smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)sc2c1CCCC2 2845152 OUPXUYNAGCVVKE-UHFFFAOYSA-N 495.579 3.425 5 50 JGBA N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 4003878 INOFLMNTNXKLHS-UHFFFAOYSA-N 477.933 3.058 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1N1CCOCC1 8385455 QPTGYRQBEKPKLF-UHFFFAOYSA-N 482.562 3.096 5 50 JGBA COc1ccc(S(=O)(=O)N(C(C)=O)c2ccc(OC(C)=O)c3ccccc23)cc1[N+](=O)[O-] 8829884 ODWYCSNXCTXGLE-UHFFFAOYSA-N 458.448 3.424 5 50 JGBA CC(C)[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1)C(=O)O 12381998 VAEQQORQZGZDRV-ZKTNYTPDSA-N 490.310 3.354 5 50 JGBA CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])CC1 16393751 MTVJEKAEFGXFEB-UHFFFAOYSA-N 475.958 3.434 5 50 JGBA O=c1/c(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)sc2nc3ccccc3n12 9042843 GSCLCPCUFQZACE-UYRXBGFRSA-N 479.495 3.133 5 50 JGBA CN1CCN(c2cc(N3CCN(C(=O)c4cc(F)c(F)cc4Cl)CC3)c([N+](=O)[O-])cc2F)CC1 16225659 SXKBNTDHGYXEGD-UHFFFAOYSA-N 497.905 3.380 5 50 JGBA COc1ccc(/C=C/C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCC1 6076717 PZWBHECVJOUYGV-PKNBQFBNSA-N 488.518 3.217 5 50 JGBA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229609375 RSMMQWYWDHQFQF-BJESRGMDSA-N 466.453 3.356 5 50 JGBA COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 18245057 NKVNZNZVDVIDAL-PMACEKPBSA-N 465.462 3.019 5 50 JGBA COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9637232 CPYOFVHKTOLOAJ-OAQYLSRUSA-N 464.482 3.047 5 50 JGBA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 248328246 BHHKDNBRFKGAJY-LYXWCMDISA-N 480.908 3.296 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 1759372 HHWFQRNCILLGMI-ZMUHTPIZSA-N 483.933 3.360 5 50 JGBA O=C(c1ccc(Br)cc1)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 4133757 PFCUQAVLWSTWOB-UHFFFAOYSA-N 493.333 3.295 5 50 JGBA O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(Cl)cc1 229901453 PKJIPIZXNZKINJ-AVRDEDQJSA-N 454.870 3.433 5 50 JGBA CN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2[N+](=O)[O-])CC1 9720431 YVDBPDOVKDNUGY-UHFFFAOYSA-N 495.605 3.011 5 50 JGBA COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13154106 CNGPYJSDAKZHAF-UHFFFAOYSA-N 499.501 3.444 5 50 JGBA COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)CNc1ccc(Cl)cc1[N+](=O)[O-] 8398962 FMQBCCSWISTOPC-NSHDSACASA-N 451.867 3.461 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8398728 UMMSOLPPKNWVPA-RJKLFALQSA-N 475.526 3.372 5 50 JGBA CCCOc1c(I)cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OCC 9234835 PVZOJKPVYZUZRF-AATRIKPKSA-N 487.250 3.346 5 50 JGBA C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]12 247989873 AALPIVGVOKXZLY-NOIAWWCKSA-N 484.896 3.056 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12 100662448 AINLDDVHMMTZDO-UHFFFAOYSA-N 453.502 3.203 5 50 JGBA in-vivo CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1Cl 4508989 QJYVCACTPRKAJX-YWFITGJYSA-N 483.933 3.360 5 50 JGBA O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1 18141107 HYBABMVNEUQVHP-IRXDYDNUSA-N 467.865 3.440 5 50 JGBA O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 104268174 FKQXHSGGLZJAFP-AFXVXQJMSA-N 466.453 3.356 5 50 JGBA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O 8396331 WJUHGSWQLOKYPO-UJFYRASASA-N 459.436 3.389 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(C[C@H]4CCCO4)c3nc12 135858485 IOBSCCLZUBBZDP-IEBWSBKVSA-N 457.534 3.107 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3CCC[C@H]3[C@@H]2C1=O 245327741 PVYHLQMIDHACIG-KNTRFNDTSA-N 469.881 3.092 5 50 JGBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 2858544 GACOFMWRVFBGDG-UHFFFAOYSA-N 455.492 3.133 5 50 JGBA COc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)n2C)c([N+](=O)[O-])c1 9601540 MTVIABDPDSANQG-UHFFFAOYSA-N 456.484 3.088 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1NC1CC1 9009667 ZXXRGLSSLIMMKD-UHFFFAOYSA-N 481.372 3.443 5 50 JGBA Nc1cccc(C(=O)[C@@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1 100742322 WQUGNUJNXOXSSG-SIKLNZKXSA-N 459.414 3.095 5 50 JGBA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229857350 TVQXIVJSTFMHRN-BJESRGMDSA-N 484.443 3.495 5 50 JGBA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 1749610 NDOHQNCPAMAMBR-WLJFKGHSSA-N 493.541 3.104 5 50 JGBA C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@H]3O[C@@H]([C@@H](C)O)[C@H](O)[C@H]3O)c21 101732511 XCWHINLKQMCRON-UCDARZNSSA-N 494.496 3.008 5 50 JGBA biogenic,in-vitro O=[N+]([O-])c1cccc(Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N3CCOCC3)n2)c1 754258 ZKJGPCZNMJNSEX-UHFFFAOYSA-N 468.314 3.232 5 50 JGBA biogenic COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 1155404 LXYOOJBBSYLWAI-OAQYLSRUSA-N 463.450 3.257 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 659842 WBABKZXOOOXJBW-UHFFFAOYSA-N 498.536 3.278 5 50 JGBA COC(=O)c1cn(C(=O)CCCN(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12 2863155 MEKPRGVKXIWYKY-UHFFFAOYSA-N 459.480 3.077 5 50 JGBA COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)cc1 230027337 BXGRRDAMTIFNNK-BHDDXSALSA-N 473.441 3.433 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 1814476 UMMSOLPPKNWVPA-AWXDTPSPSA-N 475.526 3.372 5 50 JGBA O=C(NC1(Cc2ccccc2)CCOCC1)NS(=O)(=O)c1cccc(Br)c1[N+](=O)[O-] 2325841535 YUYJBGZSVMNQEO-UHFFFAOYSA-N 498.355 3.137 5 50 JGBA O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(F)cc1 18245051 GZELVHYNZOHHMS-OALUTQOASA-N 453.426 3.149 5 50 JGBA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239248074 XZPDBALEIIYFAU-ZFGLVRGFSA-N 457.486 3.198 5 50 JGBA COc1ccc(C(=O)[C@H](OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1 1163239 OOEWCINYRCWBQB-HSZRJFAPSA-N 474.425 3.367 5 50 JGBA CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 248196037 POLLIXAPEISBHW-VSCPTIONSA-N 475.501 3.135 5 50 JGBA CCOc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 2987665 KBUXPENXFCEQNH-UHFFFAOYSA-N 477.232 3.178 5 50 JGBA Cc1c(Br)c([N+](=O)[O-])nn1[C@@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 16448581 WFSNXMZAYJSJOS-QMMMGPOBSA-N 456.322 3.101 5 50 JGBA CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 6286589 FGWGHOVFWCQTJR-UHFFFAOYSA-N 452.540 3.314 5 50 JGBA CC(=O)OCCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCC(C)C)cc1 12382349 ZIKMBWBVWPZKJA-HZHRSRAPSA-N 483.521 3.470 5 50 JGBA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 229976571 RSMMQWYWDHQFQF-ODAXIHTASA-N 466.453 3.356 5 50 JGBA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 245255025 DRNYDDWCKMAVEX-GPDNFFQDSA-N 487.512 3.232 5 50 JGBA CC(=O)Oc1ccccc1-c1nc2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2n1 9302071 OKYYHQTWYPEKRV-UDWIEESQSA-N 474.454 3.459 5 50 JGBA CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=S)N(C3CC3)C2=O)[C@H]1c1ccccc1 249683494 CVEMJILOHWSCIO-AUSIDOKSSA-N 450.520 3.111 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 2991509 WQLJJCVXUYGZJV-UHFFFAOYSA-N 475.548 3.433 5 50 JGBA CN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(C(N)=S)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 141983491 MTLKWVAEKUUQMK-PHMAEESISA-N 452.496 3.105 5 50 JGBA COc1cc(NC(=O)c2ccco2)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OC 1875390360 GNLSJZHHGGXKMH-UHFFFAOYSA-N 480.477 3.420 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)c(C)c1)S(C)(=O)=O 2886573 YQDVBIGNZXBHKI-UHFFFAOYSA-N 472.317 3.079 5 50 JGBA N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 100679394 WIYFOBPFBNWFQQ-UHFFFAOYSA-N 463.541 3.344 5 50 JGBA O=C(CNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 1846918 RIFJNSIOHBGWER-UHFFFAOYSA-N 470.459 3.092 5 50 JGBA O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1875255181 MRIZJTXXTFFKDF-DENIHFKCSA-N 475.472 3.333 5 50 JGBA O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 226355376 ALBWRWVEOLCMFT-OZVIIMIRSA-N 481.355 3.362 5 50 JGBA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCCN21 245247243 SNEZOXROAPVRQK-GSRZOBFVSA-N 480.908 3.296 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc2ccccc12 1172258 OHPKGWLGQJNABS-DUBROFONSA-N 489.509 3.453 5 50 JGBA COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16293408 LZPYJRBZJXUTNS-UHFFFAOYSA-N 472.425 3.161 5 50 JGBA CCN1CCN(c2cc(N(C)C(=O)N3CCc4cc(N5CCCC5=O)ccc43)cc([N+](=O)[O-])c2)CC1 1875334640 XLGKDAZPYPJOIU-UHFFFAOYSA-N 492.580 3.482 5 50 JGBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1cccs1 16393988 KMGHSKDFNWHZEP-UHFFFAOYSA-N 459.597 3.484 5 50 JGBA O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1cccc([N+](=O)[O-])c1 1154659 BUMOSSVHBFNPNZ-UHFFFAOYSA-N 487.465 3.339 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCc4ccccc4)c3nc12 100088301 DGDJPNFRJHLNOU-UHFFFAOYSA-N 464.529 3.005 5 50 JGBA Cc1c(C)[n+]([O-])c([C@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587487 HKQUPXAXKSPYQN-HXUWFJFHSA-N 479.489 3.279 5 50 JGBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(C[C@@H]4CCCO4)c3nc12 100675156 XWPQPTMRKSNQGH-INIZCTEOSA-N 484.965 3.102 5 50 JGBA O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 100398495 HYBABMVNEUQVHP-IAGOWNOFSA-N 467.865 3.440 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1cccc([N+](=O)[O-])c1 239434003 YWJQZQPBHWXVJN-AEZRXPCCSA-N 472.453 3.192 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 245226113 IPEGQBFRBNFJRQ-BQLROHOASA-N 472.453 3.192 5 50 JGBA O=[N+]([O-])c1ccc(F)c(N(CS(=O)(=O)c2ccccc2)CS(=O)(=O)c2ccccc2)c1 2758550 WROAPRJOYCWPIH-UHFFFAOYSA-N 464.496 3.403 5 50 JGBA Cn1cnnc1Sc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] 9971826 SGJNEMGQUPZQKR-UHFFFAOYSA-N 458.931 3.490 5 50 JGBA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 43759557 WWVKCDGEUZEJQU-WVWKGNOCSA-N 493.541 3.104 5 50 JGBA O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 4199881 UBTHPQRFRMYEDR-NRFANRHFSA-N 455.467 3.488 5 50 JGBA biogenic,in-vitro COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 101226053 YIXYHEGQMKAEQE-XGHQBKJUSA-N 473.551 3.412 5 50 JGBA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1OC 727678 DFKWDSIPJBMRBR-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA COc1cccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1154050 QBGJGXYNTGDLAG-OAQYLSRUSA-N 488.452 3.237 5 50 JGBA O=C(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 3879209 WAVAGTKOBQCBON-UHFFFAOYSA-N 456.458 3.358 5 50 JGBA O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cccc([N+](=O)[O-])c1 2842049 PYRUMWKVFWJZOQ-UHFFFAOYSA-N 482.543 3.473 5 50 JGBA COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 15163356 YDMVCOKGZWTGOC-UHFFFAOYSA-N 469.519 3.424 5 50 JGBA COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 101226056 YIXYHEGQMKAEQE-FIKGOQFSSA-N 473.551 3.412 5 50 JGBA C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@H]2[C@@H](C)O1 248056586 YUIRQXJSEOGENO-LLHUAEEESA-N 484.896 3.056 5 50 JGBA CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c([N+](=O)[O-])c1 6149063 FLFDWEIYVNJOOG-HUUCEWRRSA-N 463.512 3.044 5 50 JGBA CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(SC)c1 9234643 CZSAAATVJCUHAV-VQHVLOKHSA-N 498.517 3.280 5 50 JGBA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c2cccnc12 1427437 JFUVCQWZWYIUMY-UHFFFAOYSA-N 470.507 3.191 5 50 JGBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1 8916915 XCLFDWHDQWQQEL-IBGZPJMESA-N 460.556 3.005 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1ccco1 9087395 MPZPXAYZRQOJIG-UHFFFAOYSA-N 460.487 3.450 5 50 JGBA CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])NCCSCc2ccc(CN(C)C)o2)o1 8385570 VTVSRHZKBPARSF-UHFFFAOYSA-N 497.687 3.417 5 50 JGBA in-vitro COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]3[C@@H]2C1=O 217578962 PVYHLQMIDHACIG-TTYHFUOFSA-N 469.881 3.092 5 50 JGBA O=C(Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1ccco1 10035079 YDKZRHDDKJWPBK-UHFFFAOYSA-N 495.517 3.404 5 50 JGBA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 2841398 JZFLUPQDWYTRMR-UHFFFAOYSA-N 454.512 3.001 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]12 101876707 LRSVEBUXJAZFKS-NHRGSCSFSA-N 460.442 3.336 5 50 JGBA O=C(N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2 16399492 FTXHMGOAGUIESH-UHFFFAOYSA-N 472.561 3.436 5 50 JGBA O=C(CN1CCN(C2CCCC2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F 22515639 BYDKKIQYYRORCX-UHFFFAOYSA-N 469.517 3.485 5 50 JGBA CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]23)cc1 248196038 POLLIXAPEISBHW-XCBFCAQUSA-N 475.501 3.135 5 50 JGBA COc1ccc2nc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2c1 9892787 QDWSVVAUJDSFKR-UHFFFAOYSA-N 473.536 3.177 5 50 JGBA O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 1138118 KPQUNKLTAWIUHQ-UHFFFAOYSA-N 489.497 3.329 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 8809393 HHWFQRNCILLGMI-BUDOKORBSA-N 483.933 3.360 5 50 JGBA COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 101270767 NKVNZNZVDVIDAL-WOJBJXKFSA-N 465.462 3.019 5 50 JGBA CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 16383227 XWOVDVLONAIALL-GOSISDBHSA-N 455.534 3.227 5 50 JGBA O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 4144134 IANUYJBASOIOGK-UHFFFAOYSA-N 475.343 3.156 5 50 JGBA Cc1ccc([C@H](OC[C@H](O)CN[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 253993083 DJKJEDRVBXWITK-VEYUFSJPSA-N 466.534 3.054 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1 2704237 ONEMLECLZOJZOV-DPWKNNTCSA-N 469.544 3.157 5 50 JGBA CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21 1904137 AAFJSYHEMHKJHV-UHFFFAOYSA-N 486.981 3.350 5 50 JGBA COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 17988943 PNJBJLPWFNICHF-WOJBJXKFSA-N 465.462 3.019 5 50 JGBA O=C(NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 2852343 QUMOKNWWKGAQBU-UHFFFAOYSA-N 484.559 3.243 5 50 JGBA COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1Cl 2861311 MVSFKZQHRZFCNO-UHFFFAOYSA-N 453.904 3.296 5 50 JGBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 15885091 MLBGWRPXELESLA-YTMAHBJJSA-N 473.485 3.486 5 50 JGBA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 138100690 BHHKDNBRFKGAJY-YDLHNXBPSA-N 480.908 3.296 5 50 JGBA Cc1cc(Br)cc(C)c1N1CCC[C@H](NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C1=O 2325826497 CMOMBRJDGXWZNY-INIZCTEOSA-N 478.347 3.218 5 50 JGBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 15835984 LWXNDAGSTXLAHN-UHFFFAOYSA-N 494.573 3.135 5 50 JGBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(C(F)(F)F)nn1C 20214592 CBYAUDCIIWYTIO-UHFFFAOYSA-N 455.422 3.356 5 50 JGBA CC(=O)c1cccc(NC(=O)C(=O)[C@H]2C(=O)N(C(=O)c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1 100742093 IUAQFCXQOHHISQ-NRFANRHFSA-N 498.451 3.008 5 50 JGBA COc1cc(NC(=O)c2nn(C)cc2[N+](=O)[O-])cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2807111 RKETYBZHJWTOAZ-UHFFFAOYSA-N 450.860 3.075 5 50 JGBA Cc1cc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)ccc1Br 2881749 SJRRQOPGEUWOCT-UHFFFAOYSA-N 456.318 3.379 5 50 JGBA COc1ccccc1CNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 8935248 MIKSTOSSNIHOIC-UHFFFAOYSA-N 455.492 3.115 5 50 JGBA O=c1/c(=C\c2cccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)sc2nc3ccccc3n12 15746026 RPJZUUIDNFJAMO-UDWIEESQSA-N 479.495 3.133 5 50 JGBA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 9262127 HFCSLAKISSAMQR-AWEZNQCLSA-N 484.538 3.262 5 50 JGBA CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1 11565635 BYGOUISQRAWWKX-UHFFFAOYSA-N 453.451 3.452 5 50 JGBA CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(OC)cc1 3623166 RYCNGQHLVOJQQY-GOSISDBHSA-N 470.434 3.143 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1 239105266 IDJSWJZDTPYAHS-UCHKQQSZSA-N 472.453 3.192 5 50 JGBA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1C 2996573 SXRUZFNJYAEWKS-UHFFFAOYSA-N 465.509 3.445 5 50 JGBA O=C(O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 