smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865738808 YEWNNDYEHOKQIY-OAHLLOKOSA-N 471.470 -0.082 5 10 JBBE O=[N+]([O-])c1cccc(N=c2[nH]c(N3CCN(c4ncccn4)CC3)nc(=NCCOCCO)[nH]2)c1 1871519967 AJCVCJKSAARCBZ-UHFFFAOYSA-N 482.505 -0.095 5 10 JBBE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865728677 BNIBQHVIOTZRHH-ZDUSSCGKSA-N 461.431 -0.767 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865733877 YPGNNGLUSCXVNN-CQSZACIVSA-N 457.443 -0.330 5 10 JBBE O=C(N[C@H](CO)C(=O)NCC[C@H](O)CN1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867789541 QAMCPAVVJJOLLZ-RBUKOAKNSA-N 493.561 -0.125 5 10 JBBE O=C(O)CN(C(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@H]1CS(=O)(=O)C[C@H]1O 1866341299 HSEBICLLIMJCLQ-LSDHHAIUSA-N 497.482 -0.178 5 10 JBBE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCCn3ccnc3)[nH]2)cc1[N+](=O)[O-] 1871708548 QONASUQJWPJNGV-UHFFFAOYSA-N 473.494 -0.135 5 10 JBBE CC(C)(C)n1nc(N(CCO)CCO)nc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1869955057 XQXSUSIOZCZLCT-UHFFFAOYSA-N 475.462 -0.033 5 10 JBBE CC(=O)N1CCN(c2ccc(C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)cc2[N+](=O)[O-])CC1 496945211 SIUYVNFXGHVRHH-UHFFFAOYSA-N 488.545 -0.120 5 10 JBBE O=C(N[C@@H](CO)C(=O)NCCC1OCCCO1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867788609 IIOYDYYRBFGQMN-HNNXBMFYSA-N 452.464 -0.209 5 10 JBBE NC(=O)CC[C@H](NC(=O)[C@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O 224853337 YPGZFLBTPSTOOB-WCQYABFASA-N 466.407 -0.577 5 10 JBBE Cc1c(N=c2[nH]c(=N[C@@H]3CCS(=O)(=O)C3)[nH]c(=N[C@@H]3CCS(=O)(=O)C3)[nH]2)cccc1[N+](=O)[O-] 1871468160 AKQUCDPKAYOWEB-CHWSQXEVSA-N 497.559 -0.704 5 10 JBBE COc1ccc(C(=O)Nc2nc(N3CC(O)C3)nn2[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 1870003661 PFNLYXJAAZQBSI-NSHDSACASA-N 452.449 -0.012 5 10 JBBE NC(=O)C[C@H](NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2330636309 UDRVIJHEHYXGJV-SFHVURJKSA-N 489.510 -0.026 5 10 JBBE CC(=O)N(CCN)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865736287 AQKBEESMUKDQSP-CYBMUJFWSA-N 492.876 -0.326 5 10 JBBE CC(=O)NCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871645631 QMIIOROCRXEEOU-UHFFFAOYSA-N 459.511 -0.662 5 10 JBBE N[C@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O 3870213 FXEUKVKGTKDDIQ-NXEZZACHSA-N 473.420 -0.527 5 10 JBBE biogenic CN(C)CCNC(=O)CN1CCN(C(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 1873788718 UTKQQHSPTPPPQH-UHFFFAOYSA-N 460.491 -0.597 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865739728 VDXLAHZMZHKZPA-ZIAGYGMSSA-N 457.443 -0.330 5 10 JBBE O=C(Nc1nc(N2CC(O)C2)nn1[C@@H]1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1870003250 GMKQMCQUGQWFBU-SNVBAGLBSA-N 467.420 -0.113 5 10 JBBE O=C(COc1cn(CCCO)c(CN(CCO)CCO)cc1=O)Nc1cccc([N+](=O)[O-])c1 1870398206 MHSGVDOJOOJHAO-UHFFFAOYSA-N 464.475 -0.057 5 10 JBBE C[C@@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865727141 SMKOLIYWMFGDOK-PRHODGIISA-N 465.850 -0.163 5 10 JBBE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865732370 KXQXZYZIMLJDJD-AWEZNQCLSA-N 473.442 -0.292 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865733828 YDRAEGMPDACSAS-AWEZNQCLSA-N 457.443 -0.330 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NCCNC(C)=O)[nH]2)cc1[N+](=O)[O-] 1871708583 RULQJHVULXNWHD-UHFFFAOYSA-N 473.494 -0.375 5 10 JBBE COCCN(CCOC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc([N+](=O)[O-])c1 1865731507 RVZLRXVRFPYWCS-OAHLLOKOSA-N 489.485 -0.192 5 10 JBBE COc1nc(CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)nc(N2CCOCC2)n1 1891121704 QTJAMXDBNSNFHK-UHFFFAOYSA-N 457.403 -0.463 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)N1CC(O)C1)=C(N)O2 1865725928 QLSZEFQZPMEWLE-GFCCVEGCSA-N 463.834 -0.457 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCCN1CCCC1=O)=C(N)O2 1865728640 APKKNGILEXJMPU-INIZCTEOSA-N 498.496 -0.185 5 10 JBBE O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1 1869959696 ZZECEQVMDOYPDK-AWEZNQCLSA-N 468.492 -0.482 5 10 JBBE NC(=O)C[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861034035 RAWQAOXYKOQQQZ-MRXNPFEDSA-N 463.472 -0.425 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCc1cnc[nH]1)=C(N)O2 1865724345 LQXFPWFTYODYRN-CQSZACIVSA-N 467.442 -0.231 5 10 JBBE COc1cc(C(=O)N[C@H](CO)C(=O)NCCc2nn3c(C)nnc3s2)c([N+](=O)[O-])cc1OC 1867806962 PMEUBPFTUATHHM-LLVKDONJSA-N 479.475 -0.131 5 10 JBBE CN(C)c1ccc(C(=O)NCC(=O)N2CCN(C(=O)CCN3CCOCC3)CC2)cc1[N+](=O)[O-] 1869752047 RCSNBQYYFHPKLQ-UHFFFAOYSA-N 476.534 -0.216 5 10 JBBE CCN(CC)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722989 FJJGLSPJRGTXDF-OAHLLOKOSA-N 488.501 -0.150 5 10 JBBE Cc1cc(C(=O)N[C@@H](CO)C(=O)NC[C@@H](O)CN(C)S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-] 1867873380 IHGUBAOHQSDWLO-AEFFLSMTSA-N 494.526 -0.208 5 10 JBBE COc1ccc(N2C[C@@H](C(=O)N3CCN(CC(=O)NCCN(C)C)CC3)CC2=O)cc1[N+](=O)[O-] 1873016625 UWZHYCCJZLGKQK-INIZCTEOSA-N 476.534 -0.222 5 10 JBBE CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@@H](C)C1 1652690068 XKGRAHBTLDRJAJ-HNNXBMFYSA-N 453.521 -0.020 5 10 JBBE O=C(N[C@H](CO)C(=O)NCCC[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867790870 BGYNHFQYPBULHH-DOTOQJQBSA-N 498.558 -0.147 5 10 JBBE Cc1nnc2sc(CCNC(=O)[C@H](CO)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn12 1867833271 KUINHWWRLGZRJQ-LBPRGKRZSA-N 464.420 -0.240 5 10 JBBE CN(C[C@H](O)CNC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)S(=O)(=O)c1ccccc1 1868050263 JVLFDEGCDLANAL-CQSZACIVSA-N 476.467 -0.011 5 10 JBBE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865732352 KIFCOLQCHZXLBU-AWEZNQCLSA-N 489.441 -0.586 5 10 JBBE CC(=O)N1CCN(c2nc(=NC(=O)c3ccc([N+](=O)[O-])cc3)n([C@H]3CCS(=O)(=O)C3)[nH]2)CC1 1869946449 IRNBFMSLTPRFSH-INIZCTEOSA-N 477.503 -0.111 5 10 JBBE NC(=O)C[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861034034 RAWQAOXYKOQQQZ-INIZCTEOSA-N 463.472 -0.425 5 10 JBBE NC(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861038425 YOTYJUGHHWLHEM-MRXNPFEDSA-N 463.472 -0.078 5 10 JBBE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4 38803626 MSBCRZZTWJVLJV-CGWYSGAGSA-N 490.373 -0.594 5 10 JBBE CC(=O)N1CCN(c2nc(=NC(=O)c3ccc([N+](=O)[O-])cc3)n([C@@H]3CCS(=O)(=O)C3)[nH]2)CC1 1869946450 IRNBFMSLTPRFSH-MRXNPFEDSA-N 477.503 -0.111 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCN1CCOCC1)=C(N)O2 1865723824 VKSKRAQORHVVNV-HNNXBMFYSA-N 486.485 -0.865 5 10 JBBE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNS(=O)(=O)c1cccc2nonc12 1873694925 UDMRNPQAYLPCLJ-UHFFFAOYSA-N 474.411 -0.178 5 10 JBBE CC(=O)NCCCCNC(=O)[C@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867792374 KFZJBXZIWDDQRO-INIZCTEOSA-N 451.480 -0.445 5 10 JBBE CN(C[C@@H](O)CNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)S(=O)(=O)c1ccccc1 1868046960 QAHIOPUYCXWILM-ZDUSSCGKSA-N 476.467 -0.011 5 10 JBBE O=C(Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1869959246 QYWJREPBOZHCBR-LBPRGKRZSA-N 499.462 -0.503 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NCCN1CCOCC1)=C(N)O2 