smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Br)cc1 3158524 LWQXOOZIQJBXOA-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB COc1ccc(C)cc1NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1SCC(C)C 95448971 PTEMEPUYVOHWHZ-UHFFFAOYSA-N 431.514 4.028 5 40 IIBB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409099797 UFOZJYYGQGXAGA-WTANOLMUSA-N 427.423 4.049 5 40 IIBB O=C(Oc1csc(=S)n1C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 1849305 KRLNZURDWRTOJN-UHFFFAOYSA-N 431.407 4.003 5 40 IIBB COc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CSC3)cc1 3008286 GOTSEVCJUCKPCB-UHFFFAOYSA-N 430.873 4.442 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 9125306 AYNYURUGXCHPEB-ZDUSSCGKSA-N 437.452 4.005 5 40 IIBB Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)oc(=O)c3ccccc34)CC2)c1C 9433917 OJIPBFYKDMVIMN-UHFFFAOYSA-N 442.515 4.291 5 40 IIBB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O 10000222 ZDPNCJKQMDPIRX-JOCHJYFZSA-N 429.384 4.482 5 40 IIBB CC[C@@H](C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 17097733 MRAJQXHETYMLPK-MRXNPFEDSA-N 431.920 4.489 5 40 IIBB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1[N+](=O)[O-] 17101897 SZZXXQAHFIGMBY-UHFFFAOYSA-N 438.303 4.110 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H](C)c2ncc(C)o2)c([N+](=O)[O-])c1 95994853 ALGUNBLNOMNLGS-OAHLLOKOSA-N 430.486 4.280 5 40 IIBB COc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)cc1 408738216 QOAXAKFBFNWQFV-QFIPXVFZSA-N 449.463 4.080 5 40 IIBB CCc1nc2c(c(=O)c(C)nn2-c2ccc(Br)cc2)c2nc3ccccc3n12 9187662 MQBBICVRPQVJQN-UHFFFAOYSA-N 434.297 4.215 5 40 IIBB COC(=O)c1ccc(C[N+]2(C[C@@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1 12488449 GYDYTSXJLRRQGO-HSZRJFAPSA-N 432.968 4.205 5 40 IIBB COc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)N=C2O)c1 13893174 BSVCCHHUOOWVDK-YVLHZVERSA-N 432.479 4.390 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1nc2ccccc2nc1N1CCCC1 14809724 UBMCAQRCBIXSGN-UHFFFAOYSA-N 449.514 4.337 5 40 IIBB C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cccc(-n2cc(Br)cn2)c1 58441939 PIYOHKAZVQXNIF-CYBMUJFWSA-N 429.274 4.376 5 40 IIBB C[C@@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102645952 YUUYQEFCXFQQEO-NQZOLGFYSA-N 447.333 4.157 5 40 IIBB CC(C)C[C@@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccccc1 222367720 BOOJWEAZAIVJFX-OAQYLSRUSA-N 447.557 4.045 5 40 IIBB COC(=O)c1cc(Oc2ccc([N+](=O)[O-])cn2)c2c(c1)Oc1nc3ccccc3nc1O2 8716858 LWBFVVBZWPQUJT-UHFFFAOYSA-N 432.348 4.410 5 40 IIBB O=C(c1ccc(Cl)cc1Cl)N1CCOC12CCN(c1ccc([N+](=O)[O-])cc1)CC2 8855434 HBJBKFYIENMCOH-UHFFFAOYSA-N 436.295 4.371 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 17094781 AABAVGDNEOPLEP-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB O=C(OCc1ccc(COC(=O)c2ccc([N+](=O)[O-])s2)cc1)c1ccc([N+](=O)[O-])s1 20787634 GSBYKEBSDGTJDZ-UHFFFAOYSA-N 448.434 4.340 5 40 IIBB COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 409071035 IDAPUZMRDDOLRE-VMSYHEBLSA-N 436.829 4.106 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)Nc1cccc2ccccc12 409342187 AKBFLGMVSJPBAA-XDHOZWIPSA-N 433.445 4.423 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccccn1 8964441 ILWWDVCWEATRBH-IBGZPJMESA-N 433.807 4.499 5 40 IIBB CC(=O)n1c(S[C@H](C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc2ccccc21 9191696 RAXNBVJFHHQWTG-SNVBAGLBSA-N 441.494 4.334 5 40 IIBB CCCC[C@H](CC)CNC(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O 9763138 RUBGGORAFVZVBJ-MGPUTAFESA-N 447.919 4.167 5 40 IIBB CCOc1cc(C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)c([N+](=O)[O-])cc1OC 12785270 YOADPZXNIHAUNS-LJQANCHMSA-N 447.919 4.222 5 40 IIBB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)c1 15411258 UGEQCSUYGFNTKF-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC[C@@H](NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1 222378369 XAUCZZIJQRYHBB-HXUWFJFHSA-N 447.557 4.025 5 40 IIBB CC[C@H](NC(=O)[C@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)cc1C 260504272 FZVHMMRPSKEHIK-SFTDATJTSA-N 447.557 4.024 5 40 IIBB O=C1OC(Cc2ccccc2)=N/C1=C/c1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1 408839074 MODHDEOZPLNNAL-HMMYKYKNSA-N 428.400 4.353 5 40 IIBB Cc1c(N[C@@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 3024224 FEZACCWHDGLZMT-HSZRJFAPSA-N 442.475 4.429 5 40 IIBB Cc1nc(N2CCOCC2)nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c1[N+](=O)[O-] 9043831 LKGZOCXIJUDHIT-UHFFFAOYSA-N 442.479 4.050 5 40 IIBB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 12523343 WASVBQYJMKJSHG-UHFFFAOYSA-N 438.528 4.384 5 40 IIBB O=C1N(c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@@]2(C[N+](=O)[O-])CCCCCN12 12583667 ZTJKLVOTWRMAOW-OAQYLSRUSA-N 430.411 4.380 5 40 IIBB COc1ccc(-c2noc(-c3sc(NC(=O)c4cccc([N+](=O)[O-])c4)nc3C)n2)cc1 31813002 MCZFODUTNFAJAX-UHFFFAOYSA-N 437.437 4.338 5 40 IIBB S=C(NCc1ccc2c(c1)OCO2)Nc1ccc2[nH]c3nc4ccccc4nc3c2c1 38206990 BHWKNDDYANWMRU-UHFFFAOYSA-N 427.489 4.480 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408738282 RBHRKIPSTOLPAH-QFIPXVFZSA-N 433.464 4.379 5 40 IIBB Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 9363538 LRTUMDQLMVOVKI-UHFFFAOYSA-N 433.449 4.233 5 40 IIBB C[C@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 13026770 FKKIOPGCSMFYPX-XEHSLEBBSA-N 441.440 4.441 5 40 IIBB COc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1[N+](=O)[O-] 15801527 FULLEIQODKAACE-SNVBAGLBSA-N 426.397 4.102 5 40 IIBB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 17101912 WBYQLKRELDHFBW-UHFFFAOYSA-N 438.311 4.408 5 40 IIBB COc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1OCc1cn2ccccc2n1 59360845 XTUHZAHGJVQPEH-FMIVXFBMSA-N 444.447 4.482 5 40 IIBB Cc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2[N+](=O)[O-])nc1C 102964387 ZUXDZCZKZFJRGQ-UHFFFAOYSA-N 438.465 4.192 5 40 IIBB CC[C@@H](C(=O)Nc1c(C)cccc1C(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222523700 UGOOLPFPUBHSJZ-IBGZPJMESA-N 433.530 4.210 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1[N+](=O)[O-] 853634 FPTBUOVWWMMFSL-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 9320816 SQJNLRTWDYCYPM-HXUWFJFHSA-N 431.404 4.364 5 40 IIBB O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1SCc1nnnn1-c1ccccc1 14161781 GCIPAFIICJMCIX-UHFFFAOYSA-N 447.476 4.220 5 40 IIBB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9643537 QUNDQVPYUAQCGS-JTQLQIEISA-N 439.409 4.277 5 40 IIBB O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(F)(F)F 13112658 KSQZCIZJYHFENQ-UHFFFAOYSA-N 447.369 4.488 5 40 IIBB O=C(O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc12 17209457 XGMOWJCKYIMRCP-HSZRJFAPSA-N 428.400 4.217 5 40 IIBB CCOc1ccc(-c2nc(COc3ccc(C(=O)OC)cc3[N+](=O)[O-])cs2)cc1OC 24937992 OZGFRBHFLDOBBT-UHFFFAOYSA-N 444.465 4.491 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(C)cc1 2399744 MLYLJEWQPMCURY-UHFFFAOYSA-N 441.535 4.386 5 40 IIBB CSc1cccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 9469654 DLPSBQUFUIYGBL-UHFFFAOYSA-N 429.498 4.103 5 40 IIBB O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 9849828 AAZRJEZEZCSDTK-UHFFFAOYSA-N 425.510 4.428 5 40 IIBB O=C1C[C@H](c2ccccc2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21 13634228 XJHHONLNTSPNII-MRXNPFEDSA-N 431.477 4.238 5 40 IIBB CC1CCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852291 HYEOZNWMIREMAS-KRWDZBQOSA-N 439.497 4.486 5 40 IIBB Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)c(C)c1 409179510 RAFSDBJKGYTESR-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB CCOc1cc(/C=C/C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(Cl)c1OC 3380046 NGDXFCFWODIQFS-SNAWJCMRSA-N 449.843 4.279 5 40 IIBB CC(C)(COC(=O)Nc1ccc([N+](=O)[O-])cc1)COC(=O)Nc1ccc([N+](=O)[O-])cc1 6133871 XJZKEUVXHUWPDG-UHFFFAOYSA-N 432.389 4.326 5 40 IIBB CCCCOc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 9541899 FQFOSVWKCIDXHI-UHFFFAOYSA-N 440.525 4.346 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 10728873 CEOPVOBTTQWPAR-NSHDSACASA-N 427.240 4.159 5 40 IIBB COc1ccccc1-n1c(S[C@H](C)C(=O)N2CCCC2)nc2cc([N+](=O)[O-])ccc21 10734718 IEKKSEBQOAMQPZ-CQSZACIVSA-N 426.498 4.045 5 40 IIBB CCN(CC(=O)Nc1c(Cl)cccc1Cl)Cc1cc([N+](=O)[O-])cc2c1OCOC2 12803469 SQQJIINQKGRRDO-UHFFFAOYSA-N 440.283 4.229 5 40 IIBB O=[N+]([O-])c1cccc(-c2nnc3c4cnn(-c5ccc(Cl)c(Cl)c5)c4ncn23)c1 13758329 AQJOJMRPFNRGSO-UHFFFAOYSA-N 426.223 4.345 5 40 IIBB CC(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 17095915 YOVXCFOREUHXDY-UHFFFAOYSA-N 428.514 4.151 5 40 IIBB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 59463881 LBZUODKREIWNGJ-NDENLUEZSA-N 432.363 4.298 5 40 IIBB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1[N+](=O)[O-] 409240580 QOXUHFQLMGWOPZ-CXUHLZMHSA-N 431.857 4.232 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(F)cc1 2422859 UZDGWPGALQEICG-UHFFFAOYSA-N 445.498 4.217 5 40 IIBB Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)c(Cl)c2)n1 9349222 MPLYQHRZSVAUIV-UHFFFAOYSA-N 427.269 4.197 5 40 IIBB O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 609755430 LIMXCSSQQCGZRI-UHFFFAOYSA-N 442.431 4.250 5 40 IIBB Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])n2)c([N+](=O)[O-])c1 4256801 AXQPUMWQERDVAJ-UHFFFAOYSA-N 435.396 4.019 5 40 IIBB CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 9540129 FWNJCTVXAWWWTA-HXUWFJFHSA-N 436.399 4.261 5 40 IIBB O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@@H](Cc1ccccc1)c1ccccc1 13004119 DIPJQERYYOGUJX-NRFANRHFSA-N 445.475 4.383 5 40 IIBB CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12 1793742 WCLQIDPBCODTHD-GOSISDBHSA-N 443.521 4.498 5 40 IIBB biogenic O=C(Nc1ccc(I)cc1)c1ccc(Br)c([N+](=O)[O-])c1 3340731 AKUWTQZOJCPGQF-UHFFFAOYSA-N 447.026 4.214 5 40 IIBB C[C@@H](Sc1nnc(CNc2ccc(Cl)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 13401866 GKBCCDSWOMANNO-GFCCVEGCSA-N 446.920 4.108 5 40 IIBB O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)N1CCCCCC1 20241968 UXWIRVRAZOIMIK-UHFFFAOYSA-N 427.526 4.483 5 40 IIBB C[C@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@H]1C[C@H]2CC[C@H]1C2 102645950 YUUYQEFCXFQQEO-ZFZWDLNGSA-N 447.333 4.157 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1C[C@H]1CCCO1 2442096 KOOAGZNYWNSQGD-QGZVFWFLSA-N 445.910 4.175 5 40 IIBB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1 16789733 QHARKIWDPAXKEF-QFIPXVFZSA-N 426.428 4.489 5 40 IIBB O=C1S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F 32124759 YMWFFUNQOWTMEV-YVLHZVERSA-N 434.470 4.055 5 40 IIBB O=C(COc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cc1)N1CCCC1 225506132 RVOFRSILFVSIEJ-UHFFFAOYSA-N 437.496 4.047 5 40 IIBB O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cccc(-c2nc3cc(Cl)ccc3c(=O)o2)c1 2475988 RXHWGPUEPVFBNW-UHFFFAOYSA-N 447.790 4.217 5 40 IIBB C[C@@H]1CCCN(c2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2[N+](=O)[O-])C1 12797499 SSMAGHZFPFKJCA-CQSZACIVSA-N 438.436 4.000 5 40 IIBB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 20671409 ZVPHMUFAHRQFHW-HNNXBMFYSA-N 449.467 4.377 5 40 IIBB CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 33599517 DFLMKHSYSTZGQL-UHFFFAOYSA-N 439.449 4.158 5 40 IIBB COc1cc(OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1[N+](=O)[O-] 219822558 FBHBMKUHZWRLRV-INIZCTEOSA-N 449.463 4.112 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccc([N+](=O)[O-])c1 224527251 FUNAODJHSYGOJT-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=C(O)/C(=C/c1cc([N+](=O)[O-])cc(Br)c1O)Sc1nc2ccccc2[nH]1 408633736 LULHXVWTDGOANN-MLPAPPSSSA-N 436.243 4.157 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12854038 ODQQMNHKIOFRPP-UHFFFAOYSA-N 445.541 4.039 5 40 IIBB O=C(NC[C@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 22906612 FKHHEIPWKMVUPH-JOCHJYFZSA-N 436.899 4.173 5 40 IIBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 225700372 ZGSQNXVUGKZABS-OAQYLSRUSA-N 443.569 4.160 5 40 IIBB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC 3341035 SEADQVNRDTZPIB-VIFPVBQESA-N 443.239 4.103 5 40 IIBB CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 8987636 WSBWHYCVQCEECS-ZDUSSCGKSA-N 441.465 4.301 5 40 IIBB CN(CC(=O)NC(C)(C)C)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1[N+](=O)[O-] 9118074 IDERIQNRUSSRIM-UHFFFAOYSA-N 434.496 4.351 5 40 IIBB Cc1cc(C(F)F)nc2sc3c(ncn4nc(C(C)(C)n5cc([N+](=O)[O-])cn5)nc34)c12 19640191 NAWIRIVUFGVEAW-UHFFFAOYSA-N 444.427 4.021 5 40 IIBB O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 28628560 UHAXNTKXHILPLR-ZRDDSIGQSA-N 430.847 4.125 5 40 IIBB Cc1ccc(N2CCOC2=O)cc1NC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 78947383 LVYHBHARQIABBS-HNNXBMFYSA-N 438.484 4.348 5 40 IIBB O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 2742282 NIRSEGLMOBDMPQ-UHFFFAOYSA-N 442.334 4.286 5 40 IIBB CC[N+](CC)(CC)CCOC(=O)CCCCCCC(=O)OCC[N+](CC)(CC)CC 5469428 DQVDNDJUSPNEAH-UHFFFAOYSA-N 430.674 4.166 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 9313343 QTTJYWUJBQKXDZ-KEZOAJOQSA-N 441.443 4.491 5 40 IIBB O=C(c1cc(-c2ccccc2C(=O)O)c2nc3ccccc3c(=O)n2c1)c1ccccc1O 14246069 FHDKQTMYRUSXFN-UHFFFAOYSA-N 436.423 4.150 5 40 IIBB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 22568515 TURIOOLUOCMRPK-UHFFFAOYSA-N 427.464 4.128 5 40 IIBB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224821483 MZVPMOYYARXICJ-QGZVFWFLSA-N 441.503 4.143 5 40 IIBB O=C(Cc1ccccc1)Oc1ccccc1/C=C1/N=C(c2ccc([N+](=O)[O-])cc2)OC1=O 408848909 XAWZGAYSJOFEJB-HMMYKYKNSA-N 428.400 4.087 5 40 IIBB CCOP(=O)(OCC)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1 1637904 KAMNHDQESIZJNO-QZTJIDSGSA-N 440.345 4.475 5 40 IIBB Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)cc3oc12 9129338 ISIWSSLNBHHGOD-LJQANCHMSA-N 441.480 4.415 5 40 IIBB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 12537402 KZCYUULVLRCVAB-OAHLLOKOSA-N 426.469 4.399 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 19934239 UOTKLEBHQFAKGK-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220735267 SCGGUVQZLHGRPR-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB Cc1ccc(C)c(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 728182 GPACRGIHTRACED-QFIPXVFZSA-N 443.459 4.058 5 40 IIBB CSc1ccc(C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1[N+](=O)[O-] 13130320 AWXLGXHKXOLWQV-UHFFFAOYSA-N 430.482 4.341 5 40 IIBB COc1ccc(-c2cc(C)nc(SC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1 16283690 GBKFCDLGCKEGPX-UHFFFAOYSA-N 426.410 4.210 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CCN(c2ccccc2)CC1 20894393 NEJGYJHEPMULPJ-UHFFFAOYSA-N 428.452 4.033 5 40 IIBB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccc([N+](=O)[O-])cc1 409007977 TWPQXXOVJLHDFX-UHFFFAOYSA-N 440.481 4.166 5 40 IIBB Cc1ccc2c(COC(=O)CNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc(=O)oc2c1 9120782 RQSMQCONTVDPHS-UHFFFAOYSA-N 436.342 4.184 5 40 IIBB COc1cc(OC)c(C2=CCN(C(=O)c3cc(SC)ccc3[N+](=O)[O-])CC2)c(OC)c1 11918961 JDGLMAVVEUOZNS-UHFFFAOYSA-N 444.509 4.272 5 40 IIBB CCn1c(SCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1 13120294 WQLVFQIPTBYRIA-UHFFFAOYSA-N 441.513 4.229 5 40 IIBB CCOC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CC1c2ccccc2-c2ccccc21 16682191 CZDHNHKGWOVFMP-XMMPIXPASA-N 444.487 4.388 5 40 IIBB O=c1[nH]c(/C=C\c2cccc(OCc3ccc(Cl)cc3Cl)c2)nc(O)c1[N+](=O)[O-] 33557917 MUXIQXFMAXZCCE-DAXSKMNVSA-N 434.235 4.440 5 40 IIBB CCc1nc(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)O)n[nH]1 408631226 GKKVLPBEEARITO-BOPFTXTBSA-N 426.454 4.072 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1 29921473 GEKPTSWWIGNSEN-UHFFFAOYSA-N 445.950 4.153 5 40 IIBB COc1ccccc1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O 95470824 CXMHILSTIMYMQK-UHFFFAOYSA-N 427.210 4.320 5 40 IIBB O=C1N/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F 409106777 UGQKZCVAAULDDS-FYJGNVAPSA-N 447.422 4.406 5 40 IIBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccccc2)cc1 409267458 VAIGLPDVZYDNQR-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB C[C@@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)c4ccccc4)n32)C1 9345552 INGSPMOIFHGIII-GFCCVEGCSA-N 434.550 4.087 5 40 IIBB COc1ccc(NC(C)=O)cc1N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 8780166 IMPKBKYCHITKJR-JTQLQIEISA-N 440.378 4.020 5 40 IIBB Cc1ccc2nc(NC(=O)CSc3nccn3-c3ccc([N+](=O)[O-])cc3)sc2c1 13284045 ABWCRIVUUHEKBB-UHFFFAOYSA-N 425.495 4.429 5 40 IIBB CCCOc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 16678245 BNYBYWOGUCMBTQ-UHFFFAOYSA-N 437.418 4.365 5 40 IIBB CC[N+](C)(CC)CCOC(=O)c1cccc2cccc(C(=O)OCC[N+](C)(CC)CC)c12 16693674 CFSNIICIWZYURB-UHFFFAOYSA-N 444.616 4.126 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102747739 LRTXWKMPYITVEG-XPWALMASSA-N 443.459 4.263 5 40 IIBB Cc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NC(C)C)c1 225497719 WQGVITLTFCLEDV-GOSISDBHSA-N 443.569 4.078 5 40 IIBB COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 1439871 UTRMAJQPRMEQQK-GOTSBHOMSA-N 434.448 4.456 5 40 IIBB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)n2C)cc1 6245352 WFWXVCDLHUHAOL-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c(S(=O)(=O)c2ccccc2)c1O 26786916 RAVPWGDQXSJSPL-UHFFFAOYSA-N 426.450 4.002 5 40 IIBB Cn1/c(=N\C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(Br)ccc21 100809000 RSRNTYZYTVBAHS-OBGWFSINSA-N 426.679 4.305 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3CN(C)[C@]4(C(=O)Nc5ccccc54)[C@@H]3[N+](=O)[O-])cc2)cc1 408564705 FAIBFODUIBOYTH-NZJKTDFXSA-N 443.503 4.096 5 40 IIBB CCOC(=O)CCc1c(C)c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(C)c2oc1=O 1870971 LKLWAEDZUOPQFF-UHFFFAOYSA-N 425.437 4.393 5 40 IIBB biogenic Cc1oc(-c2ccccc2)nc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 9717704 HSMFULMAPHVJKR-LBPRGKRZSA-N 429.816 4.396 5 40 IIBB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3F)o2)cc1 9877380 FNPVAUVYWDIFHO-UHFFFAOYSA-N 445.476 4.361 5 40 IIBB CCc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 12413242 NKCUNHAIYRFULZ-VWLOTQADSA-N 430.460 4.165 5 40 IIBB CCCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cc(C)ccc3nc21 16975750 PEYYHROLOZDPAS-UHFFFAOYSA-N 425.470 4.012 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1(c2ccccc2F)CCCC1 3247726 KAOCWAVGPTWQTP-CQSZACIVSA-N 430.432 4.125 5 40 IIBB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 409249639 NSPKPQJFUVKKRV-UDWIEESQSA-N 430.420 4.183 5 40 IIBB Cc1ccc(Cl)cc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1807650 WSRQGTFJBGDXBO-UHFFFAOYSA-N 429.860 4.352 5 40 IIBB C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccco1 8792185 IIEDDONXHYQKFJ-OAHLLOKOSA-N 437.455 4.269 5 40 IIBB biogenic COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1 8857607 WNIIIRBZEYXISP-UHFFFAOYSA-N 433.899 4.033 5 40 IIBB COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc12 15674825 ALSDIIRCXKMKKX-NQIIRXRSSA-N 446.463 4.115 5 40 IIBB biogenic,in-vitro Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 100980168 PKIPREABKFBABA-VABKMULXSA-N 443.459 4.263 5 40 IIBB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O 409365362 YXXWVDCHUMOQKN-LZYBPNLTSA-N 431.857 4.232 5 40 IIBB O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13602470 PZXAGTUTLQRTEZ-UHFFFAOYSA-N 438.787 4.143 5 40 IIBB Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)cccc1[N+](=O)[O-] 19164820 DSYUQGFRTBDVGR-UHFFFAOYSA-N 431.514 4.109 5 40 IIBB COc1ccccc1C[C@H](C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 58106964 RPMCMBOMLTUZAE-SFHVURJKSA-N 440.521 4.426 5 40 IIBB CCOc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c1O 106784084 XJPKZQSJQQQSLH-WQRHYEAKSA-N 444.465 4.123 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(OCc2ccccc2)c1 8902405 RFYDMGTUNPGQQE-UHFFFAOYSA-N 433.464 4.263 5 40 IIBB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cn1 9158275 BLIZQMHWUGPSOS-IBGZPJMESA-N 433.807 4.499 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1C[C@H]1CCCO1 9159098 VTMOELVYQOHZTE-BEFAXECRSA-N 440.839 4.079 5 40 IIBB CCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cc(C)ccc3nc21 9187819 UQAXMKLNMUDREE-UHFFFAOYSA-N 425.470 4.012 5 40 IIBB CCOc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9284238 XPEJQOZVUYWYTD-LLVKDONJSA-N 426.347 4.196 5 40 IIBB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] 9403571 RYLAXTPOZMPZRG-UHFFFAOYSA-N 446.488 4.084 5 40 IIBB CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1cc(C)sc1C 40080858 URCDOXDJPDWNEX-FZKQIMNGSA-N 435.571 4.002 5 40 IIBB O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1C[C@@H]1CCCO1 40398719 LNYWOCUAGZIZHW-INIZCTEOSA-N 442.302 4.186 5 40 IIBB Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2C1=O 409178721 NZMHILRABGYFAX-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB Cc1c(C(=O)N2CCN=C2SCc2ccc(Br)cc2)cccc1[N+](=O)[O-] 11757686 YSDSDGKJHVFFIG-UHFFFAOYSA-N 434.315 4.411 5 40 IIBB COC(=O)c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c([N+](=O)[O-])c1 20405724 FTRJPRLZDREQRA-UHFFFAOYSA-N 431.492 4.293 5 40 IIBB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1[N+](=O)[O-] 408647827 XOXIAKPGWFQVNO-CQSZACIVSA-N 446.301 4.274 5 40 IIBB COC(=O)c1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 4122623 QWGHMLUZKJAPIS-UHFFFAOYSA-N 429.498 4.174 5 40 IIBB