13324008 FKKSBXOUJHIMBA-UONOGXRCSA-N 477.926 3.414 5 50 JGBA CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCCCC2)cc1 16285893 BPVQOHDXXHLKHY-UHFFFAOYSA-N 454.483 3.448 5 50 JGBA CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2C1=O 2880190 IGNHONJCTHAYDL-UHFFFAOYSA-N 450.432 3.207 5 50 JGBA O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc([N+](=O)[O-])cc1C(=O)NC1CCCCC1)C2=O 16399548 YLRCNPUQARKFPB-UHFFFAOYSA-N 480.477 3.064 5 50 JGBA COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 17986935 RMQQXSRLDWMJQB-QZTJIDSGSA-N 464.430 3.099 5 50 JGBA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc([N+](=O)[O-])cc1 8671540 WLRIYZCEELRCKN-UHFFFAOYSA-N 467.511 3.091 5 50 JGBA aggregator N=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)S1 15746174 HISBKVRSAWXPDQ-ZSOIEALJSA-N 484.309 3.264 5 50 JGBA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 13324010 FKKSBXOUJHIMBA-KBPBESRZSA-N 477.926 3.414 5 50 JGBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3CCC[C@H]3[C@@H]2C1=O 245329479 ZKVONUSPGCQWCG-LEAZDLGRSA-N 469.881 3.092 5 50 JGBA COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccccc1I 15821922 ZUZULBLUTVUSHM-UHFFFAOYSA-N 457.249 3.335 5 50 JGBA COc1ccc(CCn2c(=N)c(C(=O)NC3CCCC3)cc3c(=O)n4ccccc4nc32)cc1OC 13749566 JDNZJQWVFHLVGG-UHFFFAOYSA-N 487.560 3.061 5 50 JGBA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1 16700697 KPFBDUZYVNBHOV-BUDOKORBSA-N 483.571 3.404 5 50 JGBA CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(C)cc1 8753519 HQPBCXLSLORVOA-SFHVURJKSA-N 454.435 3.443 5 50 JGBA O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(O)cc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137836341 HTIGCRRTALNJER-PCCBWWKXSA-N 476.401 3.260 5 50 JGBA COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc([N+](=O)[O-])c1 2827872 VNYVFJYLCSGVGU-UHFFFAOYSA-N 483.502 3.155 5 50 JGBA O=c1/c(=C\c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)sc2nc3ccccc3n12 15746019 DSWKZQYMQYZPFS-UDWIEESQSA-N 479.495 3.133 5 50 JGBA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16391953 PXILFVOIAIMZOO-AWEZNQCLSA-N 484.538 3.262 5 50 JGBA N=c1c(S(=O)(=O)c2ccccc2)c2[nH]c3ccccc3nc-2n1NC(=O)c1ccc([N+](=O)[O-])cc1 334158450 OYAVKKBIVCMWAS-UHFFFAOYSA-N 488.485 3.074 5 50 JGBA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2867049 CCQHYHYTUASEIZ-UHFFFAOYSA-N 484.538 3.435 5 50 JGBA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 2867051 WROKBCDCKQPAGI-OAHLLOKOSA-N 498.565 3.191 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1Cl 4508986 QJYVCACTPRKAJX-VOMPUTFMSA-N 483.933 3.360 5 50 JGBA COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O 8396334 WJUHGSWQLOKYPO-LKBVRNOZSA-N 459.436 3.389 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1/C=C/c1ccccc1 8818889 VNQDIOAVTDNXCZ-PIDGTXNJSA-N 475.526 3.372 5 50 JGBA CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(N)c([N+](=O)[O-])c2)c1 225529839 DMJSDIBGJICXHF-UHFFFAOYSA-N 456.480 3.020 5 50 JGBA COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccco2)cc1OC 9058705 PGPRTLGUVOKYIQ-UNOMPAQXSA-N 451.435 3.292 5 50 JGBA N=C1NC(=O)/C(=C/c2cc(Br)ccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1 9056890 QNWCVLJZBJYESJ-ZSOIEALJSA-N 484.309 3.264 5 50 JGBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 16156545 VNNBSTILHACINX-UHFFFAOYSA-N 498.536 3.278 5 50 JGBA COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@H](C)[C@H](O)[C@](C)(O)[C@@H]3O)ccc(O)c12 95631340 BJPYMDSMDBCKEP-WVZOUDHNSA-N 496.512 3.063 5 50 JGBA biogenic,in-vitro O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc([C@@H]2CCCO2)s1 1904041 MGCGOTLCISZGQO-AWEZNQCLSA-N 459.484 3.093 5 50 JGBA COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(OC)c1 8398182 IBTUWIXDBCWXDD-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-] 881984 FVKCKWDAELEESZ-UHFFFAOYSA-N 450.904 3.220 5 50 JGBA aggregator CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 1804171 CCOIJSWJQINUQF-SQWSFHKJSA-N 483.933 3.360 5 50 JGBA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]3CCCN23)cc1 245329075 XMUPEQLYMANZPM-MDNKFWRPSA-N 453.882 3.392 5 50 JGBA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 20364028 SKOCBKWSBBOSBC-FQEVSTJZSA-N 469.881 3.232 5 50 JGBA Cc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 100129406 VYTMJNVQMXNQCM-IBGZPJMESA-N 462.428 3.376 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239439322 ZTOUCCVWYACNCQ-HXWZHSPTSA-N 457.486 3.198 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1cccnc1 9315815 YZBSYDKMRINIJI-UHFFFAOYSA-N 471.514 3.252 5 50 JGBA COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@@H]1c1ccccc1[N+](=O)[O-] 12377972 HIRQXZJITCHCLY-OAQYLSRUSA-N 464.482 3.047 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8742712 AZFWKBYJKONFBB-YWFITGJYSA-N 483.933 3.360 5 50 JGBA CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccccc3)C=C2C(=O)OC)cc([N+](=O)[O-])c1O 35877084 COVIKZDDZQNWQH-UHFFFAOYSA-N 468.462 3.412 5 50 JGBA O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1875255182 MRIZJTXXTFFKDF-KNQAVFIVSA-N 475.472 3.333 5 50 JGBA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)c1C 1749343 VZBBZIKHSRDCDZ-UHFFFAOYSA-N 465.509 3.445 5 50 JGBA O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(F)cc1 18245049 GZELVHYNZOHHMS-KDURUIRLSA-N 453.426 3.149 5 50 JGBA O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1cccc([N+](=O)[O-])c1 1140231 FMOABCNKHFNXJG-UHFFFAOYSA-N 454.402 3.228 5 50 JGBA COC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCCC2 845119 BWTKHVKHLBPSSD-UHFFFAOYSA-N 457.306 3.228 5 50 JGBA Cc1nn(CC(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c(C)c1[N+](=O)[O-] 8456242 RXVVPXUTZVTPBX-UHFFFAOYSA-N 487.582 3.294 5 50 JGBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3[N+](=O)[O-])cc2)n1 4647264 OVSCYRWQZNESIX-OAHLLOKOSA-N 471.495 3.208 5 50 JGBA Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 2844588 GXOQZKKQXFGJRV-UHFFFAOYSA-N 496.545 3.238 5 50 JGBA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 9138267 YBPLJULIMDRHCM-UZLBHIALSA-N 457.483 3.094 5 50 JGBA COc1ccccc1CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 839667 JTCCRAWUEZKSNQ-UHFFFAOYSA-N 455.492 3.115 5 50 JGBA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 1123812 CMCDXAXGWHHGOY-UHFFFAOYSA-N 468.462 3.325 5 50 JGBA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 2298035 MYJFPEZEIOFBBQ-WLJFKGHSSA-N 493.541 3.104 5 50 JGBA COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1[N+](=O)[O-] 1173507 GRKHFZJNYLIULY-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)NC[C@H]2CCCO2)CC1 1117544 YGGHNYCKEXFSFK-CYBMUJFWSA-N 468.988 3.274 5 50 JGBA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 2881625 RMDKUJOBHMNQGE-CYBMUJFWSA-N 455.496 3.198 5 50 JGBA COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1OC 9161150 KUBXCWSGZVEJMQ-UHFFFAOYSA-N 490.582 3.113 5 50 JGBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cc2ccccc2o1 16425246 KUQZAWNMIHKBAA-UHFFFAOYSA-N 495.561 3.015 5 50 JGBA O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1 226939092 NATCCOPVGBHQHE-PCCBWWKXSA-N 459.414 3.344 5 50 JGBA Cc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 18142882 VYTMJNVQMXNQCM-LJQANCHMSA-N 462.428 3.376 5 50 JGBA O=C(CNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1)OCc1ccccc1 8738002 DIZIAKIAFLKRJQ-PXLXIMEGSA-N 459.458 3.225 5 50 JGBA CC(C)[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1)C(=O)O 12381997 VAEQQORQZGZDRV-RLGUWMIQSA-N 490.310 3.354 5 50 JGBA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245256361 PRDJUGWKWSACQP-MLCQCVOFSA-N 475.501 3.090 5 50 JGBA COc1ccc(C(=O)[C@@H](NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c2oc(C)cc(=O)c2O)cc1 1772491255 DJNGZUOZEAHOMZ-JOCHJYFZSA-N 498.488 3.344 5 50 JGBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1 9601761 HDTYKSOMKNWQDO-UHFFFAOYSA-N 467.551 3.421 5 50 JGBA O=c1c2cc(I)ccc2nc(/C=C/c2cccc([N+](=O)[O-])c2)n1CCO 16115084 YREVJLMULKWTEB-QPJJXVBHSA-N 463.231 3.072 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 2978590 GVSIOCASZQLUIJ-UHFFFAOYSA-N 455.448 3.127 5 50 JGBA CC(=O)Nc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 12379655 IBKGQEDRVDLCCT-UHFFFAOYSA-N 468.491 3.387 5 50 JGBA COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 853198 LVFOUKAULSQASE-UHFFFAOYSA-N 477.539 3.210 5 50 JGBA COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)ncn1 2996319 SFZRREQLUCLYJB-UHFFFAOYSA-N 463.859 3.100 5 50 JGBA CC(C)(C)c1ccc(C(=O)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]23)cc1 169616191 POLLIXAPEISBHW-SBZFUYPRSA-N 475.501 3.135 5 50 JGBA COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1[N+](=O)[O-] 100795629 YSUUEFUVIQSZLK-YKTUVVHCSA-N 478.457 3.179 5 50 JGBA CCOCCCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100811374 UGJINWMKJNWTIK-GOSISDBHSA-N 459.550 3.355 5 50 JGBA COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 1111417 VXQSTZDVYGNWIW-UHFFFAOYSA-N 468.462 3.325 5 50 JGBA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)c1 1155212 AQSWWQULNUTLHU-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 8687427 LHJIVHDHHDSLEY-UHFFFAOYSA-N 491.522 3.205 5 50 JGBA O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1 239274685 AOMAACJHLDXTGQ-QKFIJCJASA-N 555.499 3.454 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@H]12 101875603 LAVOLJQNGIUJPS-NHRGSCSFSA-N 460.442 3.336 5 50 JGBA COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 245226374 UNINJUMDLVLZPJ-CCDNWQPMSA-N 487.512 3.206 5 50 JGBA COc1ccc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 870059 SGSXNMLCCOQWEF-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc2ccccc12 1172256 OHPKGWLGQJNABS-QUYTYNJFSA-N 489.509 3.453 5 50 JGBA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CC[C@@H](C)C3 2780165 OKNBBKMDZPNZHW-LLVKDONJSA-N 468.495 3.021 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 239439324 ZTOUCCVWYACNCQ-ZFGLVRGFSA-N 457.486 3.198 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-] 100744681 AFYDRWOTDWEBLB-QDGJQWLKSA-N 460.442 3.254 5 50 JGBA O=C(Nc1ccccc1[N+](=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 16134064 PWALJXRCDDFTEV-FQEVSTJZSA-N 460.402 3.349 5 50 JGBA CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1 15746122 BBNAKYQCUWPKCG-UHFFFAOYSA-N 470.501 3.126 5 50 JGBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c([N+](=O)[O-])c2)cc1 101203514 PLNOMQDJKYLXTC-ZMMDUFCOSA-N 490.516 3.465 5 50 JGBA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16391956 PXILFVOIAIMZOO-CQSZACIVSA-N 484.538 3.262 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1 16699993 QZBOEGDMEDPLPS-GTENMVSRSA-N 469.544 3.157 5 50 JGBA C[C@@H](CNC(=O)Cc1nn(C)cc1[N+](=O)[O-])n1cc(-c2ccc(-c3ccccc3)s2)nn1 1875361318 ROLPSQQKSGAUIA-AWEZNQCLSA-N 451.512 3.235 5 50 JGBA Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3CCCN3CCOCC3)cc2)c(C)c1[N+](=O)[O-] 20028616 HAUBFCFMKMBESL-UHFFFAOYSA-N 457.560 3.100 5 50 JGBA CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 9138264 YBPLJULIMDRHCM-OXJNMPFZSA-N 457.483 3.094 5 50 JGBA CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 16426189 GARBNUXVSHWJBC-UHFFFAOYSA-N 482.610 3.464 5 50 JGBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCCO2 1146081 PJKWZACWVWAQMW-UHFFFAOYSA-N 469.475 3.200 5 50 JGBA COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])cc1OC 2734703 AGRLWHMCVOWRFM-UHFFFAOYSA-N 464.481 3.122 5 50 JGBA CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)cc1C(=O)O 16264901 CYCAVQMTHISSRW-XDJZYPBNSA-N 498.447 3.095 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2992500 LWZIVCAZBIIBRY-JVCXIRSZSA-N 485.543 3.021 5 50 JGBA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCCN21 245328266 USJBZSAYAXICMV-XMODTWTHSA-N 480.908 3.296 5 50 JGBA O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 16267321 WLRSEVLGCSEBAZ-WKRCLWGVSA-N 474.454 3.379 5 50 JGBA COc1cc(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCC(C)C 13322841 SVIOMWYCHVLHNQ-UHFFFAOYSA-N 463.556 3.145 5 50 JGBA COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)cc1[N+](=O)[O-] 101671867 YSUUEFUVIQSZLK-ZYNNUQKQSA-N 478.457 3.179 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 5943909 BHKWKRFEYIARFV-UHFFFAOYSA-N 460.434 3.353 5 50 JGBA CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1 8834669 OIIZMUAIVUKMBT-QGZVFWFLSA-N 485.405 3.042 5 50 JGBA COc1ccc(Cl)cc1N(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 13371858 YWUDDXBLVCAIIA-MRXNPFEDSA-N 497.957 3.056 5 50 JGBA O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)nc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1775984115 HVKWBGHDDGVXAQ-UHFFFAOYSA-N 486.937 3.438 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCC([C@@H]2CCCN(C(=O)C(F)(F)F)C2)CC1 1875308974 KMKIRFOBRXVGSJ-GDBMZVCRSA-N 486.491 3.443 5 50 JGBA COc1ccc(OC)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 8435254 AKTYZKBALPMSMS-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239248073 XZPDBALEIIYFAU-NQNIXMJNSA-N 457.486 3.198 5 50 JGBA COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1OC 1147117 AJQYCWYBASFIRV-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1cccc([N+](=O)[O-])c1 2857189 GNMWIQSCVMTYKR-UHFFFAOYSA-N 462.709 3.415 5 50 JGBA Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCS(=O)(=O)[C@@H](c2cc(F)c(Cl)cc2Cl)C1 1875389549 SEVFRPFBSHKJKR-MRXNPFEDSA-N 462.286 3.356 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8809392 CCOIJSWJQINUQF-YWFITGJYSA-N 483.933 3.360 5 50 JGBA COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2294869 HONLXSMYSFFYGC-QFIPXVFZSA-N 462.458 3.371 5 50 JGBA O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 4542475 FKQXHSGGLZJAFP-LUKWVAJMSA-N 466.453 3.356 5 50 JGBA O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2748545 WZYRLYXSKUYHHO-UHFFFAOYSA-N 480.432 3.038 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)cc1N1CCOCC1 8672970 OXJAGWYQJBAREP-UHFFFAOYSA-N 464.482 3.214 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)[C@H]21 100887648 HWCDJEXOLMOTBA-ZHODDXKCSA-N 460.442 3.336 5 50 JGBA O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc([N+](=O)[O-])c2)s1 2401326 DKVKRGRJZAYLQH-UHFFFAOYSA-N 453.509 3.349 5 50 JGBA O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccc(Cl)c([N+](=O)[O-])c1 9428053 FLQICPGERWZTIM-GFCCVEGCSA-N 497.982 3.358 5 50 JGBA COc1ccc(Cl)cc1N(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 13616169 LICIOPUWTBEMNR-UHFFFAOYSA-N 467.931 3.383 5 50 JGBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3[N+](=O)[O-])cc2)n1 4647268 OVSCYRWQZNESIX-HNNXBMFYSA-N 471.495 3.208 5 50 JGBA Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CCC5)o2)c(C)c1[N+](=O)[O-] 2778042 MLGAHUSBUIHKHY-UHFFFAOYSA-N 468.495 3.002 5 50 JGBA Cn1c(=O)c([N+](=O)[O-])c(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21 9019181 UKLDFOVDVJQDPM-UHFFFAOYSA-N 497.360 3.264 5 50 JGBA CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 16286195 UXUHPKSYORVBCL-OAHLLOKOSA-N 472.473 3.200 5 50 JGBA O=C(O)[C@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 89469886 XFVSVNWYIWINEC-HNNXBMFYSA-N 478.374 3.467 5 50 JGBA in-vitro COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 1163098 VLBZMIGWIIBHFM-UHFFFAOYSA-N 466.899 3.492 5 50 JGBA CC1CCN(c2ccc(S(=O)(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)cc2[N+](=O)[O-])CC1 8666884 QVBAQHGBYLROFX-UHFFFAOYSA-N 463.468 3.028 5 50 JGBA C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccccc1 1146775 UTVUTGQZDQLINO-QGZVFWFLSA-N 496.545 3.491 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 2058958 HBOWQSKLFMOLNC-FNGUVFISSA-N 463.515 3.015 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1 239105265 IDJSWJZDTPYAHS-PWCQDKJGSA-N 472.453 3.192 