/dbraw/zinc/99/44/85/462994485.db2.gz DDKJDIHFOMIBJQ-UHFFFAOYSA-N 0 0 342.783 2.092 50 5 EEBARN O=[N+]([O-])c1ccc(NCC2CC2)c(S(=O)(=O)N2CCCC2)c1 ZINC000024202995 463081069 /nfs/dbraw/zinc/08/10/69/463081069.db2.gz AARBBNCZVUCWBL-UHFFFAOYSA-N 0 0 325.390 2.201 50 5 EEBARN NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1ccccc13 ZINC000524732214 467639677 /nfs/dbraw/zinc/63/96/77/467639677.db2.gz LQWQKBOTWHPSDG-UHFFFAOYSA-N 0 0 343.342 2.456 50 5 biogenic EEBARN COc1c(Br)cc([N+](=O)[O-])cc1S(=O)(=O)C(F)F ZINC000604221774 469465239 /nfs/dbraw/zinc/46/52/39/469465239.db2.gz WZSAOOJPDXEWQD-UHFFFAOYSA-N 0 0 346.105 2.362 50 5 EEBARN O=[N+]([O-])c1cccnc1-n1nc(Br)nc1Br ZINC000001405627 518203119 /nfs/dbraw/zinc/20/31/19/518203119.db2.gz 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ZINC000007653984 210825699 /nfs/dbraw/zinc/82/56/99/210825699.db2.gz SXOOFBDMSJQPSD-UHFFFAOYSA-N 0 0 326.268 2.261 50 5 EEBARN Cc1nonc1C(=O)N[C@@H](C)CNc1ccc([N+](=O)[O-])cc1Cl ZINC000005378448 210453325 /nfs/dbraw/zinc/45/33/25/210453325.db2.gz LRNPLMPBVCBISB-ZETCQYMHSA-N 0 0 339.739 2.170 50 5 EEBARN COc1cc(C=O)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004892607 210315277 /nfs/dbraw/zinc/31/52/77/210315277.db2.gz SELOVHZBRNGRRF-UHFFFAOYSA-N 0 0 330.296 2.433 50 5 EEBARN O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)NCc1cccnc1 ZINC000004090974 258050835 /nfs/dbraw/zinc/05/08/35/258050835.db2.gz LJJGAEUXVAAVSI-VOTSOKGWSA-N 0 0 342.380 2.194 50 5 EEBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)Cn1c(=O)cnc2ccccc21 ZINC000007783342 258053391 /nfs/dbraw/zinc/05/33/91/258053391.db2.gz OADFKFGCNYVNAE-UHFFFAOYSA-N 0 0 338.323 2.252 50 5 EEBARN C[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 ZINC000005017566 279178635 /nfs/dbraw/zinc/17/86/35/279178635.db2.gz PPMVVZMNIQGGOV-BLTAXRJOSA-N 0 0 334.715 2.081 50 5 EEBARN O=C(OCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C1CCCCC1 ZINC000000179070 462545182 /nfs/dbraw/zinc/54/51/82/462545182.db2.gz OXTCFJRQJGBMII-UHFFFAOYSA-N 0 0 346.339 2.314 50 5 EEBARN CC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@](O)(c2cccnc2)C1 ZINC000000355011 462555847 /nfs/dbraw/zinc/55/58/47/462555847.db2.gz BRHYLBMDJBXTER-MRXNPFEDSA-N 0 0 326.312 2.057 50 5 EEBARN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1 ZINC000000457335 462564818 /nfs/dbraw/zinc/56/48/18/462564818.db2.gz GBBDHRYWPDHSTO-LBPRGKRZSA-N 0 0 336.344 2.019 50 5 EEBARN Cc1cn2c(nc3ccccc3c2=O)nc1Nc1ccccc1C(N)=O ZINC000000525911 462568784 /nfs/dbraw/zinc/56/87/84/462568784.db2.gz GMTPVIQCBZBALQ-UHFFFAOYSA-N 0 0 345.362 2.394 50 5 biogenic EEBARN O=C(Cc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002659860 