COCCNC(=O)c1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 14412966 DMIGRGSKFOXNCB-OQKWZONESA-N 445.475 4.150 5 40 IIBB O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 15303635 MDRVSRNVAYIPRD-HOCLYGCPSA-N 427.265 4.243 5 40 IIBB Cc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)s2)cc1 9743497 MCRSVAKLDKHTNP-UHFFFAOYSA-N 444.498 4.130 5 40 IIBB Cc1nc(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc1-c1nc(-c2ccccc2)no1 31812485 CUPAJELAEWIHMP-UHFFFAOYSA-N 437.437 4.094 5 40 IIBB O=[N+]([O-])c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1F 6142871 DMTMHSVGPVLNGT-UHFFFAOYSA-N 439.428 4.222 5 40 IIBB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1 23541443 XJJWCMJMYWIRFF-JOCHJYFZSA-N 449.438 4.499 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC[C@@H]3CCN(C(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 58161594 IQZRWQBIZVVSEL-SFHVURJKSA-N 446.573 4.155 5 40 IIBB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 222571321 CXRDKVVWWNXDDF-ZWZTZDBGSA-N 435.303 4.047 5 40 IIBB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3Cl)ccc21 225714903 IFNMNDCSWUEQRA-UHFFFAOYSA-N 427.891 4.006 5 40 IIBB COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)cc1OC 2402913 IEDOSEYYFROVFR-UHFFFAOYSA-N 443.507 4.347 5 40 IIBB COc1ccc(C)cc1[C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] 8748223 DBVJQDHLKHDFNP-QFBILLFUSA-N 443.500 4.355 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 15790685 UWJQKANURWCYDQ-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 57316823 AWRKPYCJQVBCRH-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(-c2cccc(C(F)(F)F)c2)n1 58532251 XLCZEVHBWWHMNN-UHFFFAOYSA-N 435.318 4.268 5 40 IIBB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)Nc2ccc3[nH]c4nc5ccccc5nc4c3c2)C1 408987218 AVTZAIBHQNGQOZ-MRXNPFEDSA-N 444.539 4.377 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc(F)c(Cl)c3)c2ncn1C[C@H]1CCCO1 2256299 ZYBHPVJDZFDOBE-CQSZACIVSA-N 449.873 4.255 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)cc1 3065949 SYMMAGJCMGFVNI-IBGZPJMESA-N 447.310 4.425 5 40 IIBB Cc1nc2ccc(NC(=O)c3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)cc2s1 9125227 XSHFTYLHWDKJOU-UHFFFAOYSA-N 426.483 4.045 5 40 IIBB CCn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 14083098 UROLDYMXHUJYFI-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 33246238 MWRKTQNPVMHMCZ-IPTVCYETSA-N 437.481 4.343 5 40 IIBB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc(Cl)cc1[N+](=O)[O-] 101552181 AOPPRLGZWQUACK-TYGXQLQZSA-N 427.284 4.308 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 220382699 NUAIOXGLSSBYNS-NSHDSACASA-N 446.312 4.003 5 40 IIBB COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)c(C)nc32)cc1 2251360 UACQRNPEASOSNC-UHFFFAOYSA-N 427.508 4.316 5 40 IIBB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 6878375 RSJGFPMQRLFRLK-UHFFFAOYSA-N 446.920 4.203 5 40 IIBB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 8970892 BXQZNEAZIRJQPO-XQUALCHDSA-N 427.460 4.080 5 40 IIBB COc1cc(NC(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c(C)cc1[N+](=O)[O-] 9544849 GCTLXAFQXWVIMP-FQEVSTJZSA-N 434.876 4.487 5 40 IIBB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)o2)cc1 10045115 KHWZXUGPUFFUNZ-UHFFFAOYSA-N 443.843 4.326 5 40 IIBB Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)o2)cc1C 11239968 PQZRQZLCZKUYIR-UHFFFAOYSA-N 434.496 4.148 5 40 IIBB CCCc1nc(S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)O)n[nH]1 408630832 DASAUHCQUOCQFH-PDGQHHTCSA-N 440.481 4.462 5 40 IIBB COc1ccccc1Cn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21 2424313 YFUKXIKWXJAQJF-UHFFFAOYSA-N 427.508 4.397 5 40 IIBB Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(SCc3cccc([N+](=O)[O-])c3)nn12 14164119 XBNSVVSQEKBDAQ-UHFFFAOYSA-N 438.444 4.025 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44880090 AJOKWDWAGQUDMW-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=C(Nc1ccccn1)C1CCN(C(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)CC1 48312428 AXUPEHKZOHLNOP-UHFFFAOYSA-N 445.479 4.224 5 40 IIBB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 57364161 PUFJZBKOIWEXBK-UHFFFAOYSA-N 442.825 4.028 5 40 IIBB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)o1 409244383 BTTKVYNYSSGYJN-XDHOZWIPSA-N 433.420 4.265 5 40 IIBB Cc1cccc(C(=O)N[C@@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 2701999 LHAUUCAPXBSURI-HNNXBMFYSA-N 448.646 4.317 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc2cc(C)c3ccccc3n12 3495847 IXMBNPSHJBDAMA-CYBMUJFWSA-N 437.481 4.227 5 40 IIBB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccc(Cl)cc1C(=O)O 9724358 DLAJSEYPUIEINM-QHHAFSJGSA-N 440.264 4.126 5 40 IIBB Cc1ccccc1N(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)c1 224121271 GCWXCAVLNNOYOL-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@@H](c1cccs1)N1CCCC1 12523066 CSVYDGNCVDVQQY-QFIPXVFZSA-N 431.561 4.170 5 40 IIBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 57316825 UBGCBMKKCKLZKV-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB CCOC(=O)c1cc(C(=O)Nc2ccccc2Sc2nncs2)cc([N+](=O)[O-])c1 58167584 TXWCHLTYCTVNCQ-UHFFFAOYSA-N 430.467 4.027 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 102754408 WKNBXXKEUJIMDM-XPWALMASSA-N 443.459 4.263 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 856412 GORUWFCUCUAOEC-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB COc1ccc2c(=O)c3c(=O)n(CCc4ccccc4)c(-c4cccs4)nc3oc2c1 2325312 ZKPPRVWQQVSUQS-UHFFFAOYSA-N 430.485 4.483 5 40 IIBB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1[N+](=O)[O-] 9441337 STARGLJWEIJQSN-UHFFFAOYSA-N 433.631 4.116 5 40 IIBB COc1cc(COC(=O)c2c(C)nn(-c3ccccc3)c2C)c([N+](=O)[O-])cc1OC(F)F 10532388 UUMIEBOTXFOONZ-UHFFFAOYSA-N 447.394 4.364 5 40 IIBB CC(C)c1cccc(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)c1 57611550 HGEMVTBWUAJAIU-UHFFFAOYSA-N 433.512 4.027 5 40 IIBB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17719850 KQUUKWFYSLEOIV-VJBWXMMDSA-N 443.459 4.208 5 40 IIBB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1 27955435 RYPHKXJNHQVEPX-UHFFFAOYSA-N 425.510 4.252 5 40 IIBB COc1ccc(Cn2c(-c3ccccc3C)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2232357 QFAUAGYGCCMPLU-UHFFFAOYSA-N 437.499 4.281 5 40 IIBB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccccc1[N+](=O)[O-] 9056745 KKCVSJVTAFAIFQ-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB COc1cccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 12554902 DSJBMKVVEVZXHE-UHFFFAOYSA-N 437.418 4.155 5 40 IIBB COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@H]2C(=O)c2ccccc2)cc1 248178855 BXQZNEAZIRJQPO-NEWJYFPISA-N 427.460 4.080 5 40 IIBB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1 408732327 UOKMSHAZCVNPCZ-NVMNQCDNSA-N 428.828 4.406 5 40 IIBB O=C1N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccccc1 409197902 RQCHFRGGJQYKPZ-HYARGMPZSA-N 429.432 4.267 5 40 IIBB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 409374309 MCQLVFRYMWCPEP-LICLKQGHSA-N 425.466 4.195 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)cnc32)cc1Cl 2247419 DUTJSFATDJLNQL-MRXNPFEDSA-N 445.910 4.424 5 40 IIBB Cc1ccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cs2)cc1 9634167 QSLRQDBUOGGSLO-UHFFFAOYSA-N 439.493 4.220 5 40 IIBB C[C@H](Sc1nnc(CNc2ccc(Cl)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 13401872 GKBCCDSWOMANNO-LBPRGKRZSA-N 446.920 4.108 5 40 IIBB O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17102038 XDWZPFHOUHEUKM-UHFFFAOYSA-N 438.431 4.341 5 40 IIBB O=C(CCCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1 408662473 IVMVEVHPRFIBSL-UHFFFAOYSA-N 435.436 4.039 5 40 IIBB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 2294966 WIHUONAVWKFJJC-KGENOOAVSA-N 433.464 4.459 5 40 IIBB Cc1csc(Sc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])n1 3431964 UURRMAIQDISJFN-UHFFFAOYSA-N 426.479 4.110 5 40 IIBB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 6878373 ORYDHNOPYPPXMA-UHFFFAOYSA-N 446.920 4.203 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(CCC3=CCCCC3)c2ncn1C[C@H]1CCCO1 8739113 YRRCIAVCEPYXMC-GOSISDBHSA-N 429.524 4.364 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(c1cccc(C)n1)C3=O 9013265 MAAZSAGSGJTPAR-NRFANRHFSA-N 427.416 4.463 5 40 IIBB CC(=O)n1c(S[C@@H](C)C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)nc2ccccc21 9191694 RAXNBVJFHHQWTG-JTQLQIEISA-N 441.494 4.334 5 40 IIBB CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2cc(OC)ccc2s1 12140889 LZBXOIZIMCNBKN-UHFFFAOYSA-N 428.514 4.202 5 40 IIBB O=C(Nc1ccccc1SCC(F)(F)F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 12645677 KATVRSDAAMCESK-UHFFFAOYSA-N 441.431 4.338 5 40 IIBB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 12975957 VOUCPUZXJNLFAP-UHFFFAOYSA-N 430.482 4.098 5 40 IIBB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C)CC1 20142826 ZJXQVPWZBJUERX-UHFFFAOYSA-N 447.875 4.444 5 40 IIBB COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 33656776 BXQZNEAZIRJQPO-SBFWRKJZSA-N 427.460 4.080 5 40 IIBB COc1cc([N+](=O)[O-])c(/C=C2/c3cc(OC)c(OC)cc3CCN2C)cc1Br 1560120 GWSPZILJVPFFSJ-IUXPMGMMSA-N 449.301 4.369 5 40 IIBB O=C(NCc1ccc(F)cc1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12554486 RXJMZKPSRLOEFC-UHFFFAOYSA-N 425.382 4.286 5 40 IIBB COc1ccccc1NC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1OC 16049001 OSZBBJUSMXPVLO-UHFFFAOYSA-N 447.447 4.273 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 18056377 KFNBYDOZONUQFI-HKBOAZHASA-N 449.850 4.299 5 40 IIBB COc1c([N+](=O)[O-])cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 20528715 NXXSWFQFKVLOIS-QMMMGPOBSA-N 430.200 4.224 5 40 IIBB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225226683 VXUOODLISQXAQN-LJQANCHMSA-N 431.920 4.124 5 40 IIBB O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ncc(C(F)(F)F)cc1Cl 9630515 WEOHMUZZNGAFDA-UHFFFAOYSA-N 431.783 4.269 5 40 IIBB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1 17096732 ZYFAGSGBPAGCKP-UHFFFAOYSA-N 430.052 4.381 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102747742 LRTXWKMPYITVEG-DNVJHFABSA-N 443.459 4.263 5 40 IIBB COc1cc(OCC(=O)NCCSCc2c(Cl)cccc2Cl)ccc1[N+](=O)[O-] 219822015 WNQDBVVOPOQBKJ-UHFFFAOYSA-N 445.324 4.339 5 40 IIBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223272984 XSSIAYRLDGEJQG-FQEVSTJZSA-N 425.529 4.168 5 40 IIBB COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 248178853 BXQZNEAZIRJQPO-CJRSTVEYSA-N 427.460 4.080 5 40 IIBB Cc1nc(S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)O)n[nH]1 409189626 LUXGNIJLNZICOL-GRSHGNNSSA-N 435.465 4.242 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(Nc2ccccc2F)s1 3261803 SLDPDHGRTTYXGX-UHFFFAOYSA-N 435.462 4.068 5 40 IIBB CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(F)c1 9507775 RIOSVPQVPTVRIV-MRXNPFEDSA-N 439.896 4.186 5 40 IIBB CCCCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccccc3nc21 9546071 HRMJFSDHGFZTOH-UHFFFAOYSA-N 425.470 4.094 5 40 IIBB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl 22907065 MTBWTEUHSNTZPZ-HXUWFJFHSA-N 425.872 4.371 5 40 IIBB CCOC(=O)/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2sc(C)c(C)c2c(=O)[nH]1 33462891 DKCXJQVSUQBVBN-KPKJPENVSA-N 433.873 4.267 5 40 IIBB COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C1=O 409236089 QWDIGZHMDGFQPS-CPNJWEJPSA-N 428.466 4.247 5 40 IIBB CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 9235291 ZYLRAWRWBDTNBO-SFHVURJKSA-N 444.900 4.412 5 40 IIBB Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)n1 17917951 BTGVJIJCMPPMGE-BETUJISGSA-N 449.554 4.172 5 40 IIBB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102756652 IYRZRYZMLBGFCS-XPWALMASSA-N 443.459 4.208 5 40 IIBB O=[N+]([O-])c1ccc(Sc2nnc(-c3cccnc3)n2Cc2ccccc2)c([N+](=O)[O-])c1 1827677 RMWZISAVYOPMIZ-UHFFFAOYSA-N 434.437 4.356 5 40 IIBB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)n1 8846127 SDPCKHLWZZOVRK-HXUWFJFHSA-N 431.379 4.294 5 40 IIBB O=[N+]([O-])c1cccc(CS(=O)(=O)NCCSCc2c(Cl)cccc2Cl)c1 22527551 NPVUKFFXYJYOQO-UHFFFAOYSA-N 435.354 4.254 5 40 IIBB O=[N+]([O-])c1ccc(NCCCCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 100063070 YNFDBECNMFCIMN-UHFFFAOYSA-N 448.392 4.404 5 40 IIBB O=[N+]([O-])c1cccc([C@@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)c1 855111 LALOCMSJIAJXBE-NRFANRHFSA-N 426.519 4.283 5 40 IIBB COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)cc1 2247004 VUHRLKRDLYQWJJ-UHFFFAOYSA-N 425.492 4.466 5 40 IIBB CCOP(=O)(OCC)c1nc(-c2cccc([N+](=O)[O-])c2)oc1NCc1cccnc1 8846113 DPWVKNNNBRBETK-UHFFFAOYSA-N 432.373 4.148 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(N[C@H]2CCSc3c(F)cccc32)c([N+](=O)[O-])c1 9322943 LIRQEDHUGLUPKJ-INIZCTEOSA-N 439.534 4.413 5 40 IIBB Cc1cc(C)c(-c2csc(NC(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C 9508045 QYQKMQFVMGUKAP-UHFFFAOYSA-N 438.509 4.402 5 40 IIBB CCOC(=O)c1c(C)sc2c1nc(C)n1c3cc([N+](=O)[O-])ccc3c(NC(C)=O)c21 978451 KNNQCFHMOHTQTQ-UHFFFAOYSA-N 426.454 4.362 5 40 IIBB O=C1CCC(=O)N1CCCn1c2ccc(Br)cc2c2nc3ccccc3nc21 6148188 JQXHWMBFOIOTJI-UHFFFAOYSA-N 437.297 4.039 5 40 IIBB O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)c1 409176168 JIQPAFZKRGHKAP-UHFFFAOYSA-N 436.376 4.217 5 40 IIBB O=C(NC(NC(=O)c1c(F)cccc1F)c1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F 3377270 ZIMCWHFQXYDESE-UHFFFAOYSA-N 447.344 4.010 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2ccncc2)cc1 6280098 VOOGBFMOPROTNF-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1ccc(Cl)cc1 8810106 FKJDFWIJDLJKRR-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccccc1 18411598 UQMKSJHSHSCQBP-QFIPXVFZSA-N 434.448 4.176 5 40 IIBB C[C@@H]1CCCN(Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 28682766 MTKZHEOLKUGNLQ-MRXNPFEDSA-N 443.573 4.138 5 40 IIBB Cc1s/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)n(C)c1-c1ccc(Br)cc1 409197283 ANEDNMCOARYOLG-ZZEZOPTASA-N 432.299 4.474 5 40 IIBB O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 9062383 FFZNFTUMAQWZGU-UHFFFAOYSA-N 443.419 4.078 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C[C@@H]1CCCO1)C3=O 9360771 WIVZWPHPNSRLEC-LAUBAEHRSA-N 434.448 4.042 5 40 IIBB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 9646690 XFMUMIWUSIISPV-UHFFFAOYSA-N 444.523 4.296 5 40 IIBB O=C(NC(=S)Nc1c(O)ccc2ccccc12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17100214 YXNMLPDLYIEOAT-UHFFFAOYSA-N 436.493 4.181 5 40 IIBB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 12561935 HGMZZTCXRBHGJK-UHFFFAOYSA-N 426.473 4.128 5 40 IIBB COc1ccc(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1 12876248 UHQWOLZSYSHYKL-UHFFFAOYSA-N 426.498 4.031 5 40 IIBB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc([N+](=O)[O-])cc1 13101686 QNWNPDUJZKGDLE-AWEZNQCLSA-N 432.477 4.404 5 40 IIBB O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 15303639 MDRVSRNVAYIPRD-GOEBONIOSA-N 427.265 4.243 5 40 IIBB COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)cc1[N+](=O)[O-] 15801526 FULLEIQODKAACE-JTQLQIEISA-N 426.397 4.102 5 40 IIBB O=C(N[C@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 2682378 GTKFSJGLXMIFIV-CQSZACIVSA-N 434.619 4.008 5 40 IIBB CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1 8872045 LWCXIWHLPQZHIY-UHFFFAOYSA-N 442.409 4.056 5 40 IIBB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 17098383 WLHHYSBRGJZGPD-UHFFFAOYSA-N 433.449 4.233 5 40 IIBB O=C(CCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 409175698 AMYAJVSHFHQFMP-XMMPIXPASA-N 432.432 4.481 5 40 IIBB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc([N+](=O)[O-])ccc4F)c(=O)c23)s1 8862072 TYJKNHVCMFILQN-UHFFFAOYSA-N 444.469 4.181 5 40 IIBB COc1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)cc1Br 10010558 ZKOZWSULNPZZCU-UHFFFAOYSA-N 438.259 4.237 5 40 IIBB Cc1c(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cccc1[N+](=O)[O-] 12137376 FNUPLXKNJJDMRD-UHFFFAOYSA-N 443.525 4.063 5 40 IIBB O=C(/C=C/c1ccccc1[N+](=O)[O-])N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14706880 LHQNNVIIHJBYRT-CCEZHUSRSA-N 440.459 4.074 5 40 IIBB O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 100456395 ZSAXQWWKSNTNNZ-UHFFFAOYSA-N 434.408 4.327 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 2643885 FEFFAEPTIJBGLS-CQSZACIVSA-N 438.411 4.380 5 40 IIBB O=c1[nH]c(/C=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)nc(O)c1[N+](=O)[O-] 9234790 MUXIQXFMAXZCCE-QPJJXVBHSA-N 434.235 4.440 5 40 IIBB CC(C)N(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C 9562185 SVAKXJZYTKDMNY-UHFFFAOYSA-N 446.887 4.281 5 40 IIBB O=C(c1cc(NC[C@@H]2CCCO2)c2nc3ccccc3c(=O)n2c1)c1cc(Cl)ccc1O 12568392 DGROSVJMQPEKBM-INIZCTEOSA-N 449.894 4.029 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CCN(c2ccccc2F)CC1 20894402 LCZMTXZCOSSELQ-UHFFFAOYSA-N 446.442 4.173 5 40 IIBB C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc2[N+](=O)[O-])C1 32910161 KNLBPUXSAGNIMX-KBPBESRZSA-N 447.438 4.151 5 40 IIBB Cc1ccc(S(=O)(=O)/C=C(/I)c2ccc([N+](=O)[O-])cc2)cc1 16954664 AAONIAYFUHUSLX-XNTDXEJSSA-N 429.235 4.111 5 40 IIBB C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2ccc([N+](=O)[O-])cc2c1=O 3260609 VCURLHIXEGMUNC-QMMMGPOBSA-N 441.658 4.465 5 40 IIBB C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCCC1 12549046 GQJSKPCYURQISH-AWEZNQCLSA-N 444.871 4.037 5 40 IIBB C[C@@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13062643 GWBKHVQREPUWTC-SNVBAGLBSA-N 433.392 4.181 5 40 IIBB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])n2)cc1 14152973 FENPRAJZCZRAOQ-UHFFFAOYSA-N 440.481 4.108 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102730964 IPOJZKGPOKENFE-ACRUOGEOSA-N 449.850 4.299 5 40 IIBB CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c(c2=O)SCC3)cc1 2719915 KSYTYGGUDQZFHB-UHFFFAOYSA-N 441.534 4.480 5 40 IIBB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 6319601 VOTDRJWGECFDHA-INIZCTEOSA-N 425.485 4.332 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(Cl)c1N1CCOCC1 14372717 OROMUODRJZKYLI-UHFFFAOYSA-N 447.922 4.283 5 40 IIBB O=C(O)/C(=C/c1cc(Br)cc([N+](=O)[O-])c1O)Sc1nc2ccccc2[nH]1 408634390 QOSZPJXACZQBRF-MLPAPPSSSA-N 436.243 4.157 5 40 IIBB Cn1ncc2c(-c3cc4cccc5c4n(c3=O)CCC5)c3oc4cc(O)cc(O)c4c3nc21 524729261 LOTVEXRWRWYXDO-UHFFFAOYSA-N 438.443 4.207 5 40 IIBB biogenic CC(=O)NCc1ccc(C(=O)O[C@H](c2ccc(Br)cc2)C(C)(C)[N+](=O)[O-])cc1 96013370 FBXSJRHNAGFCRA-GOSISDBHSA-N 449.301 4.039 5 40 IIBB Cc1n[nH]c(C)c1CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] 58356727 LWYAFXLTFMZGRW-UHFFFAOYSA-N 435.893 4.001 5 40 IIBB C[C@@H]1CCc2c(sc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)c2C(N)=O)C1 10372900 QDRXYIPOYJGPLC-CYBMUJFWSA-N 427.526 4.331 5 40 IIBB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 14271402 ZXMPEIOZPIGZBO-UHFFFAOYSA-N 442.585 4.014 5 40 IIBB O=c1ccn(-c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)cc1[N+](=O)[O-] 78968102 QHFQFNITDJCSIL-UHFFFAOYSA-N 427.445 4.479 5 40 IIBB CCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408732371 QHJFECUEIUXVIY-QGZVFWFLSA-N 435.889 4.206 5 40 IIBB CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2407853 HQOLHBVLEILNKQ-UHFFFAOYSA-N 441.491 4.118 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(C[C@@H]1CCCO1)C3=O 9360768 WIVZWPHPNSRLEC-UWJYYQICSA-N 434.448 4.042 5 40 IIBB COc1cc(NC(=O)COc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(C)cc1[N+](=O)[O-] 12533232 FUKUNLQYRVFRPM-LLVKDONJSA-N 442.497 4.059 5 40 IIBB O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12791895 RKUYESOWGRFEGS-INIZCTEOSA-N 447.285 4.496 5 40 IIBB C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1nncn1-c1cccc(Cl)c1 25575391 NMRPJOUYDVHSSF-ZDUSSCGKSA-N 431.905 4.141 5 40 IIBB Cc1ccc(Nc2nc(NC[C@@H](c3ccco3)N3CCCC3)nc(N)c2[N+](=O)[O-])cc1C 35681955 KSAUFYKQKKGSNQ-KRWDZBQOSA-N 437.504 4.169 5 40 IIBB Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C 13137102 JDXYWQJIIIGSRJ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1cc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)ccc1[N+](=O)[O-] 16283149 CTWVFHVOTBOPDK-UHFFFAOYSA-N 428.253 4.035 5 40 IIBB CC(=O)OCC[N+]1(C)CC[N+](C)(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 701986 BWXNPJQLMDRDSD-UHFFFAOYSA-N 446.582 4.347 5 40 IIBB O=C(OCc1nnc(-c2ccccc2Br)o1)c1cc([N+](=O)[O-])ccc1Cl 3514078 QFYMIHCSJCYKQZ-UHFFFAOYSA-N 438.621 4.418 5 40 IIBB CCCCNC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23 8878316 NFWKCNQMZDBYMW-UHFFFAOYSA-N 429.476 4.139 5 40 IIBB biogenic O=C(NCc1cccnc1Oc1cccc(F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 40094185 RQIWBNABZJUAMA-UHFFFAOYSA-N 436.443 4.451 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccccc1 101135664 KFNBYDOZONUQFI-HBMCJLEFSA-N 449.850 4.299 5 40 IIBB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1 4122924 UWKXVDAVUJJUIS-UHFFFAOYSA-N 434.456 4.329 5 40 IIBB Cc1ccc(C(=O)N(Cc2ccco2)S(=O)(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-] 9144705 VQSRGXRQZHCBRS-UHFFFAOYSA-N 434.857 4.181 5 40 IIBB CN(CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)Cc1c(F)cccc1Cl 9491296 OZIFREMHXFWTHF-UHFFFAOYSA-N 430.661 4.220 5 40 IIBB O=[N+]([O-])c1ccc(O)cc1[C@@H]1N=C(O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 15947321 VMWVAZYBPOGNED-HXUWFJFHSA-N 436.493 4.349 5 40 IIBB COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccc([N+](=O)[O-])c1 17179937 LDXBQZZGAQWPAG-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB CCOCCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(Cl)ccc21 100873361 OKLMEWUPKCXAPW-TZEZGEGSSA-N 431.901 4.442 5 40 IIBB CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2[N+](=O)[O-])cc1 229803940 PRAVMSFPXRPZKR-ZYQDXHPFSA-N 440.503 4.137 5 40 IIBB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 409171611 AXPVYYKQABWDMF-LICLKQGHSA-N 445.859 4.139 5 40 IIBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)cc1 409175258 YSEDHYVQUOPZPH-UHFFFAOYSA-N 433.416 4.471 5 40 IIBB CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1cc(C)on1)C3=O 9487318 SDDSRZDPPVMJOM-HXUWFJFHSA-N 431.404 4.310 5 40 IIBB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 12641855 CWDFWIATGVXEAH-SNVBAGLBSA-N 435.868 4.302 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716830 AEMFDIAYBYPTBK-GOSISDBHSA-N 439.921 4.048 5 40 IIBB O=[N+]([O-])c1ccc(Oc2ccc(Cl)c3ccccc23)c(S(=O)(=O)N2CCOCC2)c1 15112382 CDZUFBLNKYBTLG-UHFFFAOYSA-N 448.884 4.215 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(NCc2ccsc2-n2cccc2)c([N+](=O)[O-])c1 40155532 XMWBMMPHBRDWJK-UHFFFAOYSA-N 434.543 4.090 5 40 IIBB CC[C@@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535959 NIZOFEZNKHVAON-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)CCNC(=O)OC(C)(C)C)ccc12 2150459 CEYDPVCGZAWQFE-UHFFFAOYSA-N 427.453 4.083 5 40 IIBB biogenic COC(=O)c1c(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)sc(C)c1C 9814012 RIJVWCTWMYNIMG-UHFFFAOYSA-N 437.524 4.400 5 40 IIBB CCOc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc([N+](=O)[O-])o3)n2)cc1 12442205 QBDLEHFPQBTFEA-UHFFFAOYSA-N 439.453 4.456 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1nn(Cc2ccccc2)c(=O)c2ccccc12 12738313 XWFVTNGDUILHPP-UHFFFAOYSA-N 434.839 4.259 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 20571690 MGXCGIATWDKMCS-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB COc1cc(NC(=O)CSc2nnc(NCc3ccccc3)s2)c(C)cc1[N+](=O)[O-] 12528672 MKFVIHKBTQQETK-UHFFFAOYSA-N 445.526 4.106 5 40 IIBB Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 12594203 JSXZMVCTEYCRLK-UHFFFAOYSA-N 426.473 4.128 5 40 IIBB CCOC(=O)N1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ccccc2F)CC1 25804521 TUOYPIDFSZOBQV-UHFFFAOYSA-N 447.488 4.236 5 40 IIBB Nc1ccc(C(=O)Nc2ncc(Cc3ccccc3Br)s2)cc1[N+](=O)[O-] 26690776 GHTXMDKFJGFZDY-UHFFFAOYSA-N 433.287 4.239 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1F 35401615 PBRRWQCDYRJOQL-UHFFFAOYSA-N 435.868 4.397 5 40 IIBB O=C(Nc1cccc(OCc2cccc(F)c2)c1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 59785732 OOOZPRFBFFIKBY-UHFFFAOYSA-N 433.399 4.146 5 40 IIBB Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1S(=O)(=O)N1CCCCCC1 9356138 FXYYGJMISYFYOM-UHFFFAOYSA-N 431.514 4.029 5 40 IIBB Cc1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)oc2ccc(Br)cc12 9493799 QHFVDCUTPXJMSG-UHFFFAOYSA-N 444.285 4.374 5 40 IIBB CC(C)n1ncc2c(C(=O)Nc3ccc(-n4ccnc4)c([N+](=O)[O-])c3)cc(C3CC3)nc21 12797813 BVKQGBXAUQLRTM-UHFFFAOYSA-N 431.456 4.236 5 40 IIBB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 17917050 RTJLZRYWKMSIAW-VABKMULXSA-N 443.459 4.263 5 40 IIBB CCOc1cc([N+](=O)[O-])c(C(=O)N(C)Cc2ccc(OC(F)(F)F)cc2)cc1OC 30313628 POPSVARBNCMMTI-UHFFFAOYSA-N 428.363 4.173 5 40 IIBB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225006217 OAZSHOUYBUBQKE-QFIPXVFZSA-N 437.540 4.394 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2ccco2)cc1 6280197 SHWLCXONMFYDGT-UHFFFAOYSA-N 435.465 4.475 5 40 IIBB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 8832503 PGQGEYVOOKTFFX-UHFFFAOYSA-N 448.479 4.166 5 40 IIBB COc1cccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)n(C)c3ccccc3c2=O)c1 9009858 NQHWNQWYIJNGIO-UHFFFAOYSA-N 429.432 4.375 5 40 IIBB O=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 9368573 XDRQIWKWDMEODU-UHFFFAOYSA-N 449.486 4.238 5 40 IIBB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2C(F)(F)F)NC(=S)N1 9492932 KSWZHGOLGUFOMJ-INIZCTEOSA-N 436.415 4.045 5 40 IIBB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 12641863 CWDFWIATGVXEAH-JTQLQIEISA-N 435.868 4.302 5 40 IIBB O=C1S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1Cc1c(F)cccc1Cl 106735192 RNOGBSDQNPZRBL-BNCCVWRVSA-N 436.804 4.353 5 40 IIBB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 222889084 WOYDEABVWGACNR-HNNXBMFYSA-N 449.960 4.035 5 40 IIBB CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C(=O)OCC)c1C 8896084 DMZIVBOKXGQXQM-UHFFFAOYSA-N 440.861 4.224 5 40 IIBB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 9584375 BGFFCFSZZNSZPM-UHFFFAOYSA-N 444.919 4.339 5 40 IIBB COC(=O)CSc1nnc2c3sc4nc(-c5ccccc5)c5c(c4c3ncn12)CCC5 13750247 XUPDCSOISVPJFQ-UHFFFAOYSA-N 447.545 4.308 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 19631549 AUNLCGUAATWYMO-QQNJPBSNSA-N 440.455 4.174 5 40 IIBB O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 24757878 ALYRYQIIJGISGQ-UHFFFAOYSA-N 426.404 4.131 5 40 IIBB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1 35683152 QPLRURXOWDKHGG-UHFFFAOYSA-N 449.448 4.100 5 40 IIBB C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1cccc(-n2cc(Br)cn2)c1 58441937 PIYOHKAZVQXNIF-ZDUSSCGKSA-N 429.274 4.376 5 40 IIBB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 59418744 OCLSQCMVRCDUIH-YQORSWRPSA-N 430.847 4.342 5 40 IIBB O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@@H]3[C@@H]3CCCN3Cc3ccccc3)n2)c1 106761315 VLUQRVXTTYLSGB-FCHUYYIVSA-N 433.512 4.274 5 40 IIBB CCSc1nnc2c(n1)O[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)CC)c1ccccc1-2 684539 MDKNDGKKNHMVAT-FQEVSTJZSA-N 437.481 4.393 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)Sc1nc(=O)c2c3c(sc2[nH]1)CCCC3 6302301 LETOVCGNRNZZOX-LLVKDONJSA-N 444.538 4.199 5 40 IIBB O=C(CSc1cc(Cl)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9220715 ZTGXJZFBQZNAMN-UHFFFAOYSA-N 426.325 4.343 5 40 IIBB COc1cc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1NC(=O)C(C)C 16574967 BLAGIVTXORTLHJ-UHFFFAOYSA-N 440.500 4.441 5 40 IIBB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1 408633164 WRSVCROSICMDAY-NVMNQCDNSA-N 443.437 4.092 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCCO4)c2ncn1C1CCCC1 2246069 ZOWLTPUWIYPXAX-UHFFFAOYSA-N 439.475 4.170 5 40 IIBB COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)c1 8834530 DGZUNOJRBRCDRY-UHFFFAOYSA-N 441.491 4.416 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(Cl)c1 18057962 LCMWRHVBRKMAMK-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB Cc1ccc(-c2csc(NC(=O)CCC(=O)OCc3ccc([N+](=O)[O-])cc3)n2)cc1 24522202 XPWZMCDXWHGVGO-UHFFFAOYSA-N 425.466 4.489 5 40 IIBB C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1nncn1-c1cccc(Cl)c1 25575383 NMRPJOUYDVHSSF-CYBMUJFWSA-N 431.905 4.141 5 40 IIBB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 215254980 TWPGKCLHEPPHGS-OVCLIPMQSA-N 435.255 4.299 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225558927 PWULNGOHMQOXFM-WIYYLYMNSA-N 425.529 4.168 5 40 IIBB O=[N+]([O-])c1ccc(Sc2nnc(-c3ccncc3)n2Cc2ccccc2)c([N+](=O)[O-])c1 2333167 NFLGBOCEJWCNMY-UHFFFAOYSA-N 434.437 4.356 5 40 IIBB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccccc1[N+](=O)[O-] 8441311 CHFWURDPTLHRIR-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1 9120786 RXTGLDWVAYMWEP-NRFANRHFSA-N 446.463 4.064 5 40 IIBB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9199339 DFRBQSPIFWLKKH-UHFFFAOYSA-N 443.463 4.227 5 40 IIBB CCCC[C@@H](CC)CNC(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O 9763139 RUBGGORAFVZVBJ-QRWLVFNGSA-N 447.919 4.167 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1ccco1)c1ccccc1 12549462 AOCNSPCSVWTOBJ-SFHVURJKSA-N 430.258 4.420 5 40 IIBB CCCCOc1ccc(NC(=O)CSCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cc1 12857991 KDOPHWFVNCPVDO-UHFFFAOYSA-N 447.513 4.093 5 40 IIBB Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1cccc2ccccc12 13424586 BBPMCVGZHMZOQD-UHFFFAOYSA-N 449.492 4.186 5 40 IIBB C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCC[C@H]1c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1 4804976 AZUMTFVJTUBPEL-ZZDYIDRTSA-N 434.496 4.321 5 40 IIBB O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)C12CC3CC(CC(C3)C1)C2 8431931 CZZLOZFBQXTPNW-UHFFFAOYSA-N 438.347 4.387 5 40 IIBB COc1ccc(CCn2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)cc1OC 8871203 YZTKMUVTBPKCIZ-UHFFFAOYSA-N 444.491 4.331 5 40 IIBB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F 9517010 DQJQCZMJKJMYEQ-UHFFFAOYSA-N 426.351 4.427 5 40 IIBB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 20611829 IQCXPVFOAYYTRJ-JXMROGBWSA-N 437.427 4.482 5 40 IIBB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 30909399 YUGJDAVSBHZERP-UHFFFAOYSA-N 443.463 4.003 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101141353 RTJLZRYWKMSIAW-ZLNRFVROSA-N 443.459 4.263 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 105807380 MDHZDXJPBFYMLT-CGYQNGNCSA-N 433.489 4.032 5 40 IIBB CCOc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2Cl)N2CCOCC2)cc1OC 12876386 NWEFNXZLKJYQQW-LJQANCHMSA-N 435.908 4.141 5 40 IIBB COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc([N+](=O)[O-])c3)s2)cc1OC 16991944 MRLCUEVEWFJJEP-UHFFFAOYSA-N 427.482 4.016 5 40 IIBB CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220703577 NUZXBNKKLRHINF-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB COc1cc(/C=C/c2nnc(N)o2)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 226338868 MRLPRVSXEHQWRP-QPJJXVBHSA-N 447.245 4.081 5 40 IIBB Cc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cccc1[N+](=O)[O-] 2685946 BFIILJLCVGMOGP-QFIPXVFZSA-N 437.402 4.365 5 40 IIBB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 8831082 MWNJGLFUIIAMLK-UHFFFAOYSA-N 445.501 4.071 5 40 IIBB Cc1cc2nnc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])n2c2ccccc12 9373675 CNDHFQLBVPXYRD-UHFFFAOYSA-N 427.873 4.483 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N2C(=S)Nc3ccccc3[C@H]2c2ccccc2)cc1 16478548 LCRZQAPOPBWZAV-LJQANCHMSA-N 425.491 4.086 5 40 IIBB COC(=O)CN1C(=O)S/C(=C\c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C1=O 32125000 UXRBQGPZCCSQGH-YVLHZVERSA-N 444.490 4.264 5 40 IIBB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1 38754267 SAKQZGBHQRKECE-MRXNPFEDSA-N 439.493 4.028 5 40 IIBB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 59502177 SFCSLJSGVRXWOR-UHFFFAOYSA-N 435.823 4.149 5 40 IIBB Cc1ccccc1CN(C(=O)Cc1ccccc1[N+](=O)[O-])[C@H](C)C(=O)NC1CCCCC1 224680091 YBSPCWUZAZJCJZ-LJQANCHMSA-N 437.540 4.312 5 40 IIBB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224706225 GMIXUTUNRGHVCM-GOSISDBHSA-N 443.569 4.080 5 40 IIBB O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2726292 AEYPMOSOUSWEAH-UHFFFAOYSA-N 441.431 4.181 5 40 IIBB COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(S(=O)(=O)c2ccc(Cl)cc2)c1 2793742 DCLBSXTXKQABRP-UHFFFAOYSA-N 446.868 4.342 5 40 IIBB Cc1[nH]nc(O)c1C(c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)c1c(O)n[nH]c1C 14134622 YAGMWHNSJHJZOS-UHFFFAOYSA-N 429.820 4.163 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3nc2NC2CCCCC2)cc1 16310437 MLAABYAYUWMPIR-UHFFFAOYSA-N 441.513 4.392 5 40 IIBB O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1cccc(OCc2ccccc2)c1 17094396 MZYSNOOGLJFCCU-UHFFFAOYSA-N 425.441 4.440 5 40 IIBB CCc1c(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cnn1-c1ccc([N+](=O)[O-])cc1 40122748 OMULQIBGSWBQES-UHFFFAOYSA-N 430.468 4.398 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C1=O)c1ccc([N+](=O)[O-])cc1 409356325 MGNUHUULIUAFQR-PXNMLYILSA-N 447.812 4.076 5 40 IIBB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc([N+](=O)[O-])cc4)c(=O)c23)s1 9465320 HYHXGHWQFZKAJW-UHFFFAOYSA-N 426.479 4.042 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(OCc2ccc(F)cc2)cc1 10543794 ZPXBXZNVRYGOKQ-UHFFFAOYSA-N 430.457 4.100 5 40 IIBB O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1cccc([N+](=O)[O-])c1 11665544 MLVWKCDXOZAHAX-UHFFFAOYSA-N 437.419 4.014 5 40 IIBB O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 22907051 ZODINQBXVMKGCS-HXUWFJFHSA-N 425.872 4.371 5 40 IIBB COc1cc(OC)cc(-c2nnc(S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)O)o2)c1 408631017 BQDHFJMFDKVTKL-REZTVBANSA-N 443.437 4.188 5 40 IIBB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1 6232827 FJFOMXZIHIXXFR-FGEXJBCWSA-N 440.455 4.174 5 40 IIBB COc1ccc(CCNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1 9509626 PPWAZXVQVKTGDF-UHFFFAOYSA-N 427.482 4.059 5 40 IIBB O=[N+]([O-])c1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCCCC2)cc1 22852283 WLZDAFYSLMDWLM-INIZCTEOSA-N 425.470 4.240 5 40 IIBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223195283 PIMBGEPODXRDLO-MRXNPFEDSA-N 431.920 4.124 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)Oc1ccccc1 409328188 PVCIVRHNYTXFSB-HNNXBMFYSA-N 441.513 4.385 5 40 IIBB Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)c1 9062361 FARPADDJUMSPQN-UHFFFAOYSA-N 443.419 4.458 5 40 IIBB COc1ccc([C@]2(C)NC(=O)N(Cc3nc4ccccc4c4ccccc34)C2=O)cc1OC 9118670 PWZKIWYNZYFQLX-SANMLTNESA-N 441.487 4.372 5 40 IIBB O=C1c2ccccc2-c2nn(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c3cccc1c23 12524764 QVHZZOWHZWUSLN-UHFFFAOYSA-N 438.443 4.445 5 40 IIBB Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 16992546 DSKLMVMTCXIMKM-UHFFFAOYSA-N 447.520 4.242 5 40 IIBB CC(C)C(=O)N[C@@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl 27025445 NRWVWVKYXZMXMY-LLVKDONJSA-N 433.517 4.238 5 40 IIBB O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1Cl 100744979 ALTKAENICPQOPG-PZJWPPBQSA-N 446.850 4.031 5 40 IIBB CC[C@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260507397 KYRUKGDYAIDKRX-NHCUHLMSSA-N 447.557 4.043 5 40 IIBB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c(C)c1 8856402 IWIHDCWUESTGFV-RUZDIDTESA-N 430.460 4.219 5 40 IIBB O=C(O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccco1 9441207 VNLCZLSCNFJVTB-QGZVFWFLSA-N 445.225 4.487 5 40 IIBB O=C1[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 103155156 HREGPZMTQIRBRK-TVFCKZIOSA-N 449.246 4.361 5 40 IIBB COc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)c([N+](=O)[O-])c1 408580601 CZOUVEILGQTECO-UHFFFAOYSA-N 444.513 4.185 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(CC)cc1 2398132 HUFGTPKVDVCANJ-UHFFFAOYSA-N 427.508 4.273 5 40 IIBB O=c1c(C=C(Cl)Cl)c(O)[nH]c2ccc3[nH]c(O)c(C=C(Cl)Cl)c(=O)c3c12 16430921 NZWWNZUODMPRHV-UHFFFAOYSA-N 434.062 4.333 5 40 IIBB Cc1cccc(CSc2nnc(Nc3ccc([N+](=O)[O-])cc3)c(=O)n2-n2cccc2)c1 28535114 SUBHDRBMUKGDQM-UHFFFAOYSA-N 434.481 4.004 5 40 IIBB COc1ccc(NC(=O)COc2cccc(-c3noc(-c4ccc([N+](=O)[O-])cc4)n3)c2)cc1 33327493 BNYOHEQDJBTHRI-UHFFFAOYSA-N 446.419 4.338 5 40 IIBB O=C(Nc1ccccc1[N+](=O)[O-])C(=Cc1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-] 33745203 PUJVKUOYORLCSQ-UHFFFAOYSA-N 438.421 4.225 5 40 IIBB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223108514 HIOTYAGIJHSFBT-IBGZPJMESA-N 449.960 4.035 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1Cl 9064645 HSJFWJZYVJAMHL-UHFFFAOYSA-N 448.932 4.374 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 10728872 CEOPVOBTTQWPAR-LLVKDONJSA-N 427.240 4.159 5 40 IIBB Cc1csc(Sc2ccc(C(=O)NC[C@](C)(O)c3ccccc3)cc2[N+](=O)[O-])n1 72285030 NXBCIBDOZXLDDV-FQEVSTJZSA-N 429.523 4.148 5 40 IIBB Cc1ccc2nc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(n3cnc([N+](=O)[O-])n3)(C5)C4)sc2c1 100863211 PGQBAXISTLVJQF-SUXCYGLUSA-N 438.513 4.039 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 102759318 ZVQDMUNZKRPRMG-ACRUOGEOSA-N 449.850 4.299 5 40 IIBB O=C(C[C@@H]1Sc2ccccc2NC1=O)OCc1cc(=O)oc2ccc3ccccc3c12 3376636 IAMXTGRWHNWQGL-FQEVSTJZSA-N 431.469 4.493 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1F)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 8454260 FYRQYIFVYYLZPG-UHFFFAOYSA-N 429.408 4.016 5 40 IIBB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 9636246 OCJYBQMHRBHYBA-ZDUSSCGKSA-N 439.390 4.213 5 40 IIBB COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 205662935 CMHSITGKSDDYPG-UBKPWBPPSA-N 448.840 4.222 5 40 IIBB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 868703 GIBNDRZSALOFJO-UHFFFAOYSA-N 445.504 4.497 5 40 IIBB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc12 3239499 MDPBBBMXRIYQFO-UHFFFAOYSA-N 436.449 4.099 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1C[C@H]1CCCO1 9185533 QTTZWQUJQJEZAK-BEFAXECRSA-N 440.839 4.079 5 40 IIBB Cc1cc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)ccc1[N+](=O)[O-] 10186562 INWKRAKQKNWRJK-UHFFFAOYSA-N 432.411 4.302 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 13757839 ZZNCQVJBBNCZSD-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB Cc1ccc2nc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2c1 14269915 AQRRLSYLVWQOCJ-UHFFFAOYSA-N 441.538 4.240 5 40 IIBB Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cccc(Br)c1 17096157 BXJMRHQERDWRSW-UHFFFAOYSA-N 428.695 4.446 5 40 IIBB CCCc1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1 36619413 OPERIWRIDLTKQX-OAHLLOKOSA-N 430.468 4.143 5 40 IIBB COc1ccc(Cn2c(-c3ccccc3F)nc3oc4ccccc4c(=O)c3c2=O)cc1 2438197 TWOGWTRZYZBOST-UHFFFAOYSA-N 428.419 4.366 5 40 IIBB O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 8824583 RDTUXJXASBZIPR-FPYGCLRLSA-N 428.750 4.462 5 40 IIBB CCc1cccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)c1 12414806 CBEJEKVAGHONHD-UHFFFAOYSA-N 437.477 4.493 5 40 IIBB O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc(OCc2ccccc2)c1 17094395 CQMVFXKFKAAGFK-UHFFFAOYSA-N 425.441 4.440 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317313 ULICRZVNTFSHTJ-SNAWJCMRSA-N 443.784 4.167 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 408583105 RPYLPTCSCFLCEM-UHFFFAOYSA-N 442.419 4.022 5 40 IIBB CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1OC 6878548 NPPYHLHUJMVMPG-CYBMUJFWSA-N 427.486 4.001 5 40 IIBB CC(C)C[C@@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 9115503 ZFKJZYNJKIYHDQ-LJQANCHMSA-N 445.545 4.357 5 40 IIBB Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(S(=O)(=O)c2ccccc2)c(O)c1C 26786985 CBCQICPLTBSOGZ-UHFFFAOYSA-N 426.450 4.002 5 40 IIBB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223728639 QJZNOFYUCNMDMM-OAHLLOKOSA-N 449.960 4.035 5 40 IIBB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1 224109248 GGEXMRSCUHYMCP-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 224158459 BPWXCDUPNLPGTB-JOCHJYFZSA-N 437.540 4.312 5 40 IIBB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 2096070 XHTZXTLSBTZFAT-GOSISDBHSA-N 427.453 4.164 5 40 IIBB biogenic Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 13137110 RUGGFEKPAYTDOM-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 14273489 LHAKWAYYAAZJFN-UHFFFAOYSA-N 448.479 4.166 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)cc1 222546700 FPEDABOOTGZDLP-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB Cc1ccc(C)c(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 409028569 OZFFOIWOVUKMSM-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB Cc1ccc(C(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)cc1[N+](=O)[O-] 10186544 YNRSCSXWEGKSQK-UHFFFAOYSA-N 432.411 4.302 5 40 IIBB C[C@@H]1CCCN(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)C1 12699175 SSAGXAJRMYOMLE-CQSZACIVSA-N 428.489 4.423 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C 13980892 VQYFYQFPNMWLGY-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 16195933 KAYQBIUYHBBELR-BWWMBTDCSA-N 426.428 4.000 5 40 IIBB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccccc1[N+](=O)[O-] 225152883 MAQCNTJTEKJRMB-KRWDZBQOSA-N 441.503 4.143 5 40 IIBB Nc1c(Br)cc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1Br 409178279 GGJZFVQJNLLHJG-UHFFFAOYSA-N 430.052 4.059 5 40 IIBB CCC[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C(N)=O)C1 2089600 BUOBZGCBJIKLGO-LLVKDONJSA-N 446.485 4.129 5 40 IIBB Cc1nc2c3c4c(sc3n3c(SCc5ccccc5)nnc3n2n1)COC(C)(C)C4 2423317 PUCRDGHWTJHARP-UHFFFAOYSA-N 436.566 4.439 5 40 IIBB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1 2629604 VUJACQSZDKMBLW-UHFFFAOYSA-N 435.367 4.338 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 2745891 FAPWESYGTXHTQV-QFIPXVFZSA-N 440.415 4.433 5 40 IIBB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2Cl)CC1 14273438 ZGUIGPYGXVCRME-UHFFFAOYSA-N 444.919 4.258 5 40 IIBB Cc1ccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 408643339 AJKXSNPVIAZYEP-NSHDSACASA-N 427.240 4.159 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1[N+](=O)[O-] 409177987 IBXBRYFVXANHJB-CAZKKTPXSA-N 448.837 4.481 5 40 IIBB Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3ccccc3F)nc21 2362710 GLMYKOMEDKPIGL-UHFFFAOYSA-N 425.463 4.297 5 40 IIBB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 2353559 IJXUHCDSLSBTIH-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB Cc1cccc([N+](=O)[O-])c1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 10992508 PYDODVPZWZJJNP-UHFFFAOYSA-N 444.447 4.346 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(C(F)(F)F)c1 1671153 QERKRZJJGJXZMI-UHFFFAOYSA-N 444.265 4.373 5 40 IIBB COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CC[C@@H](C)C5)cc1 