smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cccc1[N+](=O)[O-] 11398085 TVRSBOOWLVETIN-ZDUSSCGKSA-N 435.458 2.338 5 40 IEBB O=C1[C@@H]2[C@H]3C[C@@H]([C@H]4ON=C(c5ccc([N+](=O)[O-])cc5)[C@@H]34)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 103530580 RWCQDYZLCWZEFE-KJXAIMKRSA-N 447.403 2.498 5 40 IEBB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)c1 408673057 YGATZBVUJLCGAS-ZDUSSCGKSA-N 443.412 2.147 5 40 IEBB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32C(=O)Nc3ccccc32)cc1[N+](=O)[O-] 9316358 PZOZGFSRURKQCY-FZONSQQESA-N 434.452 2.484 5 40 IEBB O=C(COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 13149707 VXJBJMYLSTWANB-CHWSQXEVSA-N 437.836 2.295 5 40 IEBB CCCCC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3ccccc3nc2n1CCCOC 103628560 QYWWNVSQORVLEN-DAFNUICNSA-N 440.500 2.480 5 40 IEBB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccco3)c2=O)=N[C@@H]1c1ccc([N+](=O)[O-])cc1 408732388 QLCWVRCSSRXGPN-QIPHDZALSA-N 439.449 2.408 5 40 IEBB COc1ccc(C(=O)NCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1[N+](=O)[O-] 3284837 WBRILPNWFLJIGN-UHFFFAOYSA-N 432.864 2.335 5 40 IEBB O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 8881141 POANKFAHPQSZGI-KRWDZBQOSA-N 438.502 2.029 5 40 IEBB CC(C)c1cnc2c(c1SCC(=O)Nc1ccc([N+](=O)[O-])cc1)c(=O)n(C)c(=O)n2C 15883483 ZOGDVAJEAGLKFB-UHFFFAOYSA-N 443.485 2.395 5 40 IEBB COc1ccc(/C=C2\N=C(S)N(C[C@H]3CCCO3)C2=O)cc1Cn1cc([N+](=O)[O-])cn1 2792578 MLVFZNPEZBZVMN-FWHZQNPKSA-N 443.485 2.496 5 40 IEBB COc1cc(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)c(C)cc1[N+](=O)[O-] 12661080 FWNFQWPUPBNFPH-JOCHJYFZSA-N 438.440 2.330 5 40 IEBB NS(=O)(=O)c1ccc(OCc2cc3c(cc2Br)OCCO3)c([N+](=O)[O-])c1 40042804 FFPXRVPVFKEUAD-UHFFFAOYSA-N 445.247 2.355 5 40 IEBB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 16740352 FKZSSIUZVHPIRQ-UHFFFAOYSA-N 438.893 2.437 5 40 IEBB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)cc1 138569932 ZADHVSKDZWIJHE-OAHLLOKOSA-N 425.397 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Cc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 20391839 ALIWSXFLFIJKHK-QYUDBREXSA-N 432.436 2.334 5 40 IEBB COC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 220408068 JJZIMTQXTSVXCK-ZDUSSCGKSA-N 435.458 2.483 5 40 IEBB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)c([N+](=O)[O-])c1 12866249 DLFNSDGQURCWCN-UHFFFAOYSA-N 447.513 2.432 5 40 IEBB Cc1cc(NC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)no1 100956201 KRUYKLVOJPMZQR-UHFFFAOYSA-N 427.424 2.121 5 40 IEBB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 8686698 WXFSVWZKHKNZAK-UHFFFAOYSA-N 443.503 2.435 5 40 IEBB CC[C@@H](C)[C@@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)O 9059059 SKBIEKVODOEATC-LRTDBIEQSA-N 440.452 2.057 5 40 IEBB biogenic C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCN3CCOCC3)c([N+](=O)[O-])c2)C1 15208354 MKDGYGAJNXWWIT-IYBDPMFKSA-N 426.539 2.006 5 40 IEBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@H](N3CCOCC3)[C@H]2N2CCOCC2)cc1 19329948 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O=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c([N+](=O)[O-])c1 89823088 HZTDSRJJUZKYNZ-UHFFFAOYSA-N 432.436 2.477 5 40 IEBB CS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1 9380922 CBZFUNSPWDBXGS-QGZVFWFLSA-N 438.487 2.077 5 40 IEBB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1[N+](=O)[O-] 22609963 MWSHORFBBRAXRC-CYBMUJFWSA-N 426.433 2.041 5 40 IEBB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1[N+](=O)[O-] 40388915 KGQPMTHCWGQDFN-FZMZJTMJSA-N 440.460 2.287 5 40 IEBB CCc1cc2c(=O)n(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cnc2s1 12793983 YLYQMHIDQQWOKI-UHFFFAOYSA-N 429.458 2.149 5 40 IEBB CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O[C@@H](C)C(=O)NC(C)(C)C 21604540 LWEOWJPELXEQMZ-SWLSCSKDSA-N 425.507 2.293 5 40 IEBB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 8690214 JOTMDTRSTIPOGK-NRFANRHFSA-N 438.484 2.063 5 40 IEBB CCc1c(O)nc(S[C@H](CC(=O)OC)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nc1O 9329747 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426.381 2.160 5 40 IEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1 138899580 AMKZIXCRWMAKNE-AWEZNQCLSA-N 427.413 2.447 5 40 IEBB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccccn1 409123854 FEALBZGOUDHBNV-UHFFFAOYSA-N 441.473 2.262 5 40 IEBB NC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c([N+](=O)[O-])c1 9713608 NMSUWHPOSARYEF-UHFFFAOYSA-N 440.481 2.358 5 40 IEBB COc1ccc(CNC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1OC 20491397 IUKYIZBAGCSOHM-UHFFFAOYSA-N 437.474 2.003 5 40 IEBB Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(C)cc2[N+](=O)[O-])N2CCOCC2)cc1 23107005 ZVGPTRYQHQPBTN-HXUWFJFHSA-N 426.473 2.340 5 40 IEBB O=C(CN(C(=O)c1ccccc1[N+](=O)[O-])N1C(=O)CCCC1=O)c1ccc([N+](=O)[O-])cc1 408682523 JLHDPPHNTGUTTF-UHFFFAOYSA-N 440.368 2.282 5 40 IEBB O=c1cc(Cc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)[nH]c(=O)[nH]1 9381999 VWMYLCMHIHTPGQ-UHFFFAOYSA-N 436.453 2.435 5 40 IEBB O=C(CN(C(=O)c1ccccc1[N+](=O)[O-])N1C(=O)CCCC1=O)c1cccc([N+](=O)[O-])c1 408682106 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COc1ccc(-c2noc(CN(C)S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC 223590857 AHRWMSLUTUNUGN-UHFFFAOYSA-N 434.430 2.483 5 40 IEBB COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)N2CCOCC2)cc1 23107557 ABVXXRZFWNEGDL-HXUWFJFHSA-N 442.472 2.040 5 40 IEBB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)ncn1 1772112 JLUUXHBXKFTGEG-UHFFFAOYSA-N 429.414 2.447 5 40 IEBB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 9095831 CKJZHPURZXZXQW-UHFFFAOYSA-N 430.446 2.460 5 40 IEBB CS(=O)(=O)c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 15674891 VGVTWZBUVXDWLD-AEFFLSMTSA-N 444.469 2.356 5 40 IEBB biogenic,in-vitro C[C@H]1C[C@@H](C)CN(C(=O)CN2CCN([C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)C1 108974035 LLXMCLBTHQIIPX-FGTMMUONSA-N 431.537 2.044 5 40 IEBB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O 408531278 MPWNYAVPDRYIJI-NVNXTCNLSA-N 448.457 2.165 5 40 IEBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncc(I)cn2)c(Cl)c1 97143764 JVXXTTXYRBHNNX-UHFFFAOYSA-N 440.606 2.444 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CN(Cc1nc(-c2ccccc2)no1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 218306761 VFDNCMDKKFUDCP-UHFFFAOYSA-N 445.457 2.069 5 40 IEBB C[C@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1F 21614716 JZKSOFNCSKJNDF-VIFPVBQESA-N 425.319 2.312 5 40 IEBB CN1CCN(S(=O)(=O)c2ccc(SC[C@H](O)c3ccccc3)c([N+](=O)[O-])c2)CC1 48302535 IRJGOMIEQYINRN-SFHVURJKSA-N 437.543 2.357 5 40 IEBB O=C1c2cc([N+](=O)[O-])cc(C(=O)N3CCOCC3)c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] 95681995 GNZPQSSEUUBLJK-UHFFFAOYSA-N 428.313 2.095 5 40 IEBB COC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 220382222 UEXMPQCAJJXEPV-CYBMUJFWSA-N 435.458 2.483 5 40 IEBB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 222875942 AKPASRAXQBHPCE-CYBMUJFWSA-N 437.474 2.255 5 40 IEBB CSc1nnc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 225254639 WOEMGGAKKWLTLI-VIFPVBQESA-N 431.521 2.270 5 40 IEBB Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])no1 11644764 GYSBWQJXSXAUJX-UHFFFAOYSA-N 436.446 2.362 5 40 IEBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@H](N3CCOCC3)[C@@H]2N2CCOCC2)cc1 19329945 CFSHTQUPKCXCQD-DHIUTWEWSA-N 437.500 2.178 5 40 IEBB CC(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 3468264 KFWIDAAWQVWJHS-UHFFFAOYSA-N 425.397 2.496 5 40 IEBB Cc1ccc(C(=O)NCC(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1[N+](=O)[O-] 22304561 ABLHVGIZOMRTKS-ZIAGYGMSSA-N 447.517 2.337 5 40 IEBB COc1ccc(C(=O)N2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2)cc1OC 25283333 XFQPGEPXJNFJCQ-UHFFFAOYSA-N 443.456 2.437 5 40 IEBB CCOC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1 220024259 BWEHXLJZXTUOAC-UHFFFAOYSA-N 435.458 2.485 5 40 IEBB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 831302 SMLFIGCFFGPMEB-LYPXWFNGSA-N 435.461 2.316 5 40 IEBB CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(Cc4ccccc4)C(=O)N=C3O)[C@@H]2C1 17027554 WUUBSLFGDOAHAQ-CVDCTZTESA-N 449.467 2.377 5 40 IEBB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 408663213 MGJWNRCQBSVZDY-UHFFFAOYSA-N 429.385 2.282 5 40 IEBB CCOC(=O)C1=C(Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@@H]1c1ccc(OC)cc1 9442016 KFKVQAIGCHCRRP-QGZVFWFLSA-N 429.433 2.288 5 40 IEBB O=[N+]([O-])c1cccc(-c2nnc(O)c3c2[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N3)c1 10296539 VYQJMUGPVSSMAN-MRXNPFEDSA-N 433.344 2.347 5 40 IEBB