462599906 /nfs/dbraw/zinc/59/99/06/462599906.db2.gz JRHVOJLMUPTRBU-UHFFFAOYSA-N 0 0 344.279 2.472 50 5 EEBARN COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)n2cc([N+](=O)[O-])cn2)c1 ZINC000002752076 462600493 /nfs/dbraw/zinc/60/04/93/462600493.db2.gz VMQOEJROHHTBSW-QWRGUYRKSA-N 0 0 348.359 2.247 50 5 EEBARN C[C@@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003361355 462617151 /nfs/dbraw/zinc/61/71/51/462617151.db2.gz JJVMUUQMROHTDQ-SNVBAGLBSA-N 0 0 330.296 2.484 50 5 EEBARN C[C@H](OC(=O)c1ccc(O)cc1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000003361353 462617625 /nfs/dbraw/zinc/61/76/25/462617625.db2.gz JJVMUUQMROHTDQ-JTQLQIEISA-N 0 0 330.296 2.484 50 5 EEBARN COC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1 ZINC000004054076 462626221 /nfs/dbraw/zinc/62/62/21/462626221.db2.gz VLDAWEZMAKPDLA-UHFFFAOYSA-N 0 0 342.355 2.103 50 5 EEBARN Cc1csc(NC(=O)CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1 ZINC000012614287 462860629 /nfs/dbraw/zinc/86/06/29/462860629.db2.gz JAKNYPHYCCTLKL-UHFFFAOYSA-N 0 0 334.357 2.037 50 5 EEBARN C[C@H](Oc1cc(F)ccc1[N+](=O)[O-])C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000013129795 462885544 /nfs/dbraw/zinc/88/55/44/462885544.db2.gz 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/nfs/dbraw/zinc/05/52/47/210055247.db2.gz VSQJLEICMJRLEP-UHFFFAOYSA-N 0 0 334.357 2.118 50 5 EEBARN O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)N1CCCCC1 ZINC000003256690 209991257 /nfs/dbraw/zinc/99/12/57/209991257.db2.gz ZOGIELFBCKDLMQ-UHFFFAOYSA-N 0 0 326.736 2.418 50 5 EEBARN COCc1ccccc1CNC(=O)COc1ccccc1[N+](=O)[O-] ZINC000025303826 212471882 /nfs/dbraw/zinc/47/18/82/212471882.db2.gz WTAGSUOENOKJRO-UHFFFAOYSA-N 0 0 330.340 2.436 50 5 EEBARN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O ZINC000004695276 284261291 /nfs/dbraw/zinc/26/12/91/284261291.db2.gz MJERFAMWDPIJMO-LBTPYSACSA-N 0 0 336.325 2.193 50 5 EEBARN Cn1cnnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000005118681 210393673 /nfs/dbraw/zinc/39/36/73/210393673.db2.gz XOHREOVDLIGBTE-UHFFFAOYSA-N 0 0 327.753 2.108 50 5 EEBARN O=[N+]([O-])c1nn(-c2cccc(Cl)c2)[n+]([O-])c1NCc1cccnc1 ZINC000004822949 210287720 /nfs/dbraw/zinc/28/77/20/210287720.db2.gz NOOHPEOGXXTCSV-UHFFFAOYSA-N 0 0 346.734 2.074 50 5 EEBARN Cc1ccc(S(=O)(=O)Nc2ccccc2[C@H](O)C[N+](=O)[O-])cc1 ZINC000000174249 292185366 /nfs/dbraw/zinc/18/53/66/292185366.db2.gz HPFCFCOLWSBUBE-OAHLLOKOSA-N 0 0 336.369 2.106 50 5 EEBARN C[C@@H](CNC(=O)Nc1ccccc1[N+](=O)[O-])N1C[C@@H](C)O[C@@H](C)C1 ZINC000031663939 274223228 /nfs/dbraw/zinc/22/32/28/274223228.db2.gz NVGSDNDUWPYNOS-RWMBFGLXSA-N 0 0 336.392 2.214 50 5 EEBARN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1 