2398849 XHCUUZCAPNCJMQ-GFCCVEGCSA-N 436.566 4.412 5 40 IIBB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc(C)c2[N+](=O)[O-])cs1 9022426 KALSOJSZJLFTNA-UHFFFAOYSA-N 425.466 4.206 5 40 IIBB COc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 17195060 IFCYYYDLMBVLHO-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(F)c1 2411747 VGXQHUVWIBDSBE-UHFFFAOYSA-N 431.471 4.158 5 40 IIBB COc1cc(C(=O)O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])cc1OC 3352474 FAYXAPNMOLNTSW-SECBINFHSA-N 443.239 4.103 5 40 IIBB COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 40145668 NRQXVSIJAPHMLY-UHFFFAOYSA-N 448.906 4.010 5 40 IIBB O=C(N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3039675 JKRPPYKHUJKRCY-AWEZNQCLSA-N 434.619 4.008 5 40 IIBB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc([N+](=O)[O-])c1 3320417 MMMIQUWBVZUFMA-AWEZNQCLSA-N 432.477 4.404 5 40 IIBB CCC[C@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@@]12C(=O)N(c1ccc(F)cc1)C(=O)N=C2O 8974595 GTAWYQXMOVFEOI-XMSQKQJNSA-N 440.431 4.005 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12 9313346 QTTJYWUJBQKXDZ-ZJZGAYNASA-N 441.443 4.491 5 40 IIBB O=C(c1ccccc1)c1ccc(N2CCC(C(=O)Nc3ccc(O)cc3)CC2)c([N+](=O)[O-])c1 84519314 CLYMFGZANRHNOU-UHFFFAOYSA-N 445.475 4.387 5 40 IIBB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 223995925 VWWKGVLZYKNCDD-UHFFFAOYSA-N 443.506 4.370 5 40 IIBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 225137317 NQPXYSQOXXYZNE-HOTGVXAUSA-N 431.920 4.123 5 40 IIBB CCC[C@H](CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl 3357585 SZZPMNNRLWVFRU-LLVKDONJSA-N 429.256 4.352 5 40 IIBB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])cc1C 9673314 JXJPTDCTYUAOEM-UHFFFAOYSA-N 430.896 4.034 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 9699611 QHBXMNOTOVPRHP-LLVKDONJSA-N 446.312 4.003 5 40 IIBB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O 10187818 IWFVUZDMBOYYRG-UHFFFAOYSA-N 435.333 4.215 5 40 IIBB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 12573563 SPOGYZRLBJSGLS-UHFFFAOYSA-N 438.692 4.341 5 40 IIBB COc1ccccc1-c1cc(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)on1 12590606 MRTDWUYDJPKCPW-UHFFFAOYSA-N 428.876 4.234 5 40 IIBB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 29237666 WQWPRZDBOUWOBA-UHFFFAOYSA-N 448.479 4.448 5 40 IIBB CN(CCCCCc1cc(-c2ccccc2)n[nH]1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-] 40149283 LPBRDNAZVYLCPC-UHFFFAOYSA-N 442.541 4.238 5 40 IIBB O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Cl)cn1 95470761 VVBLHJJQVVLWOJ-UHFFFAOYSA-N 432.617 4.360 5 40 IIBB COc1cc(Cl)c([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408572653 RQHCUJNUHLKGJB-SFHVURJKSA-N 434.905 4.356 5 40 IIBB Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)o2)c([N+](=O)[O-])c1 409208605 DAEFNTLFEFJTCC-GIJQJNRQSA-N 444.465 4.399 5 40 IIBB CC[C@H](C)c1ccc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 16610520 SDTABXCMXQPYSH-INIZCTEOSA-N 431.920 4.489 5 40 IIBB CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)Sc2c1nc(C1CCCCC1)n2C(C)=O 16807229 GGNQDCZAMWKUFU-UHFFFAOYSA-N 427.486 4.320 5 40 IIBB COc1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1-c1ccc(CO)o1 20142764 MOLYIGMRQUSFBX-UHFFFAOYSA-N 437.452 4.208 5 40 IIBB C[C@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N1CCN(Cc2ccccc2)CC1 25394458 WCKHKPAZSWBHBF-HNNXBMFYSA-N 442.566 4.030 5 40 IIBB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1 409168582 NAJJMXJWZGEYSQ-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 17097458 SXIZIZLUOFASEG-IZZDOVSWSA-N 431.448 4.413 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1[N+](=O)[O-] 856413 WSFKYHZMGILASZ-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc([N+](=O)[O-])c1 8782302 YJSYYYOINYZZAK-HSZRJFAPSA-N 436.851 4.256 5 40 IIBB CCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)ccc1OCC(=O)N(C)C 16409223 HTQNSZWTMQAZHM-UXBLZVDNSA-N 427.482 4.241 5 40 IIBB Cn1c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)nnc1-c1ccccc1Cl 48325105 WBCBGNUYPLEJPG-UHFFFAOYSA-N 428.861 4.386 5 40 IIBB Cc1nn(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)c(C)c1Cl 89520877 BGKKGPRIUYVRBP-UHFFFAOYSA-N 443.843 4.274 5 40 IIBB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OC(C)=O 214902613 DJHGBRDVSMTWJP-YBFXNURJSA-N 442.449 4.155 5 40 IIBB Cc1ccccc1NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408737238 MRJDLLIDJKZMID-JOCHJYFZSA-N 433.464 4.379 5 40 IIBB COc1cc2c(cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1)oc1ccccc12 8778899 CCHIIZODVCSFPT-UHFFFAOYSA-N 428.422 4.312 5 40 IIBB COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N=C1O 13942097 ZEPIYVFXAGRYSW-BOPFTXTBSA-N 432.479 4.390 5 40 IIBB O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 15972399 LXLYGQMNQNVYNM-RHQSAMMMSA-N 443.459 4.096 5 40 IIBB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 408602504 BZLWPMSYOJEWRM-NRFANRHFSA-N 449.488 4.348 5 40 IIBB COC(=O)C(=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1)C(=O)OC 409086094 QDBZSWLKAIGDRR-UHFFFAOYSA-N 425.315 4.135 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)c1ccc([N+](=O)[O-])cc1 409358566 LVMMKIQZHZKMEP-PXNMLYILSA-N 447.812 4.076 5 40 IIBB COc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-] 6142804 ZMJVPGGRABJGAV-UHFFFAOYSA-N 444.465 4.306 5 40 IIBB COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1[N+](=O)[O-] 9126144 SCYHCRPCDTVRDR-UHFFFAOYSA-N 432.738 4.071 5 40 IIBB Cc1ccc(NC(=O)CN(C)C(=O)CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)cc1 9220423 UBWWVDLINDBYKO-UHFFFAOYSA-N 447.495 4.156 5 40 IIBB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 14342571 NFJUHRQSBDKVOT-UHFFFAOYSA-N 439.475 4.167 5 40 IIBB COc1ccc(N(C)C(=O)c2cc(C(=O)N(C)c3ccc(OC)cc3)cc([N+](=O)[O-])c2)cc1 59520230 BHPPCDBRSNPMAD-UHFFFAOYSA-N 449.463 4.165 5 40 IIBB CC(C)NC(=O)c1ccc(N2CCO[C@H](c3ccc(Br)cc3)C2)c([N+](=O)[O-])c1 84620610 SYFHTEBYYOAWFN-IBGZPJMESA-N 448.317 4.073 5 40 IIBB O=C(O)/C(=C/c1cc([N+](=O)[O-])cc(Br)c1O)Sc1nc2ccccc2o1 408635351 ZSCSLKCSGJTSSM-MLPAPPSSSA-N 437.227 4.422 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 102736757 ZZNCQVJBBNCZSD-HBMCJLEFSA-N 449.850 4.299 5 40 IIBB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 224759160 QAQMVKNBDYYSBR-UHFFFAOYSA-N 440.477 4.020 5 40 IIBB COc1ccc([C@H](CNC(=O)CSc2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1 9222559 QOQPBVOIHXTNSJ-NRFANRHFSA-N 429.542 4.039 5 40 IIBB C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCSc2cc(Cl)ccc2Cl)C1=O 9872883 OQJUETIVAAKCMO-GOSISDBHSA-N 440.308 4.461 5 40 IIBB Cc1c(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-] 220252992 NEGDJPUHEWHSPM-LLVKDONJSA-N 446.312 4.003 5 40 IIBB COc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F 8684965 HNZJOXPOTZEPRX-NSHDSACASA-N 443.834 4.317 5 40 IIBB Cc1ccc(NC(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)c([N+](=O)[O-])c1 9137590 BEWHXSDIBWHBBO-UHFFFAOYSA-N 447.658 4.424 5 40 IIBB O=C1OC(c2ccccc2[N+](=O)[O-])=N/C1=C\c1cc(Br)c(Br)o1 16449458 FGQVLRBVDLEBBY-POHAHGRESA-N 442.019 4.057 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)N[C@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 16943795 CJXKGAKWCUXQGB-MRXNPFEDSA-N 433.726 4.066 5 40 IIBB O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1Cl 28628561 UHAXNTKXHILPLR-ISQHLFTMSA-N 430.847 4.125 5 40 IIBB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1 4839871 OVONQLQQZREMEG-UHFFFAOYSA-N 425.485 4.388 5 40 IIBB O=C1N/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccc(F)cc1 9846668 AJQHVQMRABQQDH-ODLFYWEKSA-N 434.383 4.014 5 40 IIBB C[C@H](c1nc(C(C)(C)C)no1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12522589 UCUDZBPSJQYZBW-GFCCVEGCSA-N 427.427 4.177 5 40 IIBB CC(=O)N1CCc2cc(NC(=O)CNc3cc([N+](=O)[O-])ccc3Nc3ccccc3)ccc21 15333174 QNRDDOKOGIVUNM-UHFFFAOYSA-N 445.479 4.298 5 40 IIBB O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1cccc(Oc2ccccc2)c1 33546327 IODZEZVHOYVJIR-UHFFFAOYSA-N 432.480 4.148 5 40 IIBB CC[C@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222532023 PNICJUMWVAVVJF-LJQANCHMSA-N 433.530 4.210 5 40 IIBB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1cc([N+](=O)[O-])ccc1Cl 2635552 MWHOKVXRQPVNGP-UHFFFAOYSA-N 439.855 4.471 5 40 IIBB O=C(CSc1ncnc2nc[nH]c12)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 13572670 FIOKZQMPSCAFLR-UHFFFAOYSA-N 438.494 4.143 5 40 IIBB CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1 39768559 NZFWBSTZNCNVNW-UHFFFAOYSA-N 425.470 4.350 5 40 IIBB C[C@@H](c1nc(C(C)(C)C)no1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12522590 UCUDZBPSJQYZBW-LBPRGKRZSA-N 427.427 4.177 5 40 IIBB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 13452152 WCGATRGVQKWDNY-UHFFFAOYSA-N 446.488 4.084 5 40 IIBB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1Cl)C(c1ccc([N+](=O)[O-])cc1)=NN2c1ccccc1 18117736 ALTKAENICPQOPG-FPOVZHCZSA-N 446.850 4.031 5 40 IIBB Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 79065677 KWAQAJPJOWQNNW-OAHLLOKOSA-N 431.514 4.027 5 40 IIBB O=C(Nc1nc2n(n1)[C@@H](c1ccccc1)C=C(c1ccccc1)N2)c1cccc([N+](=O)[O-])c1 100872389 NKCZYSJETQYJNE-OAQYLSRUSA-N 438.447 4.495 5 40 IIBB COc1ccc(-c2nc3oc4cc(OC)ccc4c(=O)c3c(=O)n2-c2ccccc2)cc1 2205272 QTBYSASOGNAVFU-UHFFFAOYSA-N 426.428 4.176 5 40 IIBB COc1cc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc(OC)c1 9467908 PNRYGNWEQJJAIE-UHFFFAOYSA-N 429.454 4.156 5 40 IIBB CCOc1ccc(C(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1OCC 11757753 RFYSNLFMKLLANH-UHFFFAOYSA-N 429.498 4.137 5 40 IIBB CN(C)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1 12140802 HRWPKLZYBKHRRN-UHFFFAOYSA-N 449.330 4.175 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCCCC2)c1 34882324 HSTVKHKRHFPCKR-UHFFFAOYSA-N 431.514 4.075 5 40 IIBB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)c1 224137174 MHKYLCWBHPEBIM-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB COc1cc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)c(C)cc1[N+](=O)[O-] 8691244 IBCFDRCXDOTMOO-UHFFFAOYSA-N 440.477 4.339 5 40 IIBB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1 12413678 IWCBMCIUFNINCF-UHFFFAOYSA-N 429.454 4.088 5 40 IIBB CN(C)[C@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1Cl 12749460 RGUAPDRLPLAMLG-HSZRJFAPSA-N 433.939 4.227 5 40 IIBB O=C(NC(=S)NNc1ccc([N+](=O)[O-])cc1)c1cccc2c(Br)cccc12 14270410 YLSGHCJFTYBXDI-UHFFFAOYSA-N 445.298 4.142 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1 2403112 RVSHAXBUAZBZIX-UHFFFAOYSA-N 427.508 4.327 5 40 IIBB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc([N+](=O)[O-])o1 3226425 ZPSCJKZAOZEGMN-UHFFFAOYSA-N 441.206 4.168 5 40 IIBB Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 8871126 NVEPDCFQDIQZSI-UHFFFAOYSA-N 441.491 4.367 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 13981742 ZRFGPRILZYCDTA-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 17101910 TUWSGVUSPQGABZ-UHFFFAOYSA-N 438.311 4.408 5 40 IIBB CCc1nc(S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)O)n[nH]1 408631567 KJWJAFDLIJXVFY-BOPFTXTBSA-N 426.454 4.072 5 40 IIBB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 408838266 DADSNWQAUMXNAA-SFQUDFHCSA-N 448.387 4.150 5 40 IIBB O=C1C[C@@H](c2ccccc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 2332009 SWDUQTIMLPCAJZ-INIZCTEOSA-N 431.477 4.238 5 40 IIBB Cc1ccc(CNc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)cc1 9313212 SUBZJVHNHBZNAP-UHFFFAOYSA-N 432.528 4.347 5 40 IIBB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl 9511238 JAKZTBGAQCAUQR-UHFFFAOYSA-N 449.891 4.135 5 40 IIBB O=C(O)[C@@H]1CS[C@@H](c2cc([N+](=O)[O-])ccc2OCc2c(Cl)cccc2Cl)N1 12428390 AKOMSGJNEOMXLN-HOCLYGCPSA-N 429.281 4.269 5 40 IIBB COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)NC2CCCCC2)c1C 13424290 IZAIYFCZPRMNEK-UHFFFAOYSA-N 445.497 4.066 5 40 IIBB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1 16384469 URNWIYHTGNPTNG-UHFFFAOYSA-N 448.671 4.380 5 40 IIBB COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H]3c4ccccc4C=NN3[C@H]2C(=O)c2ccccc2)cc1 248178857 BXQZNEAZIRJQPO-UARRHKHWSA-N 427.460 4.080 5 40 IIBB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 409219099 NFQRASHCIZKHPH-YXHQGMJNSA-N 430.438 4.233 5 40 IIBB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O 409236265 FXMPELYPIDWJRG-CXUHLZMHSA-N 436.251 4.393 5 40 IIBB COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)c(C)nc32)c1 2254016 QUVMSPVJFWOADW-UHFFFAOYSA-N 443.507 4.265 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1cccc(Cl)c1 8810265 FNJGQWYPNXMGTH-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl)c1cccc([N+](=O)[O-])c1 9443598 LBYZCMRAGMJCON-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1F 9509584 BTJHQWKAWCSAQG-HNNXBMFYSA-N 443.859 4.017 5 40 IIBB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223685139 DABFDZXUKIQBOZ-OAHLLOKOSA-N 449.960 4.035 5 40 IIBB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 2198502 YMIXABFTXPAWDV-UHFFFAOYSA-N 435.417 4.088 5 40 IIBB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] 6446369 YXRJQJJVNUWXLK-UHFFFAOYSA-N 445.504 4.497 5 40 IIBB CCCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257354 HPALCXLLNGHAEX-UHFFFAOYSA-N 444.875 4.424 5 40 IIBB COc1ccc(N2C(=O)N[C@@H](c3ccc([N+](=O)[O-])cc3)C(C(=O)OC(C)C)=C2C)cc1 32665952 KDKWNFQLLTUBMZ-FQEVSTJZSA-N 425.441 4.100 5 40 IIBB O=[N+]([O-])c1cccc(CS(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)c1 44904806 IWLMGBGWHYQUOS-UHFFFAOYSA-N 435.354 4.254 5 40 IIBB COc1ccc(S(=O)(=O)N(C)c2cc([N+](=O)[O-])ccc2Cl)c(Cl)c1Cl 224630757 UDYLEOULTZKCOF-UHFFFAOYSA-N 425.677 4.389 5 40 IIBB O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1c(-c2ccccc2)[nH]c2ccccc12 10386740 DETSCWWSUHJHON-UHFFFAOYSA-N 425.400 4.222 5 40 IIBB Cc1sc(NC(=O)CSc2ccc([N+](=O)[O-])cc2)c(C(N)=O)c1-c1ccccc1 32776936 HVCNIAZQBSMNDQ-UHFFFAOYSA-N 427.507 4.461 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408640877 KCQZFGCYDSYKFI-MRXNPFEDSA-N 447.447 4.387 5 40 IIBB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3[N+](=O)[O-])C2=O)c(C)c1 409374047 JOZMDAACEJWXJD-LICLKQGHSA-N 425.466 4.195 5 40 IIBB O=C1S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(=O)N1Cc1ccc(Cl)cc1 214193980 GESOYJBGKWIUCD-MKMNVTDBSA-N 435.801 4.099 5 40 IIBB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 408684221 NBBJRBANMYRDGJ-QFIPXVFZSA-N 437.473 4.201 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nc(=O)c2c3c(sc2[nH]1)CCCC3 6302303 LETOVCGNRNZZOX-NSHDSACASA-N 444.538 4.199 5 40 IIBB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 16194516 VZOLAWKELIUAMB-FARCUNLSSA-N 436.295 4.272 5 40 IIBB O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CCC(CCc2ccc(O)cc2)CC1 32882789 SOKWYVGHDWFUGQ-UHFFFAOYSA-N 437.540 4.388 5 40 IIBB O=C(Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 101192152 WZMILAFICWEDHC-UHFFFAOYSA-N 430.372 4.349 5 40 IIBB Cc1ccc(S(=O)(=O)N2CCC(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1 107261329 JQDQWISIXIJRML-UHFFFAOYSA-N 429.542 4.072 5 40 IIBB Cc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NC2CCCCC2)c1 224707241 WOVMZKFFQPLHKU-IBGZPJMESA-N 437.540 4.312 5 40 IIBB CC(C)(C)c1ccc(OCCCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 5688277 OMAHHVKNHKRKHW-UHFFFAOYSA-N 425.529 4.400 5 40 IIBB CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 9008775 PRAVMSFPXRPZKR-JBXUNAHCSA-N 440.503 4.137 5 40 IIBB O=C(Nc1ccccc1)C(Sc1nc2cc([N+](=O)[O-])ccc2[nH]1)C(=O)Nc1ccccc1 101362312 NHIBJLWIVVLXMX-UHFFFAOYSA-N 447.476 4.209 5 40 IIBB Cc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)cc1 409316386 YROHEUWMSJNKMW-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB Cc1ccccc1-n1c2nc3ccccc3nc2c2c(=O)n(C[C@H]3CCCO3)c(C)nc21 2250007 STWSIBOFYUUMTQ-QGZVFWFLSA-N 425.492 4.079 5 40 IIBB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2Cl)CC1 8832520 FPVFWBILVTZOAG-UHFFFAOYSA-N 444.919 4.258 5 40 IIBB O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9450557 OJUAQVHEUNZSGP-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB CC(C)CC(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1 39742351 HUGIXIZONOJNFC-UHFFFAOYSA-N 425.470 4.350 5 40 IIBB O=C(c1ccccc1)c1ccc(N2CCC(C(=O)Nc3nccs3)CC2)c([N+](=O)[O-])c1 40149350 WUFNWGNDHBCNQL-UHFFFAOYSA-N 436.493 4.137 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 9016010 DFSSAJZMMZWLGA-NRFANRHFSA-N 427.416 4.463 5 40 IIBB O=C(COC(=O)[C@H](CC(=O)c1ccccc1)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 9371659 WAQXUYFTMRLMTR-NRFANRHFSA-N 432.432 4.074 5 40 IIBB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18212233 LRTXWKMPYITVEG-VABKMULXSA-N 443.459 4.263 5 40 IIBB CCOc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1[N+](=O)[O-] 32127256 PQVINRDUISMUKF-UHFFFAOYSA-N 438.469 4.029 5 40 IIBB COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)c(C)nc21 2251080 FFLIMAIAJGLZLG-UHFFFAOYSA-N 447.926 4.341 5 40 IIBB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 13141657 XPDMATZHYASFOM-INIZCTEOSA-N 428.247 4.434 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1cccc(Cl)c1 102710431 NFJLOKYKERBPCB-HBMCJLEFSA-N 449.850 4.299 5 40 IIBB CC[C@H](C(=O)Nc1cccc(Cl)c1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535866 FMYICAMHJSVMRT-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB Cc1nn([C@@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-] 2731620 SRZFAVIQPVJXND-LBPRGKRZSA-N 444.908 4.202 5 40 IIBB COCCCN(C(=O)COc1ccc([N+](=O)[O-])cc1)c1nc(-c2ccccc2)cs1 6904373 UOTPVTFALWRYOS-UHFFFAOYSA-N 427.482 4.167 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 13593312 NHQIVFXMURBVAS-RZTXVSJASA-N 445.450 4.110 5 40 IIBB Cc1ccc(-c2csc(NC(=O)COC(=O)c3cc([N+](=O)[O-])ccc3Cl)n2)cc1 23552121 CKHVDMXZEPQUCZ-UHFFFAOYSA-N 431.857 4.476 5 40 IIBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 222509030 PZASPXBIYGFQOV-IBGZPJMESA-N 431.920 4.123 5 40 IIBB O=C(Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Cl)c1cccc(Br)c1 72229299 WLFSRACYFCRQFQ-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101092696 UEWFDSYOPMVXMZ-VSKRKVRLSA-N 447.422 4.093 5 40 IIBB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 223078951 YYJHMHJOQHUCDQ-RTWAWAEBSA-N 438.509 4.259 5 40 IIBB O=[N+]([O-])c1cccc([C@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)c1 22408068 ZYGNSZVOMJIKNX-HXUWFJFHSA-N 431.310 4.008 5 40 IIBB CC[C@H](C(=O)Nc1ccccc1C(C)C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222537751 HIXJADCMWZZQMH-LJQANCHMSA-N 433.530 4.210 5 40 IIBB COc1ccc(Br)cc1[C@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1 408566294 FGMJOBWATMXSDW-KRWDZBQOSA-N 449.330 4.457 5 40 IIBB CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 9300996 PNUZXEFYCZXCBH-GOSISDBHSA-N 444.900 4.412 5 40 IIBB COc1ccc(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)c2ccccc2)cc1OC 9548521 CVNAEUZUZIWESV-UHFFFAOYSA-N 434.448 4.414 5 40 IIBB Cc1cccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn23)c1C 9829060 GCPYYAYTGNCENM-UHFFFAOYSA-N 434.481 4.047 5 40 IIBB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 17099476 IGFDDXNCYBOHPS-UHFFFAOYSA-N 435.436 4.022 5 40 IIBB Cc1c(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12 100764924 AWLOHOKCXNGHMM-YESZJQIVSA-N 437.492 4.029 5 40 IIBB Cc1ccc(NC(=O)[C@H](NC[C@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 12599904 KISILZSJGINQGN-FDDCHVKYSA-N 433.464 4.013 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 12821834 ZZNSQARPAYOEFB-UHFFFAOYSA-N 433.464 4.248 5 40 IIBB O=C(c1ccc([N+](=O)[O-])cc1)c1noc(-c2cccs2)c1S(=O)(=O)c1ccccc1 16491574 ZQLZHZIKYSZLQE-UHFFFAOYSA-N 440.458 4.375 5 40 IIBB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 34859943 XNWGEOWRIOIORK-UHFFFAOYSA-N 438.465 4.330 5 40 IIBB COc1ccccc1Nc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1cccc(NC(C)=O)c1 58217168 MVVNPXNJBKZZJQ-UHFFFAOYSA-N 449.467 4.356 5 40 IIBB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408640488 IXGBDRJOPGYXRO-SNVBAGLBSA-N 438.665 4.002 5 40 IIBB O=C(CCC(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1cccc([N+](=O)[O-])c1 2078152 KIJGLCAJRNOMFZ-UHFFFAOYSA-N 432.432 4.466 5 40 IIBB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)Nc1nc2ccc([N+](=O)[O-])cc2s1 2636181 NWYPNPIVNFTHMP-UHFFFAOYSA-N 443.456 4.337 5 40 IIBB CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 224359470 AYXPGBBYYJHMSG-UHFFFAOYSA-N 425.466 4.062 5 40 IIBB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 10218909 QHXZWBMDMULBSB-UHFFFAOYSA-N 449.485 4.050 5 40 IIBB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCCC1 12549044 GQJSKPCYURQISH-CQSZACIVSA-N 444.871 4.037 5 40 IIBB C[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1)c1ccccc1Br 12580789 PQLCVQIXJULCCK-SNVBAGLBSA-N 448.302 4.118 5 40 IIBB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC)OCO3 13503599 WTAJYPYZSWDBQW-UHFFFAOYSA-N 441.465 4.174 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 16226981 NDZOPIAFILCWNA-MYNGYRLFSA-N 426.428 4.000 5 40 IIBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223227894 KAFJUPKPPAXVMF-HXUWFJFHSA-N 425.529 4.168 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)cc1 408677211 BANBFBMNLYKKTB-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB C[C@@H]1CCCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 16044607 QZQDZJKJPWQGDF-RDTXWAMCSA-N 438.513 4.030 5 40 IIBB O=[N+]([O-])c1cccc([C@H]2SCCN2S(=O)(=O)c2ccc3cccc4c3c2CC4)c1 855113 LALOCMSJIAJXBE-OAQYLSRUSA-N 426.519 4.283 5 40 IIBB COc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cn3)n2-c2ccccc2)cc1OC 1093847 LAIALCNKOWSGNC-UHFFFAOYSA-N 435.465 4.406 5 40 IIBB O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359728 YHLHBJQNBGKMKM-UHFFFAOYSA-N 448.866 4.327 5 40 IIBB C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)n1cnc2ccc([N+](=O)[O-])cc2c1=O 3260611 VCURLHIXEGMUNC-MRVPVSSYSA-N 441.658 4.465 5 40 IIBB Cc1c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-] 9227389 QKLHNBNXSGXZNL-UHFFFAOYSA-N 449.504 4.004 5 40 IIBB COCc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12 12417973 FGGIQRNCBSEHSA-UHFFFAOYSA-N 449.492 4.206 5 40 IIBB NC(=O)c1ccc(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 15962982 TUMZCYRXUQETSG-UHFFFAOYSA-N 449.532 4.057 5 40 IIBB CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@H](C)c2nc(-c3cccnc3)no2)CC1 32901406 ZXVUWTHNZAIQKE-OAHLLOKOSA-N 437.456 4.194 5 40 IIBB CCOC(=O)c1cc(C(=O)Nc2ccccc2NC(=O)c2cccs2)cc([N+](=O)[O-])c1 58309526 RNENOIHVLFTJRA-UHFFFAOYSA-N 439.449 4.338 5 40 IIBB O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccccc1 102750487 KFNBYDOZONUQFI-PWRODBHTSA-N 449.850 4.299 5 40 IIBB Cc1c(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-] 220434317 IXMTZIDVGNAESB-LLVKDONJSA-N 446.312 4.003 5 40 IIBB CCOC(=O)c1cccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c1 8871223 ASIMPVXRDRCWQS-UHFFFAOYSA-N 428.448 4.237 5 40 IIBB O=C1N/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1Cc1ccccc1F 9846157 IXDURHYYXUVCTQ-ODLFYWEKSA-N 434.383 4.014 5 40 IIBB CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 12377822 ZHDLFINGLXNBNK-SFHVURJKSA-N 430.917 4.297 5 40 IIBB C[C@H]1CCCN(C(=O)CSc2ncnc3c(-c4ccc([N+](=O)[O-])cc4)nsc23)C1 13511049 XKFRTYIAKMMINL-LBPRGKRZSA-N 429.527 4.012 5 40 IIBB CC(C)(C)NS(=O)(=O)c1ccc(Nc2cccc(CN3CCCC3)c2)c([N+](=O)[O-])c1 32911766 FQWVJTWUFOUGOL-UHFFFAOYSA-N 432.546 4.011 5 40 IIBB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 408780630 GRINXACQOXKYLC-UHFFFAOYSA-N 433.530 4.150 5 40 IIBB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@H]12 409178027 GAIUUFGQHJXMOR-LQDNNDEMSA-N 428.419 4.305 5 40 IIBB O=C(COc1ccc(Cl)cc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2 9404521 WJURRQPJJWUGGM-UHFFFAOYSA-N 430.873 4.198 5 40 IIBB Cc1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 15676036 OFRROZNHFKWTIB-IBGZPJMESA-N 445.439 4.008 5 40 IIBB biogenic,in-vitro Cc1cc(C)c(NC(=O)CNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 32829040 JNNYMXRALKNFSU-UHFFFAOYSA-N 426.351 4.498 5 40 IIBB COc1ccc(CCNC(=O)c2ccc(COc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1 1083466 MLUYNJNUALPEEA-UHFFFAOYSA-N 430.844 4.401 5 40 IIBB COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1 2651433 UIIUXXJFXUPLSK-UHFFFAOYSA-N 431.495 4.466 5 40 IIBB aggregator CCC[C@@H](CNC(=O)COC(=O)c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1Cl 3357583 SZZPMNNRLWVFRU-NSHDSACASA-N 429.256 4.352 5 40 IIBB Cc1cc(SCC(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2ccccc12 6182932 GDPQRQZZVCYOSR-CQSZACIVSA-N 425.466 4.114 5 40 IIBB COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)c2ccccc12 12994623 RKQCECLDIMXOIA-INIZCTEOSA-N 433.464 4.248 5 40 IIBB CCOc1cc(C(=O)OCc2cc(=O)oc3cc(CC)ccc23)c([N+](=O)[O-])cc1OC 19473258 JXHRWBWUJXNHCN-UHFFFAOYSA-N 427.409 4.028 5 40 IIBB O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 21004241 OANCUCAXCCPCAI-UHFFFAOYSA-N 446.463 4.050 5 40 IIBB COC(=O)c1c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CC[C@H](C(C)(C)C)C2 845130 ONGGCQFIGCVCSN-ZDUSSCGKSA-N 448.545 4.046 5 40 IIBB COc1cc(-c2noc(-c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)cc(OC)c1OC 8586995 QNYONGKJRQMCIP-UHFFFAOYSA-N 440.456 4.328 5 40 IIBB C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)c1ccc2c(c1)CCC2 11278243 ASRQWPJQWSRAGQ-QGZVFWFLSA-N 425.484 4.458 5 40 IIBB CN(C)c1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 248059900 PRAVMSFPXRPZKR-CXSMSNRLSA-N 440.503 4.137 5 40 IIBB COCCN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O 409135285 UEEVICFZMDUCGE-UDWIEESQSA-N 437.477 4.281 5 40 IIBB Nc1c(Br)cc(C(=O)OCc2cccc([N+](=O)[O-])c2)cc1Br 409184046 WFYKMWWMXKLCHL-UHFFFAOYSA-N 430.052 4.059 5 40 IIBB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)c3ccc([N+](=O)[O-])o3)nc12 9829776 HMJKLYUUIGDBPT-UHFFFAOYSA-N 440.437 4.057 5 40 IIBB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1 12603994 ZKKQIFZQVGGRGU-UHFFFAOYSA-N 447.495 4.192 5 40 IIBB O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 18017395 HAGKYBLGGYNCRW-UHFFFAOYSA-N 425.872 4.466 5 40 IIBB COc1ccc(OC)c2c1CN(c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])C[C@H]2O 21674327 MZKJVKCKMVUFON-CQSZACIVSA-N 432.782 4.338 5 40 IIBB COc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Br 408570976 MMUVIRGWUYHLAZ-QGZVFWFLSA-N 449.330 4.457 5 40 IIBB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)c2ccccc21 9287197 ZQAKKGYBVRWQHD-HKWRFOASSA-N 438.443 4.201 5 40 IIBB CCOc1cc(C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OCC(C)C 16143582 NNBOEPZKCUPHTO-UHFFFAOYSA-N 446.500 4.018 5 40 IIBB C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccccc2)cs1 16609628 ACRHZYXIQZYRMS-AWEZNQCLSA-N 425.470 4.342 5 40 IIBB Cc1cccc(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 22278856 XVTIYOIDGKSCQP-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB Cc1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 727674 IGSHCNOXDQDJDQ-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB CC(=O)Nc1cccc(O[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 836686 MGDAISXMRDTJAE-MRXNPFEDSA-N 446.674 4.058 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 2639972 QHLHBNNTEUEFBY-CQSZACIVSA-N 448.431 4.411 5 40 IIBB aggregator COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cccc([N+](=O)[O-])c1 3320420 MMMIQUWBVZUFMA-CQSZACIVSA-N 432.477 4.404 5 40 IIBB CCc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12 10166316 HPARCALJEOQXME-UHFFFAOYSA-N 430.917 4.383 5 40 IIBB Cc1ccc(-c2noc([C@@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 12536542 AGTCFBROPYPZJP-OAHLLOKOSA-N 427.892 4.490 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 14154386 YAQBEAJYHPYSEJ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccccc1NC(=O)COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1 33325095 GEHALAUAJGBUOK-UHFFFAOYSA-N 446.419 4.338 5 40 IIBB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223685189 DABFDZXUKIQBOZ-HNNXBMFYSA-N 449.960 4.035 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 225495886 GICXDTZHAALLIX-WIYYLYMNSA-N 425.529 4.168 5 40 IIBB Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1Cc1ccccc1 3309728 WPJMYENVVJSOTI-UHFFFAOYSA-N 446.492 4.113 5 40 IIBB COc1ccc(-n2c(SCC(=O)c3cccc([N+](=O)[O-])c3)nnc2-c2cccnc2)cc1 16789457 LGKIYJGUCNZUGR-UHFFFAOYSA-N 447.476 4.221 5 40 IIBB Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 17098382 AHKINNZNKPFWDA-UHFFFAOYSA-N 433.449 4.233 5 40 IIBB O=C(CCCSc1nc2ccccc2s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 25387420 SHDYXESOPOIBNY-UHFFFAOYSA-N 442.566 4.426 5 40 IIBB Cc1ccccc1-n1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cccnc1 3243018 KYATWBCHPPGZMJ-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(OC[C@@H]2CCCO2)c1 12536964 QFYGWGKKGSYRIZ-FQEVSTJZSA-N 428.488 4.351 5 40 IIBB CC[C@H](C)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 19636465 GJPFEBMPKMWXCZ-HNNXBMFYSA-N 442.541 4.072 5 40 IIBB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 409027185 BRHCUIFUDXZKFK-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 2404318 UHQUGKWKSXBEGR-SFHVURJKSA-N 448.460 4.173 5 40 IIBB CC(=O)Nc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1 6177607 WJGRKDJAVLBEJA-UHFFFAOYSA-N 435.444 4.097 5 40 IIBB CC(=O)Nc1ccc2c(COC(=O)c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc(=O)oc2c1 9439420 NYYMUWPZQCNKGZ-UHFFFAOYSA-N 448.387 4.277 5 40 IIBB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 59418751 MEMZBGHAQFNLRH-YQORSWRPSA-N 430.847 4.342 5 40 IIBB C[C@@H]1CCC[C@]2(C)C[C@@H]3OC(=O)[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@@H]3C=C12 16031058 BZUHGFUCNPLPKX-LJPCKXNNSA-N 439.556 4.031 5 40 IIBB biogenic COC(=O)c1ccc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1 20412337 HGXRCELOOQZCLC-UHFFFAOYSA-N 440.481 4.234 5 40 IIBB CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(C)c(F)c1 9507776 RIOSVPQVPTVRIV-INIZCTEOSA-N 439.896 4.186 5 40 IIBB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 17096578 ZGTZJFHOOGXUSA-AWEZNQCLSA-N 429.542 4.478 5 40 IIBB CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)cc1 96398865 HJINIVOPIKGJFZ-PXLXIMEGSA-N 442.427 4.499 5 40 IIBB COc1ccc(Cc2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)cc1OC 9489321 QBIHIVZDLRNBGK-UHFFFAOYSA-N 449.872 4.214 5 40 IIBB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1[N+](=O)[O-] 17096733 CGMJXZIRYDAEKC-UHFFFAOYSA-N 430.052 4.381 5 40 IIBB Cc1sc(C(=O)N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)cc1[N+](=O)[O-] 24970192 KKLMHKHSSRKHCH-UHFFFAOYSA-N 446.529 4.185 5 40 IIBB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)no1 9159817 FFFRFYPKCIYMLL-GOSISDBHSA-N 437.795 4.401 5 40 IIBB O=[N+]([O-])c1ccc([C@@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)cc1 22408065 PQORCMRJNBIPMN-FQEVSTJZSA-N 431.310 4.008 5 40 IIBB CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 36550272 NHQIVFXMURBVAS-UWUFEASWSA-N 445.450 4.110 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 43732325 KREHSFWSVJADLV-LQNXUBFPSA-N 433.489 4.032 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3[C@H](C)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3[N+](=O)[O-])cc2)cc1 408566097 MTVDOZZVTKARKV-KFYFGDLISA-N 443.503 4.142 5 40 IIBB C[C@H](OC(=O)COc1cccc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 8824540 RMBIDQJJWQVZGK-ZDUSSCGKSA-N 428.828 4.351 5 40 IIBB COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)c(OC)c1 8834529 WMSZQWHXEXBCTE-UHFFFAOYSA-N 443.507 4.347 5 40 IIBB C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)c1ccc2c(c1)CCC2 11278240 ASRQWPJQWSRAGQ-KRWDZBQOSA-N 425.484 4.458 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878260 XGTCFCRVHGGFQH-UHFFFAOYSA-N 428.901 4.334 5 40 IIBB CCc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c([N+](=O)[O-])c2)C1 408639649 GNNBCDZUIHORNZ-AWEZNQCLSA-N 446.301 4.220 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)ccc1Cl 408703636 VEKHKUZJBRKYGM-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 1898976 CALPIEYTFRCFCO-HXUWFJFHSA-N 440.427 4.201 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)ccc1OC 2404407 MWGLJVMZITXIQH-CQSZACIVSA-N 429.480 4.272 5 40 IIBB CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(c1cc(C)on1)C3=O 10233024 TULCKWKWRCUXFT-FQEVSTJZSA-N 431.404 4.310 5 40 IIBB O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 11017144 IWOZOFILCNHJHS-UHFFFAOYSA-N 444.444 4.016 5 40 IIBB CN(C)CCCN(C(=O)CSc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1 12342177 LMELLPRRVLZIIC-UHFFFAOYSA-N 448.545 4.421 5 40 IIBB Cc1sc2ncn3c(SCC(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)nnc3c2c1C 12491094 UXAJTJVKCZPSNG-UHFFFAOYSA-N 448.917 4.248 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 225529622 LWAONECDPMCCJH-GHTZIAJQSA-N 425.529 4.168 5 40 IIBB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408637886 AQOBFYOBTDLIFZ-JTQLQIEISA-N 427.766 4.259 5 40 IIBB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C 9442114 ROFHDXZHDKKDDA-UHFFFAOYSA-N 438.528 4.303 5 40 IIBB COc1ccc(-c2noc(CN(C(=O)c3cc([N+](=O)[O-])ccc3Cl)C(C)C)n2)cc1 12654415 AQLNFLZXYMIKSI-UHFFFAOYSA-N 430.848 4.358 5 40 IIBB COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1OC 35225834 HWXMTAUHROEUDB-UHFFFAOYSA-N 429.454 4.156 5 40 IIBB Cc1cc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)ccc1Br 59200725 UVKKVMPNPLHFPR-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB COc1cccc([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1OC 984673 DKFBVULVTSEQGF-FGZHOGPDSA-N 449.415 4.422 5 40 IIBB O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)cc1 9461346 ORZLSVKJMLZOGU-UHFFFAOYSA-N 425.404 4.332 5 40 IIBB Cc1ccc(-n2cnnc2SCC(=O)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl 25575338 AYOOXQVWIXZUNQ-AWEZNQCLSA-N 445.932 4.449 5 40 IIBB C[C@H](Nc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(OC(F)(F)F)cc1 32829928 QBEHWXAODYMHNS-ZDUSSCGKSA-N 439.390 4.139 5 40 IIBB CCOC(=O)c1sc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C2CC2)nc1C(F)(F)F 36612080 ILVMYFQTURFRPS-UHFFFAOYSA-N 429.376 4.056 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1 102754402 WKNBXXKEUJIMDM-RJGXRXQPSA-N 443.459 4.263 5 40 IIBB CCc1cccc(N(C(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)[C@@H]2C[C@H]3CC[C@H]2C3)c1 106918760 MCTHREWEWCWKRM-PNLZDCPESA-N 442.537 4.396 5 40 IIBB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1 138680409 DZRHXVZQXVEVQY-UHFFFAOYSA-N 427.240 4.243 5 40 IIBB CCn1c(=O)c2c3c(sc2n2c(SCc4ccc([N+](=O)[O-])cc4)nnc12)CCCC3 2386124 HUJIRYVSXQXJDE-UHFFFAOYSA-N 441.538 4.205 5 40 IIBB CCOc1cc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OCC)c1OCC 3360691 JHRBDKNOYNYVGP-UHFFFAOYSA-N 447.440 4.014 5 40 IIBB CCc1ccc(Nc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)s2)cc1 9963957 HHEXFAIGHJAKSV-UHFFFAOYSA-N 445.526 4.492 5 40 IIBB COc1cc2sc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)nc2cc1Cl 17100847 NLZBDSISUFSVLX-UHFFFAOYSA-N 436.902 4.302 5 40 IIBB CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)CC1 17718604 QBRMNBKKGPZQKU-JOCHJYFZSA-N 437.496 4.008 5 40 IIBB NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 33246237 MWRKTQNPVMHMCZ-WCUNGBOWSA-N 437.481 4.343 5 40 IIBB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)o2)cc1 409016567 QITCJPPRPFJNSN-UHFFFAOYSA-N 442.497 4.201 5 40 IIBB C[C@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)Nc1ccccc1[N+](=O)[O-] 9545974 ZOWSUAIGHAQNMH-LAHYYIKRSA-N 437.221 4.080 5 40 IIBB CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC)c3)CC2)cc1 13633029 FUMQTCCUWRHOGI-UHFFFAOYSA-N 426.517 4.168 5 40 IIBB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 223070479 UVSPJFOPRQPYQS-LEWJYISDSA-N 438.509 4.259 5 40 IIBB CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc2c1CCCC2 1965163 ADOFAQDDEMMDHW-UHFFFAOYSA-N 433.442 4.181 5 40 IIBB CC[C@@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 2426278 NETYMZONABXBPA-CQSZACIVSA-N 441.491 4.334 5 40 IIBB aggregator O=C(NC1CCN(c2c(F)cc([N+](=O)[O-])cc2Br)CC1)C1CCCCC1 72301819 OIBNXSCRUULQKR-UHFFFAOYSA-N 428.302 4.162 5 40 IIBB CCc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c([N+](=O)[O-])c2)C1 408639650 GNNBCDZUIHORNZ-CQSZACIVSA-N 446.301 4.220 5 40 IIBB O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(Cl)cc1C(F)(F)F 3224661 UNAFZMOJWRJOFA-VMPITWQZSA-N 428.750 4.462 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CCCc1nc2ccccc2s1 9585321 ZMAKDXOSUSQQEA-CYBMUJFWSA-N 443.481 4.106 5 40 IIBB O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12 9589069 JPHLAHJVGKDELO-DEOSSOPVSA-N 430.485 4.291 5 40 IIBB COc1ccc(C(=O)N2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c2ccccc12 12995277 VLFDNQVPGHHXLJ-UHFFFAOYSA-N 433.464 4.248 5 40 IIBB CC(C)COc1ccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 17096973 KJGDFIONEINNGM-UHFFFAOYSA-N 430.511 4.366 5 40 IIBB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2cc(F)ccc2[N+](=O)[O-])cc1 23541438 XJJWCMJMYWIRFF-QFIPXVFZSA-N 449.438 4.499 5 40 IIBB CCOC(=O)Oc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC 1877563 SMZDHPGTGGBTJJ-NVNXTCNLSA-N 446.799 4.137 5 40 IIBB Cc1ccccc1-n1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)c(C)nc21 2250008 STWSIBOFYUUMTQ-KRWDZBQOSA-N 425.492 4.079 5 40 IIBB COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)C[C@H](C)CC5)cc1 2449692 CXRYFRZITJLXHV-GFCCVEGCSA-N 436.566 4.412 5 40 IIBB C[C@H]1CCc2c(sc(NC(=O)C3(c4ccc([N+](=O)[O-])cc4)CCCC3)c2C(N)=O)C1 10372901 QDRXYIPOYJGPLC-ZDUSSCGKSA-N 427.526 4.331 5 40 IIBB CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Cl)ccc1OC 14084746 DZDUWMYUBIDEPG-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2nc(C)oc2C)c([N+](=O)[O-])c1 89969525 PKOSKHGXKGWPNJ-UHFFFAOYSA-N 444.513 4.069 5 40 IIBB CC(=O)Nc1ccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)cc1 9191357 ZKZTYPPCMRNPDG-UHFFFAOYSA-N 432.845 4.232 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2ccccc2Cl)o1 12675290 HRRIUSCTZKBJFE-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1 22278852 LIOCOCVFZOVNGR-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB COc1ccc(NC(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c([N+](=O)[O-])c1 32895658 PIYHIRYAPNEMLY-UHFFFAOYSA-N 439.468 4.234 5 40 IIBB COC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=C/c1ccco1 100278440 RXWSRPOJHPEXBL-UKTHLTGXSA-N 437.320 4.360 5 40 IIBB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 409255882 ZYUSSTCQZCJHEH-LICLKQGHSA-N 445.859 4.139 5 40 IIBB O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccccc1C(F)(F)F 1807651 SEBUBUITNMSWMI-UHFFFAOYSA-N 449.385 4.409 5 40 IIBB COc1ccc2c(c1)c(=O)oc1cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc12 2095977 YAHPBMWWRFYGDA-FQEVSTJZSA-N 441.480 4.410 5 40 IIBB biogenic CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1 2415559 ZJAOTXDWKGOPNF-UHFFFAOYSA-N 427.508 4.078 5 40 IIBB Cc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCN(C(=O)c2ccco2)CC1 20052168 OXTCIQYDHKSVIS-UHFFFAOYSA-N 439.519 4.097 5 40 IIBB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C1=O 205671015 ALIDLKWWUFZMAI-RQZCQDPDSA-N 430.438 4.071 5 40 IIBB Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccc([N+](=O)[O-])cc1 20130972 OVKVGZCBQNCSBZ-UHFFFAOYSA-N 441.896 4.441 5 40 IIBB CC(C)[C@@H](NC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCCCO2 32741429 OKRCBRSWCXSLLP-NKOINVLESA-N 440.452 4.012 5 40 IIBB NC(=S)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 9086656 QJRKKZNCCYNRRE-IWHMKKCGSA-N 437.481 4.343 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1c(Cl)cccc1Cl 408706076 USYKDXPGTMPVBG-UHFFFAOYSA-N 435.354 4.422 5 40 IIBB O=C(c1ccc2[nH]c3ccccc3c(=O)c2c1)N1CCC(N2CCc3cc(F)ccc32)CC1 514046613 VNXAIKFQOYKWFA-UHFFFAOYSA-N 441.506 4.488 5 40 IIBB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224606003 PQSOWSZRRQWKCK-JOCHJYFZSA-N 437.540 4.046 5 40 IIBB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 6319593 VOTDRJWGECFDHA-MRXNPFEDSA-N 425.485 4.332 5 40 IIBB CC(C)Nc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 9113779 HNBOEGYUXGCRCV-UHFFFAOYSA-N 440.304 4.216 5 40 IIBB O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc([N+](=O)[O-])cc1 95470828 ARXVJDNNEUOZBV-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB Cn1c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 869907 QOHDUPAOBDNHPA-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 907670 YATPTBNFTQIHSA-UHFFFAOYSA-N 440.529 4.166 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10315300 KTMWVUXAPMIKHZ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1cc(Oc2cc(N3C(=O)[C@H]4[C@@H]5CC[C@@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)ccc1Cl 13960243 HCVVJGLGZKTONX-RDGPPVDQSA-N 428.828 4.016 5 40 IIBB O=C(COc1ccc2oc3ccccc3c2c1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 16044532 BEGCZTZBPBQKJX-UHFFFAOYSA-N 431.448 4.222 5 40 IIBB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 16741434 GQUSQLCADYLRBM-QGZVFWFLSA-N 448.460 4.426 5 40 IIBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224201431 AJJUCDCNDKYWOD-QFIPXVFZSA-N 437.540 4.312 5 40 IIBB Cc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1Nc1ccc2nonc2c1[N+](=O)[O-] 4013419 OBGZVOUAAMTXCI-UHFFFAOYSA-N 448.355 4.371 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccc([N+](=O)[O-])c1 8782303 YJSYYYOINYZZAK-QHCPKHFHSA-N 436.851 4.256 5 40 IIBB Cc1oc(-c2ccccc2)nc1C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 9717705 HSMFULMAPHVJKR-GFCCVEGCSA-N 429.816 4.396 5 40 IIBB CCN(CC)C(=O)c1cccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 14808706 MBFBOQBSCLIFQR-UHFFFAOYSA-N 427.504 4.275 5 40 IIBB O=C(c1ccco1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 35828092 LXLYGQMNQNVYNM-DYZUWXGSSA-N 443.459 4.096 5 40 IIBB O=C(COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)NCCc1ccccc1 8792404 HGXZBMUJRXHMPP-UHFFFAOYSA-N 447.494 4.330 5 40 IIBB biogenic O=C1c2ccccc2N[C@H](/C=C/c2ccccc2[N+](=O)[O-])N1c1ccc2c(c1)OCCO2 24098210 RQOSEXMETNABED-SRLUVNLFSA-N 429.432 4.478 5 40 IIBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223032232 VYYJKOTUZMSARC-HOTGVXAUSA-N 431.920 4.123 5 40 IIBB COc1ccc(Cn2c(-c3ccccc3)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1 2215054 WVEGCLMWJFASII-UHFFFAOYSA-N 440.455 4.235 5 40 IIBB Cc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1[N+](=O)[O-] 8944145 RNTSAPBPPJMKKQ-UHFFFAOYSA-N 