Cc1ccccc1CN1CCN(C(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1 12545364 VSPFWPXZQGSKDR-UHFFFAOYSA-N 437.544 2.370 5 40 IEBB CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)c2)CC1 216866994 RWLMVZRGCCOLKH-UHFFFAOYSA-N 438.893 2.437 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)=O)N1N=Cc3ccccc3[C@@H]21 248382531 XFAYNBZCTHYGMB-WCIQWLHISA-N 434.408 2.071 5 40 IEBB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9373538 PWEXYVGCKQEWHF-UHFFFAOYSA-N 445.428 2.488 5 40 IEBB COc1cc([C@H]2c3c(-c4ccc([N+](=O)[O-])cc4)nnc(O)c3Nc3nnnn32)ccc1O 10296350 UMDPFXMWAWLKDJ-KRWDZBQOSA-N 434.372 2.153 5 40 IEBB N=C(N)NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 4536019 NRTJWZHOAFLRIR-QGZVFWFLSA-N 428.449 2.092 5 40 IEBB biogenic CON(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCNC(=O)c1ccccc1Cl 72307821 AJJXBEFMGOWORO-UHFFFAOYSA-N 442.881 2.272 5 40 IEBB CC(=O)OCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21 100894032 CKSBFDMWGHXUSW-UHFFFAOYSA-N 445.479 2.012 5 40 IEBB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] 29939669 XYOVNMRFBGIYJL-AWEZNQCLSA-N 441.531 2.145 5 40 IEBB COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)NCCN1CCN(c2ccccc2)CC1 55134814 UHYORXWBDHTYLR-UHFFFAOYSA-N 427.505 2.221 5 40 IEBB COc1ccc(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1 220033434 GIUJDZQCTQYHMU-UHFFFAOYSA-N 435.502 2.427 5 40 IEBB COc1ccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-] 8943271 DFFWJFMBDSEGIS-UHFFFAOYSA-N 439.421 2.016 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44904864 LNSQHDQEKBQRHQ-UHFFFAOYSA-N 449.470 2.295 5 40 IEBB CCc1ccc(OCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 224058829 UXBOAEDHVLFDMN-UHFFFAOYSA-N 435.502 2.427 5 40 IEBB COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 6289444 XUUPKYULQYVWGC-UHFFFAOYSA-N 445.428 2.244 5 40 IEBB COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O 409099760 TZIMCOMGLHOIAN-OVCLIPMQSA-N 426.385 2.149 5 40 IEBB C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)CC(=O)NC(C)(C)C)cc2[N+](=O)[O-])C1 18247986 LNDGJBQRSQPZBN-OAHLLOKOSA-N 448.520 2.361 5 40 IEBB O=C(O)Cc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 20153311 IYNYGAJFERDROT-UHFFFAOYSA-N 444.469 2.185 5 40 IEBB CC(=O)N1CCc2cc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])ccc21 22803208 NWPFONKEDXFCRB-UHFFFAOYSA-N 446.485 2.268 5 40 IEBB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] 38756680 QWBWGOXJGOIROV-UHFFFAOYSA-N 441.487 2.189 5 40 IEBB CCOC(=O)c1cc(C(=O)N2CCC(C(=O)Nc3cnn(CC)c3)CC2)cc([N+](=O)[O-])c1 48310170 MJTRNDKTUITSCV-UHFFFAOYSA-N 443.460 2.479 5 40 IEBB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1 101720025 GVNBURXRGKEVFE-WHEQGISXSA-N 443.456 2.161 5 40 IEBB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)ncn1 1779634 RSFKNFOTRSUYOF-UHFFFAOYSA-N 429.414 2.447 5 40 IEBB O=c1/c(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)sc2nc3cc(Br)cnc3n12 6456711 YUVNDBDLVMXQLO-XNJYKOPJSA-N 447.226 2.251 5 40 IEBB O=C(Cc1ccccc1[N+](=O)[O-])NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224280083 OUMZYARVGHPNIV-UHFFFAOYSA-N 433.486 2.117 5 40 IEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCCC(=O)Nc2nnc(C)s2)c1 408682726 GTBXLCUQTDYZSM-UHFFFAOYSA-N 437.434 2.054 5 40 IEBB COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C 19159433 IHDQGXUWGGZXIS-UHFFFAOYSA-N 435.458 2.185 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)N1CCN(c2ccccc2)CC1)S(C)(=O)=O 220383078 SLDRWOWRZSELCT-KRWDZBQOSA-N 446.529 2.407 5 40 IEBB O=C(c1ccccc1)N1CCN(CCc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 103763913 HULAJVALAGDGDS-UHFFFAOYSA-N 429.389 2.412 5 40 IEBB Cc1ccc(NC(=O)CCc2nnc3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n23)cc1 5722554 IPBJDLCUXJYWLD-ATVHPVEESA-N 435.465 2.487 5 40 IEBB Cc1sc2nc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c(=O)c2c1C 13513536 YHYYJOGYILLSTO-UHFFFAOYSA-N 427.486 2.468 5 40 IEBB C[C@@H]1OC2(C[C@@H]3CC[C@H](C2)N3S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CN(C)C1=O 1889197928 QDZSDJZNNRKCFK-MMMLSGDKSA-N 443.909 2.180 5 40 IEBB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[nH]c(=O)c32)cc1[N+](=O)[O-] 40388914 KGQPMTHCWGQDFN-SMDDNHRTSA-N 440.460 2.287 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=NN3[C@@H](C(C)=O)[C@@H]2C1=O 9353827 XFAYNBZCTHYGMB-FUMNGEBKSA-N 434.408 2.071 5 40 IEBB CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)[C@H](c2ccccc2)C1 9586915 FCDLFFWXCLOKND-FQEVSTJZSA-N 446.529 2.109 5 40 IEBB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 408612510 VQEMNCOYMLIFNT-UHFFFAOYSA-N 448.501 2.482 5 40 IEBB O=C(c1ccccc1)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c([N+](=O)[O-])c1 17283005 MELXHFSJYBDVMN-SFHVURJKSA-N 429.498 2.135 5 40 IEBB CCOC(=O)COc1ccc(Br)cc1/C=C\c1nc(O)c([N+](=O)[O-])c(=O)[nH]1 98031145 NFCZKBZISYAGPP-UTCJRWHESA-N 440.206 2.259 5 40 IEBB COCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc([N+](=O)[O-])cc2)C1=O 1901060 UFVWGTSFJGDRKY-UGKGYDQZSA-N 434.452 2.407 5 40 IEBB biogenic O=C(N[C@H](N1CCOCC1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 19228858 RPYWXDCDISTEMM-GFCCVEGCSA-N 427.628 2.261 5 40 IEBB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO 8769285 KFHUICCRGOQGNG-DENIHFKCSA-N 434.452 2.143 5 40 IEBB biogenic O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1ccc([N+](=O)[O-])cc1 8927511 WETHEMQCCBYNKC-AWEZNQCLSA-N 445.815 2.168 5 40 IEBB O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9715019 SYNRXCHIDFKHAJ-UHFFFAOYSA-N 437.499 2.347 5 40 IEBB Cc1c(-c2cc(-c3cnn(C)c3C)n(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cnn1C 36611618 NUJFJLHMCMKICC-UHFFFAOYSA-N 441.473 2.446 5 40 IEBB O=C(NCCCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 12937201 GQBYCGUMGWFVCR-UHFFFAOYSA-N 432.502 2.244 5 40 IEBB Cc1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(C)C)N[C@@]32C(=O)Nc3ccccc32)cccc1[N+](=O)[O-] 16012934 YTWCDEDRBPYGEA-FZONSQQESA-N 434.452 2.484 5 40 IEBB O=C1N(CN2CCCCC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2 3641313 CAYNLWSDFSCKPP-UHFFFAOYSA-N 426.267 2.044 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCN(C)c1ccccc1)S(C)(=O)=O 218563464 VWAXWDKJCSAGJN-UHFFFAOYSA-N 434.518 2.312 5 40 IEBB O=c1/c(=C/c2cccc(Br)c2)sc2n1CN(c1ccc([N+](=O)[O-])cc1)CN=2 9111166 AWWLDQSPTDLRIW-SXGWCWSVSA-N 445.298 2.464 5 40 IEBB Cc1cc(C)c(NC(=O)CNC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)c(C)c1 15322733 VENTXWDBUGOHFD-UHFFFAOYSA-N 429.477 2.091 5 40 IEBB O=c1/c(=C/c2cccc([N+](=O)[O-])c2)sc2n1CN(c1ccc(Br)cc1)CN=2 2251786 LWXSDQMFLNVTKQ-SXGWCWSVSA-N 445.298 2.464 5 40 IEBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@@H](N3CCOCC3)[C@H]2N2CCOCC2)cc1 19329951 CFSHTQUPKCXCQD-GOTSBHOMSA-N 437.500 2.178 5 40 IEBB CSc1nnc(C)n1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 108027329 INOXEDHSTYKJBM-UHFFFAOYSA-N 435.535 2.465 5 40 IEBB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc([N+](=O)[O-])o3)c2=O)=N[C@H]1c1ccco1 408729876 DUPQHTJBYCWOBD-WQMJKPAKSA-N 429.410 2.001 5 40 IEBB O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)NC[C@H]1CCCO1 2720077 QEQGEFWZMPYOIT-CQSZACIVSA-N 448.526 2.176 5 40 IEBB O=C(COc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 2734456 VEUJGENXVAANLU-UHFFFAOYSA-N 439.877 2.160 5 40 IEBB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccccc3)CC2)nn1-c1ccccc1[N+](=O)[O-] 12884631 RYSMNDFCPPGVMU-UHFFFAOYSA-N 433.468 2.407 5 40 IEBB CCn1c(C)cc(C(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c1C 12901120 ICDGCLLBAUPSMK-UHFFFAOYSA-N 434.518 2.488 5 40 IEBB Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 16009792 PZOZGFSRURKQCY-QPXQOZNCSA-N 434.452 2.484 5 40 IEBB CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(c2ncccn2)CC1 26537762 SJROOONPNIXYSV-KRWDZBQOSA-N 446.895 2.141 5 40 IEBB COc1ccc([C@@H](C)NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1 20495471 QMCRMNFKSRYGSS-CYBMUJFWSA-N 437.474 2.255 5 40 IEBB Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1 22996759 ALMWASWXOZXQFC-UHFFFAOYSA-N 432.502 2.462 5 40 IEBB NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])ccc1Cl 9613191 LEQLGQZXETUELF-UHFFFAOYSA-N 448.240 2.345 5 40 IEBB Cc1ccc(S(=O)(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)N2CCN(C)CC2)cc1 22996775 OXGCMCVIJWNBFS-UHFFFAOYSA-N 432.502 2.462 5 40 IEBB COCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21 100872840 AOHIWHBKJBUJOF-HNENSFHCSA-N 435.483 2.402 5 40 IEBB CCOC(=O)CN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225078827 PIJOFAXMFMVUAT-UHFFFAOYSA-N 436.442 2.448 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCCc1cccc(C)c1)S(C)(=O)=O 