1865723210 KTUUONZHOWQDJE-HNNXBMFYSA-N 486.485 -0.865 5 10 JBBE CC(=O)OC[C@@H]1O[C@H](n2c([N+](=O)[O-])nc3c(O)nc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O 888085806 QLINZTUHUNRZIM-CBRVECNMSA-N 454.352 -0.654 5 10 JBBE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865718009 FNBROARSRWYAQF-CQSZACIVSA-N 458.475 -0.245 5 10 JBBE NC(=O)C[C@@H](NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 2330636172 NJZQLAUVCQOXNJ-QGZVFWFLSA-N 475.483 -0.068 5 10 JBBE Cc1nc(CCNC(=O)[C@H](CO)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cn1C 1867789288 PMJPPQYIHGMWLM-KRWDZBQOSA-N 460.491 -0.077 5 10 JBBE Cc1c([N+](=O)[O-])cc(S(=O)(=O)NCCn2nc(-n3cncn3)ccc2=O)cc1[N+](=O)[O-] 238846823 IMZLWVDRXADCJI-UHFFFAOYSA-N 450.393 -0.073 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NC[C@@H]1CCCO1)=C(N)O2 1865716720 HWMDRZCPVIVIKU-UONOGXRCSA-N 457.443 -0.018 5 10 JBBE CN1CCN(C(=O)CN2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)CC1 1873789827 APIHEWGVYDXUJX-UHFFFAOYSA-N 460.535 -0.037 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)NCCCO)=C(N)O2 1865720796 WWXCWKNIMVQOFK-GFCCVEGCSA-N 465.850 -0.161 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865732853 RQGDHDGLTZQGMW-CQSZACIVSA-N 473.442 -0.624 5 10 JBBE COc1ccc(N=c2[nH]c(N3CC(O)C3)nc(=NCCCN3CCCC3=O)[nH]2)cc1[N+](=O)[O-] 1871706167 RLWKRLCHUXJVBN-UHFFFAOYSA-N 458.479 -0.019 5 10 JBBE COc1cc(O)c2c(=O)c3cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)ccc3oc2c1OC 247815353 AVZPRERNBNKYMD-NDMKSSLKSA-N 450.396 -0.152 5 10 JBBE biogenic Cc1c(C(=O)N[C@@H](CC(N)=O)C(=O)NCc2ccc(S(N)(=O)=O)cc2)cccc1[N+](=O)[O-] 1861011164 RVGRCCHSJAUMPC-HNNXBMFYSA-N 463.472 -0.159 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCCN1CCCC1=O)=C(N)O2 1865728641 APKKNGILEXJMPU-MRXNPFEDSA-N 498.496 -0.185 5 10 JBBE Cc1c(N=c2[nH]c(=N[C@H]3CCS(=O)(=O)C3)[nH]c(=N[C@H]3CCS(=O)(=O)C3)[nH]2)cccc1[N+](=O)[O-] 1871468161 AKQUCDPKAYOWEB-STQMWFEESA-N 497.559 -0.704 5 10 JBBE NC(=O)C[C@H](NC(=O)C=Cc1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2330671374 HMWAONGQGUWRQF-KRWDZBQOSA-N 489.510 -0.026 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC(C(N)=O)CC1)=C(N)O2 1865731575 UNYLLZSMIRPKBS-CQSZACIVSA-N 484.469 -0.589 5 10 JBBE CCc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCN3CCOCC3)[nH]2)cc1[N+](=O)[O-] 1871619621 QSTMXTJLDXAOKA-UHFFFAOYSA-N 476.538 -0.535 5 10 JBBE Cn1nc(N2CCC(C(N)=O)CC2)nc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870065868 QNCXWGQZBSRGOA-UHFFFAOYSA-N 456.419 -0.340 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865739383 MKVZHRGFHSKIEL-BXUZGUMPSA-N 473.442 -0.624 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC[C@H]1CO)=C(N)O2 1865739384 MKVZHRGFHSKIEL-FZMZJTMJSA-N 473.442 -0.624 5 10 JBBE COC(=O)CNC(=O)CCNC(=O)C(C)(C)NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] 1867802498 MVXOQCUMQXHEEK-UHFFFAOYSA-N 454.436 -0.084 5 10 JBBE O=C(Nc1nc(N2CCN(CCO)CC2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-] 1870016294 XMJYQALXJLQQBL-CQSZACIVSA-N 479.519 -0.088 5 10 JBBE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865732866 RZDNFSXCIOKWSP-AWEZNQCLSA-N 473.442 -0.292 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865736674 FFEDVVJDNHVVFQ-OAHLLOKOSA-N 487.469 -0.377 5 10 JBBE CN1CCN(C(=O)CN2CCN(C(=O)[C@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3)CC2)CC1 1873017121 IXIMBEPKEMJCED-KRWDZBQOSA-N 458.519 -0.134 5 10 JBBE CN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc([N+](=O)[O-])c2)CC1 1865736012 HDPTYLUGATZSBI-CQSZACIVSA-N 456.459 -0.539 5 10 JBBE COc1cc(O)c2c(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3oc2c1OC 40878343 AVZPRERNBNKYMD-GUFUGUNKSA-N 450.396 -0.152 5 10 JBBE O=[N+]([O-])c1cc(N=c2[nH]c(=NCCOCCO)[nH]c(=NCCOCCO)[nH]2)ccc1Cl 1871740294 OEOPWZAFGZFJJF-UHFFFAOYSA-N 457.875 -0.716 5 10 JBBE CC1(C)OCC([N+](=O)[O-])([N+](=O)NCCCN[N+](=O)C2([N+](=O)[O-])COC(C)(C)OC2)CO1 585139308 UJYUONOWIORURQ-UHFFFAOYSA-N 452.421 -0.545 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)NCCCO)=C(N)O2 1865720797 WWXCWKNIMVQOFK-LBPRGKRZSA-N 465.850 -0.161 5 10 JBBE O=C1NC(=S)NC(=O)C1C(c1ccc(Cl)c([N+](=O)[O-])c1)C1C(=O)NC(=S)NC1=O 100530765 NSNAVCIEDPAOFT-UHFFFAOYSA-N 455.861 -0.374 5 10 JBBE 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O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1 2331232056 NPBLCSYJJDEFPM-MRXNPFEDSA-N 480.503 -0.011 5 10 JBBE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865718442 KQXZDIZEFCNHRP-AWEZNQCLSA-N 458.475 -0.245 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865738807 YEWNNDYEHOKQIY-HNNXBMFYSA-N 471.470 -0.082 5 10 JBBE COCCN(CCOC)c1nc(=NCCOCCO)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871521051 CAAYBBWKEHHXKH-UHFFFAOYSA-N 451.484 -0.113 5 10 JBBE O=C(COc1cn(CCO)c(CN2CCN(CCO)CC2)cc1=O)Nc1cccc([N+](=O)[O-])c1 1870398617 VGOYUQQUODVMCW-UHFFFAOYSA-N 475.502 -0.124 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCN(C)C)[nH]2)cc1[N+](=O)[O-] 1871705379 GSIOYSBUPYWKGP-UHFFFAOYSA-N 475.554 -0.146 5 10 JBBE CN(CC(=O)Nc1ncc([N+](=O)[O-])s1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 20286682 FPSURDOYLLPFQY-UHFFFAOYSA-N 468.473 -0.139 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)NCCCn1ccnc1)=C(N)O2 1865721512 UOSDJVXUEYTVKA-HNNXBMFYSA-N 497.468 -0.205 5 10 JBBE CN(C)c1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n([C@@H]2CCS(=O)(=O)C2)n1 1869964795 SHVRNXGTGXAOKS-SNVBAGLBSA-N 477.459 -0.153 5 10 JBBE COc1ccc(NC(=O)COc2nonc2C(=O)N2CCN(CCO)CC2)c([N+](=O)[O-])c1 1872674276 JRHCXHLEJIAOEY-UHFFFAOYSA-N 450.408 -0.246 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCc3cnc[nH]3)[nH]2)cc1[N+](=O)[O-] 1871707216 RRHNJUUDOBDDOG-UHFFFAOYSA-N 484.521 -0.132 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865738577 CKBDZLNEMHVTFT-KGLIPLIRSA-N 457.443 -0.330 5 10 JBBE Cc1c(N=c2[nH]c(=NCCN3CCOCC3)[nH]c(=NCCN3CCOCC3)[nH]2)cccc1[N+](=O)[O-] 1871468189 CCHAGBKYADUXSQ-UHFFFAOYSA-N 487.565 -0.414 5 10 JBBE CC(=O)N[C@H](C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 255997536 QQEYULFDELVZJH-JRPNMDOOSA-N 450.452 -0.687 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC[C@H]1CO)=C(N)O2 1865738576 CKBDZLNEMHVTFT-KBPBESRZSA-N 457.443 -0.330 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC[C@H](CO)C1)=C(N)O2 1865736926 ILJAFAQNDGYETD-WFASDCNBSA-N 471.470 -0.082 5 10 JBBE O=C1CN(C2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)CCN1 1892325186 HBRVBAOQWAFYKV-QGZVFWFLSA-N 451.505 -0.219 5 10 JBBE NC(=O)C[C@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861129498 HLMACAYGTZHJDH-JCVNQNCUSA-N 475.483 -0.068 5 10 JBBE CN(C[C@@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 1867359407 APJIDTRKEWDNTL-FUHWJXTLSA-N 480.499 -0.517 5 10 JBBE NC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861129501 HMWAONGQGUWRQF-PYUISTEWSA-N 489.510 -0.026 5 10 JBBE CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)[C@H](C)C1 1652690069 XKGRAHBTLDRJAJ-OAHLLOKOSA-N 453.521 -0.020 5 