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Cc1c(N=c2[nH]c(N3CC(O)C3)nc(=NCCCN3CCOCC3)[nH]2)cccc1[N+](=O)[O-] 1871646299 XVKLPIAZEFDWAD-UHFFFAOYSA-N 444.496 -0.009 5 10 IBBE CN(CC(=O)N1CCO[C@@H](CN2CCOCC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1454287497 DHGZCDKMBSJYEB-INIZCTEOSA-N 442.494 -0.225 5 10 IBBE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCN(CCO)CC2)CC1 59422562 OAZIZYUUPNTUPG-UHFFFAOYSA-N 441.510 -0.405 5 10 IBBE O=C(NC[C@]12COCCN1C(=O)COC2)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 1595388716 DAOPDIANSGXXBW-HXPMCKFVSA-N 436.396 -0.169 5 10 IBBE CCc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NC[C@H](C)O)[nH]2)cc1[N+](=O)[O-] 1871621986 WBAZSPZJODWGMM-AWEZNQCLSA-N 446.512 -0.163 5 10 IBBE O=C(CN1C[C@H]2COC[C@@H](C1)O2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 518798586 IAWCDLXCCIJARR-IYBDPMFKSA-N 440.478 -0.473 5 10 IBBE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1312988014 JUVFWYNWFYYKJO-HUUCEWRRSA-N 426.451 -0.126 5 10 IBBE O=C(O)C[C@@H](NC(=S)NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O 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COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2)cc1[N+](=O)[O-] 1293005011 PBMPAYOPCPQIGY-UHFFFAOYSA-N 448.480 -0.155 5 10 IBBE COc1ccc(NC(=O)COc2cn(CCO)c(CN3CC(O)C3)cc2=O)c([N+](=O)[O-])c1 1870696401 FCQSFHPHLRHFPO-UHFFFAOYSA-N 448.432 -0.049 5 10 IBBE O=C(N=c1nnc(CCC(=O)N2CCN(CCO)CC2)c(O)[nH]1)c1ccc([N+](=O)[O-])cc1 1859134803 UFEYBJWEWXWVNY-UHFFFAOYSA-N 445.436 -0.771 5 10 IBBE CC(=O)NCCNC1=C(c2ccccc2[N+](=O)[O-])C(=O)N(CCN2CCOCC2)C1=O 1863597459 HXFIESBVMXHFLL-UHFFFAOYSA-N 431.449 -0.267 5 10 IBBE O=C([C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 1570092386 OUBYCXISVHAGDE-KBPBESRZSA-N 437.478 -0.326 5 10 IBBE COC(=O)CCN1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@@H]1C 1631789128 QKHZFDDEAZHVFS-ZDUSSCGKSA-N 428.467 -0.031 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1867830606 NYNDKSRCMJKEEE-SECBINFHSA-N 425.354 -0.583 5 10 IBBE CC1(C)S[C@H]2[C@H](NC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2[C@H]1C(=O)O 1866023819 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CS(=O)(=O)c1ccc(N2CCN(C(=O)CN3CCOCC3=O)CC2)c([N+](=O)[O-])c1 468267577 FRHKJBWLSOSOKF-UHFFFAOYSA-N 426.451 -0.494 5 10 IBBE NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1 1860743070 TWLXIYACPKLBBB-UHFFFAOYSA-N 434.434 -0.076 5 10 IBBE CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865719463 ZEPGUFCZYUTFCT-ZDUSSCGKSA-N 444.448 -0.635 5 10 IBBE O=C([C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN2CCOC[C@@H]2C1 612566723 ATVVVYDLPDXFNV-LZWOXQAQSA-N 440.478 -0.738 5 10 IBBE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 1683917634 BLDLNLZJZIPYHU-ZFWWWQNUSA-N 426.451 -0.126 5 10 IBBE CO[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CCO1 1473641031 LFQRTMBUJFYTSS-QGZVFWFLSA-N 428.467 -0.268 5 10 IBBE COc1ccc(C(=O)NCCNC(=S)N[C@H](CCC(N)=O)C(=O)O)cc1[N+](=O)[O-] 585866144 CQVNSBHZNYEHMJ-SNVBAGLBSA-N 427.439 -0.484 5 10 IBBE Cc1cc(C(=O)NCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc1[N+](=O)[O-] 497338551 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O=C(CN1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1)N1CCOCC1 518918103 NWWOPSYFDCRBMF-OAHLLOKOSA-N 449.464 -0.205 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N[C@H]3CCN(S(C)(=O)=O)C3)c([N+](=O)[O-])c2)CC1 1655633663 VBNXYCANCPMEEH-ZDUSSCGKSA-N 447.539 -0.023 5 10 IBBE O=C([C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN2CCOC[C@H]2C1 612566724 ATVVVYDLPDXFNV-YCPHGPKFSA-N 440.478 -0.738 5 10 IBBE O=C(CN1CCOC[C@@H]1CCO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 767593823 SFYKOTTUTXPKAA-INIZCTEOSA-N 442.494 -0.489 5 10 IBBE CCN(CC)C(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1463810387 RYVGLTHPXYTRBM-UHFFFAOYSA-N 441.510 -0.114 5 10 IBBE COc1cc(C(=O)N[C@H](CO)C(=O)NCCCC(=O)NC2CC2)c([N+](=O)[O-])cc1OC 1867807040 REPMZWHXPBZWJC-CYBMUJFWSA-N 438.437 -0.122 5 10 IBBE C[C@@H]1C(=O)N(C)CN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1460340495 SKPAFRNEPBTFHQ-CYBMUJFWSA-N 425.467 -0.452 5 10 IBBE O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@@H]1CCN(CCN2CCOCC2)C1 1146196144 HLGRDEGUJGTAOW-OAHLLOKOSA-N 441.510 -0.604 5 10 IBBE O=[N+]([O-])c1cccc(F)c1S(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 521155097 PUUCYSNLBMCAJB-UHFFFAOYSA-N 438.459 -0.383 5 10 IBBE O=C(CN1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1)N1CCOCC1 1873789837 BKHQLCWYCBPHDJ-UHFFFAOYSA-N 445.432 -0.806 5 10 IBBE CN(C)S(=O)(=O)N1CCCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 461318265 QMZSFJHTTXANFP-UHFFFAOYSA-N 441.466 -0.339 5 10 IBBE CS(=O)(=O)C[C@H]1CN(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCO1 1198230860 SKIJZFPRNZFJMO-QGZVFWFLSA-N 426.495 -0.011 5 10 IBBE O=C(NC[C@@]12COCCN1C(=O)COC2)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1254316237 OHMXPUCZRYFSRJ-FQEVSTJZSA-N 447.448 -0.310 5 10 IBBE COC(=O)[C@@H]1CN(C)C(=O)CN1C(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 1616588420 GKARQCARNGFQIU-KRWDZBQOSA-N 447.448 -0.281 5 10 IBBE CC1(C)S[C@H]2[C@H](NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2[C@H]1C(=O)O 1866026052 KOLUSLNPQKTYJE-WQGACYEGSA-N 448.413 -0.178 5 10 IBBE Cc1c(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCO)[nH]2)cccc1[N+](=O)[O-] 1871644949 DOZWUZOZHNSWBW-UHFFFAOYSA-N 432.485 -0.416 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](CCO)[C@@H](CO)C3)c([N+](=O)[O-])c2)CC1 1643311278 OCCHWIJHSIFDPC-HUUCEWRRSA-N 428.511 -0.042 5 10 IBBE COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)cc4c(=O)oc1c2c34 257561209 VAXNJGHUQUHOGC-JKHXBYLASA-N 448.336 -0.272 5 10 IBBE biogenic O=C(O)CN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@@H]1CS(=O)(=O)C[C@H]1O 1866340925 RUFACHLMKRJQCG-HUUCEWRRSA-N 443.434 -0.884 5 10 IBBE O=C(CN1C[C@@H]2C[C@H]1C[S@@]2=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1307894613 UOGFRIFSODUUIU-WTCZBGTRSA-N 442.519 -0.367 5 10 IBBE COC(=O)C[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)c([N+](=O)[O-])c2)C1 1872993513 QMBBYLBVNYAOGA-BXUZGUMPSA-N 434.405 -0.154 5 10 IBBE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 1585932472 LAGYUNRCIFFZRL-YOEHRIQHSA-N 440.478 -0.195 5 10 IBBE CN(CC(=O)N1CCC[C@@H]2OCCNC(=O)[C@H]21)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1632871708 JQQBLDPZAWUZLJ-HOCLYGCPSA-N 426.451 -0.279 5 10 IBBE CS(=O)(=O)c1ccc(N2CCN(C(=O)C3CN(S(C)(=O)=O)C3)CC2)c([N+](=O)[O-])c1 1441332020 HYWBYGLHPDRHFS-UHFFFAOYSA-N 446.507 -0.462 5 10 IBBE CN(C(=O)COC(=O)CSc1ccc(C(N)=O)cc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1 24748249 NTKRQTQTFVBUDH-NSHDSACASA-N 445.475 -0.026 5 10 IBBE O=C(CN1CCCS1(=O)=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 490953413 DEMIZYVQKVDZTJ-UHFFFAOYSA-N 432.480 -0.537 5 10 IBBE CN(C)S(=O)(=O)N1CCN(C(=O)CN2C(=O)C(F)(F)c3cc([N+](=O)[O-])ccc32)CC1 1130636048 DFWPNVWINZDNSI-UHFFFAOYSA-N 447.420 -0.016 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@H]3CCNC3=O)CC2)cc1[N+](=O)[O-] 1586927540 DQYNQEQELXHWJB-GFCCVEGCSA-N 426.451 -0.038 5 10 IBBE O=C(O)CN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@H]1CS(=O)(=O)C[C@H]1O 1866340926 RUFACHLMKRJQCG-LSDHHAIUSA-N 443.434 -0.884 5 10 IBBE Cc1c(N=c2[nH]c(N3CC(O)C3)nc(=NCCN3CCOCC3)[nH]2)cccc1[N+](=O)[O-] 1871643990 LABFQBXQPKMPDM-UHFFFAOYSA-N 430.469 -0.399 5 10 IBBE CC(=O)N1CCN(c2ccc(C(=O)N3CCN4CCOC[C@]4(CO)C3)cc2[N+](=O)[O-])CC1 1472060768 CUIGFXIRNRHRAZ-OAQYLSRUSA-N 447.492 -0.218 5 10 IBBE