10110742 IUUOCPXYQTULPA-UHFFFAOYSA-N 435.502 2.427 5 40 IEBB Cc1cccc(C)c1NC(=O)CNC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c(C)cc1=O 12757664 WEGWZUCTAKUHEW-UHFFFAOYSA-N 435.440 2.434 5 40 IEBB O=C(NC(=S)Nc1ccc2c(c1)OCCO2)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14271355 DZAZCJQSLVRZPJ-UHFFFAOYSA-N 444.469 2.329 5 40 IEBB Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1[N+](=O)[O-] 13195264 WZNZOVOMXIWGFT-UHFFFAOYSA-N 427.822 2.172 5 40 IEBB O=C1[C@H]2[C@H]3C[C@@H]([C@H]2C(=O)N1c1ccc2c(c1)OCO2)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=NO[C@H]31 13811678 RWCQDYZLCWZEFE-MORHTPAJSA-N 447.403 2.498 5 40 IEBB Cn1c(CCN2CCOCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 20519424 YEQWMULOBRHPMP-UHFFFAOYSA-N 439.472 2.374 5 40 IEBB Cc1c(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cccc1[N+](=O)[O-] 248121680 SFXPWAIGSAOZJV-RTXPOLOASA-N 432.436 2.334 5 40 IEBB COC(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc([N+](=O)[O-])c1 3350634 HQXKNDWXOVMAFX-UHFFFAOYSA-N 438.295 2.498 5 40 IEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccccc1 6227365 RDOHRSJVJSHLSA-HAZIXKIPSA-N 439.449 2.300 5 40 IEBB COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)N2CCOCC2)cc1 23107560 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CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(c2ncccc2[N+](=O)[O-])CC1 19152617 RDDJTOHOYZSFBB-LJQANCHMSA-N 425.489 2.131 5 40 IEBB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n12 100936034 ZTWYVWQMSWPUCD-KVRAFTKKSA-N 435.461 2.183 5 40 IEBB Cc1c(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-] 408591507 IOIOCQPBQLZORV-OAHLLOKOSA-N 449.485 2.330 5 40 IEBB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1 13856785 NNOACWCVRMXMEA-OAHLLOKOSA-N 426.381 2.160 5 40 IEBB C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCN(C(=O)c3cc4cccc([N+](=O)[O-])c4[nH]3)CC2)C1 40153053 BSXWCVYRGMLYAO-HZPDHXFCSA-N 427.505 2.338 5 40 IEBB COc1cc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(I)c1OC 98031667 WQJMZAAVYHESRT-ARJAWSKDSA-N 445.169 2.176 5 40 IEBB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1[N+](=O)[O-] 408671827 VAPDKFIDTBCXEB-CYBMUJFWSA-N 442.384 2.346 5 40 IEBB O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@H](c1ccccc1)N1CCOCC1 21842038 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O=C1/C(=C/NCCCN2CCOCC2)c2ccccc2C(=O)N1c1ccccc1[N+](=O)[O-] 19881283 QMZUYMGSSOLPDD-KNTRCKAVSA-N 436.468 2.435 5 40 IEBB Cc1cc(C)cc(OCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 224077393 KSSDCJWMTAMQHP-UHFFFAOYSA-N 435.502 2.481 5 40 IEBB COc1cc(-c2nc3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc(OC)c1OC 33334986 JVPZFOAMCPPYJZ-LZYBPNLTSA-N 440.437 2.300 5 40 IEBB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)nc2n1 9561709 ILHXDTUUACEEMC-UHFFFAOYSA-N 449.221 2.207 5 40 IEBB CN(C)CCn1c2c(c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc1=O)CCCC2 9747457 HGEBPLDNGLAAEV-UHFFFAOYSA-N 431.518 2.323 5 40 IEBB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 12521914 SPVFKVRPWMVTJD-UHFFFAOYSA-N 428.445 2.151 5 40 IEBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 13005598 GDQHJSNLHJGZKO-QWHCGFSZSA-N 431.401 2.115 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc2c(c1)OCO2)S(C)(=O)=O 222375797 RGJAZNFBJGHYBG-UHFFFAOYSA-N 449.485 2.495 5 40 IEBB COCCCn1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3cc(C)ccc3nc21 13464947 BVCKUPDSFVXSPP-UHFFFAOYSA-N 431.496 2.404 5 40 IEBB C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 89573912 RWTCDEKLHBMWBX-CQSZACIVSA-N 436.465 2.067 5 40 IEBB O=C(Cn1cc(S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)N1CCOCC1 12225918 FVAXXNRTCIAFNB-UHFFFAOYSA-N 443.481 2.382 5 40 IEBB Cc1cc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)no1 25135558 CLYZUGIEEXVATO-UHFFFAOYSA-N 436.490 2.259 5 40 IEBB COc1ccc(CSc2nnc(Nc3ccc([N+](=O)[O-])cc3)c(=O)n2N)cc1OC 28536129 UFBXFUSWINFDMV-UHFFFAOYSA-N 430.446 2.313 5 40 IEBB COc1ccc(N2C[C@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)c(OC)c1 408649498 KZUAOAPNILTJPI-CQSZACIVSA-N 428.397 2.391 5 40 IEBB COc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)c(OC)c1 408644023 GRYGRKCEFUCDSW-AWEZNQCLSA-N 428.397 2.391 5 40 IEBB COc1ccc(-c2nnc(CN(C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1OC 408713968 DXBPFHRPEWGESR-UHFFFAOYSA-N 434.430 2.483 5 40 IEBB COc1ccc(-c2nnc(CN(C)S(=O)(=O)c3ccccc3[N+](=O)[O-])o2)cc1OC 408714953 ZGEIOQBZHQZPOM-UHFFFAOYSA-N 434.430 2.483 5 40 IEBB NS(=O)(=O)c1ccc(N2C(=O)c3ccc([N+](=O)[O-])c4c([N+](=O)[O-])ccc(c34)C2=O)cc1 3044965 JHXDAJWZCDYMSZ-UHFFFAOYSA-N 442.365 2.104 5 40 IEBB CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1 32950674 BXYHKPSKRUJKBT-UHFFFAOYSA-N 442.457 2.085 5 40 IEBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 247306414 GUDLRFKUINIPKG-BDXSIMOUSA-N 438.827 2.485 5 40 IEBB CN1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](C(F)(F)F)C3)c([N+](=O)[O-])c2)CC1 14094847 KWKXYTBVQSBIES-ZDUSSCGKSA-N 436.456 2.310 5 40 IEBB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 409136553 VASQNFMBHQRINW-CJNGLKHVSA-N 446.533 2.440 5 40 IEBB Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O 13757868 MRDYTAAIWFJXRU-UHFFFAOYSA-N 434.456 2.045 5 40 IEBB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c(OC)c1 408659650 MLDNRKYRZOEHFW-ZDUSSCGKSA-N 443.412 2.147 5 40 IEBB O=c1cc(Cc2nnc(SCc3cccc([N+](=O)[O-])c3)n2-c2ccccc2)[nH]c(=O)[nH]1 9382000 ZEBPSMBYWDNUOA-UHFFFAOYSA-N 436.453 2.435 5 40 IEBB O=C1Nc2ccc([N+](=O)[O-])cc2O[C@@H]1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 52533857 NCVPMVROJCJXLT-GOSISDBHSA-N 427.417 2.415 5 40 IEBB Cc1ccc(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 106021117 PZOZGFSRURKQCY-YWNPBTLJSA-N 434.452 2.484 5 40 IEBB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1 408664338 QJFYNIHHRNRTPH-OAHLLOKOSA-N 425.397 2.332 5 40 IEBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)c1cccc([N+](=O)[O-])c1 8927504 PEHHOIVIXFJKRN-AWEZNQCLSA-N 445.815 2.168 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 34856305 NIUPFFOICGHSCO-NTEUORMPSA-N 444.513 2.460 5 40 IEBB COc1cc2c(cc1OC)CN(C(=O)Cn1cc(Br)c([N+](=O)[O-])n1)CC2 59741009 WWHXOUHRRBREMD-UHFFFAOYSA-N 425.239 2.156 5 40 IEBB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 138080933 BCCDAKKSTLWCDS-KCXPTXFHSA-N 436.399 2.165 5 40 IEBB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1cccc([N+](=O)[O-])c1 9592807 RSGSCJHTJLBEHX-CYBMUJFWSA-N 435.458 2.338 5 40 IEBB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@@H]1C[C@H]1[N+](=O)[O-] 32932147 CNPHIWWEWJXFDM-SJLPKXTDSA-N 447.469 2.104 5 40 IEBB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 408661697 GZJQETDDULPZGL-UHFFFAOYSA-N 428.401 2.454 5 40 IEBB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncn1 9354764 BPLWPMXPJDCYGA-UHFFFAOYSA-N 429.414 2.447 5 40 IEBB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C2 102300818 OSVXMRPHCRYSSM-OWZDWXTDSA-N 438.502 2.486 5 40 IEBB O=C(OCc1cc(=O)oc2ccc3ccccc3c12)C1=CN2CCS(=O)(=O)N=C2C=C1 9988892 OETLSHMIJBHHAR-UHFFFAOYSA-N 436.445 2.487 5 40 IEBB Cc1cccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1C 223952901 CLWOLMNZPGVBIQ-UHFFFAOYSA-N 435.502 2.481 5 40 IEBB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc([N+](=O)[O-])c1 408662654 PEBZFZANUQHNPD-GFCCVEGCSA-N 428.357 2.038 5 40 IEBB O=C(COC(=O)Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12311861 ARBMXYJUOVUPFC-UHFFFAOYSA-N 447.469 2.104 5 40 IEBB Cc1ccc(C(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)cc1[N+](=O)[O-] 28049089 HKFCBVUUFMRBDZ-UHFFFAOYSA-N 425.445 2.183 5 40 IEBB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 9633836 XFXJJCBDDGBWJV-UHFFFAOYSA-N 431.401 2.312 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1C 9667973 JBLROZGUEBVTMO-UHFFFAOYSA-N 449.485 2.250 5 40 IEBB Cc1cc(S(=O)(=O)N2CCCN(Cc3noc(C(C)(C)C)n3)CC2)ccc1[N+](=O)[O-] 79062538 QCRGMCBZZZWDOD-UHFFFAOYSA-N 437.522 2.480 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 103911031 ZVKMTAKXNRSMST-JYISGYRJSA-N 448.435 2.035 5 40 IEBB Cc1c(C(=O)NCc2nnc(SCC(=O)Nc3nccs3)o2)cccc1[N+](=O)[O-] 9518649 ONILQSMESHCUNW-UHFFFAOYSA-N 434.459 2.404 5 40 IEBB CCCn1ccn(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1=S 12779274 DAQLLJLDKHBXAR-UHFFFAOYSA-N 425.536 2.301 5 40 IEBB COC(=O)c1cc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc([N+](=O)[O-])c1 36666301 UIMBOEDAUBAXOM-GOSISDBHSA-N 425.397 2.377 5 40 IEBB COc1cccc(-n2ccc3nc4ccn(CCCN5CCOCC5)c(=O)c4cc3c2=O)c1 38829200 INALPGIAFILBFA-UHFFFAOYSA-N 446.507 2.432 5 40 IEBB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 139089375 ADJDGDKDTMNLET-SMDDNHRTSA-N 