431.514 4.029 5 40 IIBB COc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408576664 XZZZIZTWYBFKPX-HXUWFJFHSA-N 428.514 4.320 5 40 IIBB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 408684218 NAUJMXYOMLORRG-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-] 2731621 SRZFAVIQPVJXND-GFCCVEGCSA-N 444.908 4.202 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc2c(n1)[C@]1(C)CC[C@H]2C1(C)C 8435625 MZCHETKOFCDYCU-YOEYROIRSA-N 427.530 4.382 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1c(COc2ccccc2)nc2ccccc21 9245212 VXRGZLRHFRDUSB-UHFFFAOYSA-N 432.436 4.171 5 40 IIBB COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1Br 14018622 DLRRNESQDYBNDS-UHFFFAOYSA-N 444.694 4.146 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2Cl)C1=O)Nc1cccc(F)c1 409241830 YXPNWGWLDHABDW-VIZOYTHASA-N 435.820 4.062 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 408736993 KOECSMORKGXLAE-OAQYLSRUSA-N 438.484 4.317 5 40 IIBB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)o2)cc1 409339578 WMPAFUFHZMZBPP-UHFFFAOYSA-N 428.470 4.158 5 40 IIBB COc1cccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)c1 3439306 QQSVIXZIBFAJFQ-UHFFFAOYSA-N 432.483 4.357 5 40 IIBB aggregator Cc1cc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C 8310406 HUOGBXIMILEOJB-LJQANCHMSA-N 425.485 4.149 5 40 IIBB Cc1nn(-c2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)c(C)c1Cl 9285560 GAFMYICGTGSSEU-UHFFFAOYSA-N 439.903 4.013 5 40 IIBB O=c1c2c(nc(SCc3cccc([N+](=O)[O-])c3)n1CCc1ccccc1)CCS2 9602699 UPIJIPWVATYZSD-UHFFFAOYSA-N 425.535 4.335 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 13607089 NIYHWFXNKHYQTN-RZTXVSJASA-N 445.450 4.110 5 40 IIBB Cc1c([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cnn1-c1cccc(C(F)(F)F)c1 30657066 OSEOWBULKMPJPF-LLVKDONJSA-N 434.374 4.304 5 40 IIBB COc1ccc2c(=O)c3c(=O)n(Cc4ccccc4)c(-c4ccc(F)cc4)nc3oc2c1 2323755 VOEJUZQISPVSON-UHFFFAOYSA-N 428.419 4.366 5 40 IIBB CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1cc(C)on1)C3=O 9330854 SDDSRZDPPVMJOM-FQEVSTJZSA-N 431.404 4.310 5 40 IIBB O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 9439120 JTNCGECPAQMBNA-UHFFFAOYSA-N 436.336 4.170 5 40 IIBB CCOC(=O)c1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc([N+](=O)[O-])c1 12997132 GXBWWKVTEJPVQE-AWEZNQCLSA-N 439.493 4.401 5 40 IIBB C[C@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4cccc([N+](=O)[O-])c4)cn1c23 223106811 PGRGDAYOYDZCBI-JTQLQIEISA-N 428.242 4.042 5 40 IIBB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@H]12 409179702 NJCMJPQBWFAJHW-FPMFRTRJSA-N 442.446 4.479 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Cl 3564729 SJISRKTWSQOGSJ-SECBINFHSA-N 429.654 4.425 5 40 IIBB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl 10667062 WYDIJEADJCGBAG-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 11589683 ZJAQAWDHELFVDY-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB Cc1nc(NC(=O)c2cccc([N+](=O)[O-])c2)sc1-c1nc(-c2ccc(F)cc2)no1 31815248 GAPDSIZGUTZTKA-UHFFFAOYSA-N 425.401 4.468 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)C1=C(c2ccccc2)c2ccccc2N(C)S1(=O)=O 219179988 FGVMNUXIPGGLMU-UHFFFAOYSA-N 449.488 4.081 5 40 IIBB O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc(F)cc1[N+](=O)[O-] 409177995 IBXBRYFVXANHJB-YQORSWRPSA-N 448.837 4.481 5 40 IIBB CCOC(=O)c1c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc(C(=O)N(CC)CC)c1C 2740270 FWXFLDQKCKMING-UHFFFAOYSA-N 447.513 4.184 5 40 IIBB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 6232812 FJFOMXZIHIXXFR-VUUXHMSQSA-N 440.455 4.174 5 40 IIBB COc1ccc([C@@H](CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1 9127453 FPSNDWDVZPSXSQ-LJQANCHMSA-N 430.464 4.428 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 13749024 ARBNQJAWRMSWEV-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CC[C@H](C)N(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257567 JOGYSRCJPMDTLV-AWEZNQCLSA-N 430.486 4.221 5 40 IIBB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 35251284 BUATVIIXRXSMKS-GFCCVEGCSA-N 431.905 4.160 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220252657 QPIFAZNSOSZWJC-LLVKDONJSA-N 446.312 4.003 5 40 IIBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224369286 CXXBOVZFWVBGHF-OAQYLSRUSA-N 441.503 4.143 5 40 IIBB Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cccc1[N+](=O)[O-] 408923879 HREVIFRPIADDKN-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB COC(=O)c1cc(C(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)cc([N+](=O)[O-])c1 3230758 NLUTYCVBOXKQOF-QFIPXVFZSA-N 444.871 4.145 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(c1cccc(C)n1)C3=O 9193232 YBFZSMZNOIEYPC-NRFANRHFSA-N 427.416 4.463 5 40 IIBB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)c1 15791004 ZEYBRZBOIFNLIB-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3C3CCCCC3)c(=O)n2c1 15952826 HFFDKAWMSDSTFB-UHFFFAOYSA-N 433.556 4.005 5 40 IIBB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C1=O 409011617 NXXVMKRDWZBOAH-YXHQGMJNSA-N 430.438 4.151 5 40 IIBB O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc(Br)c1 409166332 DBVGTXYNUCFMDF-OVCLIPMQSA-N 435.255 4.299 5 40 IIBB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O 409343811 IJWKJKSXOMAVHZ-LZYBPNLTSA-N 431.857 4.232 5 40 IIBB Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)c1 2247847 XIGGEDLLWMLCJM-GOSISDBHSA-N 439.519 4.388 5 40 IIBB CN(C)c1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 9008774 PRAVMSFPXRPZKR-RCTAOEEJSA-N 440.503 4.137 5 40 IIBB COc1ccc(CC(=O)n2nc(-c3cccs3)nc2NCc2cccc([N+](=O)[O-])c2)cc1 9667657 SSUCABPYUDBPHO-UHFFFAOYSA-N 449.492 4.418 5 40 IIBB Cc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3c2=O)cc1 23143801 FYDWYCKQQIARAC-UHFFFAOYSA-N 428.448 4.471 5 40 IIBB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 223815072 LAXLETVXNFPNOK-MRXNPFEDSA-N 443.931 4.267 5 40 IIBB COC(=O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1 22076820 FKMQODYQSAORIG-UHFFFAOYSA-N 429.860 4.497 5 40 IIBB CNc1ccc(C(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1[N+](=O)[O-] 23731761 SGSZNKNJMWGQPN-UHFFFAOYSA-N 441.919 4.424 5 40 IIBB O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1cccc([N+](=O)[O-])c1 57476944 GODMTSWWRQYEMT-UHFFFAOYSA-N 427.464 4.213 5 40 IIBB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224605958 PQSOWSZRRQWKCK-QFIPXVFZSA-N 437.540 4.046 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 2643884 FEFFAEPTIJBGLS-AWEZNQCLSA-N 438.411 4.380 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1C[C@H]1CCCO1 9159097 VTMOELVYQOHZTE-DNVCBOLYSA-N 440.839 4.079 5 40 IIBB COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2306626 DBRRFZUSMMRITQ-UHFFFAOYSA-N 433.899 4.282 5 40 IIBB O=C(Cn1cc([N+](=O)[O-])cn1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 28281791 YQZPAPYDUHOCBX-UHFFFAOYSA-N 437.456 4.287 5 40 IIBB O=c1c2cc3c(=O)n(Cc4ccccc4Cl)ccc3nc2ccn1Cc1ccccc1 40398769 VGYZPYASIJFGFN-UHFFFAOYSA-N 427.891 4.461 5 40 IIBB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c([N+](=O)[O-])c3)N21 222654855 FNDCGTZUTDWKSZ-IUIKQTSFSA-N 449.330 4.437 5 40 IIBB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223527452 BOIVNKCSUJOHKM-UHFFFAOYSA-N 447.557 4.121 5 40 IIBB COc1ccc(OC)c([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)c1 408569576 JQNVNGMPXWIEJJ-FQEVSTJZSA-N 428.514 4.320 5 40 IIBB CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2[N+](=O)[O-])c1 15166401 FQPBEZAOTFAANB-HUUCEWRRSA-N 447.513 4.012 5 40 IIBB COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)cc1-c1ccc(CO)o1 20142989 DGKVKSIBLDEMNA-UHFFFAOYSA-N 437.452 4.208 5 40 IIBB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 138916163 HQTLOJPCEQSMKT-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224077500 VCOBOXGKJYFKFR-SFHVURJKSA-N 443.569 4.018 5 40 IIBB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)O)n[nH]1 408633442 YKUXOGZRICJWLO-NVNXTCNLSA-N 432.845 4.260 5 40 IIBB CCc1nc2c(c(=O)n1CCOC)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2261940 WLFIKVNBSXXPCW-UHFFFAOYSA-N 433.899 4.146 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C(c1ccccc1)c1ccccc1 3276316 ADTDEIKDWZTIFL-INIZCTEOSA-N 434.448 4.306 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1 12361434 DVNXOUFNINDMQD-HXUWFJFHSA-N 431.901 4.152 5 40 IIBB O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1cc(C(F)(F)F)ccc1Cl 14195263 BFSJTEDDFMYIIC-UHFFFAOYSA-N 442.825 4.028 5 40 IIBB Cc1ccc(N2C(=O)/C(=C\Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 103004968 VZTUCKOPODNODI-BKUYFWCQSA-N 444.403 4.451 5 40 IIBB Cc1cccc(C)c1N1C(=O)c2ccc(C(=O)OCc3ccccc3[N+](=O)[O-])cc2C1=O 409177666 HSCKTXFQPUUPKW-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB COc1cc(CCNC(=O)Cc2coc3ccc4ccccc4c23)c([N+](=O)[O-])cc1OC 24500375 CBMMJKMRWXGEPV-UHFFFAOYSA-N 434.448 4.413 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc(Cl)c1 102710436 NFJLOKYKERBPCB-NJYVYQBISA-N 449.850 4.299 5 40 IIBB O=C(COC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)c1ccc([N+](=O)[O-])cc1 408620336 LWKRHCKWIQRZAB-UHFFFAOYSA-N 430.756 4.456 5 40 IIBB C[C@@H]1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1c(F)cccc1F 1385981 ZSXAWCYOMNLHGK-CQSZACIVSA-N 437.402 4.455 5 40 IIBB COC(=O)c1ccccc1N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C)cc1 1713720 DWNNHKUZJLPGBW-UHFFFAOYSA-N 440.477 4.085 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ncnc2scc(-c3ccccc3)c12 9509751 VSGPXESRZKUTRO-UHFFFAOYSA-N 436.449 4.293 5 40 IIBB Cc1c(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cccc1[N+](=O)[O-] 17096158 USWZGDXVUIGYEN-UHFFFAOYSA-N 428.695 4.446 5 40 IIBB COc1c([N+](=O)[O-])cc(NC(=O)c2cc(Br)ccc2Cl)cc1[N+](=O)[O-] 20529060 FULMRYPWIDNALO-UHFFFAOYSA-N 430.598 4.180 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33398042 WPMYHMSFXVIOLR-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)C2CCCCC2)cc1 408585788 IPIHSOHNQPQGPQ-UHFFFAOYSA-N 445.541 4.174 5 40 IIBB O=[N+]([O-])c1ccc(Oc2c(Br)cc(CO)cc2Br)c([N+](=O)[O-])c1 409109693 JJJWDAWNDCCRFH-UHFFFAOYSA-N 448.023 4.313 5 40 IIBB COc1ccc(-c2nc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])sc2C)cc1 9515846 JGFQMBYPPVFIAS-UHFFFAOYSA-N 429.454 4.305 5 40 IIBB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 12883764 PKSYIUUERZOYTA-UHFFFAOYSA-N 443.843 4.228 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224976237 ZYJHENFZBKRIOY-QZTJIDSGSA-N 443.569 4.160 5 40 IIBB O=C1c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc([N+](=O)[O-])c1 3044984 VQFWSVOSKWCRNQ-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cc([N+](=O)[O-])ccc1Br 16450418 IYOKVVNIJPWINI-UHFFFAOYSA-N 449.330 4.084 5 40 IIBB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1 16481525 HUTDWZNXNSSPPP-DEOSSOPVSA-N 446.507 4.111 5 40 IIBB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)c1 16637167 KVAKCYCRMAAXLH-UHFFFAOYSA-N 434.905 4.422 5 40 IIBB CCOc1cc2c(cc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)O[C@H](C)C2 24828712 LUTJQZQADLRAJW-LLVKDONJSA-N 435.274 4.009 5 40 IIBB CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717501 BGQDNVWUIQXHKJ-MRXNPFEDSA-N 439.921 4.048 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)Nc1cccc2ccccc12 409359364 NIFMCXIHYDDCNV-XDHOZWIPSA-N 433.445 4.423 5 40 IIBB O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ncc(C(F)(F)F)cc1Cl 3260206 LHOUCIPZZMSFRY-UHFFFAOYSA-N 438.145 4.111 5 40 IIBB O=C(C[C@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 8922424 RWGRXYWDBFQQMU-RUZDIDTESA-N 430.460 4.035 5 40 IIBB O=C1c2ccccc2N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 12561313 OABZZYJNPCDDTP-SCLBCKFNSA-N 432.274 4.103 5 40 IIBB Cc1cc(NC(=O)COc2ccc(C(=O)Nn3c(C)ccc3C)cc2)c([N+](=O)[O-])cc1C 12881339 WEPHCODQRPEHCX-UHFFFAOYSA-N 436.468 4.031 5 40 IIBB COc1ccc(N2C(=N)S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C2=O)cc1 59639330 CZYHZAVDTXFZCA-OXHXXULQSA-N 434.271 4.422 5 40 IIBB Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1[N+](=O)[O-] 408642394 OMWBHVMHRXNKQD-AWEZNQCLSA-N 446.301 4.274 5 40 IIBB Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3C[C@@H]2CCCO2)cc1 2256849 CQXNVLUTRCWARU-IBGZPJMESA-N 439.519 4.139 5 40 IIBB COc1ccc(C)cc1[C@@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] 8748220 DBVJQDHLKHDFNP-VQIMIIECSA-N 443.500 4.355 5 40 IIBB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c(C)c1 8856403 IWIHDCWUESTGFV-VWLOTQADSA-N 430.460 4.219 5 40 IIBB Cc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1[N+](=O)[O-] 10543780 AXHQRIFTTPDUCX-UHFFFAOYSA-N 430.457 4.100 5 40 IIBB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])c(O)c1 12791631 YGKBMWSWXSCSKY-UHFFFAOYSA-N 428.448 4.142 5 40 IIBB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 217892368 LXVDXQYSQXZIMP-CMDGGOBGSA-N 443.257 4.079 5 40 IIBB CCCCc1ccc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 222364358 UEJFJBIHODSWGR-UHFFFAOYSA-N 433.530 4.122 5 40 IIBB Cc1cn2c(=O)c3ccccc3nc2nc1Nc1ccccc1C(=O)NCc1ccccc1 2101347 UBCYQFUYTIUYTQ-UHFFFAOYSA-N 435.487 4.225 5 40 IIBB biogenic Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc([N+](=O)[O-])cn3)cc([N+](=O)[O-])c2)c1 2113037 NMMLOWKGDXLGOX-UHFFFAOYSA-N 425.401 4.056 5 40 IIBB Cc1cc2sc(NC(=S)NC(=O)COc3ccc([N+](=O)[O-])cc3)nc2cc1Cl 16284251 SWKJENKEVUSGRU-UHFFFAOYSA-N 436.902 4.058 5 40 IIBB O=C(CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O)Nc1cccc([N+](=O)[O-])c1 20063313 DUJKCYBBJDRGCJ-UHFFFAOYSA-N 443.868 4.063 5 40 IIBB CCOc1cc(C(=O)NCc2ccc(CN3CCCC[C@@H]3C)cc2)c([N+](=O)[O-])cc1OC 46798960 OLDVIYXMXIOXSE-KRWDZBQOSA-N 441.528 4.307 5 40 IIBB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCCC(c1ccccc1)c1ccccc1 9495339 YSKHOVGSPHVNBD-UHFFFAOYSA-N 431.492 4.053 5 40 IIBB O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)OCc1ccc(Cl)c(Cl)c1 9705567 IUEHPZAVIWLDEA-UHFFFAOYSA-N 425.224 4.333 5 40 IIBB O=C(NC(=S)Nc1ccccc1Br)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 14269925 SNRBELRWMJEJQU-UHFFFAOYSA-N 449.330 4.084 5 40 IIBB C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@+]2(C)C1 252462128 QAQMWKSLGAVJOT-PYYHNXHWSA-N 444.680 4.031 5 40 IIBB biogenic COCCCn1c(-c2ccc(C(C)(C)C)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O 9128879 BQVTYXWYYIEFKK-UHFFFAOYSA-N 431.536 4.249 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 9292253 IVBAGKFXHHRVFK-ZLNRFVROSA-N 443.459 4.263 5 40 IIBB O=C(O)CCC(=O)Nc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])sc2c1 16431273 HSESPTXQEXFKBZ-UHFFFAOYSA-N 448.438 4.067 5 40 IIBB CC(C)c1cccc(C(C)C)c1NC(=O)C(=O)Cc1nc2ccc([N+](=O)[O-])cc2nc1O 16958065 JGMORPPRUGATOM-UHFFFAOYSA-N 436.468 4.241 5 40 IIBB O=C(OCc1ccc(Cl)cc1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] 409176297 JVOWQMCLSNRSLQ-UHFFFAOYSA-N 431.853 4.438 5 40 IIBB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2324201 FBCNMZIYZNMNLF-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3221472 GUFGARVDQQAFHS-UHFFFAOYSA-N 426.225 4.021 5 40 IIBB Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1 8682560 ZGAYZRIYLMXROT-UHFFFAOYSA-N 425.401 4.219 5 40 IIBB O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cc([N+](=O)[O-])ccc1Cl 9404470 UTJRLJAVUBEMBP-UHFFFAOYSA-N 445.844 4.341 5 40 IIBB CC(C)CSc1nn(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=S)s1 12563820 MLVUDPXPODDCOP-UHFFFAOYSA-N 425.605 4.110 5 40 IIBB Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-] 12775341 MUUCDLWRAOKVPZ-UHFFFAOYSA-N 441.871 4.205 5 40 IIBB O=[N+]([O-])c1cc(C(c2ccc(O)c([N+](=O)[O-])c2)(C(F)(F)F)C(F)(F)F)ccc1O 21985628 NMRDKGOPQYFYTD-UHFFFAOYSA-N 426.225 4.325 5 40 IIBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)Oc1ccccc1 409335710 YWKDZQYRUPGESV-HNNXBMFYSA-N 441.513 4.385 5 40 IIBB CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)cnc32)cc1 2257707 WDSJIZAFFCWGRT-UHFFFAOYSA-N 441.491 4.116 5 40 IIBB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cccc([N+](=O)[O-])c2)cs1 11025774 CSQLPOXLVXMOOT-UHFFFAOYSA-N 427.438 4.102 5 40 IIBB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc([N+](=O)[O-])cc1Cl 19352746 LHZDUCHCINPARZ-UHFFFAOYSA-N 436.877 4.177 5 40 IIBB O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1Cc1ccc([N+](=O)[O-])cc1 69946583 LSMCZJAKROAUAD-DEOSSOPVSA-N 433.483 4.020 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 10187909 IOAMZTSGDVFPNJ-UHFFFAOYSA-N 447.369 4.085 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314217 CZRFZEROIOXQLT-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB COP(=O)(OC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccc(F)cc1 16753679 UPLWPXDBSHTNQC-UHFFFAOYSA-N 435.348 4.036 5 40 IIBB C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 25184112 XIVFMGORWVMAAP-CYBMUJFWSA-N 425.963 4.135 5 40 IIBB O=[N+]([O-])c1cnc(Sc2nnc(-c3ccco3)n2C2CCCCC2)nc1NC1CC1 26699144 QKUDFPAHSNGWBG-UHFFFAOYSA-N 427.490 4.467 5 40 IIBB Cc1cc(Br)c(NCc2ccc(C(N)=O)cc2[N+](=O)[O-])c(Br)c1 89568680 YRDXSKBYEXDPKL-UHFFFAOYSA-N 443.095 4.139 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220434040 MYUYMXIBVRYSOU-NSHDSACASA-N 446.312 4.003 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3[C@H](C)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3[N+](=O)[O-])cc2)cc1 408566093 MTVDOZZVTKARKV-AGJVCJGDSA-N 443.503 4.142 5 40 IIBB COc1ccc(OC)c([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)c1 408570588 LLMXPUVQVLNXBB-SFHVURJKSA-N 434.905 4.356 5 40 IIBB CC1CCN(Cc2csc(NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)n2)CC1 12737014 KUIPVUNPDWGLTN-UHFFFAOYSA-N 446.576 4.482 5 40 IIBB O=c1c2ccccc2nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1Cc1ccccc1 59474503 XJYIZVAAXCJIFE-UHFFFAOYSA-N 434.433 4.412 5 40 IIBB CCOc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2cc(OC)ccc2OC)cc1 408571813 POWAJKLMTYKBNW-HXUWFJFHSA-N 444.513 4.102 5 40 IIBB Cc1nnc2sc(-c3ccccc3NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)nn12 408573872 PKUCBDKOMZZWGY-VQHVLOKHSA-N 440.872 4.375 5 40 IIBB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409351913 BPKLNGPDTLANID-PTSWNOGYSA-N 441.450 4.439 5 40 IIBB CCCCCn1c(N)c(-c2nc3ccccc3s2)c2c([N+](=O)[O-])nn(CC)c(=O)c21 8685967 QQPKHBKGAXOYGB-UHFFFAOYSA-N 426.502 4.175 5 40 IIBB O=C(CSc1nc2ccccc2c2nc3ccccc3n12)NCc1ccc2c(c1)OCO2 8760783 NCWGWWIDZLMHSG-UHFFFAOYSA-N 442.500 4.173 5 40 IIBB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)n1 8846021 AXRSFCRNXGMXOK-FQEVSTJZSA-N 431.379 4.294 5 40 IIBB CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cc3ccccc3[N+](=O)[O-])ccc21 9672412 DQIXXRYWMJOJHQ-UHFFFAOYSA-N 431.448 4.447 5 40 IIBB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1[N+](=O)[O-] 408562592 CTIOLEKAWKLSHY-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 2796203 IHMMHOPNMXKXCC-UHFFFAOYSA-N 439.255 4.009 5 40 IIBB O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1cc(I)cc([N+](=O)[O-])c1 4015648 BGFQNQQBTNUYOJ-UHFFFAOYSA-N 447.572 4.013 5 40 IIBB O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 18118092 XOZOKZRQTDZXOH-TZIWHRDSSA-N 446.850 4.031 5 40 IIBB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 21123800 UWLGAOCCTWFJCG-UHFFFAOYSA-N 449.496 4.004 5 40 IIBB O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 102726263 HBXSYPXOUMPLMU-PCCBWWKXSA-N 449.850 4.299 5 40 IIBB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2090782 VELHMBMEVMTWAM-UHFFFAOYSA-N 443.419 4.286 5 40 IIBB aggregator Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1 9131011 HEFPUMSFXCDZLT-INIZCTEOSA-N 430.530 4.172 5 40 IIBB O=C(COc1ccccc1-c1noc(-c2ccc([N+](=O)[O-])cc2)n1)NCc1ccccc1 33325160 POFXYXCCVNGACR-UHFFFAOYSA-N 430.420 4.007 5 40 IIBB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)c1 409173352 PJEKQDHSWCJELV-SXGWCWSVSA-N 431.857 4.232 5 40 IIBB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 738570 XBNBBJSQZADAOZ-UHFFFAOYSA-N 444.491 4.118 5 40 IIBB COc1ccccc1-n1c(SCC(=O)N2CCCC[C@H]2C)nc2cc([N+](=O)[O-])ccc21 13778693 QXTYKSFYUCPGIR-OAHLLOKOSA-N 440.525 4.435 5 40 IIBB NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 33246240 MWRKTQNPVMHMCZ-JFCPHNPSSA-N 437.481 4.343 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(S(=O)(=O)Nc2ccccc2)c1 47156227 BANDNBQZQTVVFE-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CC(C)(C)c1ccc(OCCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1 2621756 DXOLKDHQMVNQJW-UHFFFAOYSA-N 434.876 4.497 5 40 IIBB COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1 6924652 CRMOTTVEFKQSPM-BWWMBTDCSA-N 426.428 4.000 5 40 IIBB Cn1c(Cc2ccccc2)nnc1Sc1ccc(C(=O)c2ccccn2)cc1[N+](=O)[O-] 12427836 OLUYFRBQERJHGP-UHFFFAOYSA-N 431.477 4.091 5 40 IIBB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 58219015 HCVHMSWUGBZOTP-QHCPKHFHSA-N 434.471 4.236 5 40 IIBB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 222571189 CXRDKVVWWNXDDF-NKZPBKNFSA-N 435.303 4.047 5 40 IIBB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223195344 PIMBGEPODXRDLO-INIZCTEOSA-N 431.920 4.124 5 40 IIBB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3[N+](=O)[O-])C2=O)cc1Cl 409176568 RHNGXDKZNMENMO-LZYBPNLTSA-N 431.857 4.232 5 40 IIBB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 1898975 CALPIEYTFRCFCO-FQEVSTJZSA-N 440.427 4.201 5 40 IIBB CCCCSC(C[C@@H](O)[C@@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1)SCCCC 