O=C1CN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)C2(CN1)COC2 1537421784 SKFSRWHXFXTTFI-CYBMUJFWSA-N 438.462 -0.277 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1867830607 NYNDKSRCMJKEEE-VIFPVBQESA-N 425.354 -0.583 5 10 IBBE COCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871574664 SXPROXDFAPPWMF-UHFFFAOYSA-N 427.849 -0.130 5 10 IBBE CN1CCN(CC2CN(C(=O)CN(C)S(=O)(=O)c3cccc([N+](=O)[O-])c3)C2)CC1 1141387390 LRKQBYUUIATSLX-UHFFFAOYSA-N 425.511 -0.079 5 10 IBBE CC[C@H](NC(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NCCC(=O)NCC(=O)OC 1867797447 KAHFEOIYNGHQJZ-ZDUSSCGKSA-N 437.453 -0.035 5 10 IBBE CN1CCN(C(=O)N2CCN(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)CC1 1585237707 RMYADDRMPMQRQQ-UHFFFAOYSA-N 444.448 -0.298 5 10 IBBE CN(C)CCNC(=O)CN1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 1873788173 ASIGWXSWSJOAGK-UHFFFAOYSA-N 448.524 -0.133 5 10 IBBE CN(C)S(=O)(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 25739300 JPRKHFCRFUBQCZ-UHFFFAOYSA-N 425.423 -0.859 5 10 IBBE COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34 257561210 VAXNJGHUQUHOGC-KWNLQUTKSA-N 448.336 -0.272 5 10 IBBE biogenic COCCN1CCCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O 470226483 OVAQBMKJAKHQGO-UHFFFAOYSA-N 428.467 -0.030 5 10 IBBE COc1cc(C(=O)N[C@H](CO)C(=O)NCCC2OCCCO2)c([N+](=O)[O-])cc1OC 1867807180 TXNYQPHTDOPECH-GFCCVEGCSA-N 427.410 -0.028 5 10 IBBE O=C(NCCC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc([N+](=O)[O-])cc1 28640533 RFQHZWKMJJQJDD-UHFFFAOYSA-N 433.465 -0.282 5 10 IBBE O=C(CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21)N1CCN2CCOC[C@]2(CO)C1 1558534489 ZXADPYQYRFBCRJ-QGZVFWFLSA-N 426.376 -0.061 5 10 IBBE NC(=O)C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCc1ccc(S(N)(=O)=O)cc1 1861030045 IOJYXSCDLSWIHL-OAHLLOKOSA-N 449.445 -0.468 5 10 IBBE CN1CCN(C(=O)N2CCN(C(=O)CN3C(=O)COc4ccc([N+](=O)[O-])cc43)CC2)CC1 1585237056 ICMOPIGRPQNUAB-UHFFFAOYSA-N 446.464 -0.168 5 10 IBBE O=C1NC(=O)[C@H]2CN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)C[C@@H]12 1891395443 PBBCZFRYODLTJN-QLFBSQMISA-N 436.446 -0.131 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3CCN(S(C)(=O)=O)C3)c([N+](=O)[O-])c2)CC1 1655633662 VBNXYCANCPMEEH-CYBMUJFWSA-N 447.539 -0.023 5 10 IBBE CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)CC2)CC1 443710956 QIDDITMHEFPURT-UHFFFAOYSA-N 447.539 -0.466 5 10 IBBE O=C(CCC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1cccc([N+](=O)[O-])c1 1648500750 ONHSIXUBFBYLQK-WBVHZDCISA-N 425.463 -0.140 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3C[C@H](CO)[C@@H](CCO)C3)c([N+](=O)[O-])c2)CC1 1643311279 OCCHWIJHSIFDPC-LSDHHAIUSA-N 428.511 -0.042 5 10 IBBE NS(=O)(=O)c1ccc(CNC(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1 1860754777 BMKQXJKWQBUNLJ-UHFFFAOYSA-N 448.461 -0.398 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3OCCN(C)C3=O)CC2)cc1[N+](=O)[O-] 1440435878 TZPLFRNUPVBJSA-HNNXBMFYSA-N 442.450 -0.707 5 10 IBBE CN(C)S(=O)(=O)NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 169898121 DCGRAJSVWRQDKV-UHFFFAOYSA-N 439.450 -0.422 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3CCn4c(CO)nnc4C3)c([N+](=O)[O-])c2)CC1 557685682 HPZHUXAMOLSCGX-UHFFFAOYSA-N 437.482 -0.365 5 10 IBBE CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865718832 PCKDJKADORDCMX-CYBMUJFWSA-N 444.448 -0.635 5 10 IBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCOCC1)=C(N)O2 1865726096 SIFFKJAEBBORAO-ZDUSSCGKSA-N 443.416 -0.454 5 10 IBBE O=C(c1cc2c(cc1[N+](=O)[O-])OCCO2)N1CCN(S(=O)(=O)N2CCOCC2)CC1 31248318 GGVLNHQIWADHTO-UHFFFAOYSA-N 442.450 -0.299 5 10 IBBE CC(=O)NCCN(C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1473585615 USYMNZNCHQJLOK-UHFFFAOYSA-N 427.483 -0.504 5 10 IBBE COCCN1C[C@@H](C(=O)N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1=O 1638904894 UPOIPYGTOJJXNR-ZDUSSCGKSA-N 428.467 -0.174 5 10 IBBE COCCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871706698 ANJJIYALNJPEOU-UHFFFAOYSA-N 437.457 -0.385 5 10 IBBE O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(F)c1 604027815 CXNGJUVGNQDMQO-UHFFFAOYSA-N 438.459 -0.383 5 10 IBBE O=C(CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1)N[C@H]1CCS(=O)(=O)C1 1565965830 QVNJVMHMDSAUCR-LBPRGKRZSA-N 428.442 -0.205 5 10 IBBE CNC(=O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 1618686129 XGIBTQSYFNRICO-AWEZNQCLSA-N 439.494 -0.504 5 10 IBBE CN(CC(=O)N1CCN2CCOC[C@]2(CO)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1647080054 CYOGGOHPLOSNRR-QGZVFWFLSA-N 428.467 -0.879 5 10 IBBE NC(=O)CC[C@H](NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCN1CCOCC1 2330594667 SERABEXYARRGOM-KRWDZBQOSA-N 433.465 -0.193 5 10 IBBE COCCOCC(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 169829654 CLXLOWKZJVWCBX-UHFFFAOYSA-N 434.405 -0.475 5 10 IBBE Cc1c(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NC[C@H](C)O)[nH]2)cccc1[N+](=O)[O-] 1871646308 XZSSFFDTCMEZKX-ZDUSSCGKSA-N 432.485 -0.417 5 10 IBBE O=C(CN1CCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1)N1CCOCC1 603944559 MYJXVZJNFFESFJ-UHFFFAOYSA-N 445.432 -0.806 5 10 IBBE O=C(Nc1nnc(CCC(=O)N2CCN(CCO)CC2)c(O)n1)c1cccc([N+](=O)[O-])c1 1859133120 CGHBHUIMHCQWGN-UHFFFAOYSA-N 445.436 -0.193 5 10 IBBE O=C(CN1CCN(S(=O)(=O)CCc2ccccc2[N+](=O)[O-])CC1)N1CCOCC1 500833806 PLNGAOOUNKAYNW-UHFFFAOYSA-N 426.495 -0.057 5 10 IBBE C[C@@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865726401 LQMPYOVMKVDNNS-SKDRFNHKSA-N 431.405 -0.816 5 10 IBBE O=C1CCN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CCN1 1318306506 RWBBZLCPJWLIQO-UHFFFAOYSA-N 427.483 -0.468 5 10 IBBE CS(=O)(=O)NC[C@@H]1COCCN1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1560044913 SMCHPIATUQUSOW-QGZVFWFLSA-N 441.510 -0.507 5 10 IBBE COc1ccc(NC(=O)COc2nonc2CC(=O)N(CCO)CCO)c([N+](=O)[O-])c1 1872627904 AUUGFDJENXIWPF-UHFFFAOYSA-N 439.381 -0.640 5 10 IBBE Cn1cc(/C=C\C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(C)c1=O 740844299 SPXCYVHFYZJZPC-YVMONPNESA-N 427.417 -0.010 5 10 IBBE O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 609880636 AZTUNKFTZYLQOY-HUUCEWRRSA-N 449.464 -0.158 5 10 IBBE CN1CCN(S(=O)(=O)N2CCN(C(=O)Cc3ccc(F)cc3[N+](=O)[O-])CC2)CC1 1540750608 TZPSQQRMMLPXNA-UHFFFAOYSA-N 429.474 -0.087 5 10 IBBE CC(=O)NCCN1C(=O)C(NCCN2CCOCC2)=C(c2ccccc2[N+](=O)[O-])C1=O 1863591715 LRKGFMRPPQYSCF-UHFFFAOYSA-N 431.449 -0.267 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(c3cc(=O)n(C)c(O)n3)CC2)c([N+](=O)[O-])c1 1891301092 KYFNGOGGUHTXMV-UHFFFAOYSA-N 425.423 -0.086 5 10 IBBE COC(=O)[C@](C)(NC(=O)CN1CCN(S(C)(=O)=O)CC1)c1cccc([N+](=O)[O-])c1 1648462397 VLMAGUBJLVSGMK-QGZVFWFLSA-N 428.467 -0.324 5 10 IBBE C[C@H]1C(=O)N(C)CN1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1473607666 AFQCJTZNAFYTAS-ZDUSSCGKSA-N 425.467 -0.452 5 10 IBBE O=C(CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21)N1CCN2[C@@H](CNS2(=O)=O)C1 1178720754 HRLDZJGKMVHFJC-JTQLQIEISA-N 431.377 -0.606 5 10 IBBE O=c1nc(NSc2ccccc2[N+](=O)[O-])[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 206955268 UZGJXGLKMIHNAM-PMXXHBEXSA-N 436.406 -0.242 5 10 IBBE CN(C)S(=O)(=O)N1CC(NC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])s2)C1 1530849682 BVLRSZIHWMGXAE-NSHDSACASA-N 431.496 -0.132 5 10 IBBE CCO[C@@H]1COC[C@H]1NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1617933725 WECPGOKINAHJEQ-IAGOWNOFSA-N 442.494 -0.179 5 10 IBBE CC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 468152700 KBWWNLPGOPUCSY-HNNXBMFYSA-N 437.501 -0.170 5 10 IBBE NC(=O)C[C@@H](NC(=O)C=Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCOCC1 