426.433 2.121 5 40 IEBB CCOC(=O)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 225039222 LYSNDDKCYBFEOQ-UHFFFAOYSA-N 436.442 2.448 5 40 IEBB COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(CSc2ncccn2)cc1=O 10254924 DEZABSANJKADRA-UHFFFAOYSA-N 427.442 2.486 5 40 IEBB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc([N+](=O)[O-])o3)c2=O)=N[C@@H]1c1ccccc1 408730218 GDKSBKYVPCYOJF-HAZIXKIPSA-N 439.449 2.408 5 40 IEBB CCOC(=O)c1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1C 10442958 ZOWMGEWVNFHWKO-UHFFFAOYSA-N 435.458 2.485 5 40 IEBB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1cc([N+](=O)[O-])ccc1N1CCOCC1 12643303 GDJDKCUEILJPSK-UHFFFAOYSA-N 426.429 2.322 5 40 IEBB C[C@@H](OC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 14254801 WPYRTTJJYBLSBZ-TZMCWYRMSA-N 426.491 2.083 5 40 IEBB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1 58162430 YUARSZVCXABCIN-UHFFFAOYSA-N 428.474 2.124 5 40 IEBB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO 2096353 KFHUICCRGOQGNG-UGKGYDQZSA-N 434.452 2.143 5 40 IEBB biogenic C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCc1nnc(-c3ccc([N+](=O)[O-])cc3)o1)C2=O 9442581 MLFMUQGWTCHGQX-FKIZINRSSA-N 443.416 2.189 5 40 IEBB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1cccc([N+](=O)[O-])c1 139091333 WWJNXNDBUNBHKQ-SMDDNHRTSA-N 426.433 2.121 5 40 IEBB C[C@H](C(=O)NCCCN(C)c1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 220424560 OAUYZZTXDKGJDZ-MRXNPFEDSA-N 434.518 2.392 5 40 IEBB C[C@H](NC(=O)[C@H](C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260830821 IFCAPYOCGPRVBC-KBPBESRZSA-N 449.485 2.398 5 40 IEBB CCOc1ccc(CCNC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)cc1OCC 9635355 BOWRBGHYWIPWBE-UHFFFAOYSA-N 431.445 2.490 5 40 IEBB O=c1c2cnn(-c3ccc(F)cc3)c2ncn1C[C@H](O)COc1cccc([N+](=O)[O-])c1 25060373 IVXLHLABTPZNNC-INIZCTEOSA-N 425.376 2.069 5 40 IEBB Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1C 408636792 CIPAJFVQZQAZNQ-MRXNPFEDSA-N 439.424 2.131 5 40 IEBB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 409136558 VASQNFMBHQRINW-XJKSGUPXSA-N 446.533 2.440 5 40 IEBB CN(C)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)cc1[N+](=O)[O-] 11450196 VGNUHOZPWMDUQE-UHFFFAOYSA-N 438.531 2.305 5 40 IEBB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1 139082313 ZXPJCDXMNQHVFK-CYBMUJFWSA-N 443.412 2.147 5 40 IEBB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@H]([C@H]3C2=O)[C@@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]42)cc1 248378827 KSSREHMCEWBTJU-FNKUJANRSA-N 447.403 2.103 5 40 IEBB CC(C)[C@@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O 13496604 MUYAOMABERELRC-MCRSOVSTSA-N 428.441 2.376 5 40 IEBB aggregator Cc1ccc2nc3nc(NC[C@H]4CCCO4)c(C(=O)NC[C@H]4CCCO4)cc3c(=O)n2c1 19234383 TYJAQYYIAVZDEF-HZPDHXFCSA-N 437.500 2.051 5 40 IEBB COc1ccc([C@H](C)NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1OC 30756393 ZVFRANJKUWEIDU-ZDUSSCGKSA-N 437.474 2.255 5 40 IEBB Cn1c(=O)c2c(nc3n(Cc4ccc(F)cc4)c(-c4ccc([N+](=O)[O-])cc4)cn23)n(C)c1=O 9157948 ONQLCYIWFOKFQY-UHFFFAOYSA-N 448.414 2.449 5 40 IEBB Cc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1 12071827 TYBCPCMBWFYSGB-UHFFFAOYSA-N 432.440 2.288 5 40 IEBB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2cccc(F)c2)nn1-c1ccccc1[N+](=O)[O-] 12750799 SNZFYUOOEPIZOE-UHFFFAOYSA-N 439.403 2.299 5 40 IEBB O=C(COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 96662930 VXJBJMYLSTWANB-STQMWFEESA-N 437.836 2.295 5 40 IEBB Cc1ccc(C(=O)NCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1[N+](=O)[O-] 12601969 POJFCPCQEVPUBT-IBGZPJMESA-N 425.420 2.411 5 40 IEBB COC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 224846547 TUKSBWHDZORQHS-UHFFFAOYSA-N 442.833 2.388 5 40 IEBB COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 9698574 SQZJOOBTFITOLP-UHFFFAOYSA-N 433.486 2.321 5 40 IEBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Cl)cc1 13856676 XGDPMVLGIWFSLU-AWEZNQCLSA-N 445.815 2.168 5 40 IEBB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cccc([N+](=O)[O-])c1 224820062 KGRACFQQTVUYTF-UHFFFAOYSA-N 435.502 2.474 5 40 IEBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 248104962 LBMAHEZVNQZSEB-LVBDUCALSA-N 432.436 2.334 5 40 IEBB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)Nc1cccc([N+](=O)[O-])c1 408666927 HVSGCJIPQRNRFF-GFCCVEGCSA-N 428.357 2.038 5 40 IEBB COc1ccc(CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)cc1OC 1547211733 WNGLMOPEQALNRL-CVEARBPZSA-N 427.457 2.352 5 40 IEBB biogenic COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 13005596 GDQHJSNLHJGZKO-STQMWFEESA-N 431.401 2.115 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)c1ccccc1 17836255 BQZZHVMILDBJOU-XFWGSAIBSA-N 446.419 2.200 5 40 IEBB CCOCCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NC[C@@H]1CCCO1 19531024 FHOSXOVQPWXXSG-INIZCTEOSA-N 439.516 2.298 5 40 IEBB Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 32936321 QJTDJGKLCLPXLP-UHFFFAOYSA-N 446.441 2.317 5 40 IEBB Cc1c(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cccc1[N+](=O)[O-] 216885581 HLGSMYRSYGHGCT-UHFFFAOYSA-N 432.502 2.233 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(F)cc1)S(C)(=O)=O 224059304 GRCYXJDTJUVVRZ-UHFFFAOYSA-N 425.438 2.004 5 40 IEBB O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 1857626912 UETHPMGVZHBAFB-UHFFFAOYSA-N 430.372 2.167 5 40 IEBB O=C(Cc1csc(-c2ncccn2)n1)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 65590015 BNGVUHVWZIXXBI-UHFFFAOYSA-N 439.862 2.209 5 40 IEBB O=[N+]([O-])c1ccc(-c2nnc(O)c3c2[C@@H](c2ccccc2[N+](=O)[O-])n2nnnc2N3)cc1 10296226 KZTJALPDYAPRQA-MRXNPFEDSA-N 433.344 2.347 5 40 IEBB CCOc1ccc(CCNC(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1OCC 9634020 RPIMUQPCSGYNKK-UHFFFAOYSA-N 440.456 2.461 5 40 IEBB O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Br 11080944 VYIHTAOROZOYPW-UHFFFAOYSA-N 436.218 2.269 5 40 IEBB Cc1ccc2nc3nc(NC[C@@H]4CCCO4)c(C(=O)NC[C@H]4CCCO4)cc3c(=O)n2c1 19234382 TYJAQYYIAVZDEF-JKSUJKDBSA-N 437.500 2.051 5 40 IEBB COc1cc(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c([N+](=O)[O-])cc1OC 32814202 XZPCSRXGRUPIQF-UHFFFAOYSA-N 449.485 2.260 5 40 IEBB O=c1c2cc3c(=O)n(Cc4ccccc4)ccc3nc2ccn1CCCN1CCOCC1 40398750 KDIVEPBABMMJNG-UHFFFAOYSA-N 430.508 2.482 5 40 IEBB COc1cccc(C(=O)CN(C(=O)c2ccccc2[N+](=O)[O-])N2C(=O)CCCC2=O)c1 408680785 GPPPPQDEPBXYMJ-UHFFFAOYSA-N 425.397 2.383 5 40 IEBB C[C@@H](OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(N2CCOCC2)cc1 9612828 NQHIYZCFHNCVGY-OAHLLOKOSA-N 429.429 2.381 5 40 IEBB CCN(CC)S(=O)(=O)c1ccc(NCC(C)(C)N2CCN(C)CC2)c([N+](=O)[O-])c1 24831343 JYKRFAQUJIKKDW-UHFFFAOYSA-N 427.571 2.063 5 40 IEBB O=C(NCCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc([N+](=O)[O-])cc1 32808822 PTEZOWFZYDAING-UHFFFAOYSA-N 437.456 2.221 5 40 IEBB Cc1c(C(=O)NCc2ccc(-n3ccnc3C)c(F)c2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] 78821861 GMTKJMNREZZMJV-UHFFFAOYSA-N 447.448 2.114 5 40 IEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCC(=O)Nc2ccc([N+](=O)[O-])cc2)c1 408664419 QSAZJOJAPLGSCW-UHFFFAOYSA-N 446.372 2.412 5 40 IEBB Cc1cccc(C(=O)OCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c1[N+](=O)[O-] 9022479 RWCCZMSMDUHASH-MRXNPFEDSA-N 438.502 2.408 5 40 IEBB COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1c(C(=O)O)cc(OC)c(OC)c1OC 13032834 CAPFUWMDVDWPPU-UHFFFAOYSA-N 442.402 2.128 5 40 IEBB Cc1c(N2C(=O)[C@@H]3[C@H](C(C)C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cccc1[N+](=O)[O-] 16012929 YTWCDEDRBPYGEA-KGYLXKDPSA-N 434.452 2.484 5 40 IEBB CN1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 17094434 MTJYXNRRUITVPA-UHFFFAOYSA-N 425.489 2.436 5 40 IEBB O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 17097447 DFQJNAAIKBNSSE-UHFFFAOYSA-N 431.430 2.466 5 40 IEBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@@H](N3CCOCC3)[C@@H]2N2CCOCC2)cc1 19327842 CFSHTQUPKCXCQD-XZOQPEGZSA-N 437.500 2.178 5 40 IEBB O=C1COc2cc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])nc4)CC3)c(Cl)cc2N1 48366693 JNZCJLAHLYXGNC-UHFFFAOYSA-N 432.824 2.328 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3N=CC=C[C@@H]3[C@@H]2C1=O 253486969 BQZZHVMILDBJOU-TTYHFUOFSA-N 446.419 2.200 5 40 IEBB O=C(Cn1c(=O)c2sccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)N1CCCCC1 8769274 MLFYICGBDMKHPC-UHFFFAOYSA-N 428.470 2.194 5 40 IEBB CCN1CCN(Cc2ccc(CNc3ccc(S(=O)(=O)NC)cc3[N+](=O)[O-])cc2)CC1 32932655 DYSOWUAHHYXKBK-UHFFFAOYSA-N 447.561 2.253 5 40 IEBB C[C@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccccc2[N+](=O)[O-])C1 139071016 XTPAEPOLLHLUQB-FRRDWIJNSA-N 440.460 2.225 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)N3CCC[C@@H]3[C@@H]2C1=O 