10 JBBE COC(=O)CNC(=O)CCNC(=O)C(C)(C)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867788315 FJHUQVGOIKUCSP-UHFFFAOYSA-N 479.490 -0.265 5 10 JBBE COC(=O)CNC(=O)CCNC(=O)[C@H](CO)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1867785839 WUDHHLYIZTVJEI-AWEZNQCLSA-N 465.463 -0.919 5 10 JBBE CN(C)c1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n([C@H]2CCS(=O)(=O)C2)n1 1869964794 SHVRNXGTGXAOKS-JTQLQIEISA-N 477.459 -0.153 5 10 JBBE CC(C)OCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865715958 NWHNXMIYCMJMTG-AWEZNQCLSA-N 475.458 -0.066 5 10 JBBE O=C(Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-] 1869959496 WTNTZYREVSTBGD-GFCCVEGCSA-N 454.465 -0.411 5 10 JBBE CCN(CC)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722988 FJJGLSPJRGTXDF-HNNXBMFYSA-N 488.501 -0.150 5 10 JBBE CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865718612 MHUHJQNPXRIROE-CYBMUJFWSA-N 460.447 -0.930 5 10 JBBE Cc1cc(C(=O)N=c2nc(N3CCN(CCO)CC3)[nH]n2[C@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-] 1870015851 OXIAJNPXLJJNCN-INIZCTEOSA-N 493.546 -0.357 5 10 JBBE O=C(CCN1CCOCC1)N1CCN(C(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 1868123046 IHZZQXCGYLQGQT-UHFFFAOYSA-N 473.486 -0.026 5 10 JBBE CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@H](C)C1 1642013441 QRNARCMVDIYGHB-OAHLLOKOSA-N 453.521 -0.020 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCN(C(C)=O)CC3)nc(=NCCNC(C)=O)[nH]2)cc1[N+](=O)[O-] 1871708648 VNGUOZKVZUWVBD-UHFFFAOYSA-N 473.494 -0.408 5 10 JBBE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 1865730658 DXRAMICNCVDSKX-HNNXBMFYSA-N 470.486 -0.149 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCc1cnc[nH]1)=C(N)O2 1865724344 LQXFPWFTYODYRN-AWEZNQCLSA-N 467.442 -0.231 5 10 JBBE Cc1c(N=c2[nH]c(N(CCO)CCO)nc(=NCCCN3CCOCC3)[nH]2)cccc1[N+](=O)[O-] 1871645405 KRNSRDJHYZXZSG-UHFFFAOYSA-N 476.538 -0.399 5 10 JBBE COCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865717654 BIDVNTJMRNQILZ-CYBMUJFWSA-N 461.431 -0.455 5 10 JBBE NS(=O)(=O)c1ccc(CN=c2nc(N3CC(O)C3)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)cc1 1871520258 JYKHNLIRRDZEGQ-UHFFFAOYSA-N 472.487 -0.192 5 10 JBBE Cc1c([N+](=O)[O-])cc(C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] 1861809861 RKLBYCIRVYXODH-YOEHRIQHSA-N 451.436 -0.165 5 10 JBBE O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCCNS(=O)(=O)c1cccc2nonc12 1873694984 WKZPRFPOQZVXNU-UHFFFAOYSA-N 474.411 -0.178 5 10 JBBE COc1ccc(N2C[C@@H](C(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)CC2=O)cc1[N+](=O)[O-] 1873016995 GCZZQAVLIDZOOZ-KRWDZBQOSA-N 488.545 -0.126 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)NCCc1cnc[nH]1)=C(N)O2 1865724547 QUUFWICDSUKEND-CQSZACIVSA-N 483.441 -0.526 5 10 JBBE COc1ccc(NC(=O)COc2cn(CCO)c(CN(CCO)CCO)cc2=O)c([N+](=O)[O-])c1 1870696386 DKLBHBYLBQFBGJ-UHFFFAOYSA-N 480.474 -0.439 5 10 JBBE CCOCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722515 UBSSWENUHOCODY-CQSZACIVSA-N 475.458 -0.065 5 10 JBBE CCc1ccc(N=c2[nH]c(=NCCOCCO)[nH]c(=NCCOCCO)[nH]2)cc1[N+](=O)[O-] 1871464290 MHMPDQJCSUAZCT-UHFFFAOYSA-N 451.484 -0.807 5 10 JBBE CC(=O)OC[C@@H]1O[C@H](n2c([N+](=O)[O-])nc3c(O)nc(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 888085807 QLINZTUHUNRZIM-ZMZKGCHWSA-N 454.352 -0.654 5 10 JBBE NC(=O)CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861030329 PKEURTNLGDHGDS-KRWDZBQOSA-N 477.499 -0.035 5 10 JBBE O=C(CCCNC(=O)[C@@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NC1CC1 1867793787 YFBLWZUPWWAHAD-MRXNPFEDSA-N 463.491 -0.303 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)NC[C@H]1CCCO1)=C(N)O2 1865716802 JEMZNNPIJVGCRD-RISCZKNCSA-N 457.443 -0.018 5 10 JBBE NC(=O)C1CCN(c2nc(=NCCN3CCOCC3)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)CC1 1871517794 CENFCEJZXIOXKC-UHFFFAOYSA-N 471.522 -0.187 5 10 JBBE COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc4c(=O)oc1c2c34 2037504701 PNYQFRZBMVRYFC-MHNOMYBJSA-N 492.389 -0.608 5 10 JBBE O=[N+]([O-])c1cc(Cl)ccc1N=c1nc(N(CCO)CCO)[nH]c(N(CCO)CCO)n1 1871735010 NGBCOOWJGQJXEF-UHFFFAOYSA-N 457.875 -0.819 5 10 JBBE C[N+](C)(C)CCO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)cc2=O)[C@H](O)[C@@H]1O 642814841 IJTQXMHOENHKES-NMFUWQPSSA-O 488.347 -0.994 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC[C@@H](CO)C1)=C(N)O2 1865736544 DFZCROXOPSZAFX-DOMZBBRYSA-N 471.470 -0.082 5 10 JBBE COc1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4 2333224541 MSBCRZZTWJVLJV-MHNOMYBJSA-N 490.373 -0.594 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NCCc1cnc[nH]1)=C(N)O2 1865723852 FJVVECISQXCXAK-CQSZACIVSA-N 467.442 -0.231 5 10 JBBE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865732353 KIFCOLQCHZXLBU-CQSZACIVSA-N 489.441 -0.586 5 10 JBBE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865732371 KXQXZYZIMLJDJD-CQSZACIVSA-N 473.442 -0.292 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC[C@H](CO)C1)=C(N)O2 1865736924 ILJAFAQNDGYETD-SWLSCSKDSA-N 471.470 -0.082 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCc1cnc[nH]1)=C(N)O2 1865724715 WBCILILDDYHKSW-CQSZACIVSA-N 467.442 -0.231 5 10 JBBE O=C(CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 9373060 IMFAHGSSHANSAT-MRVPVSSYSA-N 494.447 -0.035 5 10 JBBE NS(=O)(=O)c1ccc(CCNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1 1860755170 TWNGGHSCMJWFHY-UHFFFAOYSA-N 462.488 -0.355 5 10 JBBE NC(=O)C[C@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861124042 NJZQLAUVCQOXNJ-NADMHLTPSA-N 475.483 -0.068 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCN1CCOCC1)=C(N)O2 1865723321 MXZCJUTXGQZYDI-OAHLLOKOSA-N 486.485 -0.865 5 10 JBBE O=C(O)CN(C(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@H]1CS(=O)(=O)C[C@@H]1O 1866341297 HSEBICLLIMJCLQ-GJZGRUSLSA-N 497.482 -0.178 5 10 JBBE O=C(Cc1ccccc1[N+](=O)[O-])NCCc1ccc(S(=O)(=O)NC(=O)N=c2nn[nH][nH]2)cc1 1858997610 KYVVNYCLHKQBHG-UHFFFAOYSA-N 474.459 -0.058 5 10 JBBE O=C(CCCNC(=O)[C@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)NC1CC1 1867793786 YFBLWZUPWWAHAD-INIZCTEOSA-N 463.491 -0.303 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC[C@H]1CO)=C(N)O2 1865739727 VDXLAHZMZHKZPA-UONOGXRCSA-N 457.443 -0.330 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NC[C@H]1CCCO1)=C(N)O2 1865716773 ISQGLQWTDWMDOV-ZIAGYGMSSA-N 457.443 -0.018 5 10 JBBE Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@@H](N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)C1=O 104022032 BBRUDPKLSHEWDV-OAHLLOKOSA-N 496.484 -0.369 5 10 JBBE COCCN(CCOC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865731614 VHNXNWYMGKRLNB-HNNXBMFYSA-N 489.485 -0.192 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NC[C@@H]1CCCO1)=C(N)O2 1865716770 ISQGLQWTDWMDOV-KBPBESRZSA-N 457.443 -0.018 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865732852 RQGDHDGLTZQGMW-AWEZNQCLSA-N 473.442 -0.624 5 10 JBBE CC(C)(C)n1nc(N(CCO)CCO)nc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1869955073 YNZFDLUCVYRFMB-UHFFFAOYSA-N 475.462 -0.033 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865739385 MKVZHRGFHSKIEL-RISCZKNCSA-N 473.442 -0.624 5 10 JBBE O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2OCc2ccccc2[N+](=O)[O-])c(=O)[nH]1 206320918 VYIKAVJMHPQCQZ-NMFUWQPSSA-N 459.304 -0.602 5 10 JBBE Cc1ccc(C(=O)Nc2nc(N(CCO)CCO)nn2[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 1869958487 BFTIPCSJMQHHSI-CQSZACIVSA-N 468.492 -0.102 5 10 JBBE CN(C[C@@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1 1867361083 RGPMPBCDJFMGRK-LSDHHAIUSA-N 486.528 -0.455 5 10 JBBE O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1 1869959697 ZZECEQVMDOYPDK-CQSZACIVSA-N 468.492 -0.482 5 10 JBBE O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(CC(=O)N2CCOCC2)CC1 1873789829 AQSVYNDOSJQMIB-UHFFFAOYSA-N 459.459 -0.416 5 10 JBBE CC(=O)N(CCN)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865736356 BVAFXSYNFXAPLX-ZDUSSCGKSA-N 458.431 -0.979 5 10 JBBE N[C@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O 3870212 FXEUKVKGTKDDIQ-ZJUUUORDSA-N 473.420 -0.527 5 10 JBBE biogenic O=[N+]([O-])c1cccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCN3CCOCC3)[nH]2)c1 1871517790 BZQGAQKYOYNHTC-UHFFFAOYSA-N 473.538 -0.774 5 10 JBBE O=C([C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N1C[C@@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2 1873016310 MYVIXYRXMRPYAZ-ZQDZILKHSA-N 464.500 -0.262 5 10 JBBE O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCN(CC(=O)N2CCOCC2)CC1 1873789845 BUNHIZSVNUVKAZ-UHFFFAOYSA-N 473.486 -0.026 5 10 JBBE O=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(CC(=O)N2CCOCC2)CC1 1873790163 XTMBCNXMZPCNQS-UHFFFAOYSA-N 473.486 -0.026 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865738760 XKXNFCMRNQRUOZ-OAHLLOKOSA-N 471.470 -0.082 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC(C(N)=O)CC1)=C(N)O2 1865731264 MWFHILLWEVRYKX-AWEZNQCLSA-N 484.469 -0.589 5 10 JBBE COc1ccc([N+](=O)[O-])c(C(=O)Nc2nnc(CCC(=O)N3CCN(CCO)CC3)c(O)n2)c1 1860846848 XXKXJDQJYHZZRT-UHFFFAOYSA-N 475.462 -0.185 5 10 JBBE NCC(=O)NCC(=O)N(CC(=O)NCC(=O)O)C(=O)c1cc2c(ccc3ccccc32)oc1=O 1866408738 HMRFXFQHRMCNTF-UHFFFAOYSA-N 468.422 -0.809 5 10 JBBE C[C@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865727143 SMKOLIYWMFGDOK-UFBFGSQYSA-N 465.850 -0.163 5 10 JBBE CC(C)OCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865715959 NWHNXMIYCMJMTG-CQSZACIVSA-N 475.458 -0.066 5 10 JBBE 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O=C(CS(=O)(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 9373061 IMFAHGSSHANSAT-QMMMGPOBSA-N 494.447 -0.035 5 10 JBBE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCc3cnc[nH]3)[nH]2)cc1[N+](=O)[O-] 1871706385 AGYODFBYURIUJZ-UHFFFAOYSA-N 459.467 -0.456 5 10 JBBE NC(=O)C[C@@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861124043 NJZQLAUVCQOXNJ-RCMYXZNBSA-N 475.483 -0.068 5 10 JBBE CCOC(=O)CN(C)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865733373 WCJDZDZLHJQIIX-CQSZACIVSA-N 473.442 -0.292 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865734630 MYFBSYZWZYGUMB-OAHLLOKOSA-N 471.470 -0.082 5 10 JBBE Cc1c(N=c2[nH]c(N3CC(O)C3)nc(=NCCN3C(=O)CSC3=O)[nH]2)cccc1[N+](=O)[O-] 1871643446 HDDXHNJLYRWLEL-UHFFFAOYSA-N 460.476 -0.036 5 10 JBBE O=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1C[C@@H]2C[C@@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2 1873016309 MYVIXYRXMRPYAZ-XQLPTFJDSA-N 464.500 -0.262 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC[C@H](CO)C1)=C(N)O2 1865738207 SVKMLCODIIOJQD-WFASDCNBSA-N 471.470 -0.082 5 10 JBBE NS(=O)(=O)c1ccc(CCCNC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1867832576 DKQZZMODSXTYQJ-KRWDZBQOSA-N 495.470 -0.010 5 10 JBBE NC(=O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861032943 AOLXZLFQTIGRJZ-KRWDZBQOSA-N 477.499 -0.035 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC(C(N)=O)CC1)=C(N)O2 1865730675 FJTMQZYIIPENPH-CQSZACIVSA-N 484.469 -0.589 5 10 JBBE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865718008 FNBROARSRWYAQF-AWEZNQCLSA-N 458.475 -0.245 5 10 JBBE C[C@H](O)CN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871576251 LIIGFBKKSJTSHE-LBPRGKRZSA-N 452.903 -0.072 5 10 JBBE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCCN(C)C)[nH]2)cc1[N+](=O)[O-] 1871705706 QLMXORNMQDJGIT-UHFFFAOYSA-N 450.500 -0.470 5 10 JBBE Cc1noc(CCCNC(=O)[C@@H](CO)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 1867789837 SCVLYUGREHXALX-OAHLLOKOSA-N 462.463 -0.037 5 10 JBBE NC(=O)CC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861030330 PKEURTNLGDHGDS-QGZVFWFLSA-N 477.499 -0.035 5 10 JBBE Cc1c(C(=O)NCC(=O)N2CCN(C(=O)CCN3CCOCC3)CC2)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1869774982 OAAJWCLASWZQCF-UHFFFAOYSA-N 492.489 -0.066 5 10 JBBE O=C(C=Cc1cccc([N+](=O)[O-])c1)Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1 2331231648 LBGBGLFVELAWIW-MRXNPFEDSA-N 480.503 -0.011 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865738325 BMMQDLDERSBVSH-BXUZGUMPSA-N 457.443 -0.330 5 10 JBBE CN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1865737352 VBVPIWQPKUMYDK-CQSZACIVSA-N 472.458 -0.834 5 10 JBBE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1cc(O)c2ccc3ccccc3c2n1 1866513672 NKFFQMSPAUTKNM-UHFFFAOYSA-N 467.438 -0.743 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NCCOCCO)[nH]2)cc1[N+](=O)[O-] 1871705460 KCCVNOIFEFFMOR-UHFFFAOYSA-N 476.494 -0.502 5 10 JBBE COCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865717655 BIDVNTJMRNQILZ-ZDUSSCGKSA-N 461.431 -0.455 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc3c(cc1[N+](=O)[O-])OCCO3)C(C(=O)NC1CC1)=C(N)O2 1865718579 MQOSJSLYPOIZMX-CQSZACIVSA-N 471.426 -0.263 5 10 JBBE O=C(N[C@H](CO)C(=O)NCCC[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867790871 BGYNHFQYPBULHH-NVXWUHKLSA-N 498.558 -0.147 5 10 JBBE O=C(N[C@H](CO)C(=O)NCCC[C@H]1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1867832235 AKMJKHWHGJQUEZ-XHDPSFHLSA-N 458.449 -0.075 5 10 JBBE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865718406 JTSMVPXRGPDZNG-AWEZNQCLSA-N 458.475 -0.245 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCCCCO)=C(N)O2 1865725090 AHXZZEHXIZXVOQ-AWEZNQCLSA-N 459.459 -0.034 5 10 JBBE CC(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 255997538 QQEYULFDELVZJH-ZETOZRRWSA-N 450.452 -0.687 5 10 JBBE Cc1c([N+](=O)[O-])cc(C(=O)NCC(=O)N2CCN(C(=O)CCN3CCOCC3)CC2)cc1[N+](=O)[O-] 1869799738 XMPLKEPSDKTYCB-UHFFFAOYSA-N 492.489 -0.066 5 10 JBBE CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865722247 NHVAOMUMAQQOET-ZDUSSCGKSA-N 459.415 -0.406 5 10 JBBE COC(=O)CNC(=O)CCNC(=O)[C@@H](C)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867781782 HUMWZNZSGOWWIO-CYBMUJFWSA-N 465.463 -0.655 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC(O)CC1)=C(N)O2 1865733829 YDRAEGMPDACSAS-CQSZACIVSA-N 457.443 -0.330 5 10 JBBE COc1cc(C(=O)NCC(=O)N2CCN(C(=O)CCN3CCOCC3)CC2)c([N+](=O)[O-])cc1OC 1869762929 BPJVJEMAJMKLCH-UHFFFAOYSA-N 493.517 -0.265 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC[C@@H](CO)C1)=C(N)O2 1865736546 DFZCROXOPSZAFX-IUODEOHRSA-N 471.470 -0.082 5 10 JBBE CN(C[C@H](O)CNC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)S(=O)(=O)c1ccccc1 1868046959 QAHIOPUYCXWILM-CYBMUJFWSA-N 476.467 -0.011 5 10 JBBE CC(=O)NCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865719795 DVZCEXZIHGQHOL-ZDUSSCGKSA-N 492.876 -0.408 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCCN1CCCC1=O)=C(N)O2 1865728999 DXKYEEAEAOPTSQ-MRXNPFEDSA-N 498.496 -0.185 5 10 JBBE NC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861129499 HLMACAYGTZHJDH-OJXHRBAXSA-N 475.483 -0.068 5 10 JBBE Cc1ccc(C(=O)Nc2nc(N(CCO)CCO)nn2[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 1869958486 BFTIPCSJMQHHSI-AWEZNQCLSA-N 468.492 -0.102 5 10 JBBE COC(=O)CNC(=O)CCNC(=O)[C@@H](CO)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1867785841 WUDHHLYIZTVJEI-CQSZACIVSA-N 465.463 -0.919 5 10 JBBE Cc1nnc(N2CCN(C(=O)CNC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)n1C 1869749436 UAEXVIYJIXVWQW-UHFFFAOYSA-N 472.506 -0.053 5 10 JBBE NS(=O)(=O)c1ccc(CCCNC(=O)[C@@H](CO)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1867832577 DKQZZMODSXTYQJ-QGZVFWFLSA-N 495.470 -0.010 5 10 JBBE COc1cc([C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC 3872303 FKXGYESXGMKAKC-GFCCVEGCSA-N 473.391 -0.405 5 10 JBBE N[C@@H](CCC(=O)N[C@@H](CSC(=O)OCc1ccccc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O 13545605 VAVAZZSGFTUJLL-RYUDHWBXSA-N 486.459 -0.158 5 10 JBBE CN(C)c1nc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n([C@@H]2CCS(=O)(=O)C2)n1 1869964480 NPNWRWYZCGVCFP-LLVKDONJSA-N 477.459 -0.153 5 10 JBBE CCOCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722514 UBSSWENUHOCODY-AWEZNQCLSA-N 475.458 -0.065 5 10 JBBE CN1CCN(C(=O)CN2CCN(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)CC1 1873789885 DIEGROHJQVJRKE-UHFFFAOYSA-N 458.475 -0.891 5 10 JBBE COCCN(CCOC)c1nc(=NCCOCCO)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871705138 ARKRCKDNVIIZGO-UHFFFAOYSA-N 481.510 -0.104 5 10 JBBE 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Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865738758 XKXNFCMRNQRUOZ-HNNXBMFYSA-N 471.470 -0.082 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC[C@H](CO)C1)=C(N)O2 1865736817 HAUGGSGVTPJJPR-NHYWBVRUSA-N 487.469 -0.377 5 10 JBBE Cc1nnc2sc(CCNC(=O)[C@@H](CO)NC(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)nn12 1867797052 XKYHBWXWOVCHQR-GFCCVEGCSA-N 462.492 -0.082 5 10 JBBE CC(=O)N1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2cccc([N+](=O)[O-])c2)CC1 1865724995 DCTULSMSLYZZNY-OAHLLOKOSA-N 484.469 -0.623 5 10 JBBE O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1 1869959121 NPBLCSYJJDEFPM-GIZXNFQBSA-N 480.503 -0.011 5 10 JBBE NC(=O)C[C@H](NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 2330636170 NJZQLAUVCQOXNJ-KRWDZBQOSA-N 475.483 -0.068 5 10 JBBE CS(=O)(=O)NCCCC(=O)Nc1ccc(CC(=O)N2CCN(CCO)CC2)cc1[N+](=O)[O-] 1860873115 AVQLIXJQEDTGBX-UHFFFAOYSA-N 471.536 -0.458 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)NCCCCCO)=C(N)O2 1865726242 KMTLWASGIFTXCW-AWEZNQCLSA-N 475.458 -0.329 5 10 JBBE CC(=O)N1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2cccc([N+](=O)[O-])c2)CC1 1865724994 DCTULSMSLYZZNY-HNNXBMFYSA-N 484.469 -0.623 5 10 JBBE O=C(Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1869959245 QYWJREPBOZHCBR-GFCCVEGCSA-N 499.462 -0.503 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)NCCO)=C(N)O2 1865722199 MEBRDKLVFPQQFV-NSHDSACASA-N 451.823 -0.551 5 10 JBBE COc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCCN3CCOCC3)[nH]2)cc1[N+](=O)[O-] 1871706891 MVADWFUWSMLJFK-UHFFFAOYSA-N 492.537 -0.699 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)N1CC(O)C1)=C(N)O2 1865725930 QLSZEFQZPMEWLE-LBPRGKRZSA-N 463.834 -0.457 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)NC[C@@H]1CCCO1)=C(N)O2 1865716905 LEGQHUZWEOIPPV-SMDDNHRTSA-N 473.442 -0.312 5 10 JBBE Cc1c([N+](=O)[O-])cc(C(=O)N2C[C@H](O)C[C@@H]2C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] 1861809859 RKLBYCIRVYXODH-RHSMWYFYSA-N 451.436 -0.165 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCCN1CCCC1=O)=C(N)O2 1865728998 DXKYEEAEAOPTSQ-INIZCTEOSA-N 498.496 -0.185 5 10 JBBE NC(=O)C[C@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861124929 UDRVIJHEHYXGJV-YOCVDRLZSA-N 489.510 -0.026 5 10 JBBE O=C(O)CNC(=O)CNC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1858645790 SSACNRJKOXZCTL-UHFFFAOYSA-N 493.454 -0.287 5 10 JBBE CN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865729162 MEOJPGWLFBMOCI-GFCCVEGCSA-N 465.850 -0.209 5 10 JBBE O=C(COc1cn(CCO)c(CN(CCO)CCO)cc1=O)Nc1cccc([N+](=O)[O-])c1 1870398189 LRBXGXJXUBSRRL-UHFFFAOYSA-N 450.448 -0.447 5 10 JBBE O=C(N=c1nn[nH][nH]1)NS(=O)(=O)c1ccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1858673044 DUIXWJZHQHKUGG-UHFFFAOYSA-N 491.402 -0.122 5 10 JBBE CC[C@H](NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C(=O)NCCC(=O)NCC(=O)OC 1867805521 PRXCSEFSANXDDZ-LBPRGKRZSA-N 454.436 -0.084 5 10 JBBE O=C(N[C@H](CO)C(=O)NCC[C@@H](O)CN1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867789542 QAMCPAVVJJOLLZ-RTBURBONSA-N 493.561 -0.125 5 10 JBBE O=C(NCC(=O)N1CCN(C(=O)CCN2CCOCC2)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1869783522 QALRGNGLLUMVHN-UHFFFAOYSA-N 478.462 -0.374 5 10 JBBE CC[C@H](NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)NCCC(=O)NCC(=O)OC 1867792732 WYTWPQJZCDIALD-HNNXBMFYSA-N 479.490 -0.265 5 10 JBBE CN1CCN(c2ccc(C(=O)N(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@H]3O)cc2[N+](=O)[O-])CC1 1866348440 ZDEQTGDPGATPOA-HZPDHXFCSA-N 456.477 -0.969 5 10 JBBE O=C1CCCN1CCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871518644 OBSKVJJLQDCOLW-UHFFFAOYSA-N 485.549 -0.094 5 10 JBBE NC(=O)C[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861127714 WZLZZPGNCGEQLV-DNXKIMQPSA-N 489.510 -0.026 5 10 JBBE COCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865716077 QPZZTYKHUGYZTJ-CQSZACIVSA-N 489.441 -0.779 5 10 JBBE COc1cc(C(=O)N[C@@H](CO)C(=O)NCCc2nn3c(C)nnc3s2)c([N+](=O)[O-])cc1OC 1867806963 PMEUBPFTUATHHM-NSHDSACASA-N 479.475 -0.131 5 10 JBBE O=C1CCCN1CCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871518598 MOEGALKCZOQWPZ-UHFFFAOYSA-N 460.495 -0.417 5 10 JBBE COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34 2085148302 PNYQFRZBMVRYFC-BOOZGQRLSA-N 492.389 -0.608 5 10 JBBE NC(=O)C[C@@H](NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2330596753 WZLZZPGNCGEQLV-GOSISDBHSA-N 489.510 -0.026 5 10 JBBE N[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O 3870211 FXEUKVKGTKDDIQ-VHSXEESVSA-N 473.420 -0.527 5 10 JBBE biogenic,in-vivo NS(=O)(=O)c1ccc(CCN=c2nc(N3CC(O)C3)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)cc1 1871519030 GGIGKYHMRCPREX-UHFFFAOYSA-N 486.514 -0.150 5 10 JBBE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccccc2[N+](=O)[O-])CC1 1865731066 