2330596279 MLLXHRFQXHHTFE-QGZVFWFLSA-N 433.465 -0.193 5 10 IBBE CS(=O)(=O)N1CCN(c2ccc(C(=O)N3CCN(CCO)CC3)cc2[N+](=O)[O-])CC1 1860882107 JODZBOZKGZEIQS-UHFFFAOYSA-N 441.510 -0.574 5 10 IBBE O=C([C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)N1CCN2[C@H](CNS2(=O)=O)C1 1456176423 SNNBRHYPHBVCGV-GHMZBOCLSA-N 429.480 -0.378 5 10 IBBE COCCNC(=O)CN1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1 513113870 TUAANULQYCLILJ-CQSZACIVSA-N 437.453 -0.301 5 10 IBBE NC(=O)CN1CCN(C(=O)c2cc(I)cc([N+](=O)[O-])c2)CC1=O 1161392671 BARBLFDHBOOBNQ-UHFFFAOYSA-N 432.174 -0.031 5 10 IBBE O=[N+]([O-])c1ccc(S(=O)(=O)CCN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 544072465 UFNILENVRMHENS-UHFFFAOYSA-N 448.523 -0.437 5 10 IBBE COc1cc(C(=O)NCCNC(=S)N[C@H](CCC(N)=O)C(=O)O)ccc1[N+](=O)[O-] 585858045 NFQWEARCZLGPSP-SNVBAGLBSA-N 427.439 -0.484 5 10 IBBE CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)c2nn(C)cc2[N+](=O)[O-])CC3)CC1 1327915373 CSTSLOWEFCQRTP-CYBMUJFWSA-N 430.469 -0.095 5 10 IBBE Cn1cc(C(=O)N2CCN(c3nccc(N4CCOCC4)n3)CC2)cc([N+](=O)[O-])c1=O 1890123100 HMNHTOJFDRLIOI-UHFFFAOYSA-N 429.437 -0.118 5 10 IBBE C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1469342125 JPNHIMJCDOMPGR-CYBMUJFWSA-N 427.483 -0.206 5 10 IBBE CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 1683917632 BLDLNLZJZIPYHU-HIFRSBDPSA-N 426.451 -0.126 5 10 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CN1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)c2nn(C)cc2[N+](=O)[O-])CC3)CC1 1327915386 CSTSLOWEFCQRTP-ZDUSSCGKSA-N 430.469 -0.095 5 10 IBBE COC(=O)c1cc(C)nc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1[N+](=O)[O-] 552975168 RARYBSZVZVMUAR-UHFFFAOYSA-N 429.455 -0.216 5 10 IBBE CN(C)C(C)(C)CNC(=O)[C@H](CO)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867793242 PJZKKUOQXURLCO-HNNXBMFYSA-N 437.497 -0.022 5 10 IBBE COc1cc(C(=O)N[C@H](CO)C(=O)NCCC2(C)OCCO2)c([N+](=O)[O-])cc1OC 1867807088 RWGDCEWEAAQIRO-GFCCVEGCSA-N 427.410 -0.028 5 10 IBBE O=C1NC(=O)[C@@H]2CN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)C[C@@H]12 1891395442 PBBCZFRYODLTJN-KFWWJZLASA-N 436.446 -0.131 5 10 IBBE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 1636815656 WUNOVCPMVYJEFV-GHMZBOCLSA-N 432.480 -0.064 5 10 IBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)NCCCO)=C(N)O2 1865720751 VWHNQVRWZZCSMW-LBPRGKRZSA-N 431.405 -0.815 5 10 IBBE NC(=O)C[C@H](NC(=O)C=Cc1ccccc1[N+](=O)[O-])C(=O)NCCCN1CCOCC1 2330671469 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O=C(NC[C@@]12COCCN1C(=O)COC2)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 1595388713 DAOPDIANSGXXBW-BLVKFPJESA-N 436.396 -0.169 5 10 IBBE O=C(Cc1cccc(F)c1[N+](=O)[O-])N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1141917745 CTYWFOYBIJCQJV-ZDUSSCGKSA-N 449.482 -0.063 5 10 IBBE COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21 1441255894 YMMCOMGYZAJHJP-GFCCVEGCSA-N 426.332 -0.077 5 10 IBBE CCN1CCN(c2nc(=NCCOCCO)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)CC1 1871521442 WWULLYXRDXCWMG-UHFFFAOYSA-N 432.485 -0.070 5 10 IBBE COC(=O)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CC1 1193414181 UESLTRRQXXRCHT-QGZVFWFLSA-N 440.478 -0.031 5 10 IBBE O=C([C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N1CCN(c2ncccc2[N+](=O)[O-])CC1 1570092389 OUBYCXISVHAGDE-ZIAGYGMSSA-N 437.478 -0.326 5 10 IBBE O=C(CN1CCN(C(=O)Cc2cccc(F)c2[N+](=O)[O-])CC1)N[C@@H]1CCS(=O)(=O)C1 1586759405 QZSHNOMZALGTAV-CQSZACIVSA-N 442.469 -0.276 5 10 IBBE COC(=O)[C@H]1CN(C)C(=O)CN1C(=O)c1ccc(N2CCN(C(C)=O)CC2)c([N+](=O)[O-])c1 1616588421 GKARQCARNGFQIU-QGZVFWFLSA-N 447.448 -0.281 5 10 IBBE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 1636815658 WUNOVCPMVYJEFV-QWRGUYRKSA-N 432.480 -0.064 5 10 IBBE O=C(c1ccc2c(c1)COB2O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1135524045 USTIHUXXFPWHKM-UHFFFAOYSA-N 431.235 -0.041 5 10 IBBE O=C1COc2ccc([N+](=O)[O-])cc2N1CC(=O)N1CCS(=O)(=O)[C@H]2COCC[C@H]21 1626134763 MWDMITJIFFBDEF-DOMZBBRYSA-N 425.419 -0.265 5 10 IBBE Cc1c(N=c2[nH]c(N(CCO)CCO)nc(=NCCCN(C)C)[nH]2)cccc1[N+](=O)[O-] 1871645470 LGPOXPYGEQFVNN-UHFFFAOYSA-N 434.501 -0.170 5 10 IBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1[N+](=O)[O-])C(C(=O)N1CCOCC1)=C(N)O2 1865725834 OLYATNWSGYCIOF-CYBMUJFWSA-N 443.416 -0.454 5 10 IBBE CCc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCN(C)C)[nH]2)cc1[N+](=O)[O-] 1871621691 PWXMDHAQCGUQRP-UHFFFAOYSA-N 434.501 -0.306 5 10 IBBE O=C([C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])s1)N1CCN2[C@@H](CNS2(=O)=O)C1 1456176437 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CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865718409 JUPFDRKFTGVUFV-ZDUSSCGKSA-N 444.448 -0.635 5 10 IBBE COC(=O)CNC(=O)c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 29072498 MPFHKHGWOFCOOR-UHFFFAOYSA-N 449.464 -0.522 5 10 IBBE O=C(CN1CC[C@@H](O)[C@@H](F)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1655045144 FEAWWPACVFFIER-JKSUJKDBSA-N 430.458 -0.168 5 10 IBBE CC(=O)N1CCN(c2ccc(C(=O)N(C)N3CCS(=O)(=O)CC3)cc2[N+](=O)[O-])CC1 1303630646 OXNLXSOYMPFKAY-UHFFFAOYSA-N 439.494 -0.019 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NC[C@@H](C)O)[nH]2)cc1[N+](=O)[O-] 1871706580 IWEKWHWZVBCMJH-CYBMUJFWSA-N 448.484 -0.717 5 10 IBBE CCN(CC)CCN=c1nc(N(CCO)CCO)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871520819 NJJAQSAOQJWQOL-UHFFFAOYSA-N 434.501 -0.088 5 10 IBBE CN(C)CCNS(=O)(=O)c1ccc(N(C)CCN2CCCS2(=O)=O)c([N+](=O)[O-])c1 610588061 AXJGQEXPCSFWOI-UHFFFAOYSA-N 449.555 -0.094 5 10 IBBE O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCO[C@H](C(=O)N2CCOCC2)C1 1892006697 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COC(=O)[C@H]1CC(=O)N(CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 782267947 SPTPQFSYXKTFHN-ZDUSSCGKSA-N 426.451 -0.120 5 10 IBBE O=C1C[C@H](C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)CN1CCN1CCOCC1 1638502490 XIKAFBJTPYIQKS-INIZCTEOSA-N 432.481 -0.181 5 10 IBBE CCOC(=O)/C=c1\s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1CC(=O)N1CCOCC1 2632648 BHAZLRABWBTJGC-UOEITARKSA-N 447.469 -0.151 5 10 IBBE CCS(=O)(=O)CC[C@H](NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)O 170490647 PPTCUQHABAHPEV-NSHDSACASA-N 441.418 -0.025 5 10 IBBE O=C(NCCN1CCOCC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 515932396 MXKQZINNGNLWNA-UHFFFAOYSA-N 427.483 -0.057 5 10 IBBE CC(=O)N[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 1307857105 RRHVCMGHFCPLEQ-HNNXBMFYSA-N 439.494 -0.362 5 10 IBBE O=C(Cc1ccccc1[N+](=O)[O-])Nc1nc(N2CC(O)C2)nn1[C@H]1CCS(=O)(=O)C1 1870003589 NCMIBNZSLUPWSX-LBPRGKRZSA-N 436.450 -0.092 5 10 IBBE CN(C)c1cc(F)c(C(=O)N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)cc1[N+](=O)[O-] 1648500503 KQSIUWYTPPFCNZ-JKSUJKDBSA-N 430.458 -0.284 5 10 IBBE CCS(=O)(=O)CC[C@H](NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)C(=O)O 170490655 WSFDONVPDMDZTD-LBPRGKRZSA-N 427.391 -0.415 5 10 IBBE COC(=O)CCN1CC[C@@H](N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1=O 1643565881 XZYIJISPEMYBLN-CQSZACIVSA-N 428.467 -0.031 5 10 IBBE COCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865718681 NZHOFYLWJCYKMQ-ZDUSSCGKSA-N 445.432 -0.161 5 10 IBBE Cn1cc(C[C@H](O)C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cn1 468564493 JBKVBXOBPCSGES-KRWDZBQOSA-N 437.478 -0.016 5 10 IBBE COc1ccc(NC(=O)COc2nonc2C(=O)N(CCO)CCO)c([N+](=O)[O-])c1 1872674750 WJEIESIGULMEBF-UHFFFAOYSA-N 425.354 -0.569 5 10 IBBE COC(=O)CN1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 486430125 