34847912 VHKHFMYNLHHQFA-NMLACTOBSA-N 435.436 2.439 5 40 IEBB COc1ccccc1CN(C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 44848870 LXAAWGHXUGJGJA-UHFFFAOYSA-N 437.474 2.037 5 40 IEBB C[C@H](NC(=O)C(=O)NCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1 59488277 UYIQIUOBUIDBEF-INIZCTEOSA-N 438.484 2.441 5 40 IEBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=N[C@@H]1c1ccco1 408730443 GIHRZECEMQADSL-MUMAZLPKSA-N 439.449 2.408 5 40 IEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)C1CC1 103628933 HLDIXVCCTJBBMT-QQTULTPQSA-N 432.436 2.305 5 40 IEBB COc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC[C@@H](Cc1ccc(Cl)cc1)C(=O)O 547877298 UGWAIICWQFNGQH-GFCCVEGCSA-N 428.850 2.479 5 40 IEBB 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426.385 2.143 5 40 IEBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)CC1=O 408658111 UVZUEZVUIVUKJP-CYBMUJFWSA-N 443.368 2.291 5 40 IEBB Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCC[C@H](C)C1 8755339 LJFJXOBANBWHJD-LBPRGKRZSA-N 442.519 2.066 5 40 IEBB COc1cc(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1OC 9883270 PHTQAWRDLWXREI-UHFFFAOYSA-N 449.391 2.005 5 40 IEBB COc1ccc(CCNC(=O)Cn2nc(-c3cccc([N+](=O)[O-])c3)ccc2=O)cc1OC 10220820 HEFNAFCPFBMQCH-UHFFFAOYSA-N 438.440 2.195 5 40 IEBB O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052362 MQXIBZPFRHXWAB-UHFFFAOYSA-N 444.513 2.342 5 40 IEBB Cc1ccc(C(=O)NCC(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cc1[N+](=O)[O-] 22304565 ABLHVGIZOMRTKS-OKILXGFUSA-N 447.517 2.337 5 40 IEBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2)cc1[N+](=O)[O-] 408666956 IEGBIIIYPNQTDF-CYBMUJFWSA-N 442.384 2.346 5 40 IEBB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cc(Cl)ccc1[N+](=O)[O-] 9562690 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435.465 2.487 5 40 IEBB Cc1c(N(CC(=O)N2CCN(c3ccccc3)CC2)S(C)(=O)=O)cccc1[N+](=O)[O-] 220025716 TWCYTIRJPKDPIT-UHFFFAOYSA-N 432.502 2.018 5 40 IEBB COc1cc(NC(=O)CN2C(=O)N[C@]3(CCc4ccccc4C3)C2=O)c(C)cc1[N+](=O)[O-] 12661082 FWNFQWPUPBNFPH-QFIPXVFZSA-N 438.440 2.330 5 40 IEBB CCNC(=O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1 58416474 GFZROIHCVBNSBF-UHFFFAOYSA-N 431.230 2.188 5 40 IEBB O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1c3ccccc3C=CN1[C@H]2C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 247306427 GUDLRFKUINIPKG-BRSBDYLESA-N 438.827 2.485 5 40 IEBB Cc1nonc1OCC(C)(COc1nonc1C)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8442578 RWHOSZHJYNWBOD-UHFFFAOYSA-N 435.353 2.214 5 40 IEBB O=C(NCCCN1CCCC1=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 12536112 IHAKYPPBDZGBKT-UHFFFAOYSA-N 446.485 2.138 5 40 IEBB Cc1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C)N2CCOCC2)cc1 23107034 KDALKDHXDTVNBF-FQEVSTJZSA-N 426.473 2.340 5 40 IEBB Cc1cc(C(=O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)c(C)n1Cc1ccc(F)cc1 40050078 JZOCUPWOJYVFOW-UHFFFAOYSA-N 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COc1ccc(-c2nnc(O)c3c2[C@H](c2ccccc2[N+](=O)[O-])n2nnnc2N3)cc1OC 10297166 VZFBGNBEXXKIEV-SFHVURJKSA-N 448.399 2.456 5 40 IEBB Cc1ccc(C(=O)OCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1[N+](=O)[O-] 16658918 PXZNSFLUUUBWLQ-UHFFFAOYSA-N 426.429 2.436 5 40 IEBB O=C(CCNS(=O)(=O)c1ccccc1)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 21606629 CDTPZNOYAXEQIA-UHFFFAOYSA-N 432.414 2.057 5 40 IEBB C[C@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1nc(C(C)(C)C)no1 32754360 HHLJAEYCNGMIAY-LBPRGKRZSA-N 440.478 2.436 5 40 IEBB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(F)cc1[N+](=O)[O-] 9139664 FFAXJIPTYQVRRQ-UHFFFAOYSA-N 437.449 2.326 5 40 IEBB CN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1[N+](=O)[O-] 9924057 BSKJPUFXTSOTJH-UHFFFAOYSA-N 426.429 2.349 5 40 IEBB COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1[N+](=O)[O-] 14242858 IESXOVUFDYLBCP-UHFFFAOYSA-N 425.488 2.120 5 40 IEBB COCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2C1=O 9701201 VCPQKAVAYMTXMC-UHFFFAOYSA-N 441.396 2.023 5 40 IEBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2C=CC=NN12 103524219 VJMJZTNTJYQAQD-MKXGPGLRSA-N 434.383 2.331 5 40 IEBB Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1 9397481 NGKBXBXEMOQMNQ-NRFANRHFSA-N 439.428 2.327 5 40 IEBB COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C 20244811 MBARNWKQEHLXSG-UHFFFAOYSA-N 436.490 2.472 5 40 IEBB CNS(=O)(=O)c1ccc(C(=O)OCc2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])cc1 25056762 UILISPXCRVCVPP-UHFFFAOYSA-N 446.384 2.470 5 40 IEBB CN1CCN(S(=O)(=O)c2ccc(N(C)CCOc3ccccc3)c([N+](=O)[O-])c2)CC1 36329702 ISTZDJOMPIDANV-UHFFFAOYSA-N 434.518 2.046 5 40 IEBB C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 220407673 JHDZUEWXHHKIGO-KRWDZBQOSA-N 446.529 2.094 5 40 IEBB Cc1ccc(CN2C(=N)N(N)C(C)(C)N2c2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])cc1 9086647 UTGISJRFJLGHSJ-UHFFFAOYSA-N 434.478 2.234 5 40 IEBB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 9414602 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COc1ccc(-c2noc(CNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1OC 223581963 ZBWZBUVWRZWJKD-UHFFFAOYSA-N 434.430 2.449 5 40 IEBB O=C1[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 9356825 BCCDAKKSTLWCDS-VDNWNZSNSA-N 436.399 2.165 5 40 IEBB Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21 12596963 FTSCAHKEJUENMD-UHFFFAOYSA-N 428.470 2.233 5 40 IEBB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 103491850 NFYMSMHEPRLKFT-VNHYZAJKSA-N 431.445 2.065 5 40 IEBB O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 68763298 DMYHIVZYFPWRKW-UHFFFAOYSA-N 439.877 2.450 5 40 IEBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)NC(=O)[C@H]2[C@H]2c3ccccc3C=CN12 247306433 GUDLRFKUINIPKG-TVFCKZIOSA-N 438.827 2.485 5 40 IEBB C[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222674475 ANDUHDZSNMSCTJ-CYBMUJFWSA-N 435.458 2.009 5 40 IEBB O=C(CSc1nc2c(c(=O)n1-c1ccc([N+](=O)[O-])cc1)SCC2)NC[C@@H]1CCCO1 2720078 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O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)NCC1(N2CCOCC2)CCCCC1 12888405 RMXBIHFQWCZDLQ-RMKNXTFCSA-N 431.489 2.303 5 40 IEBB C[C@@H]1C[C@@H](C)CN(c2nc(=O)c3c([nH]2)NC(=O)C[C@H]3C(=O)Nc2ccccc2[N+](=O)[O-])C1 139071243 XTPAEPOLLHLUQB-JHJVBQTASA-N 440.460 2.225 5 40 IEBB COc1ccc(/C=C2\N=C(S)N(C[C@H]3CCCO3)C2=O)cc1Cn1ccc([N+](=O)[O-])n1 2792521 ZQSZUYFAAIEOIN-CCAPLTMGSA-N 443.485 2.496 5 40 IEBB COC(=O)[C@H]1Sc2nc(O)sc2[C@H](c2cc([N+](=O)[O-])ccc2O)[C@@H]1C(=O)OC 16712672 KEVXQYVXTVVSMH-SCVCMEIPSA-N 426.428 2.031 5 40 IEBB COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(Cc2ccc(F)cc2)n1N 23883390 JINYGQDGUXLKMI-UHFFFAOYSA-N 432.437 2.369 5 40 IEBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC[C@H]1CN2CCC[C@@H]2CO1 58434887 ZGTUNOKDHKFLPU-SJORKVTESA-N 438.550 2.435 5 40 IEBB CC(C)[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101145917 MUYAOMABERELRC-BHHKEHIISA-N 428.441 2.376 5 40 IEBB COc1ccccc1CCCNC(=O)CN(c1cccc([N+](=O)[O-])c1C)S(C)(=O)=O 220033239 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CCTMCJRZQGSASO-UHFFFAOYSA-N 437.518 2.454 5 40 IEBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N[C@@H]1c1ccco1 408731195 LDPNCCHDFJEVDD-MUMAZLPKSA-N 439.449 2.408 5 40 IEBB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1 3442633 PIIPAQRAUNFKQY-UHFFFAOYSA-N 429.429 2.420 5 40 IEBB Cc1c(Cl)cccc1NC(=O)CNC(=O)CNc1cc([N+](=O)[O-])ccc1NCCO 15322755 QISFDKKSJZDZFI-UHFFFAOYSA-N 435.868 2.128 5 40 IEBB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc([N+](=O)[O-])c1 223736103 ZKWQCECWBLCZHW-UHFFFAOYSA-N 447.513 2.225 5 40 IEBB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)c1 408636692 SXVBXVLLUKZDDL-UHFFFAOYSA-N 443.865 2.190 5 40 IEBB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)c1 408649516 LBVOJVKXCLHGIJ-AWEZNQCLSA-N 428.397 2.391 5 40 IEBB COc1cc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc([N+](=O)[O-])c1O 409202354 RWQMJLFYBRQAHU-AUWJEWJLSA-N 433.398 2.255 5 40 IEBB O=C(COC(=O)c1cccnc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 3296399 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40 IEBB C[C@H](C(=O)O[C@H](C(=O)NC1CC1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 24829084 XGIBTMSAJAHGRF-XIKOKIGWSA-N 437.408 2.142 5 40 IEBB Cc1nn(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)c(C)c1[N+](=O)[O-] 9633392 WOGFAXFJWQPHLH-DHDCSXOGSA-N 447.448 2.400 5 40 IEBB Cc1c(NC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 9993623 BEUWSVRQLVJBRF-UHFFFAOYSA-N 443.847 2.415 5 40 IEBB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)[C@H]1C[C@@H]1[N+](=O)[O-] 32932145 