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1 239433019 XCHFDBDMOSTNOI-PWCQDKJGSA-N 472.453 3.192 5 50 JGBA COC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 2855857 BJNJAYDAMHULLJ-UHFFFAOYSA-N 469.475 3.215 5 50 JGBA O=[N+]([O-])c1cc([N+](=O)[O-])c2nonc2c1Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 22589842 DWCZGRFWEDLSEB-UHFFFAOYSA-N 463.413 3.040 5 50 JGBA COC(=O)C1=CN(CCc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 1118798 DISGUWPVSPEZNJ-UHFFFAOYSA-N 452.463 3.359 5 50 JGBA CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 9138277 YBPLJULIMDRHCM-OXQOHEQNSA-N 457.483 3.094 5 50 JGBA Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 1164357 YGFXRWOTKBPOEN-UHFFFAOYSA-N 474.322 3.483 5 50 JGBA COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 9059415 XJUVUINFJJHMBM-UHFFFAOYSA-N 499.501 3.475 5 50 JGBA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1 16700692 WKGXMDKGJGTJFJ-BUDOKORBSA-N 483.571 3.404 5 50 JGBA O=C(NC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 101218559 PJEGCFLASCHJSW-UHFFFAOYSA-N 465.378 3.270 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 8397764 FWMOHJNSERLROP-PRWBYUBPSA-N 463.515 3.015 5 50 JGBA COC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 8396690 JMLJEDSPCGTGCG-UHFFFAOYSA-N 469.475 3.215 5 50 JGBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1I 9246834 ZTPCBJLIXBTEJG-UHFFFAOYSA-N 496.330 3.036 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@@H]21 101876715 LRSVEBUXJAZFKS-UHVFKWDWSA-N 460.442 3.336 5 50 JGBA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1[N+](=O)[O-] 1124910 SMECNYDGNDCVIW-UHFFFAOYSA-N 455.492 3.377 5 50 JGBA COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(I)c1 15822119 UGRACGHKEPTPBG-UHFFFAOYSA-N 457.249 3.335 5 50 JGBA CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl 16399773 XJXOGNHFOHLQAV-UHFFFAOYSA-N 474.945 3.446 5 50 JGBA Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 2879828 PIBTWLHVSSJPRS-UHFFFAOYSA-N 462.418 3.373 5 50 JGBA COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl 4125266 BAMKLUKEIGQQCW-UHFFFAOYSA-N 460.918 3.056 5 50 JGBA CSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 2073777 FOMOLHRLWLHOBN-IBGZPJMESA-N 453.436 3.342 5 50 JGBA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1CCN1CCOCC1 20364030 SKOCBKWSBBOSBC-HXUWFJFHSA-N 469.881 3.232 5 50 JGBA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O 8383891 CYGHBZRPLYOKGS-CXUHLZMHSA-N 459.436 3.390 5 50 JGBA CCCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2O)c([N+](=O)[O-])c1 19877824 KVAFODIRZBVYRT-UHFFFAOYSA-N 479.536 3.333 5 50 JGBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)N3CCC[C@@H]3[C@@H]2C1=O 217580390 ZKVONUSPGCQWCG-GTAWCEEGSA-N 469.881 3.092 5 50 JGBA C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 1005625 VRWLIXFCBXMBLR-CPCISQLKSA-N 450.324 3.390 5 50 JGBA Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3CCn3nc([N+](=O)[O-])cc3C)c2C)cc1 2731001 IZURUCTYHKGFBD-UHFFFAOYSA-N 452.544 3.382 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@@H]21 101875611 LAVOLJQNGIUJPS-UHVFKWDWSA-N 460.442 3.336 5 50 JGBA O=C1[C@H]2[C@H](C(=O)N1CCOCc1ccccc1)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 2999794 SECDWXCFWWPJOH-PGAZUGQPSA-N 454.482 3.484 5 50 JGBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(C(F)(F)F)n(C)n1 20214588 SPVBJROEUHLGPV-UHFFFAOYSA-N 455.422 3.356 5 50 JGBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@H]2C1=O 227022337 HMBXWFXTMTZORJ-IPRDPGLQSA-N 480.908 3.296 5 50 JGBA COc1ccc(C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 1079479 FVCASHXUTVDKJD-UHFFFAOYSA-N 459.414 3.140 5 50 JGBA C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccccc1 1146773 UTVUTGQZDQLINO-KRWDZBQOSA-N 496.545 3.491 5 50 JGBA CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC 13543441 DVZARZBAWHITHR-GOSISDBHSA-O 454.521 3.442 5 50 JGBA in-vitro COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 245226376 UNINJUMDLVLZPJ-ODMCORKHSA-N 487.512 3.206 5 50 JGBA O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1 55219910 IDCJTPUVCWODTB-UHFFFAOYSA-N 463.519 3.137 5 50 JGBA aggregator COc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(OC)c1 678169 OVLZBSVIOHTJAY-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1178546 QJQQEWQZDWBSKE-UHFFFAOYSA-N 481.530 3.174 5 50 JGBA COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCn4nc(C)c([N+](=O)[O-])c4C)c3n2)cc1 2795736 JWNUUCSNDRJQSP-UHFFFAOYSA-N 485.451 3.494 5 50 JGBA COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 971818 MWPKAMXUELIEIL-NRFANRHFSA-N 488.452 3.237 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCc1cccnc1 8649123 AAEUJKNZUMOJDJ-UHFFFAOYSA-N 453.524 3.113 5 50 JGBA aggregator COc1ccc(-n2nnnc2C(=Cc2ccc([N+](=O)[O-])cc2)c2nnnn2-c2ccc(OC)cc2)cc1 22171206 LMZIAKVUHHWUFF-UHFFFAOYSA-N 497.475 3.152 5 50 JGBA COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C2=O)cc1 230057768 OYXOJEHXLWFDSD-RDPSFJRHSA-N 464.478 3.178 5 50 JGBA COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 13946043 VTAUTYAHHWVDBP-UHFFFAOYSA-N 460.918 3.056 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 1062900 ZXFWBOBVRCJQHN-UHFFFAOYSA-N 472.317 3.079 5 50 JGBA COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 226976128 HRZYQCWAWVJHII-BHDDXSALSA-N 473.441 3.433 5 50 JGBA Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1C 1787735 NTFZKWIBEVVKSB-UHFFFAOYSA-N 461.412 3.161 5 50 JGBA COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 8666167 IPMHMZACBVMMRO-UHFFFAOYSA-N 498.483 3.468 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H](C)C(=O)O)cc1 22258324 WNMXURUCWLWDJO-AUQXIXNCSA-N 455.467 3.134 5 50 JGBA O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 13323934 QYQNAUIQVCHACA-UHFFFAOYSA-N 489.966 3.490 5 50 JGBA C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N)c1ccccc1 100677839 FULJQVPWAOTGOR-KRWDZBQOSA-N 450.502 3.063 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1 16699996 ONEMLECLZOJZOV-GTENMVSRSA-N 469.544 3.157 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 245226116 IPEGQBFRBNFJRQ-YPKJATJDSA-N 472.453 3.192 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 9236356 JNXMYIBAFGZIEV-UHFFFAOYSA-N 487.582 3.054 5 50 JGBA COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 2880193 DGSGRHSNVXECGG-CQSZACIVSA-N 469.523 3.127 5 50 JGBA O=C(CNCCNc1ccc([N+](=O)[O-])cc1Cl)NCCNc1ccc([N+](=O)[O-])cc1Cl 8767989 NNWSDJTXCHVFSK-UHFFFAOYSA-N 471.301 3.040 5 50 JGBA O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 238997418 AFZJMFHNTWKMCQ-IYVPYFHTSA-N 489.937 3.270 5 50 JGBA COc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1OC 678172 XBJWZWSWMBSBLV-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 899660 IKWFMPAZKSVUJE-UHFFFAOYSA-N 465.531 3.260 5 50 JGBA COc1ccccc1N1CCN(c2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2[N+](=O)[O-])CC1 4003973 JMDNGNILBIJMAJ-UHFFFAOYSA-N 491.548 3.485 5 50 JGBA O=[N+]([O-])c1ccc(OCCS(=O)(=O)c2ccccc2)c(OCCS(=O)(=O)c2ccccc2)c1 1462222 VAPUPBOKHHTDGL-UHFFFAOYSA-N 491.543 3.300 5 50 JGBA CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(OC)cc1 3623163 RYCNGQHLVOJQQY-SFHVURJKSA-N 470.434 3.143 5 50 JGBA COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1OC 9113828 GRUXMCFUMHWFCR-UHFFFAOYSA-N 464.931 3.102 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239439321 ZTOUCCVWYACNCQ-BLTUZGSGSA-N 457.486 3.198 5 50 JGBA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247343831 TVQXIVJSTFMHRN-LUKWVAJMSA-N 484.443 3.495 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2918907 CYUVWXDTIBAATP-VLOXRPPESA-N 493.541 3.024 5 50 JGBA Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)C3=O 20352236 SQNXREXJHGJRQX-QFIPXVFZSA-N 463.490 3.277 5 50 JGBA Cc1ccc([C@H](OC[C@H](O)CN[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 253993078 DJKJEDRVBXWITK-FXSWLTOZSA-N 466.534 3.054 5 50 JGBA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1 16700701 KPFBDUZYVNBHOV-OBXYEHHASA-N 483.571 3.404 5 50 JGBA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 239438968 ZGKKPIWWHKICTN-HQKDKDJQSA-N 502.479 3.166 5 50 JGBA CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](c4ccccc4)C[C@H]32)C1=O 245328541 USNVOFYIDZDVOB-APJQNUAFSA-N 462.506 3.377 5 50 JGBA C[C@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 1005627 VRWLIXFCBXMBLR-WRWORJQWSA-N 450.324 3.390 5 50 JGBA O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 1786788 PTBJJFDYDQOKPR-UHFFFAOYSA-N 453.238 3.408 5 50 JGBA COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 2881624 RMDKUJOBHMNQGE-ZDUSSCGKSA-N 455.496 3.198 5 50 JGBA O=C(O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)O)c1 8396681 ZACJTYZXZNARNY-UHFFFAOYSA-N 471.447 3.404 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(C)cc1 2914706 LSVKJFUKWXRCJA-FNGUVFISSA-N 463.515 3.015 5 50 JGBA COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(=O)oc12 12418922 YZEPJHZGBUBTLJ-UHFFFAOYSA-N 467.522 3.436 5 50 JGBA O=C(CS[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccc(Br)cc1 22016039 BEMXSYKAPFPOJJ-OAHLLOKOSA-N 464.297 3.361 5 50 JGBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c([N+](=O)[O-])c2)cc1 101203508 PLNOMQDJKYLXTC-PCNTZYQVSA-N 490.516 3.465 5 50 JGBA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 229866209 TVQXIVJSTFMHRN-ODAXIHTASA-N 484.443 3.495 5 50 JGBA Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 2868655 YNAKBKOZGXFCJE-UHFFFAOYSA-N 468.487 3.156 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)C)c3)CC2)cc1 9971657 LGHOCMQLEHEHRY-UHFFFAOYSA-N 475.571 3.132 5 50 JGBA Cc1onc(C(=O)Nc2ncn(Cc3ccc(Cl)c(Cl)c3)n2)c1Cn1cc([N+](=O)[O-])cn1 13961282 BAAQIHUPILPGDG-UHFFFAOYSA-N 477.268 3.335 5 50 JGBA COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)cc1 15837765 ODXLZNYFLQURBA-UHFFFAOYSA-N 462.509 3.032 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccc(Cl)cc1 245327743 PVYHLQMIDHACIG-XFWGSAIBSA-N 469.881 3.092 5 50 JGBA COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1I 1051544 VBZBDMGHDULBGC-UHFFFAOYSA-N 464.237 3.017 5 50 JGBA CCOC(=O)[C@H]1CCCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)C1 16286197 UXUHPKSYORVBCL-HNNXBMFYSA-N 472.473 3.200 5 50 JGBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)nn1C 20214705 ZBLNXJPRULTNQJ-UHFFFAOYSA-N 455.422 3.356 5 50 JGBA O=C(NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1 2840652 QASDDRIBIPHLME-UHFFFAOYSA-N 462.553 3.333 5 50 JGBA CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1C(=O)O 16264905 CYCAVQMTHISSRW-KWMZMRFFSA-N 498.447 3.095 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 100744709 QNNBIDPVPCOEMM-WWLNLUSPSA-N 462.458 3.478 5 50 JGBA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245256616 RXMKFCDYQNGMFF-MLCQCVOFSA-N 475.501 3.090 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2286788 AZFWKBYJKONFBB-SQWSFHKJSA-N 483.933 3.360 5 50 JGBA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 2880646 HJADJNDLQQXZAX-UHFFFAOYSA-N 469.523 3.049 5 50 JGBA CCOC(=O)C[C@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1 8834668 OIIZMUAIVUKMBT-KRWDZBQOSA-N 485.405 3.042 5 50 JGBA CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 16383223 XWOVDVLONAIALL-SFHVURJKSA-N 455.534 3.227 5 50 JGBA Cc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)c([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3CCCN32)cc1 245329073 XMUPEQLYMANZPM-FFGOWVMKSA-N 453.882 3.392 5 50 JGBA CN(C(=O)c1ccncc1)c1ccc(CNC(=O)c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)cc1 1435216554 KAIQSEGXOIWRDM-UHFFFAOYSA-N 456.462 3.382 5 50 JGBA O=C(NC(CO)(CO)CO)c1ccc(Oc2cc(Oc3cccc(Cl)c3)cc([N+](=O)[O-])c2)cc1 22590291 YNHFYWKYPRLEQS-UHFFFAOYSA-N 488.880 3.278 5 50 JGBA COc1nccnc1NS(=O)(=O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1 6088722 ZIMDIKGABCYEHN-UHFFFAOYSA-N 477.846 3.127 5 50 JGBA COc1cc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc(OC)c1OC 9086399 MQRGAPUMFXWFJZ-UHFFFAOYSA-N 494.957 3.111 5 50 JGBA O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)c1 3142712 UZRAOHHGNHHHNG-UHFFFAOYSA-N 494.372 3.404 5 50 JGBA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 12294054 MYJFPEZEIOFBBQ-IMEWXKHHSA-N 493.541 3.104 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4cccnc4)c3nc12 13464920 UUSMEHDVSFFTBU-SFHVURJKSA-N 464.529 3.371 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1cccc([N+](=O)[O-])c1 239174512 QDXSVDXSTOSPTG-JKUBGBAOSA-N 472.453 3.192 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 239121052 JEYWVUYUZSDNDC-PEYKTXOXSA-N 460.442 3.254 5 50 JGBA O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1 1146389 YRKVTTGBNAFBDF-UHFFFAOYSA-N 474.425 3.196 5 50 JGBA COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O 2813366 AGKDWIAJZIKZCT-GIJQJNRQSA-N 458.448 3.392 5 50 JGBA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 8744548 QMRFSXVMOVFSFJ-UHFFFAOYSA-N 472.501 3.473 5 50 JGBA Nc1cccc(C(=O)[C@@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1 100742328 WQUGNUJNXOXSSG-UGKGYDQZSA-N 459.414 3.095 5 50 JGBA Cc1cc(Br)cc(C)c1N1CCC[C@@H](NC(=O)C(C)(C)n2cc([N+](=O)[O-])cn2)C1=O 2325826498 CMOMBRJDGXWZNY-MRXNPFEDSA-N 478.347 3.218 5 50 JGBA COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 8687566 USKMRMLACRPNOC-UHFFFAOYSA-N 468.457 3.459 5 50 JGBA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 239438969 ZGKKPIWWHKICTN-ZHUKKINNSA-N 502.479 3.166 5 50 JGBA COc1cccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1154051 QBGJGXYNTGDLAG-NRFANRHFSA-N 488.452 3.237 5 50 JGBA Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)c(Cl)cc1Cl 16115574 NLMRUZLKHRDHNJ-UHFFFAOYSA-N 487.365 3.398 5 50 JGBA O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 9971897 UWTZYLOGJGOKRN-UHFFFAOYSA-N 461.522 3.477 5 50 JGBA COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@H](C)[C@H](O)[C@](C)(O)[C@H]3O)ccc(O)c12 95631339 BJPYMDSMDBCKEP-BESSZEKQSA-N 496.512 3.063 5 50 JGBA biogenic,in-vitro COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1 230060042 TXPZSXRWIJIRNS-BKMJKUGQSA-N 484.468 3.490 5 50 JGBA COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 651420 YBYNXMAFKGBVKV-UHFFFAOYSA-N 485.518 3.124 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 245226115 IPEGQBFRBNFJRQ-JYKFVMEGSA-N 472.453 3.192 5 50 JGBA CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 8742079 OUAHLGOJWOURHZ-PKCKUPPXSA-N 460.395 3.035 5 50 JGBA COc1ccccc1C(=O)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 9971836 BEKHWCNNOXEBRO-UHFFFAOYSA-N 454.361 3.493 5 50 JGBA C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H]([C@H](C)O)[C@@H](O)[C@@H]3O)c21 138232744 XCWHINLKQMCRON-GSKHMVEVSA-N 494.496 3.008 5 50 JGBA biogenic CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)NCc1ccc(Cl)cc1 20214157 PFQJVJHMCUZTRC-UHFFFAOYSA-N 463.951 3.016 5 50 JGBA Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101917637 RWKBEWYGQNTFOB-RZTYQLBFSA-N 460.490 3.375 5 50 JGBA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245256614 RXMKFCDYQNGMFF-LDVJMBRRSA-N 475.501 3.090 5 50 JGBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2 1165874 OTZIPUUEXWBQKU-MRXNPFEDSA-N 459.524 3.461 5 50 JGBA O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1 205771844 PDQVZPPIHADUOO-UHFFFAOYSA-N 477.886 3.216 5 50 JGBA in-vitro Cn1c(SCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nnc1-c1ccc([N+](=O)[O-])cc1 9601536 OYDIUBYBMROIBD-UHFFFAOYSA-N 472.958 3.485 5 50 JGBA CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc(C(C)=O)c1C 12413657 JSGMOOGTVGQODE-UHFFFAOYSA-N 473.305 3.250 5 50 JGBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3cccnc3)c2=N)cc1 100680773 XEISDCKCFLTHEC-UHFFFAOYSA-N 471.542 3.022 5 50 JGBA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 