OBAUJBXQXNBXMQ-UHFFFAOYSA-N 429.499 -0.270 5 10 IBBE COCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871641829 KETCUZFUIRTNJQ-UHFFFAOYSA-N 432.485 -0.152 5 10 IBBE C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC(=O)N1C 502955514 FQBOHVAROAEMNR-AWEZNQCLSA-N 439.494 -0.410 5 10 IBBE CN1CCC[C@H]1C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1446553142 IXLOYBOZJAJBNP-HNNXBMFYSA-N 439.494 -0.362 5 10 IBBE O=C(CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21)N1CCN2CCOC[C@@]2(CO)C1 1558534487 ZXADPYQYRFBCRJ-KRWDZBQOSA-N 426.376 -0.061 5 10 IBBE Cc1cc(C(=O)N=c2nc(N(C)CCO)[nH]n2[C@@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-] 1870029171 GYYSUHCKDCBVCP-CYBMUJFWSA-N 438.466 -0.043 5 10 IBBE CS(=O)(=O)N1CC(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C1 1472911535 MBDKAWFEYMUCMV-UHFFFAOYSA-N 435.480 -0.114 5 10 IBBE CN(C)S(=O)(=O)N1CC(NC(=O)CN2C(=O)C(F)(F)c3cc([N+](=O)[O-])ccc32)C1 1543557319 FVIOGBNZYFHNED-UHFFFAOYSA-N 433.393 -0.360 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(C)CC3)nc(=NCCNC(C)=O)[nH]2)cc1[N+](=O)[O-] 1871708515 POYFSXVHHREZGW-UHFFFAOYSA-N 445.484 -0.324 5 10 IBBE NC(=O)C[C@@H](NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NCCCN1CCOCC1 2330635188 QLKPIXFBPLRDFW-QGZVFWFLSA-N 433.465 -0.193 5 10 IBBE O=C(NCCS(=O)(=O)N1CCSCC1)C(=O)N1CCc2c(cccc2[N+](=O)[O-])C1 561458687 BZJIGKJORBYSGJ-UHFFFAOYSA-N 442.519 -0.026 5 10 IBBE CN1CCN(C)[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 609550562 IHTHAWFDWRHUCA-MRXNPFEDSA-N 440.526 -0.144 5 10 IBBE O=[N+]([O-])c1cc(CO)c(N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1F 1655214274 DXGYLSFLHFQNKK-GFCCVEGCSA-N 437.471 -0.135 5 10 IBBE CC(=O)NCCN1C[C@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)CC1=O 1873016398 OWLXAUUJISNJIO-SOUVJXGZSA-N 431.449 -0.313 5 10 IBBE CS(=O)(=O)c1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c([N+](=O)[O-])c1 1135819862 IVLNGGIVYSZTBR-GFCCVEGCSA-N 431.492 -0.057 5 10 IBBE O=C(CN1CCN(C(=O)Cc2ccc(F)cc2[N+](=O)[O-])CC1)N[C@H]1CCS(=O)(=O)C1 1147775167 GXSDOUPYMMVRKV-HNNXBMFYSA-N 442.469 -0.276 5 10 IBBE O=C(O)CN(C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@H]1CS(=O)(=O)C[C@@H]1O 1866340924 RUFACHLMKRJQCG-GJZGRUSLSA-N 443.434 -0.884 5 10 IBBE O=C(C(=O)N1CCN(S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)CC1)N1CCOCC1 443713745 ALPDFIIOLZSJGA-UHFFFAOYSA-N 426.451 -0.572 5 10 IBBE CNC(=O)CN1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1652307011 QVHZRFSWAUKVLL-UHFFFAOYSA-N 427.483 -0.504 5 10 IBBE CS(=O)(=O)NC[C@@H]1COCCN1C(=O)CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21 1438177023 GCBVGLXAHBCUIP-LLVKDONJSA-N 448.404 -0.190 5 10 IBBE CS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1[N+](=O)[O-] 603944532 CUIVFOJKEJPAEO-UHFFFAOYSA-N 440.478 -0.385 5 10 IBBE CS(=O)(=O)NCCCC(=O)NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1861879516 XYYSLUVJUSUQJE-UHFFFAOYSA-N 427.483 -0.311 5 10 IBBE NC(=O)CC[C@H](NC(=S)NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O 585857926 KLDSMHAQOONNCO-NSHDSACASA-N 442.410 -0.584 5 10 IBBE O=C([C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN2CCOC[C@H]2C1 612566722 ATVVVYDLPDXFNV-FMKPAKJESA-N 440.478 -0.738 5 10 IBBE COC(=O)CCN1CC[C@H](N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1=O 1643565880 XZYIJISPEMYBLN-AWEZNQCLSA-N 428.467 -0.031 5 10 IBBE O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1530243966 HBUXYBHSOWVOSM-KRWDZBQOSA-N 425.419 -0.264 5 10 IBBE O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)NCC(=O)N1CCCC1 502596921 XIWXBSLCWSTPKV-UHFFFAOYSA-N 439.494 -0.360 5 10 IBBE CN(C)CCN1C[C@@H](C(=O)N(C)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O 1643004909 FVPRZHDLCGUMRY-AWEZNQCLSA-N 441.510 -0.258 5 10 IBBE O=C(CN1CCN(C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)CC1)N1CCOCC1 496943024 ABYQUPXWCCQZOS-UHFFFAOYSA-N 429.437 -0.208 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)CNC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 1867836877 XJMLWUZJNUMWBB-UHFFFAOYSA-N 425.354 -0.663 5 10 IBBE COc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CN2CCOCC2)CC1 105533888 ZDNNHSZUGHPNBM-UHFFFAOYSA-N 428.467 -0.232 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@]3(C)C[C@H](O)CN3C)CC2)cc1[N+](=O)[O-] 1618202411 NBRUHKMFXCERJF-UGSOOPFHSA-N 442.494 -0.109 5 10 IBBE NC(=O)C[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCOCC1 1861126006 MLLXHRFQXHHTFE-PFWMLDTASA-N 433.465 -0.193 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)[C@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1Cl 1867911801 MWDWJNHNNZBMIV-LBPRGKRZSA-N 430.801 -0.866 5 10 IBBE NC(=O)C1CCN(c2nc(=NCCOCCO)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)CC1 1871520660 KHINZGJPWWAHCP-UHFFFAOYSA-N 446.468 -0.510 5 10 IBBE CS(=O)(=O)NC[C@H]1COCCN1C(=O)CN1C(=O)C(F)(F)c2cc([N+](=O)[O-])ccc21 1438177024 GCBVGLXAHBCUIP-NSHDSACASA-N 448.404 -0.190 5 10 IBBE O=C(N[C@@H](CO)C(=O)NCC1(O)CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867792050 INLNIFKGUFDKRO-HNNXBMFYSA-N 436.465 -0.057 5 10 IBBE O=C(c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(S(=O)(=O)N2CCOCC2)CC1 29387083 FNHHGILHRQYGCX-UHFFFAOYSA-N 428.423 -0.342 5 10 IBBE O=C(CN1CC[C@@H](O)[C@@H](F)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1655839095 WZBWFTDLVBAZKS-JKSUJKDBSA-N 430.458 -0.168 5 10 IBBE O=[N+]([O-])c1cc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCO)[nH]2)ccc1Cl 1871578271 WVDAHBAQOFHDJF-UHFFFAOYSA-N 438.876 -0.461 5 10 IBBE CO[C@@H]1CS(=O)(=O)[C@H]2CN(CC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[C@@H]12 1307936936 ORGLPEQZNOOPGM-KSZLIROESA-N 438.506 -0.013 5 10 IBBE Cc1sc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1[N+](=O)[O-] 467406383 SZVYGLIWSYJYDM-UHFFFAOYSA-N 440.525 -0.152 5 10 IBBE CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(S(=O)(=O)N3CCOCC3)CC2)s1 538743187 IORWBCMJRUYZSL-UHFFFAOYSA-N 440.525 -0.241 5 10 IBBE C[C@@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1)N(C)C 1360537140 XTWMJDJIUNHYLM-BBRMVZONSA-N 442.480 -0.050 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(C(C)=O)CC3)nc(=NCCO)[nH]2)cc1[N+](=O)[O-] 1871708675 WTMGHRLRHSTGLP-UHFFFAOYSA-N 432.441 -0.552 5 10 IBBE Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H]3CO[P@](=O)(O)O3)c2cc1C 30730210 CVZKYDYRJQYYDJ-SCRDCRAPSA-N 438.333 -0.561 5 10 IBBE biogenic,in-man Cn1cc(C(=O)NCc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc([N+](=O)[O-])c1=O 1890823520 FDXLFYMAUXXORE-UHFFFAOYSA-N 444.452 -0.155 5 10 IBBE CNC(=O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 1618686131 XGIBTQSYFNRICO-CQSZACIVSA-N 439.494 -0.504 5 10 IBBE CC(=O)NCCN1C[C@@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)CC1=O 1873016397 OWLXAUUJISNJIO-KKUMJFAQSA-N 431.449 -0.313 5 10 IBBE CN(C)CCN(C(=O)CN1CCNCC1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1873788324 KHOMRGHXJVMHEX-UHFFFAOYSA-N 446.464 -0.987 5 10 IBBE Cn1cc(C(=O)N2CCN(c3ccnc(N4CCOCC4)n3)CC2)cc([N+](=O)[O-])c1=O 1890123540 XLPDPOABXHJAMB-UHFFFAOYSA-N 429.437 -0.118 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3=O)CC2)cc1[N+](=O)[O-] 447900307 BGRPFZMLETUNEA-UHFFFAOYSA-N 442.450 -0.705 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@]3(C)C[C@H](O)CN3C)CC2)cc1[N+](=O)[O-] 1618202409 NBRUHKMFXCERJF-SCLBCKFNSA-N 442.494 -0.109 5 10 IBBE O=C1CSC(=O)N1CCN=c1nc(N2CC(O)C2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871519127 KRKRXMPIBPMBQF-UHFFFAOYSA-N 446.449 -0.345 5 10 IBBE CN(CCN1CCCS1(=O)=O)C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 