CNPHIWWEWJXFDM-WMZOPIPTSA-N 447.469 2.104 5 40 IEBB O=[N+]([O-])c1ccc(NC[C@@H]([C@@H]2CCOC2)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 58130398 TVRJIGSRRLHNRW-APWZRJJASA-N 438.550 2.292 5 40 IEBB CC[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222517500 NBIQMIAACKVTKB-FQEVSTJZSA-N 446.529 2.488 5 40 IEBB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@H]3C2=O)cc1 248378828 KSSREHMCEWBTJU-GQKKKTSTSA-N 447.403 2.103 5 40 IEBB COc1ccc(S(=O)(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1[N+](=O)[O-] 15357398 HKHBJHVQWHGUFW-UHFFFAOYSA-N 435.506 2.336 5 40 IEBB CN(Cc1c(F)cccc1Cl)C(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 24926835 NUQZXHNMDACQOU-UHFFFAOYSA-N 431.829 2.072 5 40 IEBB C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 245237005 ASKYHWKPJJZKRI-YJBOKZPZSA-N 435.502 2.397 5 40 IEBB CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C2 36007647 OSVXMRPHCRYSSM-GQWAEJPESA-N 438.502 2.486 5 40 IEBB COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12 1312024 MESZIFLUINCVJA-ZRNYENFQSA-N 449.419 2.292 5 40 IEBB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc([N+](=O)[O-])c1 408662657 PEBZFZANUQHNPD-LBPRGKRZSA-N 428.357 2.038 5 40 IEBB CC[C@H](C(=O)Nc1nnc(SC)s1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225738472 RPVUFRLVGWRPHP-LLVKDONJSA-N 431.521 2.352 5 40 IEBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2C=CC=NN21 253487130 FPMAOYXQQZULIS-OKYOBFRVSA-N 434.383 2.331 5 40 IEBB CCN(CC)S(=O)(=O)c1ccc(N2CCCN(c3cccnn3)CC2)c([N+](=O)[O-])c1 84773628 AOEDUOIBZBSVSI-UHFFFAOYSA-N 434.522 2.132 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 224996583 CJPAXPCGRQYUCZ-UHFFFAOYSA-N 448.501 2.145 5 40 IEBB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225010397 SZLFMYXFEOJCEE-OAHLLOKOSA-N 448.501 2.225 5 40 IEBB O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ncc(Cl)cc1Cl 2659726 ZVXBGDVDMINETP-UHFFFAOYSA-N 427.200 2.208 5 40 IEBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@]32c2cccnc2)C1=O 9060916 SLBSSYXBDLGXSS-HSZRJFAPSA-N 449.467 2.469 5 40 IEBB Cc1ccc(CN(C)C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1 12931754 SEOCLEXIRQVDAL-UHFFFAOYSA-N 431.470 2.296 5 40 IEBB COC[C@H](C)NS(=O)(=O)c1ccc(NCC[C@@H]2C(=O)Nc3ccccc32)c([N+](=O)[O-])c1 23258335 GUSJOSHTRREEDO-BBRMVZONSA-N 448.501 2.446 5 40 IEBB COc1ccc(CN2CCN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 24307943 BCERFOJPUUWVRS-UHFFFAOYSA-N 426.473 2.068 5 40 IEBB O=C(NCCCn1cccn1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 30167950 ITZOPNJBCWUPNV-UHFFFAOYSA-N 429.458 2.412 5 40 IEBB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(C)(C)C(N)=O)CC2)c([N+](=O)[O-])c1 72308870 ZSDYBSSRSJFURP-FQEVSTJZSA-N 439.516 2.465 5 40 IEBB CC(C)[C@H]1NC(=O)N(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O 49574837 KPNLBRYEZDRYFC-OAHLLOKOSA-N 429.399 2.270 5 40 IEBB Cc1ccc(N2C(=O)[C@@H]3[C@@H](C(C)C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 101994133 PZOZGFSRURKQCY-PABYOWBDSA-N 434.452 2.484 5 40 IEBB CCOC(=O)c1ccccc1N(CC(=O)OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225076033 OVLNKTRFMKIRBQ-UHFFFAOYSA-N 436.442 2.448 5 40 IEBB O=C1c2ccccc2C(=O)N1COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 9463357 OGMWYFNRNHTATO-UHFFFAOYSA-N 431.426 2.012 5 40 IEBB COc1ccc(-c2nnc(O)c3c2[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N3)cc1OC 10297148 HPCBQULGPFFNPK-GOSISDBHSA-N 448.399 2.456 5 40 IEBB Cc1ccc(CN(C)C(=O)C2CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC2)cc1 23602288 YLXUIPTVODVAHT-UHFFFAOYSA-N 446.529 2.426 5 40 IEBB CN1CCN(S(=O)(=O)c2ccc(N[C@H]3CCc4c(O)cccc43)c([N+](=O)[O-])c2)CC1 72307624 VNDRFQMCRNHYIM-KRWDZBQOSA-N 432.502 2.336 5 40 IEBB O=C(NCCCO)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 8934177 PEMACRVMUAAAJX-JLHYYAGUSA-N 438.234 2.220 5 40 IEBB C[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)Nc1ccc2c(c1)OCCO2 9124988 ZFZDNPZBASGTGM-NSHDSACASA-N 430.369 2.321 5 40 IEBB Cn1c(=O)c2c(SCc3cccnc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 9382549 YDYCINSNGQQCLG-UHFFFAOYSA-N 436.453 2.290 5 40 IEBB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 222865778 HAPLGTYXNWFNQP-AWEZNQCLSA-N 431.445 2.154 5 40 IEBB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[nH]c(=O)c21 223055722 ATGVEJUTAHBFJN-RISCZKNCSA-N 440.460 2.287 5 40 IEBB O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 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436.442 2.367 5 40 IEBB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2[nH]nc(OC)c2[N+](=O)[O-])cc1 8450379 STKBCMJBLWWPGL-UHFFFAOYSA-N 447.429 2.388 5 40 IEBB COCC(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1 16976861 SIEBEYXYKXRIOF-UHFFFAOYSA-N 431.426 2.474 5 40 IEBB Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(Cc4ccccc4)c3nc12 100929663 JHYILZRFRZCPNN-SFHVURJKSA-N 443.507 2.394 5 40 IEBB O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)CCCC1=O)c1ccc([N+](=O)[O-])cc1 408684525 NRFNXGCGQABJFY-UHFFFAOYSA-N 440.368 2.282 5 40 IEBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@@H]2C=CC=NN21 18066826 VJMJZTNTJYQAQD-CADBVGFASA-N 434.383 2.331 5 40 IEBB CCOC(=O)[C@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101342925 MPUOWZKNKMABMX-MTQWCTHYSA-N 448.435 2.345 5 40 IEBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN12 9334852 FPMAOYXQQZULIS-YRXWBPOGSA-N 434.383 2.331 5 40 IEBB 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2.099 5 40 IEBB CCOC(=O)C1=NN(C(=O)c2cccc([N+](=O)[O-])c2)[C@](O)(c2cccc([N+](=O)[O-])c2)C1 16682592 KZNKLUXALORRAT-LJQANCHMSA-N 428.357 2.113 5 40 IEBB COc1ccccc1[C@H](C)NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223102528 KRFKZKDYLCIESK-ZDUSSCGKSA-N 437.474 2.255 5 40 IEBB COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/NC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409100672 WCMZTTFLANHAPM-OVCLIPMQSA-N 440.412 2.452 5 40 IEBB CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] 113888580 MLVZUNMXBGNJNO-UHFFFAOYSA-N 439.402 2.270 5 40 IEBB CC(C)[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 4008906 IPJWKCLBWAIBPY-SOXQQHAUSA-N 428.441 2.376 5 40 IEBB O=[N+]([O-])c1ccc(NC[C@@H]([C@H]2CCOC2)N2CCCC2)c(S(=O)(=O)N2CCCC2)c1 58130414 TVRJIGSRRLHNRW-LPHOPBHVSA-N 438.550 2.292 5 40 IEBB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 139089259 ADJDGDKDTMNLET-BXUZGUMPSA-N 426.433 2.121 5 40 IEBB Cc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-] 224276778 FKACRZMHZLNEEC-UHFFFAOYSA-N 433.486 2.497 5 40 IEBB Cc1c(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cccc1[N+](=O)[O-] 408704605 QJYJENGBUXAGHT-CYBMUJFWSA-N 435.458 2.468 5 40 IEBB COCCN(CCOC)S(=O)(=O)c1cc2c(=O)nc3cc(C)ccn3c2cc1Cl 12463180 YEMMMEJMZNIOEU-UHFFFAOYSA-N 439.921 2.093 5 40 IEBB N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1 100426213 MJJTTXVZXGEYOV-KRWDZBQOSA-N 447.470 2.377 5 40 IEBB aggregator COc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)n2N)cc1 9715899 ZWWNDHDOPHFIQH-UHFFFAOYSA-N 430.446 2.315 5 40 IEBB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n12 105294464 UDCZDOCSGKWSCD-WNIXGSPOSA-N 435.461 2.183 5 40 IEBB O=[N+]([O-])c1ccc(CNCCN(Cc2ccc([N+](=O)[O-])cc2)[C@@H]2CCS(=O)(=O)C2)cc1 575421229 NTXKPJAADPOGLJ-HXUWFJFHSA-N 448.501 2.282 5 40 IEBB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)COc3ccccc3[N+](=O)[O-])CC2)cc1 11000633 BEYJRZFLEZNOQO-UHFFFAOYSA-N 433.486 2.205 5 40 IEBB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc12 49947109 ZJXNAJBJUSUUQH-HXUWFJFHSA-N 439.453 2.297 5 40 IEBB COC(=O)c1ccc([C@H](C)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)o1 25943359 DXRYRNZDFWZKBU-AWEZNQCLSA-N 437.474 2.350 5 40 IEBB O=C1Nc2ccccc2C(O)=N[C@H]1CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 32091124 MQZGXDXIOJHCEN-IBGZPJMESA-N 437.456 2.349 5 40 IEBB CCOCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3cccc(C)c3nc21 100097720 DPWSDECVRKCJHC-UHFFFAOYSA-N 446.511 2.189 5 40 IEBB COC(=O)CN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225011972 SJWONPPHQWRSOS-UHFFFAOYSA-N 442.833 2.403 5 40 IEBB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408649490 KZEINGNOZZVHIY-CQSZACIVSA-N 428.397 2.391 5 40 IEBB CSCC[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccco1)C(=O)O 2949218 UJRCCEGZLHCXHO-ADVGAGMGSA-N 433.442 2.281 5 40 IEBB O=C(CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)Nc1ccc(-n2cncn2)cc1 60362336 CPEXIPHJXLELLI-UHFFFAOYSA-N 445.233 2.307 5 40 IEBB COc1ccc([N+](=O)[O-])cc1/C=C1/NC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409247640 DZZULTKLKVVETC-XNTDXEJSSA-N 426.385 2.143 5 40 IEBB C/C(Cl)=C/Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C 