KELSHRSASUBEOD-HNNXBMFYSA-N 470.486 -0.149 5 10 JBBE O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1 1869959051 LBGBGLFVELAWIW-APHBUQMISA-N 480.503 -0.011 5 10 JBBE COc1ccc(NC(=O)COc2cn(C[C@H](C)O)c(CN(CCO)CCO)cc2=O)c([N+](=O)[O-])c1 1870696211 AYMGNSZBRUFCNM-HNNXBMFYSA-N 494.501 -0.050 5 10 JBBE CC(=O)NCCN=c1[nH]c(=NCCNC(C)=O)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871740285 NVNUDHZZNLBNFI-UHFFFAOYSA-N 451.875 -0.462 5 10 JBBE NC(=O)CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861032944 AOLXZLFQTIGRJZ-QGZVFWFLSA-N 477.499 -0.035 5 10 JBBE CC(=O)N1CCN(c2nc(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)n(C)n2)CC1 1869948207 POWGTUVVFJSUCV-UHFFFAOYSA-N 456.419 -0.374 5 10 JBBE CN1CCN(c2ccc(C(=O)N(CC(=O)O)[C@H]3CS(=O)(=O)C[C@H]3O)cc2[N+](=O)[O-])CC1 1866348441 ZDEQTGDPGATPOA-JKSUJKDBSA-N 456.477 -0.969 5 10 JBBE Cn1nnc2c(N3CCN(C(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)CC3)ncnc21 1891597527 IRBTWHFORNBVKR-UHFFFAOYSA-N 451.403 -0.389 5 10 JBBE O=C(N[C@@H](CO)C(=O)NCC[C@@H](O)CN1CCCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867789539 QAMCPAVVJJOLLZ-MOPGFXCFSA-N 493.561 -0.125 5 10 JBBE CN(C)CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865718441 KNCHOWLQEKJPEV-CQSZACIVSA-N 474.474 -0.540 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCN(C(C)=O)CC3)nc(=NCCOCCO)[nH]2)cc1[N+](=O)[O-] 1871705217 DHDXTMSAEMQZIE-UHFFFAOYSA-N 476.494 -0.535 5 10 JBBE COCCN(CCOC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865731393 OUPVYIOVERQNMI-OAHLLOKOSA-N 489.485 -0.192 5 10 JBBE NC(=O)C[C@@H](NC(=O)C=Cc1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2330671375 HMWAONGQGUWRQF-QGZVFWFLSA-N 489.510 -0.026 5 10 JBBE Cc1c([N+](=O)[O-])cc(C(=O)N2C[C@@H](O)C[C@@H]2C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] 1861809860 RKLBYCIRVYXODH-WMLDXEAASA-N 451.436 -0.165 5 10 JBBE 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CC(=O)NCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 1865719794 DVZCEXZIHGQHOL-CYBMUJFWSA-N 492.876 -0.408 5 10 JBBE O=C(N[C@H](CO)C(=O)NCC[C@@H](O)CN1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1867833049 IPPCQHKCQWJIJE-IAGOWNOFSA-N 453.452 -0.053 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC[C@@H](CO)C1)=C(N)O2 1865738203 SVKMLCODIIOJQD-IUODEOHRSA-N 471.470 -0.082 5 10 JBBE CC(=O)N1CCN(C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 25565315 ROQDHJUUAOTUNO-OAHLLOKOSA-N 453.521 -0.020 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC(CO)CC1)=C(N)O2 1865734629 MYFBSYZWZYGUMB-HNNXBMFYSA-N 471.470 -0.082 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NC[C@H]1CCCO1)=C(N)O2 1865716771 ISQGLQWTDWMDOV-KGLIPLIRSA-N 457.443 -0.018 5 10 JBBE O=C(COc1cn(CCOCCO)c(CN2CC(O)C2)cc1=O)Nc1cccc([N+](=O)[O-])c1 1870398225 NBIAFQRGTVDUDC-UHFFFAOYSA-N 462.459 -0.041 5 10 JBBE 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COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCNC(C)=O)[nH]2)cc1[N+](=O)[O-] 1871708552 QTXDZENEYIXKFD-UHFFFAOYSA-N 475.510 -0.962 5 10 JBBE COc1ccccc1[C@@H]1N[C@](CO)(C(=O)O)[C@@H]2C(=O)N(CCn3c([N+](=O)[O-])cnc3C)C(=O)[C@H]12 247933229 CWUNVSXWYDJODS-IAGYGMIVSA-N 473.442 -0.130 5 10 JBBE O=C(O)CN(C(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)[C@@H]1CS(=O)(=O)C[C@H]1O 1866341695 XKEXBGIMVGVYAS-ZIAGYGMSSA-N 469.428 -0.958 5 10 JBBE CC(=O)NCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871578035 MGJDPKOEJFHPSJ-UHFFFAOYSA-N 454.875 -0.640 5 10 JBBE COCCN(CCOC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865731615 VHNXNWYMGKRLNB-OAHLLOKOSA-N 489.485 -0.192 5 10 JBBE CC(=O)N1CCN(c2ccc(C(=O)NCCN(C)CCS(C)(=O)=O)cc2[N+](=O)[O-])CC1 1644774177 WZHPTLMRPWHUMX-UHFFFAOYSA-N 455.537 -0.031 5 10 JBBE O=C(CCc1nnc(=NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1O)NCCc1nn2cnnc2s1 1860906432 XVDAGQZPARPWDL-UHFFFAOYSA-N 484.458 -0.050 5 10 JBBE Cn1nc(N(CCO)CCO)nc1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1869957528 WIHVIDOZLAAFDU-UHFFFAOYSA-N 461.435 -0.471 5 10 JBBE Cc1c(C(=O)N[C@H](CC(N)=O)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cccc1[N+](=O)[O-] 1861009736 CNYWKFPKYXYBDP-MRXNPFEDSA-N 477.499 -0.117 5 10 JBBE CC(C)NC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865720733 VQWFMFIDUIDQRS-CQSZACIVSA-N 473.442 -0.017 5 10 JBBE O=C(O)CN(C(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@@H]1CS(=O)(=O)C[C@H]1O 1866339889 FPWAPNCZTILMAK-CHWSQXEVSA-N 469.428 -0.958 5 10 JBBE O=C(O)CN(C(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 1866339890 FPWAPNCZTILMAK-OLZOCXBDSA-N 469.428 -0.958 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCCCCO)=C(N)O2 1865725091 AHXZZEHXIZXVOQ-CQSZACIVSA-N 459.459 -0.034 5 10 JBBE CC(=O)N1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccccc2[N+](=O)[O-])CC1 1865725451 JNCZPBPQSRRTTL-OAHLLOKOSA-N 484.469 -0.623 5 10 JBBE COC(=O)CNC(=O)CCNC(=O)[C@H](C)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867781783 HUMWZNZSGOWWIO-ZDUSSCGKSA-N 465.463 -0.655 5 10 JBBE CC(=O)N1CCN(c2nc(=NCCN3CCOCC3)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)CC1 1871517922 JJJPERPLVYXPTE-UHFFFAOYSA-N 471.522 -0.220 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)NC[C@@H]1CCCO1)=C(N)O2 1865716803 JEMZNNPIJVGCRD-SMDDNHRTSA-N 457.443 -0.018 5 10 JBBE CN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccccc2[N+](=O)[O-])CC1 1865736896 QIWOVLGOIIFIHH-CQSZACIVSA-N 456.459 -0.539 5 10 JBBE O=C(Nc1nc(N2CCN(CCO)CC2)nn1[C@@H]1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1 1870015262 DQKYIHGFUWJPEB-MRXNPFEDSA-N 479.519 -0.088 5 10 JBBE O=C(N[C@@H](CO)C(=O)NCCC[C@@H]1CCS(=O)(=O)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1867832226 AKMJKHWHGJQUEZ-ABAIWWIYSA-N 458.449 -0.075 5 10 JBBE Cc1noc(CCCNC(=O)[C@H](CO)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1 1867789836 SCVLYUGREHXALX-HNNXBMFYSA-N 462.463 -0.037 5 10 JBBE COc1ccc([N+](=O)[O-])c(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N=c3nn[nH][nH]3)cc2)c1 1858678594 DIVBQVZLODJGSA-UHFFFAOYSA-N 476.431 -0.021 5 10 JBBE CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865718331 JMQILMFDHPOOJV-CQSZACIVSA-N 473.442 -0.016 5 10 JBBE COc1ccc(N=c2[nH]c(N(C)CCO)nc(=NCCCN3CCOCC3)[nH]2)cc1[N+](=O)[O-] 1871706505 GHIPDYKCPXFSCL-UHFFFAOYSA-N 462.511 -0.062 5 10 JBBE COCCN(CCOC)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865731392 OUPVYIOVERQNMI-HNNXBMFYSA-N 489.485 -0.192 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC[C@H]1CO)=C(N)O2 1865738326 BMMQDLDERSBVSH-FZMZJTMJSA-N 457.443 -0.330 5 10 JBBE NC(=O)C1CCN(c2nc(=NC(=O)c3ccc([N+](=O)[O-])cc3)n([C@H]3CCS(=O)(=O)C3)[nH]2)CC1 1870067674 RZCZGCKSYNRSDZ-HNNXBMFYSA-N 477.503 -0.078 5 10 JBBE O=C1C[C@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)CN1CCN1CCOCC1 1873016509 RDTNZJBNLIUYAR-ULQDDVLXSA-N 459.503 -0.117 5 10 JBBE Cc1cc([N+](=O)[O-])ccc1N1C(=O)C[C@H](N2CCN(c3nc4c([nH]3)c(=O)n(C)c(=O)n4C)CC2)C1=O 21315198 BBRUDPKLSHEWDV-HNNXBMFYSA-N 496.484 -0.369 5 10 JBBE