610618462 FKIWUXQHLMPGBR-UHFFFAOYSA-N 434.496 -0.291 5 10 IBBE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865728687 BTLAEDHWRFSMHI-ZDUSSCGKSA-N 445.432 -0.472 5 10 IBBE CN(C)c1nc(CNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)nc(N(C)C)n1 1890998857 GOEAYJKGVQLPRM-UHFFFAOYSA-N 428.409 -0.176 5 10 IBBE CC(=O)NCCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871521863 YAYWSWQLTRQYPN-UHFFFAOYSA-N 443.468 -0.383 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N[C@@H]3CCCN(CCO)C3=O)c([N+](=O)[O-])c2)CC1 472666208 YZXSLVYNIHATCO-MRXNPFEDSA-N 441.510 -0.074 5 10 IBBE COC(=O)C[C@H](C)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1630844295 OOOLBHCSRMOXDF-ZDUSSCGKSA-N 428.467 -0.031 5 10 IBBE O=C(O)C[C@H](NC(=S)NCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O 585857736 HUDXXAJEKZUXNP-JTQLQIEISA-N 429.367 -0.375 5 10 IBBE COC[C@@H]1C[C@@H](O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1643674399 ZPPKEVIYPGYWHF-JKSUJKDBSA-N 442.494 -0.491 5 10 IBBE COc1ccc(NC(=O)COc2nonc2CC(=O)NCCNC(C)=O)c([N+](=O)[O-])c1 1872643914 CXVNPDMEXMZGCH-UHFFFAOYSA-N 436.381 -0.201 5 10 IBBE COC(=O)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C1CC1 1169284341 PZWJGVQRHHYHSM-QGZVFWFLSA-N 440.478 -0.031 5 10 IBBE CN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865729873 UXAQLPKVKKZVGF-LBPRGKRZSA-N 431.405 -0.863 5 10 IBBE Cc1cc(N2CCC[C@H](N3CCN(C(=O)Cn4cnc([N+](=O)[O-])n4)CC3)C2=O)n(C)n1 505812652 OJAJOOVMDXEGSE-AWEZNQCLSA-N 431.457 -0.432 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(C(C)=O)CC3)nc(=NC[C@H](C)O)[nH]2)cc1[N+](=O)[O-] 1871707184 QLGGTSUJMBBGKU-LBPRGKRZSA-N 446.468 -0.163 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3CCOC[C@H]3CC(N)=O)c([N+](=O)[O-])c2)CC1 1472808431 RBAWBBVIKISCQN-CYBMUJFWSA-N 427.483 -0.389 5 10 IBBE CN(CC(=O)N1CCC[C@@H]2OCCNC(=O)[C@@H]21)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1632871707 JQQBLDPZAWUZLJ-GOEBONIOSA-N 426.451 -0.279 5 10 IBBE C[C@H]1CN(c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2[N+](=O)[O-])CC(=O)N1C 409536187 MCVYPSJUYBPMIQ-AWEZNQCLSA-N 441.510 -0.128 5 10 IBBE CN(CC(=O)N1CCC[C@H]2OCCNC(=O)[C@@H]21)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1632871706 JQQBLDPZAWUZLJ-GDBMZVCRSA-N 426.451 -0.279 5 10 IBBE O=C(N[C@H](CO)C(=O)NCC1(O)CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1867792051 INLNIFKGUFDKRO-OAHLLOKOSA-N 436.465 -0.057 5 10 IBBE COC(=O)[C@H](C)N(C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 483412313 SKDQUJGUEGSXEB-ZDUSSCGKSA-N 428.467 -0.079 5 10 IBBE CC(=O)CN1CCN(C(=O)CNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 1869749741 WEGQFNLYRRUDRN-UHFFFAOYSA-N 433.465 -0.106 5 10 IBBE O=C(CN1CCN(C(=O)c2c(F)cccc2[N+](=O)[O-])CC1)N[C@@H]1CCS(=O)(=O)C1 1629839983 BWMMFCYDCTVUNI-GFCCVEGCSA-N 428.442 -0.205 5 10 IBBE CN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc([N+](=O)[O-])c1 1865730258 ZMNHABGFBBZBKG-GFCCVEGCSA-N 431.405 -0.863 5 10 IBBE CCc1ccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCNC(C)=O)[nH]2)cc1[N+](=O)[O-] 1871620941 FTCLZYNGBXWREE-UHFFFAOYSA-N 448.484 -0.731 5 10 IBBE COC(=O)C[C@H]1C(=O)NCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(OC)c([N+](=O)[O-])c2)C1 1872993519 QMBBYLBVNYAOGA-RISCZKNCSA-N 434.405 -0.154 5 10 IBBE O=C(CN1C[C@@H]2C[C@H]1C[S@]2=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1307894615 UOGFRIFSODUUIU-WLOOLWSVSA-N 442.519 -0.367 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3CCn4nnc(CO)c4C3)c([N+](=O)[O-])c2)CC1 574490500 XFJOTPDNYLLPMH-UHFFFAOYSA-N 437.482 -0.365 5 10 IBBE CN(C)CCN(CC(=O)N(C)C)C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1617218788 ZLJCHHDAFACURV-UHFFFAOYSA-N 429.499 -0.306 5 10 IBBE C[C@@H]1C(=O)N(CCN(C)C)CN1C(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 1557162372 OZTDHGZCRLFPJA-CYBMUJFWSA-N 427.483 -0.158 5 10 IBBE Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@@H](O)CN2CCOCC2)CC1 477382568 FRQQCAQMWAQPDX-QGZVFWFLSA-N 428.511 -0.097 5 10 IBBE CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)CC1 1632043169 YLCUOCNCGSRMTN-UHFFFAOYSA-N 433.469 -0.098 5 10 IBBE Cc1c(N=c2[nH]c(N3CCN(C)CC3)nc(=NCCOCCO)[nH]2)cccc1[N+](=O)[O-] 1871644698 GBFMTCMBLUSYEL-UHFFFAOYSA-N 432.485 -0.152 5 10 IBBE Cc1nn(CCC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)c1[N+](=O)[O-] 608811789 PAWQHNFDWGQGOG-UHFFFAOYSA-N 430.487 -0.481 5 10 IBBE C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC(=O)N1 1618076295 CVMBYTZMJQCWEM-ZDUSSCGKSA-N 425.467 -0.752 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NC[C@H](C)O)[nH]2)cc1[N+](=O)[O-] 1871706949 PDPOZMFDSPRDQQ-NSHDSACASA-N 446.468 -0.130 5 10 IBBE Cn1c(O)nc(N2CCN(C(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1=O 1891115254 NWZVXJHOKOXFNI-UHFFFAOYSA-N 442.388 -0.661 5 10 IBBE COc1cc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)ccc1[N+](=O)[O-] 468905987 JVCCVPHPHAFZJP-UHFFFAOYSA-N 428.467 -0.232 5 10 IBBE CC(=O)N1CCN(c2ccc(C(=O)N[C@@H](CO)CN3CCOCC3)cc2[N+](=O)[O-])CC1 550244831 NIUANAORBOVFEO-QGZVFWFLSA-N 435.481 -0.314 5 10 IBBE CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)Cn2ccc([N+](=O)[O-])n2)CC3)CC1 555517348 REGPPLBPLRRLSR-CQSZACIVSA-N 430.469 -0.246 5 10 IBBE CS(=O)(=O)C[C@@H]1CN(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CCO1 1198230859 SKIJZFPRNZFJMO-KRWDZBQOSA-N 426.495 -0.011 5 10 IBBE CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1312988015 JUVFWYNWFYYKJO-LSDHHAIUSA-N 426.451 -0.126 5 10 IBBE COC[C@@H]1C[C@@H](O)CN1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1646595752 MCCNORNDVYGPIW-JKSUJKDBSA-N 442.494 -0.491 5 10 IBBE CC(=O)NCCN=c1[nH]c(=NCCNC(C)=O)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871469154 YZSAMGPMTCRTMC-UHFFFAOYSA-N 431.457 -0.806 5 10 IBBE CS(=O)(=O)N1CCN(C(=O)NCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1 217307171 QBVMMLIVWKJNAI-UHFFFAOYSA-N 439.450 -0.132 5 10 IBBE Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1 1141815716 VQIFKNMTPSCGHF-ZIAGYGMSSA-N 431.492 -0.103 5 10 IBBE CS(=O)(=O)NC[C@H]1COCCN1C(=O)[C@@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1 1587453200 JILNOIJVXFXCTN-YPMHNXCESA-N 444.441 -0.137 5 10 IBBE CNC(=O)[C@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@]2(O)CCN(C)C2)CCO1 1315008056 POYLQPGSCWYKSU-UZLBHIALSA-N 445.480 -0.129 5 10 IBBE CN(C)C(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1651789178 OQWHXUDXKRDVIZ-UHFFFAOYSA-N 441.510 -0.114 5 10 IBBE CN(C)CCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871578102 PWYNVFLNXAJFLK-UHFFFAOYSA-N 440.892 -0.215 5 10 IBBE CS(=O)(=O)N[C@H]1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)C1 735075610 FGZKHQQFKCBNPO-LBPRGKRZSA-N 434.496 -0.256 5 10 IBBE C[C@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865726397 LQMPYOVMKVDNNS-CABZTGNLSA-N 431.405 -0.816 5 10 IBBE O=[N+]([O-])c1cccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCCn3ccnc3)[nH]2)c1 1871519067 HQYNLZIIBHYKLD-UHFFFAOYSA-N 443.468 -0.143 5 10 IBBE O=C(N=c1nn[nH][nH]1)NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 1858673051 FCXLKFVMXHKDLW-UHFFFAOYSA-N 446.405 -0.030 5 10 IBBE COCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865718039 GHTGNENXWXCYLD-ZDUSSCGKSA-N 445.432 -0.161 5 10 IBBE CN1C(=O)[C@@H]2CN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc([N+](=O)[O-])c3)C[C@@H]2C1=O 1535531706 UFHBHBQCCWHHIH-QLFBSQMISA-N 436.446 -0.179 5 10 IBBE CC(=O)N1CCN(C(=O)CCc2nnc(=NC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2O)CC1 1860879584 IZNAHOCXOQPGQG-UHFFFAOYSA-N 443.420 -0.217 5 10 