2942695 IZVRVIKEKGUBOG-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA Cc1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 13153242 CEZQSFCRUOFXPY-UHFFFAOYSA-N 477.473 3.285 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(C[C@@H]4CCCO4)c3nc12 100662541 IOBSCCLZUBBZDP-MJGOQNOKSA-N 457.534 3.107 5 50 JGBA COc1ccc(C(=O)[C@H](NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c2oc(C)cc(=O)c2O)cc1 1772491256 DJNGZUOZEAHOMZ-QFIPXVFZSA-N 498.488 3.344 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1 239434004 YWJQZQPBHWXVJN-PWCQDKJGSA-N 472.453 3.192 5 50 JGBA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 2871612 HEMIEZXGGNKBOG-UHFFFAOYSA-N 493.519 3.214 5 50 JGBA Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 16448582 WFSNXMZAYJSJOS-MRVPVSSYSA-N 456.322 3.101 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1)c1ccc([N+](=O)[O-])cc1 239046849 FXGNXPCJFVEAFG-AEZRXPCCSA-N 472.453 3.192 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1 239434005 YWJQZQPBHWXVJN-UCHKQQSZSA-N 472.453 3.192 5 50 JGBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3[C@@H]3O[C@]312 409413797 JBMNDNNOKRMRPC-KYHFSBABSA-N 455.555 3.242 5 50 JGBA O=C(NCCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1ccc([N+](=O)[O-])cc1 170027469 BFORDBKMAVSASQ-UHFFFAOYSA-N 464.444 3.078 5 50 JGBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)COc2c(C)cccc2C)n1C 2832520 AVGWJNYCRDILBD-UHFFFAOYSA-N 498.565 3.075 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(SC)cc1 2992498 LWZIVCAZBIIBRY-QMDZLVRISA-N 485.543 3.021 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 4091908 BVTBYJOSUFHCGJ-UHFFFAOYSA-N 499.549 3.269 5 50 JGBA Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 2875381 TVDAPNRVRKAVTI-UHFFFAOYSA-N 455.492 3.399 5 50 JGBA O=C1C[C@H](CC(=O)N2CCC[C@@H]2Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc2N1 1875340472 CSEKOZJKQDJNJB-OXQOHEQNSA-N 460.494 3.225 5 50 JGBA O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 653839 SOQSMWBBFCZZBU-INIZCTEOSA-N 494.199 3.023 5 50 JGBA CCOc1ccc(NC(=O)CSc2nnc(CCn3nc([N+](=O)[O-])cc3C)n2CC)cc1 20214551 DDEXWJILWADJCO-UHFFFAOYSA-N 459.532 3.083 5 50 JGBA CCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])cnn2CC)sc(C(=O)N(CC)CC)c1C 2753514 GJSPXTAVOSHKGV-UHFFFAOYSA-N 451.505 3.092 5 50 JGBA O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 4199880 UBTHPQRFRMYEDR-OAQYLSRUSA-N 455.467 3.488 5 50 JGBA biogenic,in-vitro CC[C@H](NC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1)c1cccc([N+](=O)[O-])c1 1875323180 AFCFIBVQVPMDEH-NRFANRHFSA-N 475.571 3.194 5 50 JGBA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 8434900 GCNSUMZNJKDZIA-UHFFFAOYSA-N 478.464 3.105 5 50 JGBA Cc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16361292 LCKNVNQEVOULHO-UHFFFAOYSA-N 468.539 3.043 5 50 JGBA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)cc1 1116593 LLULKRMYCBPOAJ-UHFFFAOYSA-N 463.512 3.444 5 50 JGBA O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8855101 SMGPCZNMHXJSSK-UHFFFAOYSA-N 475.343 3.156 5 50 JGBA COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 101265541 PNJBJLPWFNICHF-BGYRXZFFSA-N 465.462 3.019 5 50 JGBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 14185880 QZXXFQCPANEYRH-UHFFFAOYSA-N 480.546 3.139 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1 16384205 VPSWWVJFCKBTMI-UHFFFAOYSA-N 493.519 3.214 5 50 JGBA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19758267 IABVCGUCNSXRID-FMIVXFBMSA-N 484.512 3.202 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2C(=O)c1ccc(Cl)cc1 245327742 PVYHLQMIDHACIG-MVJPYGJCSA-N 469.881 3.092 5 50 JGBA COc1cccc(-n2c(=O)c3ccc4c(=O)n(-c5cccc(OC)c5)c(=O)c5ccc(c2=O)c3c45)c1 728362 DXHHCFVMIISBHM-UHFFFAOYSA-N 478.460 3.061 5 50 JGBA CCOC(=O)c1c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)sc2c1CCCC2 2838225 JNBOGVUGYFJLEQ-UHFFFAOYSA-N 481.552 3.117 5 50 JGBA O=C(Nc1ccccc1I)c1cc([N+](=O)[O-])ccc1N1CCOCC1 12855532 WFLFXKACTDFJSX-UHFFFAOYSA-N 453.236 3.288 5 50 JGBA COc1cc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC 1799319 AWVWBICMYWVSPP-UHFFFAOYSA-N 479.492 3.162 5 50 JGBA CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])cc1 20595739 FBEYAAMLQIAWEE-UHFFFAOYSA-N 478.548 3.446 5 50 JGBA COC(=O)c1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1NC(=O)[C@](F)(OC)C(F)(F)F 3616869 OKMZUXVKPLIFCH-ZDUSSCGKSA-N 455.298 3.317 5 50 JGBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3[C@H]3O[C@@]132 409413800 JBMNDNNOKRMRPC-YESHLVJBSA-N 455.555 3.242 5 50 JGBA CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Br 12284762 BGROILFCVCEURD-UHFFFAOYSA-N 457.258 3.024 5 50 JGBA O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1)c1ccc([N+](=O)[O-])cc1 2079003 ARVUVKXUPXUKNV-UHFFFAOYSA-N 497.352 3.478 5 50 JGBA CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 9261382 WJDAFBJGFNTZMD-UHFFFAOYSA-N 484.538 3.435 5 50 JGBA CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C(=O)NCc3ncc(C(F)(F)F)cc3Cl)c2)CC1 263639709 FJGVLHTYZLEHSX-UHFFFAOYSA-N 485.850 3.261 5 50 JGBA CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@H]2C1 245326863 MNBNVJSJKUHPGM-HNAYVOBHSA-N 472.494 3.046 5 50 JGBA O=C(O)CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br 2891835 GYTJOKVJKDUJQQ-SFQUDFHCSA-N 476.283 3.109 5 50 JGBA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 2826958 HLFCBTZHWIPGBM-UHFFFAOYSA-N 468.539 3.484 5 50 JGBA O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cccc(C(=O)Oc2ccccc2)c1 1125344 DKYFYRAGHFGHHC-UHFFFAOYSA-N 460.398 3.153 5 50 JGBA COCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245256360 PRDJUGWKWSACQP-LDVJMBRRSA-N 475.501 3.090 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 2918903 CYUVWXDTIBAATP-WLJFKGHSSA-N 493.541 3.024 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12 100445209 DAVVTPNCNRGHGY-LJQANCHMSA-N 481.560 3.215 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@@H](C(=O)c3ccccc3)[C@@H]2C1=O 248121415 DXSAHCHJDKAGLU-OLKYXYMISA-N 496.479 3.365 5 50 JGBA COc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 2837804 FFYZLWBDGCHKTP-UHFFFAOYSA-N 490.929 3.046 5 50 JGBA COc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 18136823 HGINQJYNCOMGSY-LJQANCHMSA-N 478.427 3.076 5 50 JGBA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCCN1CCOCC1)c1cccc([N+](=O)[O-])c1 13497387 XQAUWRYIIWTSJG-UHFFFAOYSA-N 467.309 3.216 5 50 JGBA O=C(NC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 2173088 CTHZQGUOFXIQLG-UHFFFAOYSA-N 461.645 3.359 5 50 JGBA O=C1C[C@H](CC(=O)N2CCC[C@H]2Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc2N1 1875340473 CSEKOZJKQDJNJB-UZLBHIALSA-N 460.494 3.225 5 50 JGBA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 9138261 YBPLJULIMDRHCM-JXFKEZNVSA-N 457.483 3.094 5 50 JGBA O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 9906291 KXRAXNPUBYECRK-UHFFFAOYSA-N 452.511 3.319 5 50 JGBA CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2C1=O 2872184 FBHGDSCZTKHIBP-UHFFFAOYSA-N 450.432 3.207 5 50 JGBA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 12294058 NDOHQNCPAMAMBR-IMEWXKHHSA-N 493.541 3.104 5 50 JGBA O=[N+]([O-])c1ccc(OCc2cccc(-c3nnc(S)n3CCCN3CCOCC3)c2)cc1 13959871 TVDOWROCQOQYMS-UHFFFAOYSA-N 455.540 3.443 5 50 JGBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 4046013 MYCMDPBZTJGUID-UHFFFAOYSA-N 466.872 3.325 5 50 JGBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C 230072358 PELVCMHDFSMXKJ-KIVTUJJHSA-N 458.474 3.374 5 50 JGBA COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br 9669104 RCFYYPXINVEIFJ-UHFFFAOYSA-N 479.356 3.203 5 50 JGBA O=C(/C=C\c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 224795054 DOFKZIWJZKIRRD-ITUIHMKUSA-N 474.429 3.466 5 50 JGBA O=C1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccccc1F 100129402 JZQNALFINDLLPG-SFHVURJKSA-N 466.391 3.207 5 50 JGBA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC(=O)O2 218002478 PBGARJUYIJOFFN-LLVKDONJSA-N 453.359 3.088 5 50 JGBA biogenic O=C1NC(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 230046899 FZCCZLXWUCTEQF-CVDCTZTESA-N 450.520 3.334 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCC1 8741295 CJUCGZULFDPBFM-UHFFFAOYSA-N 450.948 3.359 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1 239433020 XCHFDBDMOSTNOI-UCHKQQSZSA-N 472.453 3.192 5 50 JGBA CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1C(=O)O 16264893 CYCAVQMTHISSRW-YKUCYRFJSA-N 498.447 3.095 5 50 JGBA Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2[N+](=O)[O-])n1 8837447 YFGGXIRVWHZPKJ-UHFFFAOYSA-N 459.503 3.047 5 50 JGBA O=C(NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl 169683675 KGKISOOXXVBSEF-WYADAEROSA-N 488.283 3.145 5 50 JGBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(I)cn1 1126636 ZNXPSIAIAYQBPJ-QPJJXVBHSA-N 454.249 3.121 5 50 JGBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8832599 NVOYGYDZFZNVQB-UHFFFAOYSA-N 450.451 3.168 5 50 JGBA CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1 11859460 QKKDRBGLQSLKTO-FQEVSTJZSA-N 452.446 3.178 5 50 JGBA O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9906315 DZLZRXRFNVKXMN-UHFFFAOYSA-N 455.540 3.158 5 50 JGBA CCN1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 16475339 RSNBIYKNOAFGNP-UHFFFAOYSA-N 473.961 3.479 5 50 JGBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cc(C)ccc4nc3n(Cc3ccco3)c2=N)cc1 100677427 ZIIWXODEMBPKOX-UHFFFAOYSA-N 460.515 3.220 5 50 JGBA O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1 1125914 YUKIFQVJPDOEAO-KGENOOAVSA-N 471.425 3.163 5 50 JGBA CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 9892779 YUMCEGSOELRLKG-UHFFFAOYSA-N 473.961 3.479 5 50 JGBA CN1C(=O)[C@H](NC(=O)Nc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21 169621138 ZVNQDMHHVJELDF-NRFANRHFSA-N 474.433 3.465 5 50 JGBA Cc1cc(I)ccc1NC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C 1430646 KINMJZRLBMOAJV-UHFFFAOYSA-N 479.072 3.414 5 50 JGBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 16156631 MPLIMEGVLQEEGY-UHFFFAOYSA-N 475.548 3.433 5 50 JGBA COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@H]3O)ccc(O)c12 31298217 BJPYMDSMDBCKEP-QSMCFSHASA-N 496.512 3.063 5 50 JGBA biogenic,in-vitro O=C(Nc1nnc(CCS(=O)(=O)c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1 2913099 OTXVHXOGKGHPJB-UHFFFAOYSA-N 452.901 3.368 5 50 JGBA CCOC(=O)C[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])cc(OC)c2oc1=O)c1ccc(C)cc1 8753520 HQPBCXLSLORVOA-GOSISDBHSA-N 454.435 3.443 5 50 JGBA COc1cc(CCNC(=O)CC2(c3oc(C)cc(=O)c3O)CCSCC2)c([N+](=O)[O-])cc1OC 1776111767 PCCRWBICFVVUAV-UHFFFAOYSA-N 492.550 3.093 5 50 JGBA COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 16319615 PMZRVUFJXZLETA-UHFFFAOYSA-N 464.931 3.102 5 50 JGBA Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 1865852 WALQZQLPRFHDQH-UHFFFAOYSA-N 484.486 3.400 5 50 JGBA CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 2910641 HXOTXWLYJQAUCJ-OWMRDYPQSA-N 499.570 3.410 5 50 JGBA O=[N+]([O-])c1c(N(CCO)Cc2ccccc2)cc(N(CCO)Cc2ccccc2)c2nonc12 22589896 DAXGAIQUHFGBJU-UHFFFAOYSA-N 463.494 3.129 5 50 JGBA Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 101126985 RWKBEWYGQNTFOB-WWLNLUSPSA-N 460.490 3.375 5 50 JGBA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 695931 NXQVXKWVKBCPGA-UHFFFAOYSA-N 473.511 3.250 5 50 JGBA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C 16183857 BNLPIOYOEOROMU-UHFFFAOYSA-N 495.535 3.454 5 50 JGBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2OC)cc1 1133835 PLXSBDZFVIBWLR-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1ccc([N+](=O)[O-])cc1 239105264 IDJSWJZDTPYAHS-AEZRXPCCSA-N 472.453 3.192 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1 13148172 MJUTZUQBTRHJDF-UHFFFAOYSA-N 494.573 3.135 5 50 JGBA O=C1NC(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 247366110 FZCCZLXWUCTEQF-WMZHIEFXSA-N 450.520 3.334 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1[N+](=O)[O-] 100744689 JEYWVUYUZSDNDC-FHQLIMNDSA-N 460.442 3.254 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 238997415 AFYDRWOTDWEBLB-RZTYQLBFSA-N 460.442 3.254 5 50 JGBA O=c1c2cc3c(=O)n(-c4ccccc4Cl)ccc3nc2ccn1CCCN1CCOCC1 38829193 VXIBRDNIRSXTRS-UHFFFAOYSA-N 450.926 3.076 5 50 JGBA COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1C(C)C 9235102 ZOHKNKVGMNGOIR-CSKARUKUSA-N 480.477 3.291 5 50 JGBA CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)cc3)sc2c1 2103607 CKNVPEUYWNJBNW-UHFFFAOYSA-N 457.493 3.105 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)NCCC(=O)O)cc1 16115822 HNXVIFASJLFPRQ-HMMYKYKNSA-N 455.467 3.136 5 50 JGBA COc1ccc(C(=O)NC(=S)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1OC 13946293 BLDSXEAOHLEDLJ-UHFFFAOYSA-N 464.931 3.102 5 50 JGBA COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc([N+](=O)[O-])cc1Cl 1162103 HQAPHSDTVPLYSS-UHFFFAOYSA-N 466.899 3.492 5 50 JGBA Cc1ccc(NC(=O)CSc2nnc(Cn3c([N+](=O)[O-])cnc3C)n2C)cc1Br 1431928 RJSBEIFBCNTVMB-UHFFFAOYSA-N 480.348 3.078 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1ccco1 8816230 GUZBQHANYUUTGQ-UHFFFAOYSA-N 456.524 3.452 5 50 JGBA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 2838345 FHPCYCZMBYQFOM-UHFFFAOYSA-N 474.930 3.346 5 50 JGBA CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 2855512 VCQNQKOSBQOFMS-UHFFFAOYSA-N 455.492 3.433 5 50 JGBA CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Br)cc1 1059694 WNFFAFNBPXOZNK-UHFFFAOYSA-N 456.318 3.315 5 50 JGBA COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)o4)nc3c2c1C 2798936 IWWXKWCCZNBOTE-UHFFFAOYSA-N 467.467 3.464 5 50 JGBA O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 136529323 TVQXIVJSTFMHRN-AFXVXQJMSA-N 484.443 3.495 5 50 JGBA O=C(Nc1ccc(-n2nnc3ccccc32)cc1)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 1875346297 ZGOGLILOKUSKNV-UHFFFAOYSA-N 471.477 3.319 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 8397767 FWMOHJNSERLROP-SRKIZSPNSA-N 463.515 3.015 5 50 JGBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 15885089 MLBGWRPXELESLA-AEUZFIIDSA-N 473.485 3.486 5 50 JGBA COc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)cc1 100129398 HGINQJYNCOMGSY-IBGZPJMESA-N 478.427 3.076 5 50 JGBA Nc1cccc(C(=O)[C@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1 100742321 WQUGNUJNXOXSSG-DENIHFKCSA-N 459.414 3.095 5 50 JGBA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 2991486 HJCPAWQPXBBISB-VLOXRPPESA-N 493.541 3.104 5 50 JGBA COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)c3ccccc3C2=O)c1 9581338 KVVBJZZUBZOFNZ-UHFFFAOYSA-N 459.414 3.140 5 50 JGBA CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C(=O)OCC)c1C 12860788 DZIOJIUKYSHCDX-UHFFFAOYSA-N 491.522 3.407 5 50 JGBA O=C(N[C@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 253529908 DKARRXHRHDLABI-SPKLELGKSA-N 485.755 3.302 5 50 JGBA Cn1c(=O)c2c(nc(SCc3ccc([N+](=O)[O-])cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O 1311163 UYPXXSZRHRDXDZ-UHFFFAOYSA-N 471.926 3.336 5 50 JGBA COC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 2853313 JSIHFNZKLPXKJX-UHFFFAOYSA-N 469.475 3.215 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2286790 AZFWKBYJKONFBB-JKALPCAWSA-N 483.933 3.360 5 50 JGBA O=C(CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1)OCc1ccccc1 22170824 CQVKHEJDMTUBJB-HMMYKYKNSA-N 463.446 3.208 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 1804174 CCOIJSWJQINUQF-JKALPCAWSA-N 483.933 3.360 5 50 JGBA Cc1cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 1875317565 CREXIANDRFSTLY-UHFFFAOYSA-N 494.459 3.347 5 50 JGBA COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1 1141016 RKWATPUGSSGANV-UHFFFAOYSA-N 482.489 3.368 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2886114 FCUFPWKUKWRVNW-ZDUSSCGKSA-N 468.329 3.397 5 50 JGBA COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 