C[C@@H](NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O 95705914 IGTPAHBLKQXTNA-CCKFTAQKSA-N 484.513 -0.702 5 10 JBBE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccccc2[N+](=O)[O-])CC1 1865731067 KELSHRSASUBEOD-OAHLLOKOSA-N 470.486 -0.149 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865739726 VDXLAHZMZHKZPA-KGLIPLIRSA-N 457.443 -0.330 5 10 JBBE CCN(CC)CCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871705462 KGAPBKLTOZOTFQ-UHFFFAOYSA-N 464.527 -0.080 5 10 JBBE CN(C)CCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865720441 AURWMUMGLDFQTB-HNNXBMFYSA-N 488.501 -0.150 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCN(c4ncccn4)CC3)nc(=NCCO)[nH]2)cc1[N+](=O)[O-] 1871708724 ZFZKYLMDVOWIQO-UHFFFAOYSA-N 468.478 -0.103 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCc1cnc[nH]1)=C(N)O2 1865724714 WBCILILDDYHKSW-AWEZNQCLSA-N 467.442 -0.231 5 10 JBBE Cc1nnc2sc(CCNC(=O)[C@H](CO)NC(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)nn12 1867797053 XKYHBWXWOVCHQR-LBPRGKRZSA-N 462.492 -0.082 5 10 JBBE CC(=O)N1CCN(c2nc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)n(C)n2)CC1 1869947941 CRTIZISDZWOVGP-UHFFFAOYSA-N 456.419 -0.374 5 10 JBBE CC(=O)N1CCN(c2nc(=NCCOCCO)[nH]c(=Nc3cccc([N+](=O)[O-])c3C)[nH]2)CC1 1871646091 XJSXSCGURIOBHK-UHFFFAOYSA-N 460.495 -0.235 5 10 JBBE CC(C)[C@H](NC(=O)CN)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](CCCNC(=N)N)C(N)=O 585669663 HDDNCNBZTRXWFL-HOCLYGCPSA-N 450.500 -0.856 5 10 JBBE Cc1c([N+](=O)[O-])cc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] 1861809858 RKLBYCIRVYXODH-PBHICJAKSA-N 451.436 -0.165 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC(O)CC1)=C(N)O2 1865732258 IRNUUXTXFHOEOK-AWEZNQCLSA-N 457.443 -0.330 5 10 JBBE O=C(O)CN(C(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@H]1CS(=O)(=O)C[C@H]1O 1866339891 FPWAPNCZTILMAK-QWHCGFSZSA-N 469.428 -0.958 5 10 JBBE CC1(CCNC(=O)[C@H](CO)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)OCCO1 1867793464 SBHIIKKLGRLGIG-HNNXBMFYSA-N 452.464 -0.209 5 10 JBBE O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(N2CCN(CCO)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1870016078 UALXVFYGWUUMOJ-MRXNPFEDSA-N 493.546 -0.159 5 10 JBBE COCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871707897 RIIDATWHHRAOKH-UHFFFAOYSA-N 462.511 -0.062 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCCCCO)=C(N)O2 1865727882 YUMAVRPIGZKTIX-AWEZNQCLSA-N 459.459 -0.034 5 10 JBBE CC(=O)N1CCN(c2ccc(C(=O)N3CCN4[C@@H](CNS4(=O)=O)C3)cc2[N+](=O)[O-])CC1 1156615619 XKAFXZXHMSEQKK-HNNXBMFYSA-N 452.493 -0.762 5 10 JBBE O=[N+]([O-])c1cccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCN3CCOCC3)[nH]2)c1 1871520968 STEZVNHFOLOHNH-UHFFFAOYSA-N 487.565 -0.384 5 10 JBBE COc1ccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N=c3nn[nH][nH]3)cc2)cc1[N+](=O)[O-] 1858674855 URWHQUAAHVYAIJ-UHFFFAOYSA-N 476.431 -0.021 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC[C@@H](CO)C1)=C(N)O2 1865736922 ILJAFAQNDGYETD-IUODEOHRSA-N 471.470 -0.082 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCC[C@@H]1CO)=C(N)O2 1865738327 BMMQDLDERSBVSH-RISCZKNCSA-N 457.443 -0.330 5 10 JBBE CC(=O)N(CCN)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865738397 UTESFLSFJXRETH-CYBMUJFWSA-N 458.431 -0.979 5 10 JBBE COc1ccc(N=c2[nH]c(N3CC(O)C3)nc(=NCCN3C(=O)CSC3=O)[nH]2)cc1[N+](=O)[O-] 1871708086 UTABYAFPPDZKKZ-UHFFFAOYSA-N 476.475 -0.336 5 10 JBBE O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)c1cc2c(ccc3ccccc32)oc1=O 1866289661 KNDCZWIPODEIMN-UHFFFAOYSA-N 468.422 -0.891 5 10 JBBE COc1ccc(N=c2[nH]c(N3CC(O)C3)nc(=NCCCN3CCOCC3)[nH]2)cc1[N+](=O)[O-] 1871706601 JNETWNDLIAWRDB-UHFFFAOYSA-N 460.495 -0.309 5 10 JBBE Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2OCc2ccccc2[N+](=O)[O-])c(=O)n1 206262488 ACPPMQCCCQMLHN-NMFUWQPSSA-N 458.320 -0.313 5 10 JBBE NC(=O)C[C@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)NCCc1ccc(S(N)(=O)=O)cc1 1861129500 HMWAONGQGUWRQF-JEJOPICUSA-N 489.510 -0.026 5 10 JBBE CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865718613 MHUHJQNPXRIROE-ZDUSSCGKSA-N 460.447 -0.930 5 10 JBBE Cc1c(N=c2[nH]c(N(CCO)CCO)nc(=NCCN3C(=O)CSC3=O)[nH]2)cccc1[N+](=O)[O-] 1871644408 ZXYUBOOUZZMQID-UHFFFAOYSA-N 492.518 -0.426 5 10 JBBE CC(=O)N(CCN)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865736354 BVAFXSYNFXAPLX-CYBMUJFWSA-N 458.431 -0.979 5 10 JBBE CC(=O)OC[C@@H]1O[C@H](n2c([N+](=O)[O-])nc3c(O)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O 888085805 QLINZTUHUNRZIM-AGSIJNCFSA-N 454.352 -0.654 5 10 JBBE CN(C)CCN(C(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)CN1CCNCC1 1873788472 MVEBBBJUDCCWQX-UHFFFAOYSA-N 474.518 -0.207 5 10 JBBE CN(C[C@@H](O)CNC(=O)[C@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 1867359409 APJIDTRKEWDNTL-WMZOPIPTSA-N 480.499 -0.517 5 10 JBBE Cc1c(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCN3CCOCC3)[nH]2)cccc1[N+](=O)[O-] 1871643350 BLRHHWVMOQAKQX-UHFFFAOYSA-N 487.565 -0.466 5 10 JBBE Cc1cc(C(=O)N=c2nc(N(CCO)CCO)[nH]n2[C@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-] 1869958671 DZMBYRLPGNUTDW-AWEZNQCLSA-N 468.492 -0.680 5 10 JBBE O=C(Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1 1869959642 XYPBBFZVENZPFS-CQSZACIVSA-N 454.465 -0.411 5 10 JBBE CC1(CCNC(=O)[C@@H](CO)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)OCCO1 1867793465 SBHIIKKLGRLGIG-OAHLLOKOSA-N 452.464 -0.209 5 10 JBBE O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1nc(N(CCO)CCO)nn1[C@@H]1CCS(=O)(=O)C1 1869959122 NPBLCSYJJDEFPM-WUTVXBCWSA-N 480.503 -0.011 5 10 JBBE COc1ccc(N2C[C@H](C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2=O)cc1[N+](=O)[O-] 1873016874 BIGPTAKJJDRBHR-MRXNPFEDSA-N 475.502 -0.041 5 10 JBBE Cc1c(N=c2[nH]c(N(CCO)CCO)nc(=NCCCN3CCCC3=O)[nH]2)cccc1[N+](=O)[O-] 1871641223 JHLDLCYSTZENHY-UHFFFAOYSA-N 474.522 -0.109 5 10 JBBE O=C(Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1)c1ccccc1[N+](=O)[O-] 1869959497 WTNTZYREVSTBGD-LBPRGKRZSA-N 454.465 -0.411 5 10 JBBE CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](C)C(N)=O 1933265871 XKQGKFHYELKJCW-QCQGSNGOSA-N 450.496 -0.206 5 10 JBBE O=C(O)CN(C(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 1866341693 XKEXBGIMVGVYAS-KGLIPLIRSA-N 469.428 -0.958 5 10 JBBE NC(=O)CC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861029454 ABMSCRDNJKURRT-MRXNPFEDSA-N 463.472 -0.078 5 10 JBBE CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865722246 NHVAOMUMAQQOET-CYBMUJFWSA-N 459.415 -0.406 5 10 JBBE C[N+](C)(CCCS(=O)(=O)O)CCOCCOCC[N+](C)(C)CCCS(=O)(=O)O 15774000 IAPCYLRXVUBLES-UHFFFAOYSA-P 450.620 -0.272 5 10 JBBE CN(C[C@H](O)CNC(=O)[C@@H](CO)NC(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1 1867361082 RGPMPBCDJFMGRK-HUUCEWRRSA-N 486.528 -0.455 5 10 JBBE O=C(O)CNC(=O)CNC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1 1858646869 LHVZVTXLDVKENF-UHFFFAOYSA-N 493.454 -0.287 5 10 JBBE COc1ccccc1[C@@H]1N[C@](CO)(C(=O)O)[C@@H]2C(=O)N(CCn3c([N+](=O)[O-])cnc3C)C(=O)[C@@H]12 