10386038 RLTKLDZZPXDTCV-YFHOEESVSA-N 449.876 2.449 5 40 IEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)c1 138899511 AMKZIXCRWMAKNE-CQSZACIVSA-N 427.413 2.447 5 40 IEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)c1 139116883 DIOHKPXVWTUPGU-AWEZNQCLSA-N 427.413 2.447 5 40 IEBB CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12635423 KXFDSHPQHMSSNM-UHFFFAOYSA-N 436.465 2.312 5 40 IEBB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 408664631 RWDIADPXSSMQJF-UHFFFAOYSA-N 428.401 2.454 5 40 IEBB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCO 2096351 KFHUICCRGOQGNG-SIKLNZKXSA-N 434.452 2.143 5 40 IEBB biogenic COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c1 9632221 GAGFMTDSQBQDIX-UHFFFAOYSA-N 435.458 2.405 5 40 IEBB CC(C)CN(C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])[C@H]1CCS(=O)(=O)C1 21613211 JHSSXUYOVOIZHW-ZDUSSCGKSA-N 432.882 2.077 5 40 IEBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)N[C@H](C)c2ccccc2)CC1=O 408666336 HKXAQQNGUUTFHD-GDBMZVCRSA-N 441.440 2.377 5 40 IEBB COc1cc(-c2nc3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc(OC)c1OC 1899630 HUPNLUHOBRXRBK-PXNMLYILSA-N 440.437 2.300 5 40 IEBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Cl)cc1 13856677 XGDPMVLGIWFSLU-CQSZACIVSA-N 445.815 2.168 5 40 IEBB CC[C@H](C)[C@H](NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)O 2117101 SKBIEKVODOEATC-ZSEKCTLFSA-N 440.452 2.057 5 40 IEBB biogenic COc1cc(-c2nnc3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n23)cc(OC)c1OC 9189099 RRZSTGSOKULVAV-LZYBPNLTSA-N 440.437 2.300 5 40 IEBB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@H]45)[C@@H]3C2=O)cc1 103527082 KSSREHMCEWBTJU-BZFRNLKRSA-N 447.403 2.103 5 40 IEBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 104024834 LBRNRVVTGCJPNW-YQYRJILISA-N 448.435 2.035 5 40 IEBB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 9955201 BIWXZSGJWGWGLG-ZDUSSCGKSA-N 435.458 2.338 5 40 IEBB O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 34696946 CETMGPRZEBELMR-UHFFFAOYSA-N 441.444 2.302 5 40 IEBB COCc1n[nH]c(-n2ccc3nc4ccn(Cc5ccccc5F)c(=O)c4cc3c2=O)n1 40399010 IHYLSIOUMOVEMX-UHFFFAOYSA-N 432.415 2.153 5 40 IEBB CC1(C)N(N)C(=N)N(Cc2ccccc2F)N1c1ccc(S(=O)(=O)O)cc1[N+](=O)[O-] 9086646 JUHNYQQWLIJWLP-UHFFFAOYSA-N 438.441 2.064 5 40 IEBB CC[C@H](C(=O)Nc1ccccc1C(N)=O)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222540113 BVNNDPBYLCPGRN-MRXNPFEDSA-N 434.474 2.185 5 40 IEBB C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)nn1 10221057 GSZACQDOKBXMDL-INIZCTEOSA-N 446.533 2.275 5 40 IEBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O 110102837 HZLYBHPGFUXEFV-SDQBBNPISA-N 431.357 2.172 5 40 IEBB O=[N+]([O-])c1ccc(-c2nnc(O)c3c2[C@@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N3)cc1 10296212 DVNRUDWPPIMDIU-MRXNPFEDSA-N 433.344 2.347 5 40 IEBB COC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 16189680 BQXUNUSPFYOZST-HOCLYGCPSA-N 428.788 2.155 5 40 IEBB O=[N+]([O-])c1cc2c(cc1S(=O)(=O)N(C[C@H](O)c1ccc(F)cc1)C1CC1)OCCO2 95461948 SLTBDBMJCZHZAP-INIZCTEOSA-N 438.433 2.392 5 40 IEBB Cc1ccc(C)c(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1 224032949 PYSXJPIERKCQSO-UHFFFAOYSA-N 435.502 2.481 5 40 IEBB COC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc3c(cc21)OCCO3 101035389 ZGIBKIBQYNGJJE-VXPUYCOJSA-N 429.410 2.296 5 40 IEBB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3[C@H]3C=CC=NN23)cc1 253487971 UREIMRHCAAQQFO-WCIQWLHISA-N 446.419 2.200 5 40 IEBB Cc1ccc(C(=O)Nc2cc3c(cc2N2CCN(C)CC2)n(C)c(=O)n3C)cc1[N+](=O)[O-] 408526436 BIJRDRZMSSPGHZ-UHFFFAOYSA-N 438.488 2.098 5 40 IEBB O=C(NCCCn1ccnc1)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 6446872 ARTGYXOSNMJCJL-HXUWFJFHSA-N 447.451 2.205 5 40 IEBB CN1CCN(c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)[C@@H](c2ccccc2)C1 13148597 FCDLFFWXCLOKND-HXUWFJFHSA-N 446.529 2.109 5 40 IEBB CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341939 CZBXMYKEISEAOU-INIZCTEOSA-N 430.490 2.221 5 40 IEBB Cc1ccc(Cn2ccs/c2=N/C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1 13984901 AMZAZNRAOSPECU-QZQOTICOSA-N 443.485 2.299 5 40 IEBB O=[N+]([O-])c1cccc(OC[C@@H](O)Cn2c(C[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)c1 12535316 XCTNYSASHRLSJR-RDJZCZTQSA-N 445.497 2.362 5 40 IEBB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1 20752434 BGTDOLBFDZGKAN-UHFFFAOYSA-N 435.458 2.421 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O 23227804 SANQXGXHKAPWPD-UHFFFAOYSA-N 446.529 2.014 5 40 IEBB CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O 409212722 PXTYVLGQWQWOTK-OVCLIPMQSA-N 444.375 2.370 5 40 IEBB CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCS(=O)(=O)C1 11028957 XXMAWAVFVOHNSD-CYBMUJFWSA-N 432.882 2.077 5 40 IEBB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 216447266 IEORDZRXCWYWTD-UHFFFAOYSA-N 441.487 2.189 5 40 IEBB O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2ncccc21 508824895 CINJSIMNBUOCID-HNNXBMFYSA-N 430.486 2.370 5 40 IEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)[C@H](C)Oc1ccccc1 31937285 JXFORTZUUQWKPL-UZGAPFOWSA-N 446.463 2.258 5 40 IEBB C[C@@H](Oc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1nc(C(C)(C)C)no1 32754359 HHLJAEYCNGMIAY-GFCCVEGCSA-N 440.478 2.436 5 40 IEBB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@@H]([C@@H]5C(c6cccc([N+](=O)[O-])c6)=NO[C@@H]54)[C@@H]3C2=O)cc1 248378829 KSSREHMCEWBTJU-IPTGWOMKSA-N 447.403 2.103 5 40 IEBB Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)no1 6088851 XMPJWFBCGCXRKF-UHFFFAOYSA-N 438.443 2.493 5 40 IEBB C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12886075 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XYMXWQSMQZQCOZ-FQEVSTJZSA-N 435.484 2.472 5 40 IEBB COc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 12824189 PJLPRCMMOAVTEZ-UHFFFAOYSA-N 428.445 2.151 5 40 IEBB Cc1cc([N+](=O)[O-])nn1CCCNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl 36614999 SPLRZAZKLXEPDZ-UHFFFAOYSA-N 437.261 2.473 5 40 IEBB Cn1c(=O)c2c(SCc3cccnc3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O 9517612 NWVZKVIXRHWAPA-UHFFFAOYSA-N 436.453 2.290 5 40 IEBB N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 13537014 NTFJOKMRVLGBSN-SFHVURJKSA-N 443.460 2.196 5 40 IEBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCCN1CCCC1 13670143 GLTSGIZGLKBPOD-UHFFFAOYSA-N 446.529 2.392 5 40 IEBB CCOC(=O)c1c(C)oc2ncn(Cc3nc(-c4cccc([N+](=O)[O-])c4)no3)c(=O)c12 31847221 SMUXNJSUSFDUST-UHFFFAOYSA-N 425.357 2.481 5 40 IEBB O=C(NCCC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc(F)cc1F 95377517 HAUVGHVXCSZWOQ-UHFFFAOYSA-N 432.427 2.337 5 40 IEBB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1 3355804 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O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC[C@@H]1CN2CCC[C@@H]2CO1 58434885 ZGTUNOKDHKFLPU-IAGOWNOFSA-N 438.550 2.435 5 40 IEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)Cc1cc(OC)c(OC)c(OC)c1 8691204 RNQONAGAKMNNAK-UHFFFAOYSA-N 434.401 2.354 5 40 IEBB CNS(=O)(=O)c1cccc(C(=O)OCc2cc(OC)c(OC(F)F)cc2[N+](=O)[O-])c1 12720894 USHPTPMYSQPVJM-UHFFFAOYSA-N 446.384 2.470 5 40 IEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N[C@H](C)c1ccc(F)cc1)S(C)(=O)=O 30863401 XGKCNBJIDAAFPH-GFCCVEGCSA-N 425.438 2.386 5 40 IEBB O=C(NCCNc1ccc([N+](=O)[O-])cc1)[C@H]1CCCCN1S(=O)(=O)c1ccccc1 32845458 CKFPBCUKYKAOIL-LJQANCHMSA-N 432.502 2.366 5 40 IEBB CCN(CC)c1cc2c(cc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])n(C)c(=O)n2C 408535655 ZIXPAXFTFOTUNF-UHFFFAOYSA-N 433.490 2.432 5 40 IEBB CC(=O)Nc1cccc2c1ccn2CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 604404848 TUPPMRNHKHWJSQ-CVEARBPZSA-N 449.467 2.316 5 40 IEBB biogenic C[C@@H](NC(=O)COc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)CCCC2 24929104 ZYZVNOQZFIFAIT-CYBMUJFWSA-N 433.486 2.377 5 40 IEBB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1 59294275 GLUYKUHXCNIGEI-UHFFFAOYSA-N 428.445 2.394 5 40 IEBB O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N1CCN(C/C=C/c2ccccc2)CC1 25778363 XINWASDFTSZYIG-VMPITWQZSA-N 448.479 2.439 5 40 IEBB CCOC(=O)c1ccc(C)c(N(CC(=O)OC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 225013728 RRBWLBMDEXXBRZ-UHFFFAOYSA-N 436.442 2.448 5 40 IEBB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccccc2[N+](=O)[O-])cc1 16320865 NCROFBLKKHPUHY-UHFFFAOYSA-N 447.498 2.320 5 40 IEBB O=C(c1ccccc1)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c([N+](=O)[O-])c1 17283002 MELXHFSJYBDVMN-GOSISDBHSA-N 429.498 2.135 5 40 IEBB COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-] 8685468 NAHYGBXZUIXPEZ-UHFFFAOYSA-N 435.820 2.477 5 40 IEBB