2812604 BTPVBYOLQSACCA-VCHYOVAHSA-N 458.448 3.392 5 50 JGBA C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2cccnc2)c1=N)c1ccccc1 100677843 FULJQVPWAOTGOR-QGZVFWFLSA-N 450.502 3.063 5 50 JGBA CCN1CCN(c2cc(N3CCN(C(=O)c4cccs4)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 16383246 LAWBGVSIGKMNIF-INIZCTEOSA-N 461.563 3.288 5 50 JGBA O=c1c2ccccc2c(-c2ccccc2)nn1-c1cc(N2CCN(CCO)CC2)ccc1[N+](=O)[O-] 19792389 BKLSGEILQFCTBA-UHFFFAOYSA-N 471.517 3.075 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 839659 KMEWYOZEDMXMJO-UHFFFAOYSA-N 480.546 3.139 5 50 JGBA CCNc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] 9934604 GNIPHIKMXSHZHU-UHFFFAOYSA-N 469.361 3.300 5 50 JGBA CCOC(=O)c1sc(NC(=O)[C@H](C)n2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OCC)c1C 16474814 PXPRIHCFOJLFTE-LBPRGKRZSA-N 452.489 3.331 5 50 JGBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2 1165875 OTZIPUUEXWBQKU-INIZCTEOSA-N 459.524 3.461 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1 9720447 XDTZAVHREAWDLV-UHFFFAOYSA-N 472.445 3.083 5 50 JGBA Cc1cc(I)ccc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 943328 WGQUVYALUVQNHL-UHFFFAOYSA-N 479.230 3.133 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 16217165 JGCDEFVTNWISSJ-UHFFFAOYSA-N 463.493 3.205 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N2CCOCC2)cc1 16115108 MDEBISOCYJIOJS-OQKWZONESA-N 453.495 3.403 5 50 JGBA O=C1N[C@H](c2cc([N+](=O)[O-])ccc2OC(F)F)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 229491224 BDZZOBYCZZXJNK-IYOUNJFTSA-N 475.326 3.300 5 50 JGBA Cc1c(C(=O)N(C)C)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(=O)OC(C)C 2102416 WZEDQFNJWSNKKD-UHFFFAOYSA-N 464.456 3.392 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)NCCCCNc2ccc([N+](=O)[O-])c3cccnc23)cc1 9892006 DBFXLEORRUPATP-UHFFFAOYSA-N 457.512 3.272 5 50 JGBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)Nc1ccccc1)N1N=Cc3ccccc3[C@@H]21 248076487 BMHBAANJEBYHQF-UARRHKHWSA-N 495.495 3.421 5 50 JGBA COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 2991488 HJCPAWQPXBBISB-WLJFKGHSSA-N 493.541 3.104 5 50 JGBA COC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 16677420 UFOOYFBXNQGRDS-UHFFFAOYSA-N 469.475 3.215 5 50 JGBA COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1OC 9892002 NWYXVSQWKGFRAZ-UHFFFAOYSA-N 475.445 3.142 5 50 JGBA CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 19858483 CDEOTIRNCQTTAU-JOCHJYFZSA-N 499.955 3.242 5 50 JGBA O=C(NCCCn1ccnc1)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 9065283 BIPBMLQYVNHLLM-UHFFFAOYSA-N 459.388 3.340 5 50 JGBA O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2F)CC1 15231440 ZQFPWQYFJZOTMO-UHFFFAOYSA-N 498.536 3.278 5 50 JGBA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 8781024 WFWYVXGQBXZCCW-UHFFFAOYSA-N 472.445 3.083 5 50 JGBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 226988780 MFVMACPMKKHFOL-BHDDXSALSA-N 461.430 3.360 5 50 JGBA COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@@H](C)CNc1ccc([N+](=O)[O-])cc1Cl 8687484 XNADVEVNGQBZMU-NSHDSACASA-N 451.867 3.461 5 50 JGBA aggregator CCCN(CCC)C[C@@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 8829789 KITRHJCDTQBMPC-LJQANCHMSA-N 465.572 3.282 5 50 JGBA CC[C@H](NC(=O)NCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1 1875326371 IKCQHTUNGUQKPW-CTNGQTDRSA-N 476.555 3.003 5 50 JGBA COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 1171993 APPYNFPVQUZQBQ-UHFFFAOYSA-N 469.519 3.476 5 50 JGBA O=C1C[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1ccccc1F 18324157 JZQNALFINDLLPG-GOSISDBHSA-N 466.391 3.207 5 50 JGBA Cn1cc(/C=C2/N=C(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)cn1 13959544 QYWGQMHVIHWRKQ-YBFXNURJSA-N 462.491 3.444 5 50 JGBA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c1 2986468 PEZFWOXAWOAUJT-UHFFFAOYSA-N 493.519 3.214 5 50 JGBA CN1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 16189137 BBRUNCKQWNVOIK-UHFFFAOYSA-N 459.934 3.089 5 50 JGBA CC1=NN(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)[C@](O)(C(F)(F)F)C1 13958081 YBUILCGIHSEOCU-OAHLLOKOSA-N 476.209 3.075 5 50 JGBA O=[N+]([O-])c1ccccc1S(=O)(=O)N(OCc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 606241589 ASGMNBOAMFWQBV-UHFFFAOYSA-N 493.475 3.014 5 50 JGBA O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1nnc([C@H]2CCCO2)s1 1904038 MGCGOTLCISZGQO-CQSZACIVSA-N 459.484 3.093 5 50 JGBA O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 3144056 GNYQSNLLPWNSAZ-UHFFFAOYSA-N 460.354 3.023 5 50 JGBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccccc2)CC1 13893143 VVAKMLDINXSUNF-UHFFFAOYSA-N 494.573 3.135 5 50 JGBA CC(=O)c1cccc(NC(=O)C(=O)[C@@H]2C(=O)N(C(=O)c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1 100742096 IUAQFCXQOHHISQ-OAQYLSRUSA-N 498.451 3.008 5 50 JGBA O=[N+]([O-])c1cccc(N(C[C@H](O)Cn2cnc3ccccc32)S(=O)(=O)c2ccccc2)c1 1150506 ZBIWXBSLXSQTMP-LJQANCHMSA-N 452.492 3.201 5 50 JGBA CCOC(=O)c1c(NC(=O)c2cc3nc(-c4nn(C)cc4[N+](=O)[O-])ccn3n2)sc2c1CCCC2 13961101 OTFQEJBKMNRWLV-UHFFFAOYSA-N 495.521 3.407 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 15659558 NHLQWTDDOZDGGM-OLROSQPISA-N 499.932 3.066 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1N1CCCC1 9934603 RUJACIQITOAZBL-UHFFFAOYSA-N 495.399 3.468 5 50 JGBA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 12294056 NDOHQNCPAMAMBR-WVWKGNOCSA-N 493.541 3.104 5 50 JGBA CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 1807592 QQLKXDMUIOLMNH-UHFFFAOYSA-N 471.491 3.337 5 50 JGBA O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 57223026 OZMPSQYAKAKIKO-UHFFFAOYSA-N 475.549 3.472 5 50 JGBA O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)cc(C(=O)O)c1 13896343 TWNZOGVMYGYWBP-UHFFFAOYSA-N 475.369 3.044 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1N=Cc3ccccc3[C@@H]21 248121418 DXSAHCHJDKAGLU-UARRHKHWSA-N 496.479 3.365 5 50 JGBA O=C(CN1C(=O)c2ccc(Br)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1174159 JTMIOTGZCHPWBF-UHFFFAOYSA-N 481.642 3.033 5 50 JGBA CCCN(CCC)C[C@H](O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 8829788 KITRHJCDTQBMPC-IBGZPJMESA-N 465.572 3.282 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccccc3[N+](=O)[O-])c2=O)=N1 34857428 GKEAXXZFEIECCG-OXRZLYTFSA-N 469.544 3.157 5 50 JGBA CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nc(CCCO)nc2N1 8741854 QKKDRBGLQSLKTO-HXUWFJFHSA-N 452.446 3.178 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-] 100744713 QNNBIDPVPCOEMM-QDGJQWLKSA-N 462.458 3.478 5 50 JGBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O 227022512 HZOKNNUDXLLVKD-BHDDXSALSA-N 479.420 3.499 5 50 JGBA COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 1155405 LXYOOJBBSYLWAI-NRFANRHFSA-N 463.450 3.257 5 50 JGBA CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@@H]32)C1=O 245328542 USNVOFYIDZDVOB-FLPMJASOSA-N 462.506 3.377 5 50 JGBA CC(=O)Oc1ccc(-c2cccc(C(=O)N[C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 1182054 GGKKFMHJBLFVPE-DHIUTWEWSA-N 450.447 3.011 5 50 JGBA O=C(NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12)c1ccc(Cl)cc1Cl 8826574 KGKISOOXXVBSEF-BZDHPDOMSA-N 488.283 3.145 5 50 JGBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1 8916918 XCLFDWHDQWQQEL-LJQANCHMSA-N 460.556 3.005 5 50 JGBA C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2[C@@H](C)O1 247989872 AALPIVGVOKXZLY-LLHUAEEESA-N 484.896 3.056 5 50 JGBA O=C(O)c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2cccc([N+](=O)[O-])c2)C3=O)cc(C(=O)O)c1 2869823 DQLDIVRQZWCMIL-UHFFFAOYSA-N 475.369 3.044 5 50 JGBA CCN=c1cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c-2cc1C 1500981493 DROUEUZBNAUJLR-UHFFFAOYSA-N 488.588 3.481 5 50 JGBA COC(=O)c1sc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2c1NC(=O)[C@@](F)(OC)C(F)(F)F 3616872 OKMZUXVKPLIFCH-CYBMUJFWSA-N 455.298 3.317 5 50 JGBA CCOCCCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100811369 UGJINWMKJNWTIK-SFHVURJKSA-N 459.550 3.355 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 247996848 QNNBIDPVPCOEMM-RZTYQLBFSA-N 462.458 3.478 5 50 JGBA CC1=NN(C(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)[C@@](O)(C(F)(F)F)C1 13958080 YBUILCGIHSEOCU-HNNXBMFYSA-N 476.209 3.075 5 50 JGBA COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@H](C)CNc1ccc([N+](=O)[O-])cc1Cl 8687486 XNADVEVNGQBZMU-LLVKDONJSA-N 451.867 3.461 5 50 JGBA aggregator CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 8738365 OUAHLGOJWOURHZ-ACDDUUFCSA-N 460.395 3.035 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](C)C(=O)O)cc1 16115131 GHSVNHIPMYVKDY-AUQXIXNCSA-N 455.467 3.134 5 50 JGBA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 245254843 CLGKSYUBPOAEEQ-RABNCREUSA-N 487.512 3.232 5 50 JGBA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)CCn1cc([N+](=O)[O-])cn1 2755082 JAVGKMUPALGDCP-UHFFFAOYSA-N 458.347 3.377 5 50 JGBA O=C(O)c1ccc2c(c1)C(=O)N(CCNc1ccc(C(=O)NC3CCCCC3)cc1[N+](=O)[O-])C2=O 16399661 IWABAMWPGIGVOG-UHFFFAOYSA-N 480.477 3.064 5 50 JGBA Cn1cnc2c1CC[C@H]1[C@@H]2CCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 1875351389 UHCVZDKJJUZRIX-FPOVZHCZSA-N 495.561 3.464 5 50 JGBA CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c([N+](=O)[O-])c1 18128732 FLFDWEIYVNJOOG-GASCZTMLSA-N 463.512 3.044 5 50 JGBA CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12 16383784 MYYYXJIFWNQBPI-UHFFFAOYSA-N 479.522 3.412 5 50 JGBA O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 1178450 YKDWBVVSGBXPAH-OAQYLSRUSA-N 458.426 3.228 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc([N+](=O)[O-])cc1 245226114 IPEGQBFRBNFJRQ-JKUBGBAOSA-N 472.453 3.192 5 50 JGBA CN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)S(=O)(=O)c1ccc(Br)cc1 1064902 YPYVTYAPQRQJEP-UHFFFAOYSA-N 453.274 3.228 5 50 JGBA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 899687 CRJOXMLKNURTSJ-UHFFFAOYSA-N 451.504 3.409 5 50 JGBA C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)C[C@H](C)O1 13601175 MKGZZZMJXBMWSR-STQMWFEESA-N 453.904 3.298 5 50 JGBA CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 12858562 FSTNBQKGYODMIU-UHFFFAOYSA-N 470.507 3.189 5 50 JGBA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 2837686 ZXVJAJSGVRSSJS-UHFFFAOYSA-N 474.930 3.346 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 2861592 GACHKAQSKFNQLX-UHFFFAOYSA-N 457.464 3.422 5 50 JGBA COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16247275 XSWBTGHDSVNGKJ-UHFFFAOYSA-N 468.462 3.065 5 50 JGBA CCOc1cccc(N2C(=O)C[C@@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 18143027 WRJJQFVUJWHXSA-HXUWFJFHSA-N 492.454 3.466 5 50 JGBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1 100674754 YETZARFYWXHNBQ-UHFFFAOYSA-N 460.515 3.220 5 50 JGBA O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCCC2)c1ccc(Cl)c([N+](=O)[O-])c1 9428054 FLQICPGERWZTIM-LBPRGKRZSA-N 497.982 3.358 5 50 JGBA CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](c4ccccc4)C[C@H]32)C1=O 229901059 USNVOFYIDZDVOB-HUJREVKFSA-N 462.506 3.377 5 50 JGBA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 13946275 KNGUTQFKQZFTRL-UHFFFAOYSA-N 470.507 3.189 5 50 JGBA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 16134065 OAXSVNKUSMDKLV-HXUWFJFHSA-N 460.402 3.349 5 50 JGBA CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 253571301 OUAHLGOJWOURHZ-CNZTYRRKSA-N 460.395 3.035 5 50 JGBA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 253487403 JVEWLFXQCRLVCY-QDBPOVDSSA-N 455.555 3.244 5 50 JGBA Cc1nn(CCc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2C)c(C)c1[N+](=O)[O-] 20294293 PGLLWFYLQAAHPD-UHFFFAOYSA-N 494.921 3.072 5 50 JGBA COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 32122936 ADLLNIAEHWWKAT-YVLHZVERSA-N 475.910 3.400 5 50 JGBA O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1CCOCc1ccccc1 2999792 SECDWXCFWWPJOH-AYIBLLACSA-N 454.482 3.484 5 50 JGBA COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 17988946 PNJBJLPWFNICHF-PMACEKPBSA-N 465.462 3.019 5 50 JGBA CCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 8741313 ADZDPHJKDIMRPX-UHFFFAOYSA-N 454.527 3.183 5 50 JGBA COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 97922813 KBQXAQBYNBPLQA-UHFFFAOYSA-N 484.461 3.031 5 50 JGBA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-] 9305002 NTVQYVMFNFGYFV-UHFFFAOYSA-N 484.538 3.184 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 100744677 AFYDRWOTDWEBLB-WWLNLUSPSA-N 460.442 3.254 5 50 JGBA COc1ccc(Cc2nnc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])s2)cc1OC 2842209 QHGBOEOKDFRLLC-UHFFFAOYSA-N 460.468 3.324 5 50 JGBA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)[C@H]1c1cccc([N+](=O)[O-])c1 22009877 LBSRZVRITCRLIU-QFIPXVFZSA-N 457.527 3.422 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 2475985 DPNIXHIHBPAKIO-UHFFFAOYSA-N 472.548 3.094 5 50 JGBA COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 9262124 HFCSLAKISSAMQR-CQSZACIVSA-N 484.538 3.262 5 50 JGBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 14185937 LKPYBHPAOQELRQ-UHFFFAOYSA-N 455.448 3.127 5 50 JGBA CCCCCNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] 16346271 RZMCDDUFOKXQIM-UHFFFAOYSA-N 465.528 3.114 5 50 JGBA O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9934656 PEXIOVUJGUSOKB-UHFFFAOYSA-N 452.492 3.417 5 50 JGBA C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@@H]12 248024241 MYYHYCWOZXBTFS-NOIAWWCKSA-N 484.896 3.056 5 50 JGBA O=C(Nc1ccccc1I)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12856171 MJTYXAIZSJTODJ-UHFFFAOYSA-N 453.236 3.288 5 50 JGBA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c([N+](=O)[O-])cc1OC 13897520 PYYHHTZTWKBWEH-UHFFFAOYSA-N 463.512 3.285 5 50 JGBA CC(C)c1ccccc1NC(=O)COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 9234628 NUUCVZNRXQDTHM-FMIVXFBMSA-N 450.451 3.283 5 50 JGBA COc1cccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C3=O)c1 9371529 WWVVEOHUGHXFIG-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA O=C1C[C@@H](CC(=O)N2CCC[C@H]2Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc2N1 1875340470 CSEKOZJKQDJNJB-JXFKEZNVSA-N 460.494 3.225 5 50 JGBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(Cc4cccnc4)c3nc12 100677795 MMAPOHBXLGWXFE-UHFFFAOYSA-N 491.960 3.367 5 50 JGBA COc1ccc(N(CC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 9057555 RGOQLUYYKDFWBT-UHFFFAOYSA-N 483.546 3.466 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c1)c1cccc([N+](=O)[O-])c1 239433018 XCHFDBDMOSTNOI-AEZRXPCCSA-N 472.453 3.192 5 50 JGBA CC(C)[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br)C(=O)O 12381999 ZKMVQZZMTXRLLT-RLGUWMIQSA-N 490.310 3.354 5 50 JGBA Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1C 2871715 ITESUTADHQKPBE-UHFFFAOYSA-N 454.512 3.252 5 50 JGBA O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1Cc1ccc(F)cc1 229903543 WHZDZLZOGSMDAZ-RDPSFJRHSA-N 466.469 3.304 5 50 JGBA COc1ccc(Cl)cc1N(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 13371855 YWUDDXBLVCAIIA-INIZCTEOSA-N 497.957 3.056 5 50 JGBA O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 3612901 CQPIFRSPXLOIFF-UHFFFAOYSA-N 451.457 3.336 5 50 JGBA CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCC(=O)NCc4ccccc4)n32)CO1 2867326 KJLBMJBGKAJSNP-UHFFFAOYSA-N 479.591 3.247 5 50 JGBA O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1cccc(Cl)c1 229904025 PDOWDAVQWWOSJZ-AVRDEDQJSA-N 454.870 3.433 5 50 JGBA O=c1c2ccc3c(=O)n(-c4ccccc4F)c(=O)c4ccc(c(=O)n1-c1ccccc1F)c2c34 1178191 HQEAIEVMVWFHNI-UHFFFAOYSA-N 454.388 3.322 5 50 JGBA O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1 2842082 QETLMZDODYSJQB-UHFFFAOYSA-N 462.553 3.286 5 50 JGBA Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9305237 JIANEARXMHSSSC-UHFFFAOYSA-N 460.903 3.038 5 50 JGBA COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 245226377 UNINJUMDLVLZPJ-OEXHBKKASA-N 487.512 3.206 5 50 JGBA CCc1cc2c(=O)n(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)c(C)nc2s1 2780899 BORNPZHTWFMEQQ-UHFFFAOYSA-N 456.484 3.076 5 50 JGBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccc(I)c1 9669105 UZXPCTDVPBBRGS-UHFFFAOYSA-N 496.330 3.036 5 50 JGBA Cc1cc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC(=O)Nc1nncs1 2868273 JXGMTJGNEZCVNQ-UHFFFAOYSA-N 483.915 3.226 5 50 JGBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 104268191 HNURFCJIJZLLPY-AFXVXQJMSA-N 466.453 3.356 5 50 JGBA COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 971817 MWPKAMXUELIEIL-OAQYLSRUSA-N 488.452 3.237 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N2CCOCC2)cc1 16115644 VVDKBAYJXSWKBS-OQKWZONESA-N 453.495 3.403 5 50 JGBA COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 2844586 DQFISKDLXUPZRI-UHFFFAOYSA-N 452.419 3.037 5 50 JGBA COC(=O)C[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 1848443883 QTBLJXNOHCTVHH-OAHLLOKOSA-N 460.874 3.085 5 50 JGBA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 16391947 XRVXWIKVLBOFIE-UHFFFAOYSA-N 484.538 3.435 5 50 JGBA O=C(CS[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccc(Br)cc1 105413421 BEMXSYKAPFPOJJ-HNNXBMFYSA-N 464.297 3.361 5 50 JGBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2C(=O)c1ccc(Cl)cc1 245329478 ZKVONUSPGCQWCG-FRYIKTPZSA-N 469.881 3.092 5 50 JGBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3[C@H]3O[C@]132 409413794 JBMNDNNOKRMRPC-KCEXFBHGSA-N 455.555 3.242 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1 674401 HWTGRSZOQOGTSU-UHFFFAOYSA-N 457.464 3.422 5 50 JGBA O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c1 2981409 PUQNZTZBCUMUKI-UHFFFAOYSA-N 460.354 3.023 5 50 JGBA O=C(c1ccccc1Br)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 20494676 VDWNBISMYXDULA-UHFFFAOYSA-N 493.333 3.295 5 50 JGBA COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc([N+](=O)[O-])c1 1049199 YUMJMSIRELURNB-UHFFFAOYSA-N 483.502 3.454 5 50 JGBA CC(=O)c1c2c(c3oc(=O)cc(C)c3c1O)[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)CC(=O)O2 218002549 PBGARJUYIJOFFN-NSHDSACASA-N 453.359 3.088 5 50 JGBA biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8742711 AZFWKBYJKONFBB-VOMPUTFMSA-N 483.933 3.360 5 50 JGBA COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C 2325894959 BKJNQIWSDXILLP-UHFFFAOYSA-N 469.549 3.238 5 50 JGBA C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 1005628 VRWLIXFCBXMBLR-RDDDGLTNSA-N 450.324 3.390 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@H]21 100886585 LAVOLJQNGIUJPS-ZHODDXKCSA-N 460.442 3.336 5 50 JGBA NC(=O)c1ccc(SCC(=O)/N=c2/sccn2Cc2ccccc2Cl)c([N+](=O)[O-])c1 1875254961 CAFBLYPWNAHSRC-ZBJSNUHESA-N 462.940 3.478 5 50 JGBA Cc1c(C)[n+]([O-])c([C@@H](c2ccc([N+](=O)[O-])cc2)C2C(=O)OC(C)(C)OC2=O)n1Cc1ccccc1 263587486 HKQUPXAXKSPYQN-FQEVSTJZSA-N 479.489 3.279 5 50 JGBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 2859511 VAYNMWUZPOTNBL-UHFFFAOYSA-N 488.957 3.388 5 50 JGBA CC(C)[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br)C(=O)O 12382000 ZKMVQZZMTXRLLT-ZKTNYTPDSA-N 490.310 3.354 5 50 JGBA CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 12412638 HOXPEGUSMMGBGG-FQEVSTJZSA-N 458.902 3.252 5 50 JGBA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 245255026 DRNYDDWCKMAVEX-RABNCREUSA-N 487.512 3.232 5 50 JGBA O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1875255184 MRIZJTXXTFFKDF-UGKGYDQZSA-N 475.472 3.333 5 50 JGBA Cn1c(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)nnc1-c1cccc([N+](=O)[O-])c1 9721049 PSCNHOOHQBECPP-UHFFFAOYSA-N 472.958 3.485 5 50 JGBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2C)n1C 13880036 VWMJARBFVLEEAB-UHFFFAOYSA-N 454.512 3.001 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 1815285 HDKLUJPESZOVSC-JKALPCAWSA-N 483.933 3.360 5 50 JGBA COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc(I)c1O 16662892 UIMWRJAKHOESNA-UHFFFAOYSA-N 469.279 3.236 5 50 JGBA O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 20533701 MYOMWTQNASKHHL-UHFFFAOYSA-N 473.532 3.143 5 50 JGBA CCOc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 2867117 GDALRYULFCCORR-UHFFFAOYSA-N 484.538 3.342 5 50 JGBA C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@@H]12 248056592 YUIRQXJSEOGENO-NOIAWWCKSA-N 484.896 3.056 5 50 JGBA CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21 1815892 VSUJEDBFYBKYMR-UHFFFAOYSA-N 466.563 3.005 5 50 JGBA CC1=C[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 245254842 CLGKSYUBPOAEEQ-GPDNFFQDSA-N 487.512 3.232 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)c(OC)c1 2814743 YOZVBFCCOUCBCB-UHFFFAOYSA-N 493.519 3.214 5 50 JGBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 9059414 ZESXMEZEPLKNKZ-UHFFFAOYSA-N 451.504 3.375 5 50 JGBA COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2294870 HONLXSMYSFFYGC-JOCHJYFZSA-N 462.458 3.371 5 50 JGBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccc(Cl)cc1 245329477 ZKVONUSPGCQWCG-BTHPGYMESA-N 469.881 3.092 5 50 JGBA COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 1174116 RMQQXSRLDWMJQB-HDICACEKSA-N 464.430 3.099 5 50 JGBA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 2298033 MYJFPEZEIOFBBQ-VLOXRPPESA-N 493.541 3.104 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818888 VNQDIOAVTDNXCZ-IZRHEXKLSA-N 475.526 3.372 5 50 JGBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 4542481 HNURFCJIJZLLPY-ODAXIHTASA-N 466.453 3.356 5 50 JGBA COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc([N+](=O)[O-])c1 8916093 CTQWUJMIRDIDKI-UHFFFAOYSA-N 461.496 3.054 5 50 JGBA O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F 15919355 JHZGTKAFPZSVRY-UHFFFAOYSA-N 478.484 3.142 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 2885317 HDHLLEHXBNGSIE-UHFFFAOYSA-N 492.735 3.424 5 50 JGBA COc1ccccc1NC(=O)C1=C(C)Nc2nc(CCCO)nn2[C@H]1c1ccccc1[N+](=O)[O-] 12377973 HIRQXZJITCHCLY-NRFANRHFSA-N 464.482 3.047 5 50 JGBA COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C2=O)cc1 230057773 OYXOJEHXLWFDSD-GBXCKJPGSA-N 464.478 3.178 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(OC)c1 2864409 TUUZZINOSWNIHU-UHFFFAOYSA-N 493.519 3.214 5 50 JGBA Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 101126991 RWKBEWYGQNTFOB-QDGJQWLKSA-N 460.490 3.375 5 50 JGBA COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc([N+](=O)[O-])c1 2873917 AKPVAUOCQUCUFH-UHFFFAOYSA-N 461.496 3.245 5 50 JGBA CCN(CC)C(=O)c1sc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)c(C(=O)OC)c1C 16346267 WRTIGLDJCSKWKC-UHFFFAOYSA-N 451.530 3.437 5 50 JGBA CCN1CCN(c2cc(N3CCN(C(=O)c4cccs4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 16383250 LAWBGVSIGKMNIF-MRXNPFEDSA-N 461.563 3.288 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 1834056 FWMOHJNSERLROP-JAORQVBISA-N 463.515 3.015 5 50 JGBA O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1CCOCc1ccccc1 2999795 SECDWXCFWWPJOH-ZOVQAKDCSA-N 454.482 3.484 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 2838389 KTHBMQYWHPYFPC-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 253487402 JVEWLFXQCRLVCY-OHLCYODYSA-N 455.555 3.244 5 50 JGBA Nc1cccc(C(=O)[C@H](C(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1 100742325 WQUGNUJNXOXSSG-KNQAVFIVSA-N 459.414 3.095 5 50 JGBA O=C1N=C(O)N(CCc2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 229978366 WQSIKLURSDAORR-SQJMNOBHSA-N 462.506 3.412 5 50 JGBA CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(C)ccc1C 2838339 UGCPYWHTBICPRV-UHFFFAOYSA-N 468.539 3.484 5 50 JGBA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16391959 QZLSGAOKGURVOC-HNNXBMFYSA-N 498.565 3.191 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 8951189 SASHCWWFWKGBAE-AHKWOKPRSA-N 475.526 3.372 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N[C@H]2COc3cccc(F)c32)cc1 1875308834 ACXCVHMESNSGKC-SFHVURJKSA-N 487.465 3.407 5 50 JGBA Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1C 2832838 ZRWFTADQIDWMCY-UHFFFAOYSA-N 454.512 3.001 5 50 JGBA COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N[C@H](C)CNc1ccc(Cl)cc1[N+](=O)[O-] 8398967 FMQBCCSWISTOPC-LLVKDONJSA-N 451.867 3.461 5 50 JGBA O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 104268169 FKQXHSGGLZJAFP-BJESRGMDSA-N 466.453 3.356 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 23550146 SASHCWWFWKGBAE-TURHCKHISA-N 475.526 3.372 5 50 JGBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 104268182 HNURFCJIJZLLPY-BJESRGMDSA-N 466.453 3.356 5 50 JGBA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8424961 PPPTUBIGKFLHET-UHFFFAOYSA-N 477.521 3.357 5 50 JGBA O=C(O)CCCCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 9067147 DVEOHIQWWGVLFP-NTCAYCPXSA-N 494.298 3.482 5 50 JGBA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 2880192 DGSGRHSNVXECGG-AWEZNQCLSA-N 469.523 3.127 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 854565 UTSWBQVGMFWRKB-UHFFFAOYSA-N 455.448 3.158 5 50 JGBA N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 2222033 BPYQGWMNWOZDOO-UHFFFAOYSA-N 466.906 3.256 5 50 JGBA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)s1 2965359 QSPIQIJZQCVGRI-IZZDOVSWSA-N 459.509 3.461 5 50 JGBA O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 4542477 FKQXHSGGLZJAFP-ODAXIHTASA-N 466.453 3.356 5 50 JGBA Cc1cc(N2C(=O)c3ccc(S(=O)(=O)c4ccc(C(=O)O)cc4)cc3C2=O)ccc1[N+](=O)[O-] 8424557 BWEOZHIJIVKXFD-UHFFFAOYSA-N 466.427 3.235 5 50 JGBA CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])cc(OC)c3oc2=O)cc1 12411642 IISMNUFKNQXEJR-UHFFFAOYSA-N 483.477 3.461 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 678160 BNDFIKUKAJYWHV-UHFFFAOYSA-N 451.504 3.375 5 50 JGBA biogenic,in-vitro Cc1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)cccc1C(=O)NN1C(=O)c2ccccc2C1=O 1109434 XRDLLVLICTZCFV-UHFFFAOYSA-N 458.430 3.025 5 50 JGBA O=C(CCCCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 16447422 LDUZLIMKFMEEAB-UHFFFAOYSA-N 450.495 3.100 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCc1cccnc1 8916886 ZGGFHYRURDZRSQ-UHFFFAOYSA-N 467.551 3.254 5 50 JGBA COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1[N+](=O)[O-] 1173370 GTEFNKZQDJXFNW-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA COc1cccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccccc2)c1 1143674 UWZQXDPCBZVHTN-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 20602225 QRTVCFRHTCSFKO-UHFFFAOYSA-N 474.539 3.262 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 1759368 HHWFQRNCILLGMI-OLROSQPISA-N 483.933 3.360 5 50 JGBA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc([N+](=O)[O-])c1 9225807 AVMKWIOOORXVTK-UHFFFAOYSA-N 474.539 3.062 5 50 JGBA O=C1CCCN1c1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 4126380 LDTVJTOVPUFLCZ-UHFFFAOYSA-N 498.483 3.251 5 50 JGBA COc1ccc(CCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 14186079 ZQVSGNRSXZXFRV-UHFFFAOYSA-N 469.519 3.158 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCC([C@H]2CCCN(C(=O)C(F)(F)F)C2)CC1 1875308976 KMKIRFOBRXVGSJ-HOCLYGCPSA-N 486.491 3.443 5 50 JGBA O=c1/c(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)sc2nc3cc(Br)cnc3n12 6457072 KFXQDKDSLOFEDQ-SXGWCWSVSA-N 468.292 3.313 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)[C@@H]12 101875762 HWCDJEXOLMOTBA-MQYXYMALSA-N 460.442 3.336 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 239439323 ZTOUCCVWYACNCQ-NQNIXMJNSA-N 457.486 3.198 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8809391 CCOIJSWJQINUQF-VOMPUTFMSA-N 483.933 3.360 5 50 JGBA O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 1178119 UILCDJZMSMEOMS-OAQYLSRUSA-N 458.426 3.228 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 1815283 HDKLUJPESZOVSC-SQWSFHKJSA-N 483.933 3.360 5 50 JGBA CCOc1cccc(N2C(=O)C[C@H](N3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)C2=O)c1 100129413 WRJJQFVUJWHXSA-FQEVSTJZSA-N 492.454 3.466 5 50 JGBA CC(C)Oc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 5944726 YULYGVFOYYNEDU-UHFFFAOYSA-N 454.527 3.181 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1cccc([N+](=O)[O-])c1 239433021 XCHFDBDMOSTNOI-ZNHHMURHSA-N 472.453 3.192 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=N1 16699995 QZBOEGDMEDPLPS-OXRZLYTFSA-N 469.544 3.157 5 50 JGBA O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 653843 SOQSMWBBFCZZBU-MRXNPFEDSA-N 494.199 3.023 5 50 JGBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccccc2)CC1 8398226 PFCSIFKRUHEFJW-UHFFFAOYSA-N 480.546 3.139 5 50 JGBA CCOC(=O)c1sc(NC(=O)[C@@H](C)n2nc(C)c([N+](=O)[O-])c2C)c(C(=O)OCC)c1C 16474812 PXPRIHCFOJLFTE-GFCCVEGCSA-N 452.489 3.331 5 50 JGBA O=c1c2cc(I)ccc2nc(/C=C/c2ccc([N+](=O)[O-])cc2)n1CCCO 16115724 BYOUXYOJTSLKKH-RUDMXATFSA-N 477.258 3.462 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC[C@@H]1CCCO1 8666159 YNRXTFFBNKAZIK-SFHVURJKSA-N 480.974 3.350 5 50 JGBA aggregator Cc1nn(C)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1[N+](=O)[O-] 2777524 IWOLAVPZDQDAJI-GFCCVEGCSA-N 458.544 3.251 5 50 JGBA COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c([N+](=O)[O-])cc1OC 2875557 TVWMBXRLCCNMAO-UHFFFAOYSA-N 463.512 3.475 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 22258579 OZIODIWMKNRWLJ-OBXYEHHASA-N 483.933 3.360 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1cccc([N+](=O)[O-])c1 239434006 YWJQZQPBHWXVJN-ZNHHMURHSA-N 472.453 3.192 5 50 JGBA CCOC(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c(C(=O)OCC)c1C 2896521 VIPJGCUUDYNRTJ-UHFFFAOYSA-N 450.425 3.269 5 50 JGBA Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])n1 9013162 KHKVTYPBGZVVRO-UHFFFAOYSA-N 455.540 3.049 5 50 JGBA COc1ccc(CCn2ccc3nc4ccn(-c5ccccn5)c(=O)c4cc3c2=O)cc1OC 36360233 VLYXEISAAWEQIF-UHFFFAOYSA-N 454.486 3.356 5 50 JGBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(C(F)(F)F)n(C)n1 20214701 BABXAZKWGLEFCO-UHFFFAOYSA-N 455.422 3.356 5 50 JGBA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 675433 PFIMQRLHVIXYKP-UHFFFAOYSA-N 455.492 3.433 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)[C@@H]21 101875767 HWCDJEXOLMOTBA-UHVFKWDWSA-N 460.442 3.336 5 50 JGBA O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 13324015 FKKSBXOUJHIMBA-KGLIPLIRSA-N 477.926 3.414 5 50 JGBA CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 20214462 BABADHRDHYOFPU-UHFFFAOYSA-N 494.921 3.246 5 50 JGBA CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 2910637 HXOTXWLYJQAUCJ-ZZODWALSSA-N 499.570 3.410 5 50 JGBA O=C(CSc1nc2ccccc2[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2488971 VQDVYHVREPBSLD-UHFFFAOYSA-N 475.533 3.491 5 50 JGBA COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 2867052 WROKBCDCKQPAGI-HNNXBMFYSA-N 498.565 3.191 5 50 JGBA CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c([N+](=O)[O-])c1 6149072 FLFDWEIYVNJOOG-GJZGRUSLSA-N 463.512 3.044 5 50 JGBA Cc1nn(-c2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 9193031 LJXSBSKEXKKFGR-UHFFFAOYSA-N 459.462 3.158 5 50 JGBA COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n32)cc1 43759556 WWVKCDGEUZEJQU-IMEWXKHHSA-N 493.541 3.104 5 50 JGBA COC(=O)C[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 1848443882 QTBLJXNOHCTVHH-HNNXBMFYSA-N 460.874 3.085 5 50 JGBA COc1cc(-c2nc(-c3ccc(NC(=O)Cn4nc([N+](=O)[O-])cc4C)cc3)no2)cc(OC)c1OC 12446605 IVNXJRPKRXEGQA-UHFFFAOYSA-N 494.464 3.481 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1 239174513 QDXSVDXSTOSPTG-JYKFVMEGSA-N 472.453 3.192 5 50 JGBA COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c([N+](=O)[O-])c1 16213126 RWUCVDJXBRSUPR-UHFFFAOYSA-N 490.321 3.183 5 50 JGBA COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 18245055 NKVNZNZVDVIDAL-BGYRXZFFSA-N 465.462 3.019 5 50 JGBA CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 