247933232 CWUNVSXWYDJODS-JJDSTIRJSA-N 473.442 -0.130 5 10 JBBE CN(C)c1nc(CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)nc(N2CCOCC2)n1 1891094052 DRKIZHFATQLCQR-UHFFFAOYSA-N 470.446 -0.405 5 10 JBBE Cn1nc(N2CCN(CCO)CC2)nc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870014081 SGAOZZRDDKVHON-UHFFFAOYSA-N 458.435 -0.928 5 10 JBBE O=C(O)CN(C(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 1866341296 HSEBICLLIMJCLQ-CABCVRRESA-N 497.482 -0.178 5 10 JBBE NC(=O)C[C@H](NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2330596754 WZLZZPGNCGEQLV-SFHVURJKSA-N 489.510 -0.026 5 10 JBBE NC(=O)C[C@@H](NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 2330636308 UDRVIJHEHYXGJV-GOSISDBHSA-N 489.510 -0.026 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC(C(N)=O)CC1)=C(N)O2 1865730674 FJTMQZYIIPENPH-AWEZNQCLSA-N 484.469 -0.589 5 10 JBBE O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1 2331232055 NPBLCSYJJDEFPM-INIZCTEOSA-N 480.503 -0.011 5 10 JBBE COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC1CCN(c2cn(C)c(=O)n(C)c2=O)CC1 1891760010 SUKPQLZKAGKKJA-UHFFFAOYSA-N 453.477 -0.052 5 10 JBBE COc1cc(C(=O)Nc2nc(N3CC(O)C3)nn2[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC 1870003082 ALRQEWNFCLAWCE-SNVBAGLBSA-N 482.475 -0.004 5 10 JBBE COc1ccc(N=c2[nH]c(N3CCN(C)CC3)nc(=NCCN3CCOCC3)[nH]2)cc1[N+](=O)[O-] 1871706619 KGJQIOOGZLOHIO-UHFFFAOYSA-N 473.538 -0.128 5 10 JBBE COc1cc([C@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)c([N+](=O)[O-])cc1OC 3872304 FKXGYESXGMKAKC-LBPRGKRZSA-N 473.391 -0.405 5 10 JBBE N[C@H](CCC(=O)N[C@H](CSC(=O)OCc1ccccc1[N+](=O)[O-])C(=O)NCC(=O)O)C(=O)O 27978721 VAVAZZSGFTUJLL-VXGBXAGGSA-N 486.459 -0.158 5 10 JBBE O=C(Nc1nc(N(CCO)CCO)nn1[C@H]1CCS(=O)(=O)C1)c1cccc([N+](=O)[O-])c1 1869959641 XYPBBFZVENZPFS-AWEZNQCLSA-N 454.465 -0.411 5 10 JBBE COc1ccc(N2C[C@H](C(=O)N3CCN(CC(=O)N4CCN(C)CC4)CC3)CC2=O)cc1[N+](=O)[O-] 1873016996 GCZZQAVLIDZOOZ-QGZVFWFLSA-N 488.545 -0.126 5 10 JBBE Nc1nc2ncc(-c3[nH]nc(-c4n[nH]c(-c5cnc6nc(N)nn6c5)c4[N+](=O)[O-])c3[N+](=O)[O-])cn2n1 13642412 ZTQKRYMJCQYGGZ-UHFFFAOYSA-N 490.364 -0.010 5 10 JBBE CN1CCN(c2ccc(C(=O)N(CC(=O)O)[C@@H]3CS(=O)(=O)C[C@@H]3O)cc2[N+](=O)[O-])CC1 1866348438 ZDEQTGDPGATPOA-CVEARBPZSA-N 456.477 -0.969 5 10 JBBE CC[C@@H](NC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])C(=O)NCCC(=O)NCC(=O)OC 1867805520 PRXCSEFSANXDDZ-GFCCVEGCSA-N 454.436 -0.084 5 10 JBBE O=C(N[C@H](CO)C(=O)NCCC1OCCCO1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867788610 IIOYDYYRBFGQMN-OAHLLOKOSA-N 452.464 -0.209 5 10 JBBE O=C(N=c1nc(N2CCN(CCO)CC2)[nH]n1[C@H]1CCS(=O)(=O)C1)c1ccc([N+](=O)[O-])cc1 1870016261 WORCKVHCFPJIBF-INIZCTEOSA-N 479.519 -0.666 5 10 JBBE Cc1ccc([N+](=O)[O-])cc1N=c1nc(N2CCN(CCO)CC2)[nH]c(N2CCN(CCO)CC2)n1 1871732892 GZXUCHDFCNEPGG-UHFFFAOYSA-N 487.565 -0.518 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)N1CCC[C@H]1CO)=C(N)O2 1865739386 MKVZHRGFHSKIEL-SMDDNHRTSA-N 473.442 -0.624 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)NCCCNC=O)=C(N)O2 1865727379 HINBMDCWICPDJP-ZDUSSCGKSA-N 492.876 -0.408 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NCCCCCO)=C(N)O2 1865726601 NHURMYUUPFEOFN-AWEZNQCLSA-N 459.459 -0.034 5 10 JBBE CC(=O)OC[C@@H]1O[C@H](n2c([N+](=O)[O-])nc3c(O)nc(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O 888085804 QLINZTUHUNRZIM-AEHQLWAISA-N 454.352 -0.654 5 10 JBBE CCN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1865731587 UROFJMCZVGWHST-OAHLLOKOSA-N 486.485 -0.444 5 10 JBBE NC(=O)CC[C@@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O 247777860 YPGZFLBTPSTOOB-YPMHNXCESA-N 466.407 -0.577 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)NCCCNC=O)=C(N)O2 1865727378 HINBMDCWICPDJP-CYBMUJFWSA-N 492.876 -0.408 5 10 JBBE COc1ccc(C(=O)Nc2nc(N(CCO)CCO)nn2[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 1869958890 ISASMBUHJFEWTQ-CYBMUJFWSA-N 484.491 -0.402 5 10 JBBE COc1ccc(NC(=O)COc2cn(C[C@@H](C)O)c(CN(CCO)CCO)cc2=O)c([N+](=O)[O-])c1 1870696212 AYMGNSZBRUFCNM-OAHLLOKOSA-N 494.501 -0.050 5 10 JBBE COc1ccc(N2C[C@H](C(=O)N3CCN(CC(=O)NCCN(C)C)CC3)CC2=O)cc1[N+](=O)[O-] 1873016626 UWZHYCCJZLGKQK-MRXNPFEDSA-N 476.534 -0.222 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)NC[C@H]1CCCO1)=C(N)O2 1865716800 JEMZNNPIJVGCRD-BXUZGUMPSA-N 457.443 -0.018 5 10 JBBE COc1ccccc1[C@@H]1N[C@](CO)(C(=O)O)[C@H]2C(=O)N(CCn3c([N+](=O)[O-])cnc3C)C(=O)[C@H]21 247933234 CWUNVSXWYDJODS-VWXURSGXSA-N 473.442 -0.130 5 10 JBBE O=C(N[C@@H](CO)C(=O)NCC[C@H](O)CN1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1867833050 IPPCQHKCQWJIJE-IRXDYDNUSA-N 453.452 -0.053 5 10 JBBE Cn1cc(N2CCC(NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)c(=O)n(C)c1=O 1891364387 VOCOKIPLFSAJLM-UHFFFAOYSA-N 470.442 -0.627 5 10 JBBE COc1cc(C(=O)Nc2nc(N3CC(O)C3)nn2[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC 1870003081 ALRQEWNFCLAWCE-JTQLQIEISA-N 482.475 -0.004 5 10 JBBE Cn1nc(N2CCN(CCO)CC2)nc1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870013184 AIVYEJHHISSXCW-UHFFFAOYSA-N 486.489 -0.148 5 10 JBBE CCc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCNC(C)=O)[nH]2)cc1[N+](=O)[O-] 1871621588 SDRNULSJPMWPRD-UHFFFAOYSA-N 473.538 -0.408 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)NCCN1CCOCC1)=C(N)O2 1865723826 VKSKRAQORHVVNV-OAHLLOKOSA-N 486.485 -0.865 5 10 JBBE Cc1nnc2sc(CCNC(=O)[C@@H](CO)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn12 1867833270 KUINHWWRLGZRJQ-GFCCVEGCSA-N 464.420 -0.240 5 10 JBBE CN1CCN(C(=O)C2=C(N)Oc3c(c(=O)n(C)c(=O)n3C)[C@H]2c2ccccc2[N+](=O)[O-])CC1 1865736894 QIWOVLGOIIFIHH-AWEZNQCLSA-N 456.459 -0.539 5 10 JBBE CCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865718330 JMQILMFDHPOOJV-AWEZNQCLSA-N 473.442 -0.016 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C(C(=O)NC[C@H]1CCCO1)=C(N)O2 1865716904 LEGQHUZWEOIPPV-RISCZKNCSA-N 473.442 -0.312 5 10 JBBE CN1CCN(C(=O)CN2CCN(C(=O)CCCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)CC1 1873789993 MELQYPUJNPYKDX-UHFFFAOYSA-N 486.529 -0.111 5 10 JBBE NC(=O)CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861029453 ABMSCRDNJKURRT-INIZCTEOSA-N 463.472 -0.078 5 10 JBBE Cn1nc(N2CCC(C(N)=O)CC2)nc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870065534 HCTVZXHDQJYISB-UHFFFAOYSA-N 456.419 -0.340 5 10 JBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCC[C@H]1CO)=C(N)O2 1865739725 VDXLAHZMZHKZPA-KBPBESRZSA-N 457.443 -0.330 5 10 JBBE O=[N+]([O-])c1cc(N=c2[nH]c(N(CCO)CCO)nc(=NCCN3CCOCC3)[nH]2)ccc1Cl 1871575887 USOZEPHYFAGXDV-UHFFFAOYSA-N 482.929 -0.444 5 10 JBBE O=[N+]([O-])c1cc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCO)[nH]2)ccc1Cl 1871576347 OVSLKRKPDDRWPP-UHFFFAOYSA-N 452.903 -0.071 5 10 JBBE COc1c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc2c(=O)oc3c4c(cc5c(=O)oc1c2c35)OCO4 2333224540 MSBCRZZTWJVLJV-LGUPVKAZSA-N 490.373 -0.594 5 10 JBBE CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@@H](C)C1 1642013440 QRNARCMVDIYGHB-HNNXBMFYSA-N 453.521 -0.020 5 10 JBBE