IBBE O=C(NC[C@]12COCCN1C(=O)COC2)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 1637744144 VRRQVMFNMCXQTL-HXUWFJFHSA-N 447.448 -0.310 5 10 IBBE O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 105933922 UAJGWXBGRFBJNS-UHFFFAOYSA-N 434.496 -0.381 5 10 IBBE CS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])c1 1290491406 ASCKSYFZQGVULT-UHFFFAOYSA-N 440.478 -0.385 5 10 IBBE O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(C(=O)[C@@H]2CCCO2)CC1 1628491156 XBGUKJPRPDULJE-AWEZNQCLSA-N 426.451 -0.277 5 10 IBBE O=C1NC[C@@H]2CN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Br)CCN2C1=O 769431463 UGNMPSQUNVXAJR-SECBINFHSA-N 433.240 -0.311 5 10 IBBE COC(=O)CNC(=O)c1ccc(N2CCN(c3nccn(C)c3=O)CC2)c([N+](=O)[O-])c1 467015158 QMXVAWOPCSGSJI-UHFFFAOYSA-N 430.421 -0.082 5 10 IBBE CN(C)CCN1CCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O 1531294714 TZZXZHGMWFQJSG-UHFFFAOYSA-N 427.483 -0.552 5 10 IBBE COC(=O)[C@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 533397676 LLXVGPOFPRHSPI-AWEZNQCLSA-N 440.478 -0.077 5 10 IBBE O=C(c1ccc2c(c1)COB2O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1540299363 GNJKIFDXAZZXPU-UHFFFAOYSA-N 431.235 -0.041 5 10 IBBE CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 1636815659 WUNOVCPMVYJEFV-WDEREUQCSA-N 432.480 -0.064 5 10 IBBE CN(C)C(=O)CCN1CCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 532382916 SRMDWSGHZAWXIQ-UHFFFAOYSA-N 441.510 -0.162 5 10 IBBE C[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CCN1S(C)(=O)=O 1584572674 SGTQPQWQHFCMSZ-GFCCVEGCSA-N 434.496 -0.292 5 10 IBBE Cn1cc(/C=C\C(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)c(=O)n(C)c1=O 819212740 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Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 30333993 MEWGLEPOYOXFOJ-UHFFFAOYSA-N 434.496 -0.213 5 10 IBBE CNC(=O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1 1473567688 VYHLVTXYCUEUFC-CQSZACIVSA-N 439.494 -0.504 5 10 IBBE O=C(N=c1nn[nH][nH]1)NS(=O)(=O)c1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1 1858674346 UBRXYYMXIYAJLY-UHFFFAOYSA-N 446.405 -0.030 5 10 IBBE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCN(c2ccc3nncn3n2)CC1 1873779095 OOHIVNVHDYDWMA-UHFFFAOYSA-N 436.388 -0.023 5 10 IBBE O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 247662665 UJTOVSZPBVTOMC-VUABOHJTSA-N 441.374 -0.425 5 10 IBBE O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1)OCCc1ccc([N+](=O)[O-])cc1 207135929 YKLBQZDSEFXNEP-DTZQCDIJSA-N 436.377 -0.446 5 10 IBBE COCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865718088 HHCXNCRBJRGJLK-CYBMUJFWSA-N 445.432 -0.161 5 10 IBBE 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428.511 -0.097 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NC[C@@H](C)O)[nH]2)cc1[N+](=O)[O-] 1871706948 PDPOZMFDSPRDQQ-LLVKDONJSA-N 446.468 -0.130 5 10 IBBE COc1cc(C(=O)N[C@@H](CO)C(=O)NCCC2(C)OCCO2)c([N+](=O)[O-])cc1OC 1867807089 RWGDCEWEAAQIRO-LBPRGKRZSA-N 427.410 -0.028 5 10 IBBE O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N[C@H]1CCN(CCN2CCOCC2)C1 1146196137 HLGRDEGUJGTAOW-HNNXBMFYSA-N 441.510 -0.604 5 10 IBBE O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 1865918967 MPMZHIIRJLYKDL-YXRUOGEQSA-N 431.397 -0.759 5 10 IBBE COCCN1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1=O 470221762 CSWNAAPXJRJFFR-UHFFFAOYSA-N 428.467 -0.077 5 10 IBBE CCN(CCC(=O)NC)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1654985082 UUOGIAGONZQXJD-UHFFFAOYSA-N 441.510 -0.114 5 10 IBBE C[C@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865727573 WROBNGXFYPNUFQ-CABZTGNLSA-N 431.405 -0.816 5 10 IBBE Cn1cc(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)cc([N+](=O)[O-])c1=O 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CN(C)CCN1C[C@@H](C(=O)N(C)CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1=O 1627402233 NHOAEZGNXGMQAZ-AWEZNQCLSA-N 441.510 -0.258 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 1867836155 GOZVVUAYVMAVAI-JTQLQIEISA-N 439.381 -0.275 5 10 IBBE CN(C)CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)CC1 1873016375 OJQBGPNATHSGIZ-INIZCTEOSA-N 446.508 -0.230 5 10 IBBE CS(=O)(=O)N1CCN(CCNC(=O)c2cc([N+](=O)[O-])ccc2SCCO)CC1 1136406876 FTPHXBIJLROCTE-UHFFFAOYSA-N 432.524 -0.014 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3C[C@H]4C(=O)N(C)C(=O)[C@H]4C3)c([N+](=O)[O-])c2)CC1 1559259452 XWYHZBPTSGDAPL-OKILXGFUSA-N 437.478 -0.418 5 10 IBBE CN(C)C(=O)CN1CCCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1645256439 YUCGGNABRVYGFB-UHFFFAOYSA-N 441.510 -0.114 5 10 IBBE O=C(CCC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1)c1cccc([N+](=O)[O-])c1 1648500749 ONHSIXUBFBYLQK-RDJZCZTQSA-N 425.463 -0.140 5 10 IBBE C[C@H]1C(=O)NCCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 472174450 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O=C1NC[C@H]2CN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Br)CCN2C1=O 769431464 UGNMPSQUNVXAJR-VIFPVBQESA-N 433.240 -0.311 5 10 IBBE O=CNCCCN1C(=O)C(NCCN2CCOCC2)=C(c2ccccc2[N+](=O)[O-])C1=O 1863601371 HXHKTNGDPPHNNH-UHFFFAOYSA-N 431.449 -0.267 5 10 IBBE CN1CCN(c2nc(=NC(=O)c3ccc([N+](=O)[O-])cc3)n([C@@H]3CCS(=O)(=O)C3)[nH]2)CC1 1869960725 DJJCPJGTZFSBTE-OAHLLOKOSA-N 449.493 -0.028 5 10 IBBE O=C(CN1CCOC[C@H]1CCO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 767596620 CRLPXJJJFAKZPJ-MRXNPFEDSA-N 442.494 -0.489 5 10 IBBE O=C(CCc1nnc(=NC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1O)NCCN1CCOCC1 1860905839 MKZIROQVXIXEBY-UHFFFAOYSA-N 445.436 -0.459 5 10 IBBE COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1 29700653 CKFDQCHDUXJMSO-UHFFFAOYSA-N 443.482 -0.264 5 10 IBBE CCN1CN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1=O 485101059 BFENHFGOXCLZJI-UHFFFAOYSA-N 425.467 -0.451 5 10 IBBE Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)C2CN(S(C)(=O)=O)C2)CC1 1136109724 KIHCWQJBGUVNMF-UHFFFAOYSA-N 446.507 -0.372 5 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CC(=O)NCCCCNC(=O)[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 1867846226 NSNDBHHOYRNRBZ-CYBMUJFWSA-N 425.398 -0.065 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCCO)[nH]2)cc1[N+](=O)[O-] 1871705510 MRFKDXRQGODXHU-UHFFFAOYSA-N 448.484 -0.716 5 10 IBBE NC(=O)C[C@H](NC(=O)C=Cc1cccc([N+](=O)[O-])c1)C(=O)NCCCN1CCOCC1 2330635187 QLKPIXFBPLRDFW-KRWDZBQOSA-N 433.465 -0.193 5 10 IBBE O=C(CN1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])o2)CC1)N1CCOCC1 518918102 NWWOPSYFDCRBMF-HNNXBMFYSA-N 449.464 -0.205 5 10 IBBE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865729227 FKNFQIUQZCDZHG-ZDUSSCGKSA-N 445.432 -0.472 5 10 IBBE NC(=O)C[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCN1CCOCC1 1861029386 XJWAEDINGDFVRC-ZDUSSCGKSA-N 427.845 -0.330 5 10 IBBE CCOC(=O)CN(C)C(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 522776150 KTTQLLWUDYHJTB-UHFFFAOYSA-N 428.467 -0.077 5 10 IBBE NC(=O)CC[C@H](NC(=O)C=Cc1ccccc1[N+](=O)[O-])C(=O)NCCN1CCOCC1 2330669807 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O=C(N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)[C@@]1(F)CCS(=O)(=O)C1 1350337319 PTWWFLZPLRHSCP-OAHLLOKOSA-N 435.455 -0.046 5 10 IBBE CN(CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)C1CS(=O)(=O)C1 1644171410 CBAGPSHKZCOGTD-UHFFFAOYSA-N 446.507 -0.844 5 10 IBBE O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1141242363 ZRDVFFMMANZRIK-HUUCEWRRSA-N 425.467 -0.584 5 10 IBBE CN(CC(=O)N1CCN(S(=O)(=O)C2CC2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1584788455 QFYJPMBMHYLYBK-UHFFFAOYSA-N 446.507 -0.148 5 