12412649 NHRKTOMYMLWPDX-SFHVURJKSA-N 453.480 3.435 5 50 JGBA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 20533700 HLHPPVWZWFRSSA-UHFFFAOYSA-N 473.532 3.143 5 50 JGBA COc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 870065 TXLFLALWFWQSOZ-UHFFFAOYSA-N 455.492 3.115 5 50 JGBA O=C1NCC2(CCN(C(=O)c3ccc4[nH]c5ccccc5c(=O)c4c3)CC2)Oc2ccccc21 1875361607 WPNVHBAHQIFOIA-UHFFFAOYSA-N 453.498 3.479 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 8818849 SASHCWWFWKGBAE-BLVIHRCYSA-N 475.526 3.372 5 50 JGBA COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 8660867 XPXNMERTJSXRAU-VUUXHMSQSA-N 456.454 3.147 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl 9008628 VLTBOSORFMRMQE-YWFITGJYSA-N 483.933 3.360 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 100744685 JEYWVUYUZSDNDC-KLDKWKSESA-N 460.442 3.254 5 50 JGBA Cc1nn(C)c(C(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1[N+](=O)[O-] 2777523 IWOLAVPZDQDAJI-LBPRGKRZSA-N 458.544 3.251 5 50 JGBA O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1cccc([N+](=O)[O-])c1 8741216 ZEGPSZVPPTXHND-UHFFFAOYSA-N 467.511 3.091 5 50 JGBA COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 16215374 VADXIRGSFOIELM-UHFFFAOYSA-N 493.519 3.214 5 50 JGBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c([N+](=O)[O-])c2)cc1 101931774 PLNOMQDJKYLXTC-WVZRZZCNSA-N 490.516 3.465 5 50 JGBA O=[N+]([O-])c1cnn(CCNS(=O)(=O)c2ccc(NC3Cc4ccccc4C3)c(Cl)c2)c1 2325823284 MMRDMMSMABLSLB-UHFFFAOYSA-N 461.931 3.003 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 2058960 HBOWQSKLFMOLNC-CNSVBDKNSA-N 463.515 3.015 5 50 JGBA Cc1cc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)ccc1Cl 4125263 KDUKHSRMFTTXDL-UHFFFAOYSA-N 474.945 3.121 5 50 JGBA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CC[C@H](C)C3 2780164 OKNBBKMDZPNZHW-NSHDSACASA-N 468.495 3.021 5 50 JGBA C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)C[C@@H](C)O1 13601172 MKGZZZMJXBMWSR-BETUJISGSA-N 453.904 3.298 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(Cc4ccco4)c3nc12 100564662 GPJDGMZWJIARFI-UHFFFAOYSA-N 453.502 3.051 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N1CCC([C@H]2CCCN(C(=O)C(F)(F)F)C2)CC1 1875308977 KMKIRFOBRXVGSJ-ZBFHGGJFSA-N 486.491 3.443 5 50 JGBA CN(CCCC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2862503 UTUKHINDYVHTJE-UHFFFAOYSA-N 456.318 3.397 5 50 JGBA CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)OC4(CCCCC4)OC3=O)[C@H]2C1 245326862 MNBNVJSJKUHPGM-DNVCBOLYSA-N 472.494 3.046 5 50 JGBA CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCN3C(=O)C=CC3=O)c-2cc1C 44784099 DROUEUZBNAUJLR-WMMMYUQOSA-N 488.588 3.481 5 50 JGBA in-vitro COc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)cc1[N+](=O)[O-] 100795631 YSUUEFUVIQSZLK-KDIGXEEGSA-N 478.457 3.179 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)[C@H]12 101875757 HWCDJEXOLMOTBA-NHRGSCSFSA-N 460.442 3.336 5 50 JGBA O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(N3CCN(CCO)CC3)nn12 19901802 RVIIDGGOWUACSV-UHFFFAOYSA-N 457.559 3.239 5 50 JGBA O=C(c1sc2cc([N+](=O)[O-])ccc2c1Cl)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1 1117545 YGGHNYCKEXFSFK-ZDUSSCGKSA-N 468.988 3.274 5 50 JGBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)cc4C)c3)CC2)cc1 8385730 JAEOYBIVTRDLDJ-UHFFFAOYSA-N 455.540 3.217 5 50 JGBA O=c1/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc([C@H]3COc4ccccc4O3)nn12 16267326 WLRSEVLGCSEBAZ-GTBBCORBSA-N 474.454 3.379 5 50 JGBA CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1 95921417 YLQODGGPIHWTHR-UHFFFAOYSA-N 454.439 3.277 5 50 JGBA in-vitro O=C(NC(=S)Nc1ccc(I)cn1)c1ccc([N+](=O)[O-])cc1Cl 1131634 HNYOOCOFMIWDCM-UHFFFAOYSA-N 462.656 3.375 5 50 JGBA COc1ccc(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 14185998 NVHWEQDNVUZACH-UHFFFAOYSA-N 499.545 3.432 5 50 JGBA O=c1/c(=C\c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3n12 6296773 XFIUXCWJDAUEHX-DEDYPNTBSA-N 479.495 3.133 5 50 JGBA COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccc(Br)cc1 9234726 CXZIQLNSBYCSBE-XBXARRHUSA-N 474.267 3.492 5 50 JGBA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 16134066 OAXSVNKUSMDKLV-FQEVSTJZSA-N 460.402 3.349 5 50 JGBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)n1 6023875 KDWMDDCYEJWDLE-IZZDOVSWSA-N 453.480 3.454 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1 16699998 ONEMLECLZOJZOV-OXRZLYTFSA-N 469.544 3.157 5 50 JGBA Cc1nn(C)c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1[N+](=O)[O-] 8456238 PJBZDDZZJUMEDW-UHFFFAOYSA-N 473.555 3.136 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCCC(=O)O)cc1 16114936 YILVTWLOUUTIHK-HMMYKYKNSA-N 455.467 3.136 5 50 JGBA CCOC(=O)C1=C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 19858485 CDEOTIRNCQTTAU-QFIPXVFZSA-N 499.955 3.242 5 50 JGBA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCCN21 245247244 SNEZOXROAPVRQK-XMODTWTHSA-N 480.908 3.296 5 50 JGBA Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 2883243 WCWNFMCYBFDVPL-UHFFFAOYSA-N 453.904 3.359 5 50 JGBA COc1ccc(OC)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 854471 VFRKYJYMPGTXLX-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)COc1ccc([N+](=O)[O-])cc1 13778799 PLAKVDMNUYPQTP-UHFFFAOYSA-N 474.473 3.213 5 50 JGBA COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)ccc(O)c12 31298214 BJPYMDSMDBCKEP-AZNHHPMHSA-N 496.512 3.063 5 50 JGBA biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 8425279 HBOWQSKLFMOLNC-YMFQVDJJSA-N 463.515 3.015 5 50 JGBA COc1cc(C(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c([N+](=O)[O-])cc1OC 1129863 HASVFQXYSHOPKC-UHFFFAOYSA-N 485.518 3.385 5 50 JGBA CCn1nccc1CN(CCc1ccc(OC)c(OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 20602543 HACXSQXVDATHBY-UHFFFAOYSA-N 474.539 3.262 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(C[C@H]4CCCO4)c3nc12 100809880 IOBSCCLZUBBZDP-PKOBYXMFSA-N 457.534 3.107 5 50 JGBA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 239248072 XZPDBALEIIYFAU-HXWZHSPTSA-N 457.486 3.198 5 50 JGBA COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 870061 MSBNGXQZVLMJFC-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21 248335151 MMBCUTPJVMZYSX-HCWCBTOOSA-N 480.908 3.296 5 50 JGBA CCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)N2CCOCC2)c1C 2879610 FMFOYYDSOQBYIY-UHFFFAOYSA-N 461.496 3.175 5 50 JGBA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1 1749605 NDOHQNCPAMAMBR-VLOXRPPESA-N 493.541 3.104 5 50 JGBA COc1cccc(C(=O)COC(=O)c2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)c1 1154126 PRQUTXZMAHLKSY-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 13856824 HYBABMVNEUQVHP-CALCHBBNSA-N 467.865 3.440 5 50 JGBA Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 13880322 ZXOSULKLNKIXJM-UHFFFAOYSA-N 454.512 3.001 5 50 JGBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1 16426192 ZTJNATYHCOWMFZ-UHFFFAOYSA-N 468.539 3.047 5 50 JGBA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2865403 HQAUJQIPFQEOCE-UHFFFAOYSA-N 461.521 3.216 5 50 JGBA CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 8854652 PZBHXHGSMJTZPJ-GOSISDBHSA-N 466.604 3.244 5 50 JGBA O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247339432 RSMMQWYWDHQFQF-LUKWVAJMSA-N 466.453 3.356 5 50 JGBA O=C(CN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 2773327 CNHCULQMHDHJPO-UHFFFAOYSA-N 460.398 3.409 5 50 JGBA Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n1C 12427682 XQKSPOHKDKSGDS-UHFFFAOYSA-N 487.876 3.175 5 50 JGBA C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)C[C@@H](C)O1 13601166 MKGZZZMJXBMWSR-CHWSQXEVSA-N 453.904 3.298 5 50 JGBA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 13324013 FKKSBXOUJHIMBA-ZIAGYGMSSA-N 477.926 3.414 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12 100445206 DAVVTPNCNRGHGY-IBGZPJMESA-N 481.560 3.215 5 50 JGBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 2818202 HZKQLBRGHPGZTG-UHFFFAOYSA-N 469.475 3.200 5 50 JGBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCc2ccccc2C1 1174352 UOMMAOSXAGCPPA-UHFFFAOYSA-N 451.504 3.375 5 50 JGBA COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1[N+](=O)[O-] 100744796 RMQQXSRLDWMJQB-ROUUACIJSA-N 464.430 3.099 5 50 JGBA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1[N+](=O)[O-] 239222094 UJAUUYBCILNUDQ-RZTYQLBFSA-N 460.442 3.254 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8398723 VNQDIOAVTDNXCZ-XOLAGQJISA-N 475.526 3.372 5 50 JGBA Cn1cnc2c1CC[C@@H]1[C@H]2CCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 1875351391 UHCVZDKJJUZRIX-TZIWHRDSSA-N 495.561 3.464 5 50 JGBA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 16384216 GYSPTMLJHKZRSQ-UHFFFAOYSA-N 451.457 3.336 5 50 JGBA CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(C)ccc1OC 2838478 KZJKOEDOGURIJJ-UHFFFAOYSA-N 484.538 3.184 5 50 JGBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2696291 KODZTGLEQZWTMX-UHFFFAOYSA-N 453.476 3.364 5 50 JGBA COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 239284693 BXGRRDAMTIFNNK-YPAWHYETSA-N 473.441 3.433 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1 2704242 ONEMLECLZOJZOV-XGHXRCDJSA-N 469.544 3.157 5 50 JGBA COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)c1cc([N+](=O)[O-])ccc1OC 9184841 HWYSRAVPVGJYQW-UHFFFAOYSA-N 474.473 3.456 5 50 JGBA NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 2890904 UFXUKQGFWYFNDT-UHFFFAOYSA-N 450.523 3.097 5 50 JGBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NC[C@H]1CCCO1 8666160 YNRXTFFBNKAZIK-GOSISDBHSA-N 480.974 3.350 5 50 JGBA aggregator CC(=O)OCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OCC(C)C)cc1 12382350 GPLCJIOLGZWXCV-HYARGMPZSA-N 469.494 3.080 5 50 JGBA COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 2866456 KWIUNNHEVPDIST-UHFFFAOYSA-N 463.493 3.205 5 50 JGBA COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 245226375 UNINJUMDLVLZPJ-LQJXHGKSSA-N 487.512 3.206 5 50 JGBA O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1cccc([N+](=O)[O-])c1 2876418 MWOMMHVHTKRFIU-UHFFFAOYSA-N 453.904 3.440 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@@H]12 101875608 LAVOLJQNGIUJPS-MQYXYMALSA-N 460.442 3.336 5 50 JGBA COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1 15660069 XPXNMERTJSXRAU-FGEXJBCWSA-N 456.454 3.147 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1 239046855 FXGNXPCJFVEAFG-UCHKQQSZSA-N 472.453 3.192 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 13755990 SASHCWWFWKGBAE-DLIQOCPWSA-N 475.526 3.372 5 50 JGBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)ccc1O 227067290 AAXSHIZYBXAEFI-BHDDXSALSA-N 461.430 3.360 5 50 JGBA CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 12412636 HOXPEGUSMMGBGG-HXUWFJFHSA-N 458.902 3.252 5 50 JGBA COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1OC 2060842 XNAFZJONICFDLP-UHFFFAOYSA-N 499.545 3.166 5 50 JGBA CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21 100826697 VNBUBFZEVWJSTR-UHFFFAOYSA-N 472.954 3.041 5 50 JGBA COc1ccc(OC)c(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 1138577 HQKJGIOMVXAHQR-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)O 2978913 UJTIKYNXCZKLHK-UHFFFAOYSA-N 455.448 3.127 5 50 JGBA CC(C)Oc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 9041588 PGEZKJQRJMUPKE-UHFFFAOYSA-N 454.527 3.181 5 50 JGBA Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1 68203670 VMJFTOSOFDEKTM-UHFFFAOYSA-N 471.542 3.163 5 50 JGBA in-man O=C1N=C(O)N(CCc2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 229978357 WQSIKLURSDAORR-OFVILXPXSA-N 462.506 3.412 5 50 JGBA O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 1119090 KBXILBLQULMOMM-UHFFFAOYSA-N 455.492 3.133 5 50 JGBA COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 6088713 IJPBYZALUJDYSQ-UHFFFAOYSA-N 489.462 3.174 5 50 JGBA COc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8441615 JILACHSGYUZJAZ-UHFFFAOYSA-N 499.545 3.432 5 50 JGBA O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(F)cc1 101275198 GZELVHYNZOHHMS-RTBURBONSA-N 453.426 3.149 5 50 JGBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@H]2C1=O 227022327 HMBXWFXTMTZORJ-LUCIHVKJSA-N 480.908 3.296 5 50 JGBA CC1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1 15746078 FCGVKUNPJHYYTC-UHFFFAOYSA-N 462.547 3.481 5 50 JGBA O=C1C[C@@H](CC(=O)N2CCC[C@@H]2Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)c2ccccc2N1 1875340471 CSEKOZJKQDJNJB-OXJNMPFZSA-N 460.494 3.225 5 50 JGBA CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 253571302 OUAHLGOJWOURHZ-RQJAOHDJSA-N 460.395 3.035 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 8809394 HHWFQRNCILLGMI-OBXYEHHASA-N 483.933 3.360 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@@H]12 101876710 LRSVEBUXJAZFKS-MQYXYMALSA-N 460.442 3.336 5 50 JGBA CC(=O)Oc1ccc(-c2cccc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 1182053 GGKKFMHJBLFVPE-XZOQPEGZSA-N 450.447 3.011 5 50 JGBA COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 35877219 LXDKZDGRULJAKZ-UHFFFAOYSA-N 454.435 3.335 5 50 JGBA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 253487401 JVEWLFXQCRLVCY-NUCMZNAFSA-N 455.555 3.244 5 50 JGBA O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1875255183 MRIZJTXXTFFKDF-SIKLNZKXSA-N 475.472 3.333 5 50 JGBA O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 2763461 CMOQBABOSBFIOG-UHFFFAOYSA-N 459.256 3.261 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1 239046854 FXGNXPCJFVEAFG-PWCQDKJGSA-N 472.453 3.192 5 50 JGBA CCOC(=O)c1ccc(CNS(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)o1 3621133 CBAAJPXNIQPJLD-UHFFFAOYSA-N 473.463 3.095 5 50 JGBA Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc(C)c(C)c4c3=O)o2)c(C)c1[N+](=O)[O-] 2779298 XEPFNARWNCYIRQ-UHFFFAOYSA-N 456.484 3.130 5 50 JGBA O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 2828457 BZDBCHPPWBUUAK-GTBBCORBSA-N 474.454 3.379 5 50 JGBA COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1 8834811 MYJFPEZEIOFBBQ-WVWKGNOCSA-N 493.541 3.104 5 50 JGBA CC(=O)Oc1ccc2c(=O)oc(-c3cccc(N4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)c3)nc2c1 714764 PNZLMCBRJLTUHB-UHFFFAOYSA-N 471.381 3.489 5 50 JGBA CCOC(=O)C1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2F)CC1 16286205 IJGHZYRWXXWNIU-UHFFFAOYSA-N 472.473 3.200 5 50 JGBA CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCCCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 22009872 LBSRZVRITCRLIU-JOCHJYFZSA-N 457.527 3.422 5 50 JGBA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)CCC2=O)c([N+](=O)[O-])c1 16361728 CQUHWPGRCWAMQJ-UHFFFAOYSA-N 450.373 3.427 5 50 JGBA COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1160953 YWYUBTKQCBFNNM-UHFFFAOYSA-N 466.899 3.492 5 50 JGBA O=C(NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12)c1ccc(Cl)cc1Cl 12374510 KGKISOOXXVBSEF-QSNWEANLSA-N 488.283 3.145 5 50 JGBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccn2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C 230069523 NQCFJWSGJWKHTC-KDSXSNECSA-N 458.474 3.374 5 50 JGBA COc1ccc(CCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1OC 8398238 MIZGWAAKOTUWFO-UHFFFAOYSA-N 499.545 3.166 5 50 JGBA Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)c1c([N+](=O)[O-])c(C)nn1C 2735493 ZFCLBGKIULJLKD-UHFFFAOYSA-N 458.347 3.446 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1Cl 8964968 VLTBOSORFMRMQE-VOMPUTFMSA-N 483.933 3.360 5 50 JGBA Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4cccc([N+](=O)[O-])c4)cn23)n(C)c1=O 2546710 ORBVTNIDEBJXCI-UHFFFAOYSA-N 495.293 3.013 5 50 JGBA COC(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc([N+](=O)[O-])c1 1112881 VWOIICSHKJNEQC-UHFFFAOYSA-N 461.496 3.198 5 50 JGBA CC(=O)Oc1ccc(-c2cccc(C(=O)N[C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 