4743050 SQHJTFPCDMQCNV-MSOLQXFVSA-N 445.603 4.256 5 40 IIBB CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(-c4ccc([N+](=O)[O-])cc4Cl)o2)N3)C1 9300993 PNUZXEFYCZXCBH-SFHVURJKSA-N 444.900 4.412 5 40 IIBB CS(=O)(=O)c1ccc2nc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)sc2c1 11847412 WBYBASSAZWUXKA-UHFFFAOYSA-N 433.492 4.075 5 40 IIBB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 409022987 BHWQXFUNLSOGHD-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 2745864 RHTFHZQKEPKSCE-QFIPXVFZSA-N 440.415 4.433 5 40 IIBB COc1ccc(CSc2nnc3n4nc(C)nc4c4c5c(sc4n23)CCCC5)cc1 9347747 CENUXRBATBRYTB-UHFFFAOYSA-N 436.566 4.475 5 40 IIBB COc1ccc(OCc2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)cc1 23289067 UHLJNXJFTBSPDO-UHFFFAOYSA-N 435.845 4.194 5 40 IIBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 225700345 ZGSQNXVUGKZABS-NRFANRHFSA-N 443.569 4.160 5 40 IIBB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ccc([N+](=O)[O-])cc1 6445738 KZNUOFBTOAGQAD-UHFFFAOYSA-N 433.287 4.478 5 40 IIBB COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 13598675 KSSCQMNEFOPLLS-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB O=C(c1ccc(N2CCC[C@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1)N1CCOCC1 33010910 YVYHPLPKKAUSJS-SFHVURJKSA-N 438.509 4.018 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 6194303 RGCVASZPWOZBEF-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB COc1ccc(CNC(=O)CSc2nc3ccccc3c3nc4ccccc4n23)cc1 8760821 VKWOFLHURAHLCF-UHFFFAOYSA-N 428.517 4.453 5 40 IIBB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9671146 LVCWSHLVRHBXDK-UHFFFAOYSA-N 445.519 4.383 5 40 IIBB COc1cc([N+](=O)[O-])cc2sc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc12 10010614 MCXFFGVSCHBXGX-HWKANZROSA-N 434.817 4.427 5 40 IIBB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 12624602 BTPYDEYGFYHLNG-QHCPKHFHSA-N 431.448 4.360 5 40 IIBB N=C1NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])S1 33743496 RSEDZQUXRWWWEC-OVCLIPMQSA-N 434.271 4.075 5 40 IIBB COc1ccc(CCn2c(-c3cccs3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2214874 NWEWUSSKCRFEIN-UHFFFAOYSA-N 443.528 4.228 5 40 IIBB C[C@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccccn1 8792232 GVVZKQXYKJOGLZ-INIZCTEOSA-N 448.482 4.071 5 40 IIBB biogenic CCc1nnc(NC(=O)c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)s1 9426435 KSGTZYIASLAFOU-UHFFFAOYSA-N 431.861 4.167 5 40 IIBB Cc1ccc(-n2ncc3c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)ncnc32)c(C)c1 9517751 YBCIZMVJORNUHE-UHFFFAOYSA-N 434.481 4.071 5 40 IIBB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3O)CC2)c([N+](=O)[O-])c1 16481527 HUTDWZNXNSSPPP-XMMPIXPASA-N 446.507 4.111 5 40 IIBB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2)cc1 408677528 CBKITDOAQMXHGH-JOCHJYFZSA-N 437.473 4.201 5 40 IIBB CC12c3ccccc3C(C)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12 409179707 NJCMJPQBWFAJHW-PJYWLYPCSA-N 442.446 4.479 5 40 IIBB Cc1cccc(C(=O)N[C@H](Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 2701998 LHAUUCAPXBSURI-OAHLLOKOSA-N 448.646 4.317 5 40 IIBB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 3308258 BCJRSJJRHFJVTB-QWHCGFSZSA-N 432.498 4.364 5 40 IIBB Cc1c(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-] 16250162 ARBCFCQOVIXCFY-UHFFFAOYSA-N 444.491 4.118 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101141355 RTJLZRYWKMSIAW-VJBWXMMDSA-N 443.459 4.263 5 40 IIBB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)sc2n1 408623238 RULUCVSTJFCZLX-UHFFFAOYSA-N 429.527 4.482 5 40 IIBB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])c2)o1 409180696 YSWQVRSWOZYERN-UHFFFAOYSA-N 428.784 4.116 5 40 IIBB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 20883651 RYZGUOZGWNHHHG-MRXNPFEDSA-N 449.463 4.400 5 40 IIBB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)Cc1cc([N+](=O)[O-])ccc1Cl 13001751 DVRKSAYPUHTOMT-UHFFFAOYSA-N 427.892 4.121 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1Cl 17993122 UEIHFDSZPPKBMU-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccccc1 18165877 XXNWPIAJAWISGN-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])C1c3ccccc3C2(Cl)c2ccccc21 59418760 KHLDBANMWNUTRJ-ISQHLFTMSA-N 430.847 4.342 5 40 IIBB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2)cc1 408688892 XAUSYDMGQVUGGN-QFIPXVFZSA-N 437.473 4.201 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 409410763 PMVLBCFTEXMWCH-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=C(OCc1cc(-c2ccc(Cl)cc2)no1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12521787 QUQSYEWTYJUBQH-UHFFFAOYSA-N 443.843 4.097 5 40 IIBB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O 409072433 VLKFKMXVKCIXNY-KOLYXTFFSA-N 436.829 4.106 5 40 IIBB CCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)cnc32)cc1 8738941 HVIIHSGKZCEKBW-GOSISDBHSA-N 425.492 4.025 5 40 IIBB C[C@@H](OC(=O)CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 8825812 PSDCTMORCVXZFL-GFCCVEGCSA-N 442.415 4.417 5 40 IIBB Cc1nn(CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(=S)n1-c1ccccc1 12517610 FXXOQWWWKCAQAU-UHFFFAOYSA-N 444.948 4.053 5 40 IIBB Cc1nc(Nc2cccc3nsnc23)nc(Nc2cccc3nsnc23)c1[N+](=O)[O-] 13476019 RRJVIWQQUBWUOT-UHFFFAOYSA-N 437.470 4.190 5 40 IIBB C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2[N+](=O)[O-])C1 14092761 NJQFLYZBPLLFSB-ZIAGYGMSSA-N 447.438 4.151 5 40 IIBB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17957624 IKZJANJOBLGIJS-UHFFFAOYSA-N 448.317 4.238 5 40 IIBB Cc1ccc(-n2cnnc2SCC(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)cc1Cl 25575332 AYOOXQVWIXZUNQ-CQSZACIVSA-N 445.932 4.449 5 40 IIBB O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(Cl)c1Cl 4157046 QZQNPVGLZUWMEU-UHFFFAOYSA-N 425.224 4.046 5 40 IIBB COc1cc(C(=O)Nc2nnc(SCc3ccccc3)s2)c([N+](=O)[O-])cc1OC 9369150 NEPRFEOWQPLWQW-UHFFFAOYSA-N 432.483 4.008 5 40 IIBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 21124614 JXXGUQHLULBCAZ-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB O=C(NC1CCCCCC1)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 12640270 FSVOBOSUUMIOKK-UHFFFAOYSA-N 438.513 4.174 5 40 IIBB Cc1ccc(NC(=O)CCc2c(C)nc(SCc3ccccc3)[nH]c2=O)cc1[N+](=O)[O-] 29893259 FBPYFPYQUQQFTD-UHFFFAOYSA-N 438.509 4.159 5 40 IIBB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(C)(=O)=O 224935763 YKELDYFEIVDUNB-OAHLLOKOSA-N 447.985 4.127 5 40 IIBB COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)NC2CCCCC2)c1C 8926614 CXTKGIXCMJCUIB-UHFFFAOYSA-N 445.497 4.066 5 40 IIBB COc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1C(=O)C(=O)c2cc(C)ccc21 9433808 WAMREWRTQRQCRS-UHFFFAOYSA-N 436.471 4.284 5 40 IIBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1cccs1)Cc1cccs1 24466973 NJVCYEZMOUUUJQ-UHFFFAOYSA-N 425.495 4.141 5 40 IIBB Cn1c(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(Br)c2ccccc21 58770109 PZUOMADGXQQKKN-UHFFFAOYSA-N 447.241 4.073 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 89637195 FEVSQAZKLOJXFL-UHFFFAOYSA-N 440.477 4.085 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220390805 BQAUFYSBNKPPCX-LLVKDONJSA-N 446.312 4.003 5 40 IIBB Cc1ccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1[N+](=O)[O-] 9870003 DOZJLUPPTKZOIV-OAHLLOKOSA-N 425.388 4.364 5 40 IIBB Cc1cccc(C(=O)N[C@H](c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)C(C)C)c1 34703670 UKRQVFZLBROYRS-IBGZPJMESA-N 439.541 4.451 5 40 IIBB O=C(NCc1ccccc1[N+](=O)[O-])Nc1cc(Br)ccc1Br 48344717 KFYSSSHRCYPHAT-UHFFFAOYSA-N 429.068 4.442 5 40 IIBB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102735686 KQUUKWFYSLEOIV-XPWALMASSA-N 443.459 4.208 5 40 IIBB CC[C@@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222537372 RBQWDXPVEFBTTH-SFHVURJKSA-N 433.530 4.012 5 40 IIBB CCc1sc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1[N+](=O)[O-] 17992497 LUFMHBQKBGNKAD-UHFFFAOYSA-N 447.553 4.451 5 40 IIBB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 20142778 PXDDNTXSZLALHZ-UHFFFAOYSA-N 433.848 4.198 5 40 IIBB Cc1ccc(N2CCOC2=O)cc1NC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1 78947386 LVYHBHARQIABBS-OAHLLOKOSA-N 438.484 4.348 5 40 IIBB Cc1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(F)cc2)cc1[N+](=O)[O-] 3322594 UDKJOCYLDRBPLB-UHFFFAOYSA-N 438.411 4.417 5 40 IIBB CCCCCn1ccc2nc3ccn(-c4nc(C5CCCCC5)n[nH]4)c(=O)c3cc2c1=O 40399017 YXMVLUGOFMXQDM-UHFFFAOYSA-N 432.528 4.057 5 40 IIBB CN(c1ccccc1)c1ccccc1NC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 58201758 IBJRXMAVFCGFBG-UHFFFAOYSA-N 432.484 4.112 5 40 IIBB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224706271 GMIXUTUNRGHVCM-SFHVURJKSA-N 443.569 4.080 5 40 IIBB Cc1c(NC(=O)COC(=O)c2ccccc2[N+](=O)[O-])ccc(Br)c1Cl 408645406 KLGMLZMOBCSODA-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB Cc1ccc(C)c(NC(=O)CSc2nnc(CNc3ccc(C)c([N+](=O)[O-])c3)o2)c1 873647 XQWYAEULQNDLDB-UHFFFAOYSA-N 427.486 4.246 5 40 IIBB CCCCNC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 2373563 KVBLFNHIPFVVQG-UHFFFAOYSA-N 438.875 4.247 5 40 IIBB CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC 8871134 MYOKIYFXQYJBGR-UHFFFAOYSA-N 429.480 4.019 5 40 IIBB COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3cc(C(=O)NCCC(C)C)nc2c31 8878653 GWYGOEZEYYMEHG-UHFFFAOYSA-N 443.503 4.385 5 40 IIBB biogenic CCCCn1c(-c2cccc(Br)c2)nc2c(c(=O)c3ccccc3n2C)c1=O 9327937 BPGPSIJLGMUVOR-UHFFFAOYSA-N 438.325 4.478 5 40 IIBB CCCC[C@H](CC)CNC(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O 9763140 RUBGGORAFVZVBJ-YWZLYKJASA-N 447.919 4.167 5 40 IIBB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 409329164 DFFOCLNMFGZVCF-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(F)cc1[N+](=O)[O-] 9963996 HFVWYDWWNXPDER-UHFFFAOYSA-N 442.472 4.290 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(Cl)cc1 12377263 LYUQTNGIOXENPN-QHCPKHFHSA-N 436.851 4.256 5 40 IIBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1ccccc1Cl 19928255 LRDPTRLZAZVQPM-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1cc(C)cc(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 22278304 KEUSKVCUVHBFBE-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1)c1ccccc1 408653969 QGSFNYNPMPKYCA-HXUWFJFHSA-N 444.443 4.041 5 40 IIBB O=c1c2ccccc2oc2nc(-c3cccc([N+](=O)[O-])c3)n(CCc3ccccc3)c(=O)c12 2214603 YLCXIPDBEJBARV-UHFFFAOYSA-N 439.427 4.321 5 40 IIBB Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 8684540 AOXFJUDKRKQLNR-QFIPXVFZSA-N 437.402 4.365 5 40 IIBB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 57317096 CKGQTLKCSWNAQV-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB O=C(NC1(c2cccc(Br)c2)CCOCC1)c1c[nH]c2cc([N+](=O)[O-])ccc12 95956403 OOTRLSRILLNLSP-UHFFFAOYSA-N 444.285 4.274 5 40 IIBB C[C@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NC1CCCC1 8792250 IWLXWMOPLSYGOL-HNNXBMFYSA-N 425.488 4.418 5 40 IIBB biogenic O=C(c1cccc(OC(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8825576 DGTJNCRRUQLIBN-UHFFFAOYSA-N 445.344 4.177 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1 10314670 OIAHCSNIGIBGFF-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB C[C@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 11193973 KKNJUMWKCFWKLF-IYNCYZAOSA-N 443.637 4.187 5 40 IIBB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 14269943 LKFLZOWEGGMLGV-UHFFFAOYSA-N 441.557 4.168 5 40 IIBB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2s1 19638312 CEVHGELZKMTBCF-UHFFFAOYSA-N 443.510 4.070 5 40 IIBB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 20154377 JKGKKRNSHXLQHR-JXMROGBWSA-N 436.443 4.055 5 40 IIBB O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O 408689261 YADHOIUNMCFOMU-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB CCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1 409178105 GJIDTQIKDWVQOY-UHFFFAOYSA-N 430.416 4.315 5 40 IIBB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O 409374032 WWTTWISUJKQRCE-LQDNNDEMSA-N 444.874 4.433 5 40 IIBB O=C(NCc1ccccc1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1 8809445 WEOUYJBEZOAXFS-ZUSHJTOUSA-N 427.460 4.238 5 40 IIBB Cc1nc2cc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)ccc2n1-c1ccccc1 9120704 KCGYRJYWHXNDDD-UHFFFAOYSA-N 445.431 4.466 5 40 IIBB Cc1[nH]nc(O)c1C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1c(O)n[nH]c1C 14134624 XGRKFKIWDJEBCI-UHFFFAOYSA-N 429.820 4.163 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CCN(Cc2ccccc2)CC1 20894463 OGVVEAGYHGXDRI-UHFFFAOYSA-N 442.479 4.029 5 40 IIBB COc1ccc(CCn2ccc3nc4ccn(Cc5ccccc5)c(=O)c4cc3c2=O)cc1 40398777 ZXSVAVMHOUXAGC-UHFFFAOYSA-N 437.499 4.011 5 40 IIBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224244466 GFRJCJNWSITMAD-JOCHJYFZSA-N 437.540 4.312 5 40 IIBB CC1(C)Cc2c(sc3c2c2ncnn2c2nnc(SCCc4ccccc4)n32)CO1 2372765 VBFLPFYDWIJCOR-UHFFFAOYSA-N 436.566 4.173 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccc2c(c1)OCCCO2 9467906 BREXBASUPAQZJP-UHFFFAOYSA-N 441.465 4.301 5 40 IIBB CCOc1ccc(NC(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c([N+](=O)[O-])c1 9539665 KTXALWWYJZVMDF-UHFFFAOYSA-N 437.239 4.261 5 40 IIBB O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 1817601 SHVZIBJUNKMITA-UHFFFAOYSA-N 435.417 4.088 5 40 IIBB CC[C@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 2426279 NETYMZONABXBPA-AWEZNQCLSA-N 441.491 4.334 5 40 IIBB aggregator CCC(=O)Oc1cn(Cc2ccc3c(c2)OCO3)c2nc(CC)n3c4ccccc4nc3c12 8871207 KVTZSVVFLWVSNL-UHFFFAOYSA-N 442.475 4.492 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1 15979271 YDOIGJNSULAMNT-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220381884 XGVZEBBIJRCSPO-NSHDSACASA-N 446.312 4.003 5 40 IIBB CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220735334 SCGGUVQZLHGRPR-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB COc1ccc(Cn2c(-c3cccs3)nc3oc4cc(OC)ccc4c(=O)c3c2=O)cc1 2216076 IKUXJBKUKABGBL-UHFFFAOYSA-N 446.484 4.297 5 40 IIBB CCOc1cc(CN(C(=O)COc2ccccc2[N+](=O)[O-])C2CC2)ccc1OC(F)F 12795050 FBUIFXWPKNTANN-UHFFFAOYSA-N 436.411 4.165 5 40 IIBB CCOc1ccc(C(=O)Nc2ccc(I)cc2CC)cc1[N+](=O)[O-] 16161258 XBYLPKYQGLOJFR-UHFFFAOYSA-N 440.237 4.413 5 40 IIBB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 21123904 RHPHQKXJCQUZAG-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3[N+](=O)[O-])C2=O)c(C)c1 102766006 IVBAGKFXHHRVFK-RJGXRXQPSA-N 443.459 4.263 5 40 IIBB CCN(Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 224447588 QRIXFJNXKATWJI-UHFFFAOYSA-N 439.493 4.058 5 40 IIBB O=C(COC(=O)c1cc(-c2ccncc2)nc2ccccc12)Nc1cccc([N+](=O)[O-])c1 9540643 LWPJQWQPHVJLFP-UHFFFAOYSA-N 428.404 4.001 5 40 IIBB CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 9866599 HETHAXIWCFSTKG-UHFFFAOYSA-N 428.851 4.334 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C)cc1 10371448 LVXMFGZTIFQMCH-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)CC(c1ccccc1)c1ccccc1 3251416 CSPVHYUOBDXLKG-UHFFFAOYSA-N 434.448 4.307 5 40 IIBB C[C@@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 8878198 MCERDUATODMXIB-CYBMUJFWSA-N 440.374 4.343 5 40 IIBB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)n2CC 9715126 PPXWNLKMFDUOGW-UHFFFAOYSA-N 446.460 4.011 5 40 IIBB O=C(/C=C/c1ccccc1[N+](=O)[O-])OCc1cc(=O)oc2cc(Br)ccc12 35681595 KMSLXHIZKSHIGF-VMPITWQZSA-N 430.210 4.220 5 40 IIBB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1cccc([N+](=O)[O-])c1 408661027 AOSIVTFEFHPTAI-UHFFFAOYSA-N 441.484 4.010 5 40 IIBB O=C(OCC(=O)c1cccs1)c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 409180813 VUSFGLLOEPYKLG-UHFFFAOYSA-N 428.378 4.397 5 40 IIBB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 674160 LCISWWBEZLXQBZ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cn1c(SCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 9713622 PLXRDKRRKGISFJ-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc12 12345180 CYYWPQBIRFZMRQ-UHFFFAOYSA-N 434.905 4.075 5 40 IIBB O=C(CCCNc1ccccc1[N+](=O)[O-])Nc1ccccc1I 12555972 FKWPHKCHPJJXNY-UHFFFAOYSA-N 425.226 4.030 5 40 IIBB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102735679 KQUUKWFYSLEOIV-YTFSRNRJSA-N 443.459 4.208 5 40 IIBB Cc1sc2ncn3nc(-c4ccc(Cn5nc([N+](=O)[O-])c(Cl)c5C)o4)nc3c2c1C 2789922 QPRJPVMIUWLUSM-UHFFFAOYSA-N 443.876 4.331 5 40 IIBB COc1ccc(NC(=O)COC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc1 9506984 PHCZPXXZUIQTKC-UHFFFAOYSA-N 435.436 4.011 5 40 IIBB O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1cc(Cl)ccc1[N+](=O)[O-] 9612553 DPYCFNZBVDXFSY-UHFFFAOYSA-N 448.888 4.179 5 40 IIBB Cc1cccc(C)c1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 13401643 FQZDKAGVTAOUAX-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB O=C(OCc1ccco1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Cl 15944886 DZIPQCNYPMSHSR-UNOMPAQXSA-N 426.812 4.356 5 40 IIBB CCOc1ccccc1O[C@H](c1ccccc1)[C@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1 34068542 WDILXXVWAWRMBW-NFBKMPQASA-N 437.448 4.332 5 40 IIBB in-vitro O=C1[C@@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 59418759 KHLDBANMWNUTRJ-YQORSWRPSA-N 430.847 4.342 5 40 IIBB CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 2091837 ZXDBAOLIMGMVNG-JTQLQIEISA-N 433.442 4.118 5 40 IIBB O=C(Nc1cccc(C(=O)Nc2nnc(-c3ccccc3)o2)c1)c1ccc([N+](=O)[O-])cc1 9062102 YLLIXVXXICRYCZ-UHFFFAOYSA-N 429.392 4.149 5 40 IIBB Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc3oc12 9129076 IKOZWTXPXRYQAG-UHFFFAOYSA-N 427.453 4.171 5 40 IIBB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 20142983 FUJHCHOZRMAYJU-UHFFFAOYSA-N 437.452 4.208 5 40 IIBB O=c1c2cc3c(=O)n(CCc4cccs4)ccc3nc2ccn1CCc1ccccc1 40398849 LVECQTGHKSALQX-UHFFFAOYSA-N 427.529 4.258 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cl)cc1 100712025 OCOMGUVWMJYQJY-HKBOAZHASA-N 449.850 4.299 5 40 IIBB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 20375527 AVMXLAFLBQCGDD-YMPZKCBVSA-N 427.476 4.041 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1NS(=O)(=O)c1ccccc1 218409646 BUHYFYFBXOPZAO-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB COc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3)nc2-c2ccc(F)cc2)cc1 408693734 CRKDKRWMUGFVSN-UHFFFAOYSA-N 433.399 4.243 5 40 IIBB CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)CC1 17718606 QBRMNBKKGPZQKU-QFIPXVFZSA-N 437.496 4.008 5 40 IIBB CC(C)CCSc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1[N+](=O)[O-] 25269822 OWRQUPQVWDHFIH-UHFFFAOYSA-N 447.582 4.393 5 40 IIBB CCOC(=O)N1CCN(C(=O)Nc2ccc3sc4nc5ccccc5nc4c3c2)CC1 33859308 WPASZBJUWQRORL-UHFFFAOYSA-N 435.509 4.304 5 40 IIBB COc1cc(OCC(=O)NCCSCc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 219821585 NRLDFGVBOAIRQV-UHFFFAOYSA-N 445.324 4.339 5 40 IIBB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 409351629 XWYHVEHAJFJAIB-ODLFYWEKSA-N 426.450 4.301 5 40 IIBB C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 8383609 MSIVOPKUKOCDCT-UZLBHIALSA-N 444.484 4.137 5 40 IIBB O=C(c1cc(NC[C@H]2CCCO2)c2nc3ccccc3c(=O)n2c1)c1cc(Cl)ccc1O 9578694 DGROSVJMQPEKBM-MRXNPFEDSA-N 449.894 4.029 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 16195937 KAYQBIUYHBBELR-MYNGYRLFSA-N 426.428 4.000 5 40 IIBB CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 100115016 LEEWAGAMSISGKO-AFBRKHSXSA-N 435.480 4.394 5 40 IIBB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c([N+](=O)[O-])c3)N21 222654725 FNDCGTZUTDWKSZ-KNXALSJPSA-N 449.330 4.437 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@H]2c2ccccc2[N+](=O)[O-])cc1 2751115 PRKQJZMYYXYJBS-JOCHJYFZSA-N 440.415 4.433 5 40 IIBB CC(C)CN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1nc2ccccc2s1 12529321 ZGMJJGHHALIACT-UHFFFAOYSA-N 440.525 4.344 5 40 IIBB CCN(c1ccc(NC(=O)c2cc(OC)c(OCCOC)cc2[N+](=O)[O-])cc1)C(C)C 12750466 NMWWINHUWDUAEQ-UHFFFAOYSA-N 431.489 4.116 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712861 QWAYIRMCKGMZAF-INIZCTEOSA-N 446.312 4.085 5 40 IIBB CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)CCC2 14664888 RKHJBUAXBSWHKR-GOSISDBHSA-N 447.944 4.227 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1C 15529216 PLOZAAPTRHZCMH-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1c(Cl)cccc1N(CCCC(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O 222666965 PBWJBYHNMAICSU-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB CCC(C)(C)c1ccc(OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408672569 VLZVIAGDHUFOQK-HNNXBMFYSA-N 426.469 4.250 5 40 IIBB CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408574480 UXYDENHBMRNHSR-FQEVSTJZSA-N 444.513 4.102 5 40 IIBB CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 2091840 ZXDBAOLIMGMVNG-SNVBAGLBSA-N 433.442 4.118 5 40 IIBB Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CCCn1nc([N+](=O)[O-])cc1C 8442713 BXAFEJGSRGVIMA-UHFFFAOYSA-N 430.896 4.034 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 8810755 OFVIDECTFNFUPS-UHFFFAOYSA-N 447.419 4.235 5 40 IIBB O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)NCc1ccc(Cl)cc1 12621193 FPGLKUMHEBIIRD-UHFFFAOYSA-N 445.903 4.102 5 40 IIBB Cc1c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] 13855778 APPMFPQHBQZUNY-NSHDSACASA-N 446.312 4.003 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220573969 SOMBLLHJKKGMPF-GOSISDBHSA-N 439.921 4.048 5 40 IIBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])c(OC)c2)nnc1-c1cccc(Cl)c1 