10 IBBE CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)[C@@H](CO)C1 1620433907 DJJZAUGFXFJMOP-MRXNPFEDSA-N 441.510 -0.964 5 10 IBBE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc([N+](=O)[O-])c1 1865730787 UVEFLIFPMUVSAJ-ZDUSSCGKSA-N 445.432 -0.472 5 10 IBBE Cc1nn(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)c2ncc([N+](=O)[O-])cc12 749942005 RSKPRCHUNSJYHR-UHFFFAOYSA-N 425.471 -0.200 5 10 IBBE CC(=O)N1CCN(c2ccc(C(=O)N3CC4(C[C@H](O)CNC4=O)C3)cc2[N+](=O)[O-])CC1 1595699717 OREYYNUIPYXJHJ-HNNXBMFYSA-N 431.449 -0.414 5 10 IBBE CC(=O)N1CCN(c2ccc(C(=O)N[C@H](CO)CN3CCOCC3)cc2[N+](=O)[O-])CC1 550244825 NIUANAORBOVFEO-KRWDZBQOSA-N 435.481 -0.314 5 10 IBBE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCOCC1)=C(N)O2 1865725045 FLKWGVNWCUNSKQ-ZDUSSCGKSA-N 443.416 -0.454 5 10 IBBE O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O[C@@H]1O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O 253614458 UJTOVSZPBVTOMC-BJIWRROBSA-N 441.374 -0.425 5 10 IBBE CN1CCN(C)CC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 1135348487 SXRGNUXIIBNHJB-UHFFFAOYSA-N 425.511 -0.079 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@]3(C)C[C@@H](O)CN3C)CC2)cc1[N+](=O)[O-] 1618202407 NBRUHKMFXCERJF-FZKQIMNGSA-N 442.494 -0.109 5 10 IBBE Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 520408060 BYENMANIPUWCAX-UHFFFAOYSA-N 434.496 -0.213 5 10 IBBE C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC(=O)N1 1559854848 LNYOXYUWRIWKTD-ZDUSSCGKSA-N 425.467 -0.752 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](CO)[C@H](CCO)C3)c([N+](=O)[O-])c2)CC1 1643311276 OCCHWIJHSIFDPC-CABCVRRESA-N 428.511 -0.042 5 10 IBBE COCCN1C[C@H](C(=O)N(C)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O 1162122063 URIVWCULIJNAPY-CYBMUJFWSA-N 428.467 -0.174 5 10 IBBE CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]1CO 1647971088 MHOFLNNNWRDRRD-MRXNPFEDSA-N 441.510 -0.964 5 10 IBBE Cc1cc(C(=O)N=c2nc(N(C)CCO)[nH]n2[C@H]2CCS(=O)(=O)C2)ccc1[N+](=O)[O-] 1870029177 GYYSUHCKDCBVCP-ZDUSSCGKSA-N 438.466 -0.043 5 10 IBBE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 169829193 GOIAWIVRHNGRMJ-UHFFFAOYSA-N 440.372 -0.741 5 10 IBBE Cn1cc(C[C@@H](O)C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)cn1 468564503 JBKVBXOBPCSGES-QGZVFWFLSA-N 437.478 -0.016 5 10 IBBE COCCN1CCN(c2nc(N3CCN(CCOC)C(=O)C3)c([N+](=O)[O-])s2)CC1=O 508338480 HQTZUCZWVRMJPQ-UHFFFAOYSA-N 442.498 -0.359 5 10 IBBE CNC(=O)[C@@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@]2(O)CCN(C)C2)CCO1 1315008054 POYLQPGSCWYKSU-OXJNMPFZSA-N 445.480 -0.129 5 10 IBBE Cc1c(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NCCN(C)C)[nH]2)cccc1[N+](=O)[O-] 1871644754 HHIBMVGGMRZLRU-UHFFFAOYSA-N 445.528 -0.237 5 10 IBBE CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 468152701 KBWWNLPGOPUCSY-OAHLLOKOSA-N 437.501 -0.170 5 10 IBBE C[N@+]1([C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN2c3ncccc3Cc3ccccc3[C@H]2C1 1848436609 NJWNTUGVCYWWIK-CIFSLQOLSA-O 442.492 -0.114 5 10 IBBE COc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1[N+](=O)[O-] 497341385 KXBSKAMUWFRTBK-UHFFFAOYSA-N 449.464 -0.664 5 10 IBBE COC[C@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1198043122 VTOJTYKHUONLOR-INIZCTEOSA-N 442.494 -0.225 5 10 IBBE CC(=O)N1CCN(c2ccc(C(=O)NC3(CS(C)(=O)=O)COC3)cc2[N+](=O)[O-])CC1 1531970132 WYBIIYSVWYFOPG-UHFFFAOYSA-N 440.478 -0.193 5 10 IBBE O=C(CN1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)CC1)N1CCOCC1 1873015962 DHNQEVLYZDDDAB-MRXNPFEDSA-N 445.476 -0.049 5 10 IBBE O=C1CCCN1CCCN=c1nc(N2CC(O)C2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871518742 SYCRRJUUKDBBKV-UHFFFAOYSA-N 428.453 -0.028 5 10 IBBE C[N@+]1([C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN2c3ncccc3Cc3ccccc3[C@H]2C1 1848436608 NJWNTUGVCYWWIK-BIOHJCQESA-O 442.492 -0.114 5 10 IBBE CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865718833 PCKDJKADORDCMX-ZDUSSCGKSA-N 444.448 -0.635 5 10 IBBE COc1c(O)cc2c(=O)oc3c(O)c(O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc1c2c34 257561208 VAXNJGHUQUHOGC-DWMRFIRUSA-N 448.336 -0.272 5 10 IBBE biogenic O=C(CN1CCN([C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1)N1CCOCC1 500294473 ZSCUYCAOEGOXJD-QGZVFWFLSA-N 431.449 -0.297 5 10 IBBE O=C(O)CN(C(=O)c1c[nH]c2c(ccc3cccnc32)c1=O)[C@@H]1CS(=O)(=O)C[C@H]1O 1866432595 XXEZRKDRYIUXBX-ZIAGYGMSSA-N 431.426 -0.239 5 10 IBBE O=C1NCC[C@H]1N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 431600799 APZAINGBQAAAMQ-MRXNPFEDSA-N 439.494 -0.374 5 10 IBBE O=[N+]([O-])c1nn(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1Br 917615677 YASAEICVBSJWNX-UHFFFAOYSA-N 439.292 -0.294 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1 514921664 RLWGNVJGJWIRFS-UHFFFAOYSA-N 428.467 -0.232 5 10 IBBE O=C(CN1CC[C@H](O)[C@H](F)C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 1655045139 FEAWWPACVFFIER-CVEARBPZSA-N 430.458 -0.168 5 10 IBBE Cn1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(=O)n(C)c1=O 740844298 SPXCYVHFYZJZPC-VMPITWQZSA-N 427.417 -0.010 5 10 IBBE CN(C)CCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871520117 CYUZNPZDAFUCFC-UHFFFAOYSA-N 445.528 -0.155 5 10 IBBE CC(=O)N1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 23702327 AFLGCVBGSHXVHW-UHFFFAOYSA-N 439.494 -0.408 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCNC3=O)CC2)cc1[N+](=O)[O-] 1540297346 RJZQGTVBPHIWNY-CYBMUJFWSA-N 426.451 -0.038 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCC(C(N)=O)CC3)nc(=NCCO)[nH]2)cc1[N+](=O)[O-] 1871708387 KYPCNJWESOAVAT-UHFFFAOYSA-N 432.441 -0.518 5 10 IBBE COc1ccc([N+](=O)[O-])c(C(=O)NCCNC(=S)N[C@@H](CCC(N)=O)C(=O)O)c1 585861113 OABGNPBKAFWVMK-NSHDSACASA-N 427.439 -0.484 5 10 IBBE CN(CCO)c1nc(=NCCN2C(=O)CSC2=O)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871519399 SNYUJSQPEQKJIK-UHFFFAOYSA-N 448.465 -0.097 5 10 IBBE COc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(CC(=O)N2CCOCC2)CC1 619473882 XZPCDJMHMJKPSK-UHFFFAOYSA-N 428.467 -0.232 5 10 IBBE O=C(CN1CC[C@H](O)[C@@H](F)C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1655839093 WZBWFTDLVBAZKS-HOTGVXAUSA-N 430.458 -0.168 5 10 IBBE COc1ccc(N=c2[nH]c(N(C)CCO)nc(=NCCN3CCOCC3)[nH]2)cc1[N+](=O)[O-] 1871706950 PENLCZKHQOTSKH-UHFFFAOYSA-N 448.484 -0.452 5 10 IBBE C[C@@H](O)CNc1nc2c(c(O)nc(=O)n2C)n1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 606630855 RFVBMBXEXKBEBX-PWSUYJOCSA-N 434.409 -0.024 5 10 IBBE COC(=O)[C@@H]1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1 533397696 LLXVGPOFPRHSPI-CQSZACIVSA-N 440.478 -0.077 5 10 IBBE O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(C(=O)CN2CCCC2)CC1 1542842177 XQZUJRDICXNBDJ-UHFFFAOYSA-N 439.494 -0.360 5 10 IBBE O=[N+]([O-])c1cccc(N=c2[nH]c(N(CCO)CCO)nc(=NCCc3cnc[nH]3)[nH]2)c1 1871521037 UVTLBCAMTBDHHD-UHFFFAOYSA-N 429.441 -0.464 5 10 IBBE CNC(=O)[C@H]1CN(c2nnc(-c3cccc([N+](=O)[O-])c3)n2C[C@@]2(O)CCN(C)C2)CCO1 1315008055 POYLQPGSCWYKSU-OXQOHEQNSA-N 445.480 -0.129 5 10 IBBE C[C@@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 1865725526 DZVJQCBEZYVTGV-BXKDBHETSA-N 431.405 -0.816 5 10 IBBE O=[N+]([O-])N(COCC(Cl)([N+](=O)[O-])[N+](=O)[O-])COCC(Cl)([N+](=O)[O-])[N+](=O)[O-] 103535149 ODUFVGZJCUBSAC-UHFFFAOYSA-N 427.066 -0.680 5 10 IBBE O=C(CN1CCN(CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)N1CCOCC1 541282258 KITKUNYPBGKFIE-UHFFFAOYSA-N 426.495 -0.155 5 10 IBBE CNS(=O)(=O)CCCN1CCN(S(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 554052846 SLMGYEXDXDNHGS-UHFFFAOYSA-N 436.512 -0.151 5 10 IBBE CN(CC(=O)N1CCN(CC(F)(F)CO)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1627947785 