aggregator CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 36726180 XYMXWQSMQZQCOZ-HXUWFJFHSA-N 435.484 2.472 5 40 IEBB O=C(Cn1nnc(-c2cccc(F)c2)n1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 19064491 MKFCAFKVBOOFKB-UHFFFAOYSA-N 445.842 2.390 5 40 IEBB CCOC(=O)COc1ccc(Br)cc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1 9295535 NFCZKBZISYAGPP-ZZXKWVIFSA-N 440.206 2.259 5 40 IEBB CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@H]1CCCN12 103507546 HHQCQRRWVWWAQL-FDGPYGQJSA-N 446.463 2.440 5 40 IEBB COc1ccc([C@@H](CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCO3)N2CCOCC2)cc1 29901162 DHPMDSJSFZTRIZ-GOSISDBHSA-N 429.429 2.135 5 40 IEBB COc1cc(NS(=O)(=O)c2ccc(Nc3ncc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ncn1 6088743 OTJMARXYIHWIGP-UHFFFAOYSA-N 447.389 2.241 5 40 IEBB CCOC(=O)C1=C(COc2cccnc2[N+](=O)[O-])NC(=O)N[C@H]1c1ccc(OC)cc1 18532897 GIYUQMSRGNWSPC-KRWDZBQOSA-N 428.401 2.249 5 40 IEBB COc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(N)n2)cc1S(=O)(=O)N1CCCCC1 96003936 XTHBLTJLHNEPPQ-UHFFFAOYSA-N 435.462 2.008 5 40 IEBB CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222523451 GNAAWKXOGARFAU-MRXNPFEDSA-N 435.458 2.185 5 40 IEBB Cn1c(=O)n(C)c2cc(N3CCCC3)c(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc21 408527879 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O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 17096824 CAEPJGVROSETSE-UHFFFAOYSA-N 430.442 2.256 5 40 IEBB COc1ccc(NS(=O)(=O)c2ccc(N3CCC(C(N)=O)CC3)c([N+](=O)[O-])c2)cc1 9562889 GDAKEBXLKYOMJP-UHFFFAOYSA-N 434.474 2.106 5 40 IEBB CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(C(C)=O)CC3)c(O)n2n1 12341940 CZBXMYKEISEAOU-MRXNPFEDSA-N 430.490 2.221 5 40 IEBB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCCN21 248339913 UFMJJDKSOFHMOC-KEXUJGGDSA-N 432.436 2.334 5 40 IEBB C[C@H]1C[C@@H](C)CN(C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])C1 13076094 YTPLCPGQHCWEJP-IXDOHACOSA-N 441.550 2.097 5 40 IEBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2C=CC=NN21 16038825 FPMAOYXQQZULIS-AKHDSKFASA-N 434.383 2.331 5 40 IEBB CC(C)OCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc21 101072326 POVLSUCVTCOAAS-UHFFFAOYSA-N 446.511 2.269 5 40 IEBB CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc2c(c1)OCCO2 224839740 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438.893 2.437 5 40 IEBB O=c1nc2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2nc1Cc1ccccc1Cl 1864895 LEAUVYKXOVFXBK-SXGWCWSVSA-N 426.841 2.211 5 40 IEBB Cn1nnnc1Sc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1[N+](=O)[O-] 3311164 WEJRTMCRAVLHMR-UHFFFAOYSA-N 443.464 2.371 5 40 IEBB O=c1[nH]c2ccccc2n1CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 9054117 MXRQZTNRZCHODG-UHFFFAOYSA-N 446.485 2.491 5 40 IEBB COC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14269640 GYGDCVCHZIZZPW-UHFFFAOYSA-N 444.469 2.345 5 40 IEBB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCCN21 104028089 ICBKIPGVFKUTRG-FZONSQQESA-N 448.435 2.035 5 40 IEBB CCSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)s1 223321736 OLKHUXDOYPGSFY-UHFFFAOYSA-N 431.521 2.271 5 40 IEBB Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCNS(=O)(=O)c2cccs2)c1C 8880758 DXDOXURRXODXEM-UHFFFAOYSA-N 441.487 2.123 5 40 IEBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC[C@@H]1CN2CCC[C@H]2CO1 110569561 ZGTUNOKDHKFLPU-DLBZAZTESA-N 438.550 2.435 5 40 IEBB COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)c1=N 101086691 URHBAJGVMRSMJQ-UHFFFAOYSA-N 441.532 2.018 5 40 IEBB C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 220404025 QNLXIFMWEZQMDE-MRXNPFEDSA-N 432.502 2.098 5 40 IEBB NC(=O)[C@@H]1CN(C(=O)COC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2O1 12044464 NLOFDUBDGBDDQM-JKNJVXJCSA-N 445.815 2.084 5 40 IEBB O=C(CSc1nnnn1-c1ccccc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 22066587 GQDPCBSXNSPDFW-UHFFFAOYSA-N 425.474 2.011 5 40 IEBB N=C(NNc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 104090268 NQJJLVUPEQRPGX-UHFFFAOYSA-N 436.253 2.170 5 40 IEBB C[C@H](Oc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1)C(=O)N1CCOCC1 408596172 RLFLURRBGRGRFM-AWEZNQCLSA-N 435.458 2.022 5 40 IEBB Cc1cc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2Cl)C(C)C)no1 13063066 UTFLDDFASGKCKY-INIZCTEOSA-N 438.824 2.481 5 40 IEBB COCCN1CCn2c(nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc32)C1 32581196 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12801808 NUQZYGIYWFAOLH-IBGZPJMESA-N 445.497 2.341 5 40 IEBB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(C)(C)C(N)=O)CC2)c([N+](=O)[O-])c1 72308869 ZSDYBSSRSJFURP-HXUWFJFHSA-N 439.516 2.465 5 40 IEBB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)NC(=O)c1cccc([N+](=O)[O-])c1 2626523 HVHGEGIOXVUQCA-UHFFFAOYSA-N 428.382 2.422 5 40 IEBB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(C(=O)OC)C(=O)OC)c([N+](=O)[O-])c1 12858766 ZMSZNHIUXJPSKU-UHFFFAOYSA-N 436.442 2.240 5 40 IEBB CC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222538404 MUFAVMASDBRTCJ-MRXNPFEDSA-N 449.485 2.493 5 40 IEBB CS(=O)(=O)NC1CCN(C(=O)c2cc(F)cc3c(=O)c4cccc(F)c4[nH]c23)CC1 1615583558 VZFQZNBQPGTLHQ-UHFFFAOYSA-N 435.452 2.113 5 40 IEBB O=C1Nc2ccccc2C(O)=N[C@@H]1CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 36597401 MQZGXDXIOJHCEN-LJQANCHMSA-N 437.456 2.349 5 40 IEBB O=C(COC(=O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1 408739195 ZHSNTRWIMMTRKT-ZWKOTPCHSA-N 428.397 2.093 5 40 IEBB COc1ccc([C@@H](CNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])N2CCOCC2)cc1 15170684 OAEFVAFNMSDUSP-HXUWFJFHSA-N 435.502 2.492 5 40 IEBB CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])c1 15166389 BVOZUZVZZXSLKK-UHFFFAOYSA-N 434.474 2.282 5 40 IEBB O=C1N=C(O)N=C(O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCN(c3ccc(F)cc3)C[C@@H]12 16993963 VTHRZLDSQBPMMM-QGZVFWFLSA-N 439.403 2.382 5 40 IEBB O=C1Nc2ccc([N+](=O)[O-])cc2O[C@H]1CCN1CCN(Cc2ccc3c(c2)OCO3)CC1 8925722 OPDDWGLLAKNNEI-IBGZPJMESA-N 440.456 2.231 5 40 IEBB COc1ccc(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9190680 HUALIOQRHJEBRJ-UHFFFAOYSA-N 446.423 2.259 5 40 IEBB O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)c1ccc(F)cc1 12071847 ZSAADLCLIOHVRB-UHFFFAOYSA-N 436.403 2.119 5 40 IEBB C[C@H]1CCc2c(sc(NC(=O)Cn3cc(Br)c([N+](=O)[O-])n3)c2C(N)=O)C1 2746623 MQODHXODVMJRGI-ZETCQYMHSA-N 442.295 2.478 5 40 IEBB Cc1ccc([C@H](CNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)N2CCOCC2)o1 12558193 JOGLPRGGOWRTEV-FQEVSTJZSA-N 444.488 2.136 5 40 IEBB COc1ccccc1CCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 22374772 QBYDKQZWVGWSML-UHFFFAOYSA-N 435.502 2.427 5 40 IEBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21 22610009 ZERCMWUUVUNOQU-CYBMUJFWSA-N 426.433 2.041 5 40 IEBB O=c1[nH]c(/C=C/c2cc(Br)c(O)c(Br)c2O)c([N+](=O)[O-])c(=O)[nH]1 108989760 BQDOGQKGQSEBRN-OWOJBTEDSA-N 449.011 2.078 5 40 IEBB COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 216856551 WLKIPWRABSZUQJ-UHFFFAOYSA-N 448.501 2.100 5 40 IEBB Cc1cccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 107788302 HFSQDSWIKFRXGK-UHFFFAOYSA-N 440.500 2.467 5 40 IEBB COc1ccc(N2C[C@H](NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2=O)cc1 9519964 ROGCYIXMFZEUSD-MRXNPFEDSA-N 439.472 2.241 5 40 IEBB COC(=O)c1ccc([C@H]2c3c(-c4cccc([N+](=O)[O-])c4)nnc(O)c3Nc3nnnn32)cc1 10296654 LREZSNNOMQLINY-KRWDZBQOSA-N 446.383 2.225 5 40 IEBB O=C(NC(=S)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2 20410970 JWMVUVLNRQEERA-UHFFFAOYSA-N 444.469 2.329 5 40 IEBB O=c1c2cnn(-c3ccccc3[N+](=O)[O-])c2ncn1C[C@H](O)COc1ccc(F)cc1 36396493 VGAMNDXIRZLUBQ-AWEZNQCLSA-N 425.376 2.069 5 40 IEBB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1[N+](=O)[O-] 12508238 GTYFILMYZAVDOK-CYBMUJFWSA-N 435.458 2.313 5 40 IEBB O=C1[C@@H]2[C@H]3C[C@@H]([C@@H]4ON=C(c5ccc([N+](=O)[O-])cc5)[C@@H]43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 103530585 RWCQDYZLCWZEFE-PYSQZWKXSA-N 447.403 2.498 5 40 IEBB COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc([N+](=O)[O-])cc2)C1=O 1901057 UFVWGTSFJGDRKY-DENIHFKCSA-N 434.452 2.407 5 40 IEBB biogenic CCOC(=O)c1c(NC(=O)COc2cccnc2[N+](=O)[O-])sc(C(=O)N(C)C)c1C 9635356 UUTZLWHPILSRKE-UHFFFAOYSA-N 436.446 2.256 5 40 IEBB CC(C)CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@H]1CCS(=O)(=O)C1 11028958 XXMAWAVFVOHNSD-ZDUSSCGKSA-N 432.882 2.077 5 40 IEBB COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 44846670 LGKBUCGXFYKBJZ-UHFFFAOYSA-N 443.503 2.232 5 40 IEBB COc1ccc(-c2noc(CNS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)cc1OC 223596579 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