12380015 GGKKFMHJBLFVPE-GOTSBHOMSA-N 450.447 3.011 5 50 JGBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12 100631401 KHMISPNDKUSAMZ-UHFFFAOYSA-N 456.527 3.318 5 50 JGBA Cc1nn(Cn2cc(NC(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)cn2)c(C)c1Cl 2786227 GSITUOMMEKRNAY-UHFFFAOYSA-N 472.893 3.471 5 50 JGBA COc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 827608 YCZVJAZCRDJOHM-UHFFFAOYSA-N 499.545 3.466 5 50 JGBA COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9637229 CPYOFVHKTOLOAJ-NRFANRHFSA-N 464.482 3.047 5 50 JGBA O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(-c2cnc3ccccc3n2)c1 2880668 JQGHEBWMSBEWQI-UHFFFAOYSA-N 453.414 3.440 5 50 JGBA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CO)c3ccccc32)c([N+](=O)[O-])c1 8660869 XPXNMERTJSXRAU-QQNJPBSNSA-N 456.454 3.147 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 2914711 LSVKJFUKWXRCJA-CNSVBDKNSA-N 463.515 3.015 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 1834054 FWMOHJNSERLROP-JCAJYURWSA-N 463.515 3.015 5 50 JGBA O=[N+]([O-])c1ccc(S(=O)(=O)c2cnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1 2310407 IOOAFOMMVDSKHM-UHFFFAOYSA-N 459.914 3.338 5 50 JGBA COC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 2907332 MANSCOAOAJYIKP-UHFFFAOYSA-N 469.475 3.215 5 50 JGBA COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 15722494 RSMIKEUNSNMMCI-UHFFFAOYSA-N 477.539 3.066 5 50 JGBA O=C(O)[C@H]1[C@@H](C(=O)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)[C@H]2C=C[C@H]1C2 225748664 AFZJMFHNTWKMCQ-MWDDYTRKSA-N 489.937 3.270 5 50 JGBA O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1 239105267 IDJSWJZDTPYAHS-ZNHHMURHSA-N 472.453 3.192 5 50 JGBA C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3cc(OCC(F)(F)F)cc([N+](=O)[O-])c3)nc2N1 1005626 VRWLIXFCBXMBLR-HQJQHLMTSA-N 450.324 3.390 5 50 JGBA O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 1184756 SBOVBDFFCUSGAG-UHFFFAOYSA-N 455.492 3.287 5 50 JGBA CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9305111 ROUYJLOQHVWPEP-UHFFFAOYSA-N 498.565 3.249 5 50 JGBA CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc([N+](=O)[O-])cc3)c2=O)=N1 16700695 WKGXMDKGJGTJFJ-OBXYEHHASA-N 483.571 3.404 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@H](C)C(=O)O)cc1 16115133 GHSVNHIPMYVKDY-NPQOUYBPSA-N 455.467 3.134 5 50 JGBA O=C(O)CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 22258215 QNCICDNFGKUUFV-SFQUDFHCSA-N 476.283 3.109 5 50 JGBA COc1ccc(CCNC(=O)Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1OC 1915558 VDQRDWZGXUSXBD-UHFFFAOYSA-N 494.529 3.409 5 50 JGBA CC(C)(C)SCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 2991822 JYWSTOGBMUNFFN-UHFFFAOYSA-N 451.570 3.438 5 50 JGBA C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2)c1ccc(C[C@@H]2CCCC2=O)cc1 1857526224 BCYDEGYSDPYBLJ-GKBFQHABSA-N 463.534 3.418 5 50 JGBA O=C(COc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1174957 SZGJZGHTJJUVEZ-UHFFFAOYSA-N 481.530 3.174 5 50 JGBA COC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@@H](C)C2 1808620 XPZOHDAQKRUFMC-LLVKDONJSA-N 471.491 3.193 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 2886115 FCUFPWKUKWRVNW-CYBMUJFWSA-N 468.329 3.397 5 50 JGBA CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccccc3[N+](=O)[O-])c2=O)=N1 34857429 GKEAXXZFEIECCG-GTENMVSRSA-N 469.544 3.157 5 50 JGBA COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)cc1OC 8822415 NXZCPQUGLUIFTC-UHFFFAOYSA-N 475.508 3.447 5 50 JGBA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O 990363 JPYPJMWDAIDSCC-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA COc1ccc(C(=O)[C@@H](OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1 1163240 OOEWCINYRCWBQB-QHCPKHFHSA-N 474.425 3.367 5 50 JGBA CC(=O)O[C@@H]1CS[C@@H](Oc2ccc3c(=O)c4ccccc4oc3c2)[C@H](OC(C)=O)[C@H]1OC(C)=O 25781825 OMXXUYDVBRYTBW-GNLZIIPMSA-N 486.498 3.193 5 50 JGBA Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2CCCN21 245328264 USJBZSAYAXICMV-GSRZOBFVSA-N 480.908 3.296 5 50 JGBA Cc1cc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)ccc1Br 1076685 CTQWJCDQZPXCMU-UHFFFAOYSA-N 456.318 3.379 5 50 JGBA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1177731 AQBHLYOGHGMXLX-UHFFFAOYSA-N 451.504 3.409 5 50 JGBA O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 137836230 HTIGCRRTALNJER-PWRODBHTSA-N 476.401 3.260 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 36008620 NHLQWTDDOZDGGM-ZMUHTPIZSA-N 499.932 3.066 5 50 JGBA CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 9305575 MIIQRCCIPZFCSN-UHFFFAOYSA-N 454.512 3.175 5 50 JGBA O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1 2065201 HZTYISBOMUWSCH-UHFFFAOYSA-N 480.432 3.038 5 50 JGBA CCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)CC2)c(F)c1 8666221 AWKVHISJBMJMNQ-UHFFFAOYSA-N 483.544 3.041 5 50 JGBA O=C(CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1ccccc1 1893974 SWRRMOYPYAESCF-UHFFFAOYSA-N 453.520 3.492 5 50 JGBA O=C(NC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl 15134131 KGKISOOXXVBSEF-OZQHCQBDSA-N 488.283 3.145 5 50 JGBA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c([N+](=O)[O-])cc1OC 2848096 DUERPDASVJXNRH-UHFFFAOYSA-N 463.512 3.429 5 50 JGBA CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 9934674 WODGEIJYEUEJFD-UHFFFAOYSA-N 470.507 3.189 5 50 JGBA CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]21 100892045 LRSVEBUXJAZFKS-ZHODDXKCSA-N 460.442 3.336 5 50 JGBA Cn1cnc2c1CC[C@@H]1[C@@H]2CCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 1875351390 UHCVZDKJJUZRIX-PZJWPPBQSA-N 495.561 3.464 5 50 JGBA COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)c1 9635905 VYMXRVDUVLKBBS-UHFFFAOYSA-N 464.931 3.102 5 50 JGBA Cn1cnc2c1CC[C@H]1[C@H]2CCCN1C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 1875351388 UHCVZDKJJUZRIX-CTNGQTDRSA-N 495.561 3.464 5 50 JGBA COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)c1 1155272 NGPQCFDMUOHEBU-UHFFFAOYSA-N 460.398 3.444 5 50 JGBA O=[N+]([O-])c1cccc(N(C[C@@H](O)Cn2cnc3ccccc32)S(=O)(=O)c2ccccc2)c1 1150508 ZBIWXBSLXSQTMP-IBGZPJMESA-N 452.492 3.201 5 50 JGBA Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3Cc3ccco3)c(=O)n2c1 100627292 DPYPGDJVIYPXOP-UHFFFAOYSA-N 453.502 3.051 5 50 JGBA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2310728 VOAOPSMHEZNZMN-KRXBUXKQSA-N 459.461 3.265 5 50 JGBA C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3[C@@H]3O[C@@]312 409413798 JBMNDNNOKRMRPC-UMQMBYRUSA-N 455.555 3.242 5 50 JGBA COc1ccc(CCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 2985944 HTADCRXKVYBUIX-UHFFFAOYSA-N 469.519 3.158 5 50 JGBA O=C(CSc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Nc1ccc([N+](=O)[O-])cc1 13839498 NXZCTDYADRCBKF-UHFFFAOYSA-N 457.560 3.491 5 50 JGBA CSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 2073778 FOMOLHRLWLHOBN-LJQANCHMSA-N 453.436 3.342 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1/C=C/c1ccccc1 8398726 VNQDIOAVTDNXCZ-XKQPWAERSA-N 475.526 3.372 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccco3)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O 199122701 HTCZVYAVWCEEIZ-ZMVGRULKSA-N 485.452 3.469 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1 239174514 QDXSVDXSTOSPTG-YPKJATJDSA-N 472.453 3.192 5 50 JGBA COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCOCC2)cc1[N+](=O)[O-] 1065384 PWVCXEQGHKHDHR-UHFFFAOYSA-N 450.904 3.220 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 8425278 HBOWQSKLFMOLNC-UBXANZILSA-N 463.515 3.015 5 50 JGBA CC[C@H](NC(=O)NCc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1 1875326372 IKCQHTUNGUQKPW-FPOVZHCZSA-N 476.555 3.003 5 50 JGBA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1 1178449 YKDWBVVSGBXPAH-NRFANRHFSA-N 458.426 3.228 5 50 JGBA Cc1cccc([N+](=O)[O-])c1-n1cc(CCCNC(=O)c2nnn(-c3ccccc3)c2C(F)F)nn1 2325851177 RFWZBXVYOYIRMU-UHFFFAOYSA-N 482.451 3.365 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(Cc4cccnc4)c3nc12 13464918 UUSMEHDVSFFTBU-GOSISDBHSA-N 464.529 3.371 5 50 JGBA O=c1/c(=C/c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])sc2nc3ccccc3n12 9234695 VLKXACPJEVJSAE-UYRXBGFRSA-N 479.495 3.133 5 50 JGBA COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1 230060037 TXPZSXRWIJIRNS-NVQXNPDNSA-N 484.468 3.490 5 50 JGBA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)c1ccc([N+](=O)[O-])cc1 239046857 FXGNXPCJFVEAFG-ZNHHMURHSA-N 472.453 3.192 5 50 JGBA COc1ccc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1OC 8396693 SKBHHMDSTFTKFN-UHFFFAOYSA-N 471.491 3.446 5 50 JGBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)OCN2C(=O)c3ccccc3C2=O)cc1 8829872 VHZGDRIEDRSTHP-HMAPJEAMSA-N 485.452 3.471 5 50 JGBA aggregator COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 16391962 QZLSGAOKGURVOC-OAHLLOKOSA-N 498.565 3.191 5 50 JGBA CN(CCCC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 16362209 FXFHSAPFXIICNA-UHFFFAOYSA-N 459.568 3.477 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N1CCC([C@@H]2CCCN(C(=O)C(F)(F)F)C2)CC1 1875308975 KMKIRFOBRXVGSJ-GOEBONIOSA-N 486.491 3.443 5 50 JGBA CC(=O)Oc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1C(=O)O 16264897 CYCAVQMTHISSRW-FPAXGFGJSA-N 498.447 3.095 5 50 JGBA C[N+](C)(C)c1ccc([Sn](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169818863 OHWIKAKUCOOKSV-UHFFFAOYSA-N 485.239 3.261 5 50 JGBA C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@H]2[C@@H](C)O1 248024235 MYYHYCWOZXBTFS-LLHUAEEESA-N 484.896 3.056 5 50 JGBA CN(C)C1CCN(c2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)nc2)CC1 2325776738 QNIUUOPMOZAJOE-UHFFFAOYSA-N 482.570 3.052 5 50 JGBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1 1151961 TUTZZSZLRUYIRX-UHFFFAOYSA-N 454.302 3.394 5 50 JGBA O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnn(COc3ccc(Br)cc3)c2)cc1 2803699 UEXLAIVHTUVZRB-UHFFFAOYSA-N 453.274 3.391 5 50 JGBA O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 4133699 NATOITVDXHOKTO-UHFFFAOYSA-N 475.343 3.156 5 50 JGBA O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 239248071 XZPDBALEIIYFAU-BLTUZGSGSA-N 457.486 3.198 5 50 JGBA CCOc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1[N+](=O)[O-] 1109992 IJBPGISMSBTNFH-UHFFFAOYSA-N 486.291 3.428 5 50 JGBA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 15441621 ZLYQZRUDZYBEDG-UHFFFAOYSA-N 489.557 3.359 5 50 JGBA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)CC1 4121820 HJJMBMXOPRWKPK-UHFFFAOYSA-N 469.567 3.479 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N[C@H](C)C(=O)O)cc1 22258328 WNMXURUCWLWDJO-NPQOUYBPSA-N 455.467 3.134 5 50 JGBA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nnc(CCc2ccccc2)s1 1071001 CWHSQIHBEJATDP-UHFFFAOYSA-N 451.306 3.138 5 50 JGBA O=c1c(Br)c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cnn1-c1ccccc1 9891967 NCKWAJXWYASRTH-UHFFFAOYSA-N 456.300 3.230 5 50 JGBA COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)c(OC)c2)c2cccc([N+](=O)[O-])c2)cc1OC 1187770 KCCGBMCRXUGYDN-UHFFFAOYSA-N 495.488 3.488 5 50 JGBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(C[C@H]4CCCO4)c3nc12 100675159 XWPQPTMRKSNQGH-MRXNPFEDSA-N 484.965 3.102 5 50 JGBA COc1ccc(CC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC 2847809 AQEBVBPMLAJRJD-UHFFFAOYSA-N 463.493 3.083 5 50 JGBA COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 8666118 CVOORRKGTBHGFO-UHFFFAOYSA-N 491.522 3.349 5 50 JGBA aggregator CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C1 8854653 PZBHXHGSMJTZPJ-SFHVURJKSA-N 466.604 3.244 5 50 JGBA COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8666230 VWGIXGPGSIBJLQ-UHFFFAOYSA-N 498.483 3.468 5 50 JGBA O=C(Nc1ccccc1[N+](=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 16134063 PWALJXRCDDFTEV-HXUWFJFHSA-N 460.402 3.349 5 50 JGBA O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1178008 VCHKBQHIPSDNDS-UHFFFAOYSA-N 465.531 3.260 5 50 JGBA CC(C)(C)SCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 2991951 KJILVDWCOICCRO-UHFFFAOYSA-N 451.570 3.438 5 50 JGBA Cc1c(NC(=O)c2ccc(I)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C 1192857 YUXPKHNLGGXCME-UHFFFAOYSA-N 478.246 3.250 5 50 JGBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 4542479 HNURFCJIJZLLPY-LUKWVAJMSA-N 466.453 3.356 5 50 JGBA O=[N+]([O-])C(Br)(Br)CCC(Br)(Br)[N+](=O)[O-] 4403757 GSQZNEWFQMFWDB-UHFFFAOYSA-N 463.702 3.207 5 50 JGBA Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(C[C@@H]4CCCO4)c3nc12 16713891 IOBSCCLZUBBZDP-HKUYNNGSSA-N 457.534 3.107 5 50 JGBA CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1 2816716 BBBCYIDMOGOWDI-UHFFFAOYSA-N 475.951 3.203 5 50 JGBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 2881047 CRPJMXPQCMVYMI-UHFFFAOYSA-N 487.987 3.072 5 50 JGBA O=C(O)c1cc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc(C(=O)O)c1 3144217 ZZEWGICMSKVGGS-UHFFFAOYSA-N 475.369 3.044 5 50 JGBA CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 2881189 TYVHAMWUNCWKKP-UHFFFAOYSA-N 455.496 3.371 5 50 JGBA COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 8660868 XPXNMERTJSXRAU-ZQFKLAOWSA-N 456.454 3.147 5 50 JGBA O=[N+]([O-])c1c(Nc2ccccc2I)cc(N2CCOCC2)c2nonc12 9046101 MGJSXSIPMCFNFE-UHFFFAOYSA-N 467.223 3.316 5 50 JGBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccncc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C 229813381 ONSLGYPPXYOJSG-KIVTUJJHSA-N 458.474 3.374 5 50 JGBA COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)N[C@@H]2COc3cccc(F)c32)cc1 1875308833 ACXCVHMESNSGKC-GOSISDBHSA-N 487.465 3.407 5 50 JGBA CC1CCC(NS(=O)(=O)c2ccc(N3CCCN(C[C@H]4CCCO4)CC3)c([N+](=O)[O-])c2)CC1 247980507 GHAKYUWNUZKCMS-SOAGJPPSSA-N 480.631 3.143 5 50 JGBA O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)O)cc1 2924258 HDEQQWBFRYLMTC-UHFFFAOYSA-N 494.372 3.404 5 50 JGBA O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 239438967 ZGKKPIWWHKICTN-FDGCDDQTSA-N 502.479 3.166 5 50 JGBA Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] 16097934 CGFLXNFIKAIVKU-UHFFFAOYSA-N 453.542 3.269 5 50 JGBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 22258575 OZIODIWMKNRWLJ-BUDOKORBSA-N 483.933 3.360 5 50 JGBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1 239174511 QDXSVDXSTOSPTG-BQLROHOASA-N 472.453 3.192 5 50 JGBA O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1CCOCc1ccccc1 2999793 SECDWXCFWWPJOH-ZCOIRKDISA-N 454.482 3.484 5 50 JGBA CCCCOc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)NCC(=O)OCC)cc1 15944899 VEGORYIYJLNRQV-RCCKNPSSSA-N 469.494 3.224 5 50 JGBA Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCN1CCOCC1)C3=O 20352238 SQNXREXJHGJRQX-JOCHJYFZSA-N 463.490 3.277 5 50 JGBA CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 12412648 NHRKTOMYMLWPDX-GOSISDBHSA-N 453.480 3.435 5 50 JGBA COc1cc2c(S(=O)(=O)N(C)C)cc3c4c(c(OC)c(OC)c3c2cc1OC)CN(C)CC4 824520484 NNEPIYJVJGWFGZ-UHFFFAOYSA-N 474.579 3.266 5 50 JGBA biogenic CC(=O)Oc1ccc(-c2cccc(C(=O)N[C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1 12380016 GGKKFMHJBLFVPE-PKTZIBPZSA-N 450.447 3.011 5 50 JGBA CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 2881364 IOBDRHCCOOEFPW-UHFFFAOYSA-N 454.512 3.427 5 50 JGBA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 1178118 UILCDJZMSMEOMS-NRFANRHFSA-N 458.426 3.228 5 50 JGBA COC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@H](C)C2 1808618 XPZOHDAQKRUFMC-NSHDSACASA-N 471.491 3.193 5 50 JGBA O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 2828455 BZDBCHPPWBUUAK-WKRCLWGVSA-N 474.454 3.379 5 50 JGBA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3OC)s2)c([N+](=O)[O-])c1 13689080 QDEVNGZVKVZLGE-UHFFFAOYSA-N 475.508 3.447 5 50 JGBA Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCS(=O)(=O)[C@H](c2cc(F)c(Cl)cc2Cl)C1 1875389548 SEVFRPFBSHKJKR-INIZCTEOSA-N 462.286 3.356 5 50 JGBA