YCKNYKNIPKUBBE-UHFFFAOYSA-N 436.437 -0.013 5 10 IBBE CCN1CCN[C@@H](C(=O)CCc2nnc(=NC(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2O)C1 1859133561 HMHQBWUZSXEMHP-OAHLLOKOSA-N 429.437 -0.045 5 10 IBBE O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OC[C@H](O)CN1CCOCC1 549767716 FLENLNIAXSFDPS-CQSZACIVSA-N 431.467 -0.312 5 10 IBBE O=C(NCCNC(=S)N1CCN(CCO)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 585846706 ZGERLGZMACPUKO-UHFFFAOYSA-N 426.455 -0.283 5 10 IBBE COC(=O)C(C)(C)N1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 1296746306 UDGGGOVIGTXUKV-UHFFFAOYSA-N 428.467 -0.031 5 10 IBBE CN1CCN(S(=O)(=O)c2ccc(N3CC[C@H](NS(C)(=O)=O)C3)c([N+](=O)[O-])c2)CC1 522648245 BNIMEYMFLUKJMS-ZDUSSCGKSA-N 447.539 -0.341 5 10 IBBE O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O 1865918966 MPMZHIIRJLYKDL-UJVKHXRXSA-N 431.397 -0.759 5 10 IBBE O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 609880635 AZTUNKFTZYLQOY-GJZGRUSLSA-N 449.464 -0.158 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)[C@@H](CO)NC(=O)c1cc([N+](=O)[O-])ccc1Cl 1867911800 MWDWJNHNNZBMIV-GFCCVEGCSA-N 430.801 -0.866 5 10 IBBE CN1CCO[C@@H](C(=O)N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)C1=O 1629965877 ASFONULWKRDSKM-OAHLLOKOSA-N 426.451 -0.496 5 10 IBBE CC(=O)NCCN=c1nc(N2CCN(C(C)=O)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871521651 OZINDUBGHYPNJH-UHFFFAOYSA-N 443.468 -0.416 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(C)CC3)nc(=NCCOCCO)[nH]2)cc1[N+](=O)[O-] 1871706061 XRCOJVXZDITCTD-UHFFFAOYSA-N 448.484 -0.452 5 10 IBBE CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC(=O)N(CCN3CCOCC3)C2)c([N+](=O)[O-])c1 1628646779 KYHAVFDVTVGJFR-ZDUSSCGKSA-N 440.478 -0.339 5 10 IBBE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1312988013 JUVFWYNWFYYKJO-GJZGRUSLSA-N 426.451 -0.126 5 10 IBBE CN(C)CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865719462 ZEPGUFCZYUTFCT-CYBMUJFWSA-N 444.448 -0.635 5 10 IBBE CCN(CCO)c1nc(=NCCN2CCOCC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871518131 RMMXZQBPYSCRPF-UHFFFAOYSA-N 432.485 -0.070 5 10 IBBE 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C[C@H](O)CNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc([N+](=O)[O-])c1 1865726398 LQMPYOVMKVDNNS-JOYOIKCWSA-N 431.405 -0.816 5 10 IBBE COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3CCNC3=O)CC2)cc1[N+](=O)[O-] 1586927541 DQYNQEQELXHWJB-LBPRGKRZSA-N 426.451 -0.038 5 10 IBBE C[N@+]1([C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CCN2c3ncccc3Cc3ccccc3[C@@H]2C1 1848436610 NJWNTUGVCYWWIK-RRGUXTHPSA-O 442.492 -0.114 5 10 IBBE COC(=O)c1cc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc([N+](=O)[O-])c1 31248182 MJCOINDGZUPKEV-UHFFFAOYSA-N 442.450 -0.284 5 10 IBBE CCS(=O)(=O)CC[C@@H](NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)O 170490646 PPTCUQHABAHPEV-LLVKDONJSA-N 441.418 -0.025 5 10 IBBE CCN(CCO)C(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865728686 BTLAEDHWRFSMHI-CYBMUJFWSA-N 445.432 -0.472 5 10 IBBE O=C(c1cc([N+](=O)[O-])cc2c1OCCO2)N1CCN(S(=O)(=O)N2CCOCC2)CC1 608957060 ZYJMHXLPZLMMSZ-UHFFFAOYSA-N 442.450 -0.299 5 10 IBBE NC(=O)C[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCCCN1CCOCC1 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CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C[C@@H]1CO 1460586408 DBWVNNPHYUBISL-MRXNPFEDSA-N 441.510 -0.964 5 10 IBBE NC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)NCCCN1CCOCC1 1861130517 VKJAFJGUDOWFDQ-FYCOFBDGSA-N 433.465 -0.193 5 10 IBBE COCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc([N+](=O)[O-])cc1 1865715603 FMHATSSLZVZKJU-LBPRGKRZSA-N 431.405 -0.551 5 10 IBBE CN1CCN(c2nc(=NC(=O)c3ccc([N+](=O)[O-])cc3)n([C@H]3CCS(=O)(=O)C3)[nH]2)CC1 1869960724 DJJCPJGTZFSBTE-HNNXBMFYSA-N 449.493 -0.028 5 10 IBBE NS(=O)(=O)c1ccc(CCNC(=O)CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 1872633153 YATUBYJSFSYMLM-UHFFFAOYSA-N 442.475 -0.121 5 10 IBBE COCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccccc1[N+](=O)[O-] 1865716255 WAVUNXIDMQJSKT-LBPRGKRZSA-N 431.405 -0.551 5 10 IBBE O=C(NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 1873837409 UESWXJMFLHHAOH-CYBMUJFWSA-N 425.467 -0.270 5 10 IBBE O=[N+]([O-])c1ccccc1CS(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 546092161 FUYGKNCFIUAWIM-UHFFFAOYSA-N 434.496 -0.381 5 10 IBBE CS(=O)(=O)N1CC(CNC(=O)N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)C1 1672001514 MIBQDCUIUSLVCN-UHFFFAOYSA-N 425.467 -0.046 5 10 IBBE CN(CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C[C@@H]1COCCO1 1654999412 KJOABWZBUSJUBJ-MRXNPFEDSA-N 442.494 -0.225 5 10 IBBE CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CCC1=O 1659384291 RCBQTYKXSNQQOF-UHFFFAOYSA-N 439.494 -0.408 5 10 IBBE COCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccccc1[N+](=O)[O-] 1865716254 WAVUNXIDMQJSKT-GFCCVEGCSA-N 431.405 -0.551 5 10 IBBE CC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)NCCC(=O)NCC(=O)OC 1867835667 WOEJZLUZVUQRGK-CYBMUJFWSA-N 439.381 -0.193 5 10 IBBE COC(=O)CNC(=O)CCNC(=O)[C@@H](CO)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-] 1867884656 ZJECUZYIDIZOGG-LLVKDONJSA-N 430.801 -0.866 5 10 IBBE COc1ccc(N=c2[nH]c(N3CCN(CCO)CC3)nc(=NC[C@H](C)O)[nH]2)cc1[N+](=O)[O-] 1871706581 IWEKWHWZVBCMJH-ZDUSSCGKSA-N 448.484 -0.717 5 10 IBBE O=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1 541282756 TVFWZYUIRZGYJP-OAHLLOKOSA-N 430.483 -0.471 5 10 IBBE NC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1=O 1161384854 PREBXRCEFOKRLF-UHFFFAOYSA-N 432.174 -0.031 5 10 IBBE Cc1c(N=c2[nH]c(N(C)CCO)nc(=NCCN3CCOCC3)[nH]2)cccc1[N+](=O)[O-] 1871644005 LXTJNYWCCHUKBA-UHFFFAOYSA-N 432.485 -0.152 5 10 IBBE COc1cc(C(=O)N[C@@H](CO)C(=O)NCCC2OCCCO2)c([N+](=O)[O-])cc1OC 1867807181 TXNYQPHTDOPECH-LBPRGKRZSA-N 427.410 -0.028 5 10 IBBE C[C@H](Cn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1)N(C)C 1360537142 XTWMJDJIUNHYLM-CZUORRHYSA-N 442.480 -0.050 5 10 IBBE NC(=O)CC[C@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)NCCN1CCOCC1 1861124455 PVRBEBIOOQAWAQ-PFWMLDTASA-N 433.465 -0.193 5 10 IBBE CCN=c1[nH]c(C)cc(=NCCNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[nH]1 1891111517 PKLCAJRLSXYXJX-UHFFFAOYSA-N 427.421 -0.207 5 10 IBBE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc([N+](=O)[O-])c1)C(C(=O)NCCCO)=C(N)O2 1865719620 ANQLKQNKSAGRER-GFCCVEGCSA-N 431.405 -0.815 5 10 IBBE C[C@H]1C(=O)N(C)CN1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 1460340505 SKPAFRNEPBTFHQ-ZDUSSCGKSA-N 425.467 -0.452 5 10 IBBE COC(=O)CCN1CCN(C(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1C 1631789127 QKHZFDDEAZHVFS-CYBMUJFWSA-N 428.467 -0.031 5 10 IBBE O=C(O)CN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)[C@H]1CS(=O)(=O)C[C@@H]1O 1866341021 VZMFAFPZTJEXIP-GJZGRUSLSA-N 427.435 -0.120 5 10 IBBE Cn1nc(N(CCO)CCO)nc1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1869957432 RUOUYYNXNADAQD-UHFFFAOYSA-N 447.408 -0.861 5 10 IBBE Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)ccc1[N+](=O)[O-] 522412290 AIXWYBLFLDQHFE-UHFFFAOYSA-N 434.496 -0.213 5 10 IBBE O=C(N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)[C@]1(F)CCS(=O)(=O)C1 1350337317 PTWWFLZPLRHSCP-HNNXBMFYSA-N 435.455 -0.046 5 10 IBBE CNC(=O)CN1CCCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1 1472881323 OSQLIVAJIVTQRI-UHFFFAOYSA-N 441.510 -0.126 5 10 IBBE CN1CCN(c2nc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)n(C)n2)CC1 1869958150 ZWAGUMHXQSVFQD-UHFFFAOYSA-N 428.409 -0.290 5 10 IBBE