ZINC000000193764 462546971 /nfs/dbraw/zinc/54/69/71/462546971.db2.gz WPWCZDIAJOUDBH-ZDUSSCGKSA-N 0 0 335.385 2.339 50 5 EEBARN COc1ccccc1NCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000003147700 462611784 /nfs/dbraw/zinc/61/17/84/462611784.db2.gz MKSUYHUMEGHJDF-UHFFFAOYSA-N 0 0 327.296 2.269 50 5 EEBARN C[C@@H]1CCCN(c2cc(NCCCO)c([N+](=O)[O-])c3nonc32)C1 ZINC000004564863 462634159 /nfs/dbraw/zinc/63/41/59/462634159.db2.gz RPDQIKPYCUNTDP-SNVBAGLBSA-N 0 0 335.364 2.162 50 5 EEBARN CNc1cc(N2CCN(C(=O)c3ccco3)CC2)ccc1[N+](=O)[O-] ZINC000004688282 462635662 /nfs/dbraw/zinc/63/56/62/462635662.db2.gz IUAFTAXFPLFVRQ-UHFFFAOYSA-N 0 0 330.344 2.192 50 5 EEBARN C[NH+]1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1 ZINC000004842867 462638818 /nfs/dbraw/zinc/63/88/18/462638818.db2.gz ZURCFIJRQHMFCW-UHFFFAOYSA-N 0 0 330.344 2.192 50 5 EEBARN O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)N1CC[C@@H]2CCCC[C@@H]2C1 ZINC000008159399 462770339 /nfs/dbraw/zinc/77/03/39/462770339.db2.gz UZSYXGRHILYDLH-DZGCQCFKSA-N 0 0 345.399 2.363 50 5 EEBARN CN(Cc1ccc(OC(F)F)cc1)C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000012762947 462866908 /nfs/dbraw/zinc/86/69/08/462866908.db2.gz IDWSFRABBUTLBA-UHFFFAOYSA-N 0 0 340.286 2.051 50 5 EEBARN Cc1cc(NC(=O)[C@@H](C)OC(=O)c2c(C)cccc2[N+](=O)[O-])no1 ZINC000014142138 462913547 /nfs/dbraw/zinc/91/35/47/462913547.db2.gz YYUIHRRWPODDMR-SNVBAGLBSA-N 0 0 333.300 2.384 50 5 EEBARN Cc1c(C(=O)N2CCC(C)CC2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000024262065 463081455 /nfs/dbraw/zinc/08/14/55/463081455.db2.gz GBNTWPXJDWUYAX-UHFFFAOYSA-N 0 0 329.360 2.356 50 5 EEBARN CN1C(=O)c2ccc(C(=O)OCc3ccccc3[N+](=O)[O-])cc2C1=O ZINC000025128406 463111039 /nfs/dbraw/zinc/11/10/39/463111039.db2.gz ZEEPTKOAJKHCGB-UHFFFAOYSA-N 0 0 340.291 2.178 50 5 EEBARN CCCCN1C(=O)C(=Cc2ccc(OC)c([N+](=O)[O-])c2)NC1=S ZINC000100999633 463376064 /nfs/dbraw/zinc/37/60/64/463376064.db2.gz RGFBNLHZGFXXSG-FLIBITNWSA-N 0 0 335.385 2.461 50 5 EEBARN CC(C)OC[C@H]1C[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O1 ZINC000004132658 210127251 /nfs/dbraw/zinc/12/72/51/210127251.db2.gz YMYGJWMPPJSIFG-SMDDNHRTSA-N 0 0 336.344 2.280 50 5 EEBARN O=[N+]([O-])c1cccc(OCCN2CCN(Cc3ccccn3)CC2)c1 ZINC000036396314 213097470 /nfs/dbraw/zinc/09/74/70/213097470.db2.gz HYORPPZBUCVRAI-UHFFFAOYSA-N 0 0 342.399 2.186 50 5 EEBARN CC(=O)Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000241272 209500885 /nfs/dbraw/zinc/50/08/85/209500885.db2.gz XENPBKONCCVRIF-UHFFFAOYSA-N 0 0 326.264 2.321 50 5 EEBARN COC(=O)C(C)(C)NC(=O)c1ccc(Br)c([N+](=O)[O-])c1 ZINC000023176496 212358653 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