408559235 YNWIFSKJGDYKCV-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 409387104 ZOKUSKVEUYIEFR-UHFFFAOYSA-N 432.889 4.414 5 40 IIBB Cc1nc(-c2cccc(-c3noc(Cn4c5ccccc5c(=O)c5ccccc54)n3)c2)n[nH]1 547169718 GIZGQUBJNXFITC-UHFFFAOYSA-N 434.459 4.347 5 40 IIBB NC(=O)c1sc2nc(C(F)F)cc(C3CC3)c2c1NC(=O)c1ccc([N+](=O)[O-])cc1 2791069 WBJUIENJUSVMNJ-UHFFFAOYSA-N 432.408 4.371 5 40 IIBB C[C@@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl 12735767 CSPABRNAMFNFAJ-CYBMUJFWSA-N 437.327 4.144 5 40 IIBB O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Br)cc1 17101108 OBQCOILPYHDAAU-UHFFFAOYSA-N 437.300 4.094 5 40 IIBB Cn1cnnc1Sc1ccc(C(=O)N2CCC[C@H]2/C=C/c2ccccc2)cc1[N+](=O)[O-] 96002276 UXSREYSFWQNXRZ-CKDFRHGISA-N 435.509 4.193 5 40 IIBB Cc1ccccc1N1O[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1ccc(F)cc1 6162641 IOVYATFMQVVEGT-YPAWHYETSA-N 447.422 4.093 5 40 IIBB CNc1cc(N2CCN(C(=O)c3cccc(OCc4ccccc4)c3)CC2)ccc1[N+](=O)[O-] 8997600 HZXHUEUNQLFOKJ-UHFFFAOYSA-N 446.507 4.178 5 40 IIBB CC1(C)c2cc(Br)ccc2N2CCC(=O)N[C@@]21/C=C/c1cccc([N+](=O)[O-])c1 9292284 YTIDZAJDSWRMEB-DJGBTNNQSA-N 442.313 4.385 5 40 IIBB COc1cccc(OCc2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1 19927425 WYWYUXWHVKOMDC-UHFFFAOYSA-N 435.845 4.194 5 40 IIBB O=C(CSc1ccc(F)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 22885378 YWPQHRGQZNKXEB-UHFFFAOYSA-N 443.422 4.194 5 40 IIBB O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 59503326 NPCPMPDUCVSLEO-ISQHLFTMSA-N 430.847 4.125 5 40 IIBB COc1ccc(Cn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2432315 RUWJNZCROKNSGD-UHFFFAOYSA-N 429.520 4.353 5 40 IIBB C[C@@H](OC(=O)/C=C/c1cc(Br)ccc1F)C(=O)Nc1ccccc1[N+](=O)[O-] 9545975 ZOWSUAIGHAQNMH-OALRPVAKSA-N 437.221 4.080 5 40 IIBB C[C@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 8383611 MSIVOPKUKOCDCT-OXJNMPFZSA-N 444.484 4.137 5 40 IIBB CC[C@@H](C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 9426410 AFNZZPSCZLWYAB-MRXNPFEDSA-N 445.541 4.148 5 40 IIBB O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9450568 PAPTXSWQOZGLSQ-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB O=C(c1ccc([N+](=O)[O-])cc1)n1nc(NCc2cccs2)nc1NCc1cccs1 12342315 ZZRFIHFXOSSVJE-UHFFFAOYSA-N 440.510 4.222 5 40 IIBB Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 24752019 QLDZLNBUAPWUST-UHFFFAOYSA-N 431.514 4.029 5 40 IIBB CC(C)n1ncc2c(-c3ccc4c(c3)n(C)c(=O)n4C)c3oc4cc(O)ccc4c3nc21 95478936 XBXKKAOOUQSBBL-UHFFFAOYSA-N 427.464 4.475 5 40 IIBB CCn1c(S/C(=C\c2cc([N+](=O)[O-])ccc2O)C(=O)O)nnc1-c1ccc(Cl)cc1 408634382 QLWMHMIGGNBFPB-YBEGLDIGSA-N 446.872 4.450 5 40 IIBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408906524 GNIFDHLTIUEWJR-LZWSPWQCSA-N 441.440 4.187 5 40 IIBB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)NC1=S 409084605 WVWWCRNQMHSXTM-BOPFTXTBSA-N 431.901 4.295 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)cnc32)cc1Cl 2247420 DUTJSFATDJLNQL-INIZCTEOSA-N 445.910 4.424 5 40 IIBB Cc1c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)cccc1[N+](=O)[O-] 8810757 KZRNFJPKCAZCKW-UHFFFAOYSA-N 447.419 4.235 5 40 IIBB COc1ccc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c([N+](=O)[O-])c1 12878570 KTVGUIGTQAXYOI-UHFFFAOYSA-N 441.494 4.105 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)o1 106753994 FEOMSKYFJKPJKF-MFOYZWKCSA-N 430.438 4.151 5 40 IIBB COc1c2c(cc3c1[C@@H](CC(=O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 2102514 CUEFXDQMKUXRAS-MRXNPFEDSA-N 433.322 4.133 5 40 IIBB biogenic C[C@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1 9469670 MVUGHORMBYBHDU-HNNXBMFYSA-N 442.431 4.389 5 40 IIBB COc1cc(C(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)c([N+](=O)[O-])cc1OC 10330576 UWLICZNFTMFGSP-QFIPXVFZSA-N 449.507 4.332 5 40 IIBB O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)c([N+](=O)[O-])c1 40134434 FIVCJPAEQHLHLH-UHFFFAOYSA-N 428.798 4.061 5 40 IIBB O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)N[C@H](Cc1ccccc1)c1ccccc1 13004120 DIPJQERYYOGUJX-OAQYLSRUSA-N 445.475 4.383 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 28786882 XGCSQWMBKNZOKR-UHFFFAOYSA-N 446.488 4.333 5 40 IIBB CCOC(=O)C1CCN(c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2[N+](=O)[O-])CC1 40587980 PROVZJJGXMIQKX-UHFFFAOYSA-N 440.287 4.215 5 40 IIBB O=C(COc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1cccc2ccccc12 59417134 FZZQYCWQUQSLST-UHFFFAOYSA-N 434.370 4.341 5 40 IIBB Cc1cccc(N(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)c1C 222634380 UGVYATJMLXRCMY-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccc([N+](=O)[O-])cc1 409168554 MMNHDEKKZYVWJN-UHFFFAOYSA-N 440.481 4.210 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(OC)c1 2393143 BEAXMLVCYXEFLL-UHFFFAOYSA-N 443.507 4.027 5 40 IIBB Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1Cl 14069852 ASSPVPSYLHEAPW-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB COc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1cc(-c2nc3cccnc3o2)ccc1C 16347442 GMKHGUSXQGIPRL-UHFFFAOYSA-N 434.408 4.133 5 40 IIBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223809734 NUUNHDKZYJSRDS-FQEVSTJZSA-N 429.492 4.000 5 40 IIBB COc1ccccc1NC(=O)COc1ccc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1OC 408542933 LWITZXBXUYQCKB-PKNBQFBNSA-N 439.424 4.096 5 40 IIBB CCCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21 9331417 FSGMCVYFDRGUPS-UHFFFAOYSA-N 439.497 4.402 5 40 IIBB COC(=O)C1CCN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c(OC)c2)CC1 15924705 BRCXHKMUZLLQPF-UHFFFAOYSA-N 448.859 4.074 5 40 IIBB O=C(Nc1cccc(Cl)c1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 16399007 FEPDVGFOGGSMNY-UHFFFAOYSA-N 438.874 4.182 5 40 IIBB O=C(Oc1ccc(/C=C2/SC(=S)N=C2O)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 33909253 HOZAUJCRLNXCHL-LHHJGKSTSA-N 431.407 4.051 5 40 IIBB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 222629255 UKCAMEVIVBEHEV-QGZVFWFLSA-N 443.569 4.160 5 40 IIBB O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1cccc([N+](=O)[O-])c1 1837426 WUWCTFCXWNQHPD-HYLYESJESA-N 446.200 4.100 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCOC(C)C)C3=O 1879637 UJZYOUOQQNOBQJ-OAQYLSRUSA-N 436.464 4.370 5 40 IIBB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 9463323 ZVFJGJUCYWZNSA-UHFFFAOYSA-N 449.341 4.373 5 40 IIBB Cc1ccc(-c2csc3ncn(CC(=O)N(C)c4ccc([N+](=O)[O-])cc4)c(=O)c23)s1 10665383 WPTPIJSUSYHCRQ-UHFFFAOYSA-N 440.506 4.066 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc([N+](=O)[O-])cc1Cl 20611559 ZPUIBVBGFFWDRB-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 79065661 KWAQAJPJOWQNNW-HNNXBMFYSA-N 431.514 4.027 5 40 IIBB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1cc([N+](=O)[O-])ccc1Cl 219152615 OZCOTCHEVVZDIA-UHFFFAOYSA-N 443.868 4.063 5 40 IIBB C[C@@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1F 10723326 RKGZHSMBLGMQAD-CQSZACIVSA-N 436.414 4.003 5 40 IIBB O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 13633040 FCSGCDPNWGIKJM-UHFFFAOYSA-N 435.311 4.438 5 40 IIBB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc([N+](=O)[O-])ccc1Cl 20633350 IQBYIICQMWXVQS-IBGZPJMESA-N 442.859 4.076 5 40 IIBB COc1ccc(CN(C)C(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 25474893 LCZOXKVDFOFVBE-UHFFFAOYSA-N 447.491 4.173 5 40 IIBB O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 40142344 BVVJONDXNHJGJC-UHFFFAOYSA-N 426.816 4.290 5 40 IIBB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 223070426 UVSPJFOPRQPYQS-RTWAWAEBSA-N 438.509 4.259 5 40 IIBB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2)cc1 9882962 QAHGNIAHQPNIHV-SNVBAGLBSA-N 433.877 4.161 5 40 IIBB COc1ccc(CNC(=O)C2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 12553794 FMFYMHYDTJKCSE-UHFFFAOYSA-N 437.418 4.155 5 40 IIBB O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)C1c3ccccc3C2(Cl)c2ccccc21 59418753 MEMZBGHAQFNLRH-ISQHLFTMSA-N 430.847 4.342 5 40 IIBB COc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O 95470752 UZTMHGCZUOEXDD-UHFFFAOYSA-N 442.225 4.142 5 40 IIBB CCOC(=O)c1c2ccc(OCC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2n2ccccc12 8855505 OZGMDNGSFLHOTE-UHFFFAOYSA-N 433.420 4.195 5 40 IIBB COc1ccc([N+](=O)[O-])cc1Nc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl 16227092 DMXNUSUBYZZCTN-UHFFFAOYSA-N 430.892 4.482 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1 907621 RZPKAUKEXBWMSO-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 2478540 NDZOPIAFILCWNA-BBITVKMKSA-N 426.428 4.000 5 40 IIBB CC(C)c1ccc(N2C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)cc1 9231882 GQQIHUMIAPQVFC-AWEZNQCLSA-N 446.301 4.472 5 40 IIBB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 13137887 MEUGMELZSGWEOP-CCEZHUSRSA-N 443.525 4.200 5 40 IIBB O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 58059106 LWRXUYOENUNHKQ-UHFFFAOYSA-N 445.884 4.230 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 59133037 YAVXNOPPCZRGQZ-GIDUJCDVSA-N 437.477 4.356 5 40 IIBB CCOC(=O)c1cccc(N(CC)C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c1 48300396 JQOJFLUTSQSDSN-UHFFFAOYSA-N 425.485 4.041 5 40 IIBB O=C(c1ccc(N2CCc3ccccc3C2)cc1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 58282390 TXTJHCDCHDWQPA-UHFFFAOYSA-N 442.519 4.120 5 40 IIBB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1 13114224 KNWFJKUGMNNJMG-XMMPIXPASA-N 448.475 4.249 5 40 IIBB O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cc([N+](=O)[O-])ccc1Cl 40106691 IJYRVQHVBRVQJD-UHFFFAOYSA-N 428.798 4.061 5 40 IIBB COc1ccccc1[C@@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCCCC1 59782448 UGOBJEAXCGULOG-JOCHJYFZSA-N 438.528 4.135 5 40 IIBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 222557966 HOSZGIYZFGIZRF-IBGZPJMESA-N 431.920 4.123 5 40 IIBB CCOP(=O)(OCC)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 2334062 WEPBQRMTZISEFA-GFCCVEGCSA-N 433.612 4.287 5 40 IIBB N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2[N+](=O)[O-])S1 16449897 RSEDZQUXRWWWEC-NVNXTCNLSA-N 434.271 4.075 5 40 IIBB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1 16899408 CDJIJCWVUSCUAA-AWEZNQCLSA-N 429.351 4.194 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 17101323 KXQOXZRXUOPXSE-UHFFFAOYSA-N 437.477 4.309 5 40 IIBB C[C@@H]1CCCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)C1 22852287 HULICWCIKLNCFS-DYVFJYSZSA-N 439.497 4.486 5 40 IIBB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1cccc(Cl)c1 102759730 LCMWRHVBRKMAMK-PCCBWWKXSA-N 449.850 4.299 5 40 IIBB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)cc1C 222530315 FZVHMMRPSKEHIK-LEWJYISDSA-N 447.557 4.024 5 40 IIBB O=C1C[C@H](c2ccccc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 2332011 SWDUQTIMLPCAJZ-MRXNPFEDSA-N 431.477 4.238 5 40 IIBB O=[N+]([O-])c1ccc(NCCN(CCO)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 8986605 FHZDBTLOVDFBCB-UHFFFAOYSA-N 448.785 4.086 5 40 IIBB CCc1ccc([C@@H](NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1 26792586 JTVOIYNBJCRQIE-QFIPXVFZSA-N 425.485 4.359 5 40 IIBB C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C\N=O)C=C1)Cc1ccccc1 38160779 LPUDKTVHQLCPJS-BWAHOGKJSA-O 431.560 4.333 5 40 IIBB Cc1c(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cccc1[N+](=O)[O-] 57317301 XPBAIXUSTZCJHB-UHFFFAOYSA-N 431.773 4.075 5 40 IIBB Cc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)c([N+](=O)[O-])cc1C 13042551 ZIUSWGREUHEXSE-UHFFFAOYSA-N 442.859 4.155 5 40 IIBB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 16685007 FWICQZHDLCSCPF-VMPITWQZSA-N 441.793 4.377 5 40 IIBB O=C(CCn1cnc([N+](=O)[O-])c1)Nc1ccc(Oc2ccc(Br)cc2)cc1 24750749 LFSUMCFPVMYVAF-UHFFFAOYSA-N 431.246 4.375 5 40 IIBB O=C1N/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)N1Cc1ccccc1 409197759 OGXLQZQEFXFMQQ-HYARGMPZSA-N 429.432 4.267 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)o1 786255 PCXACBLBMREXOG-UHFFFAOYSA-N 433.877 4.283 5 40 IIBB COc1c2c(cc3c1[C@H](CC(=O)c1ccc(Br)cc1)[N+](C)(C)CC3)OCO2 2102516 CUEFXDQMKUXRAS-INIZCTEOSA-N 433.322 4.133 5 40 IIBB biogenic O=C(N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3039672 VTDAJFZYIHWUIY-CQSZACIVSA-N 433.635 4.041 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CCSc1ccccc1Cl 3262071 GBJQEQQDBCDGRX-GFCCVEGCSA-N 438.889 4.309 5 40 IIBB C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N(C)Cc1ccccc1 9226690 DTCJVGYINZHTRG-QGZVFWFLSA-N 433.464 4.273 5 40 IIBB C[C@H]1CCCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 16044606 QZQDZJKJPWQGDF-KSSFIOAISA-N 438.513 4.030 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 102711035 PKIPREABKFBABA-XPWALMASSA-N 443.459 4.263 5 40 IIBB O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(I)cc1 218048015 UTMDZXYGMRPDAF-UHFFFAOYSA-N 428.251 4.071 5 40 IIBB C[C@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 9119186 OBWRQPQNDWFVJV-HNNXBMFYSA-N 447.513 4.061 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Cl)n1C 9384500 AMUGBLGDKKNVCS-LLVKDONJSA-N 447.904 4.172 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc([N+](=O)[O-])ccc1Cl 16071073 KRKIVBRITHVZOI-UHFFFAOYSA-N 437.905 4.065 5 40 IIBB CC[C@H](C(=O)Nc1ccc(C)c(Cl)c1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222536029 NIZOFEZNKHVAON-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(C)c1 409026188 IJOGNEXLZVWCNX-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB C[C@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)c2ccccc2)n31 9292206 OMADAUZCPFMPOT-LBPRGKRZSA-N 434.550 4.087 5 40 IIBB O=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1cccc([N+](=O)[O-])c1 12237516 LMNDKEYAVMNOEX-UHFFFAOYSA-N 437.419 4.014 5 40 IIBB COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@@H]2[N+](=O)[O-])cc1 16038071 BXQZNEAZIRJQPO-OLKYXYMISA-N 427.460 4.080 5 40 IIBB COCCN1C(=O)c2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1ccc(Cl)cc1Cl 35169969 KXAFKJYNYYUPMV-LJQANCHMSA-N 447.278 4.483 5 40 IIBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224976350 ZYJHENFZBKRIOY-ROUUACIJSA-N 443.569 4.160 5 40 IIBB CCOC(=O)C(C(=O)OCC)[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccc(CC)cc2)c1 4106765 ZCQCKMRTOVMVCX-FQEVSTJZSA-N 429.469 4.144 5 40 IIBB COc1ccc(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1OC 9715201 IMOXVJAKOYJHMQ-UHFFFAOYSA-N 443.481 4.025 5 40 IIBB Cc1ccc(C2=NN(C(=O)COC(=O)c3cccc([N+](=O)[O-])c3C)[C@@H](c3ccco3)C2)cc1 11398056 HNTARAVWAXMFMG-OAQYLSRUSA-N 447.447 4.339 5 40 IIBB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 13842446 DERZYGNEYWETHH-UHFFFAOYSA-N 441.513 4.157 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1Nc1cccc(Br)c1 15304394 JDTSGNMVUQAZRD-UHFFFAOYSA-N 425.182 4.394 5 40 IIBB CCOc1ccc(C(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1[N+](=O)[O-] 20411766 OAVGMHWSSQQSHU-UHFFFAOYSA-N 429.454 4.421 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CCN(c2ccccc2F)CC1 20894460 SFOLNBSOBBKIJX-UHFFFAOYSA-N 446.442 4.173 5 40 IIBB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OC(C)=O 205699478 JXOJPGDKRSTPGO-YBFXNURJSA-N 442.449 4.155 5 40 IIBB Cc1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)o2)cc([N+](=O)[O-])c1C 205757175 JNJNPHAOKQAKBP-GIJQJNRQSA-N 444.465 4.460 5 40 IIBB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3cc(Br)c(O)c([N+](=O)[O-])c3)N21 260759282 FNDCGTZUTDWKSZ-RLCCDNCMSA-N 449.330 4.437 5 40 IIBB CCN(C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)c1ccccc1 2166579 HVHCSCHGDFLICM-UHFFFAOYSA-N 434.408 4.422 5 40 IIBB O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1 10488141 KGEDLPAAWDKELI-UHFFFAOYSA-N 427.464 4.323 5 40 IIBB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc([N+](=O)[O-])c1O 34908996 NYLXTTGKKKHHOO-VIZOYTHASA-N 438.820 4.338 5 40 IIBB Cc1cccc(NC(=O)c2cc([N+](=O)[O-])cc3c2-c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C3=O)c1 8448358 AHCKFPOMPIKMLW-UHFFFAOYSA-N 448.347 4.183 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O 10187832 QOFXLNBXRCARAA-UHFFFAOYSA-N 448.262 4.373 5 40 IIBB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 12977948 DFXNRGWVXZWFOK-VWLOTQADSA-N 447.491 4.198 5 40 IIBB COc1ccc2nc3sc4c(SCC(=O)Nc5cc(C)on5)ncnc4c3cc2c1 13086140 SYFIYUSMIISKBT-UHFFFAOYSA-N 437.506 4.429 5 40 IIBB COc1c(C)cccc1C(=O)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 17095855 WPPCRLZWSZZCPC-UHFFFAOYSA-N 428.495 4.162 5 40 IIBB O=C1OC(c2ccc(F)cc2)=N/C1=C\c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 59959053 JBXRXUAVOMQOIG-MOSHPQCFSA-N 432.363 4.298 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O 138817971 ZSWIONIISWSYRQ-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224980687 WDSVCXJKNQATHH-LJQANCHMSA-N 437.540 4.046 5 40 IIBB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408638428 CFSZAELYXYKPBV-JTQLQIEISA-N 438.665 4.002 5 40 IIBB S=C(Nc1ccc2[nH]c3nc4ccccc4nc3c2c1)N1CCN(c2ccccn2)CC1 408974926 FYIWRKOZCSOJAU-UHFFFAOYSA-N 439.548 4.178 5 40 IIBB O=C(Nc1cnn(CC(F)(F)F)c1)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1 2796209 MZSLYRITGZRSBU-UHFFFAOYSA-N 444.753 4.431 5 40 IIBB Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cccc1[N+](=O)[O-] 15791025 FWGWJIIGKJZMNP-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB CN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1)S(=O)(=O)c1ccccc1 218303470 RBHVUANUQSLWQT-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 218406239 NXEUALAVYIPBTP-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3[N+](=O)[O-])o2)c1 19929001 WGUQLGVCFVVDBX-UHFFFAOYSA-N 444.469 4.010 5 40 IIBB O=c1c2cc([N+](=O)[O-])ccc2nc2n1CC/C2=C\c1ccc(OCc2cscn2)cc1 98004316 DBZZOTGAHUOJNX-OQLLNIDSSA-N 432.461 4.285 5 40 IIBB Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)c1 2256718 WQSVQEOVLRAQCF-LJQANCHMSA-N 439.519 4.388 5 40 IIBB CCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)cnc32)cc1 2360580 LJCGVKVESRLRGP-UHFFFAOYSA-N 437.459 4.324 5 40 IIBB O=C(Nc1ccccc1C(=O)Nc1nnc(-c2ccccc2)o1)c1ccc([N+](=O)[O-])cc1 9062123 DDCYTUSZJLANAZ-UHFFFAOYSA-N 429.392 4.149 5 40 IIBB COc1cc(Br)cc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c(=O)oc12 10434240 KCIGBSFDEYDRTR-UHFFFAOYSA-N 433.214 4.033 5 40 IIBB Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1Cl 14069858 JCUBFGHPFOCPMZ-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB CCn1c(S[C@H](C)c2nnnn2-c2ccccc2)nc2cc3ccccc3cc2c1=O 40127709 XBIQFSNOLHJESD-OAHLLOKOSA-N 428.521 4.399 5 40 IIBB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408996731 AIDBMSZNZCQAIY-HSQYWUDLSA-N 439.512 4.127 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(C[C@H]1CCCO1)C3=O 9185500 NVDSPUKWHDYOCA-DYESRHJHSA-N 434.448 4.042 5 40 IIBB CCOc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1OCC 9381050 HDNRUUVHMVSXIW-UHFFFAOYSA-N 429.498 4.137 5 40 IIBB COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1ccc([N+](=O)[O-])cc1 13617210 IDNDBDHIQFWSDN-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)CNc1cc(C(F)(F)F)ccc1N1CCCC1 10844891 YBCWRYYLBASXQP-UHFFFAOYSA-N 438.406 4.273 5 40 IIBB CC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717438 BGQDNVWUIQXHKJ-INIZCTEOSA-N 439.921 4.048 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1Br 16226687 DUHZQONUGGFWLK-UHFFFAOYSA-N 444.694 4.146 5 40 IIBB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 18126475 BAOOYJHBRZQXGB-ZLNRFVROSA-N 443.459 4.208 5 40 IIBB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257347 YGVGGSASMDVUBZ-UHFFFAOYSA-N 430.848 4.034 5 40 IIBB CC[C@@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)c(C)c1 222368060 CYSJLXXHVIHFDV-OAQYLSRUSA-N 447.557 4.025 5 40 IIBB CNc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] 28911267 HKJNQBSMWYKQGU-JOCHJYFZSA-N 432.436 4.179 5 40 IIBB O=C1NC(=O)/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)N1 34688858 BZMFQOLKIYFMPV-IZZDOVSWSA-N 427.722 4.240 5 40 IIBB CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 8843887 CQWNNQFSEGVEOO-SFHVURJKSA-N 430.917 4.297 5 40 IIBB CCCCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21 16995247 PBLXQHBIZXNHCR-UHFFFAOYSA-N 439.497 4.402 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c([N+](=O)[O-])c1 9630555 XUECRHJEVZQHJS-UHFFFAOYSA-N 435.465 4.475 5 40 IIBB Cc1c(C(=O)OC(C)C)sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C 19647189 UYBPXDDJTVWWDS-UHFFFAOYSA-N 448.497 4.276 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c([N+](=O)[O-])c1 19929103 CQBHWRFTJNJOBQ-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB CC[C@@H](C(=O)Nc1ccc(Cl)cc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535518 PKBPEDKNUDYPIE-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408640487 IXGBDRJOPGYXRO-JTQLQIEISA-N 438.665 4.002 5 40 IIBB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409099799 UFOZJYYGQGXAGA-ZXYWRSMDSA-N 427.423 4.049 5 40 IIBB O=c1c2ccccc2n2c(SCc3cccc([N+](=O)[O-])c3)nnc2n1-c1ccccc1 3291843 LGPVGGULJNZJRF-UHFFFAOYSA-N 429.461 4.234 5 40 IIBB Cc1ccc(NC(=O)[C@H](NC[C@@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 12599900 KISILZSJGINQGN-WZONZLPQSA-N 433.464 4.013 5 40 IIBB CCOc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccccc1 223258837 WVIVHOLLUAWVMR-UHFFFAOYSA-N 441.465 4.047 5 40 IIBB O=C(OCc1cccc([N+](=O)[O-])c1)c1cccc(C(=O)OCc2cccc([N+](=O)[O-])c2)c1 409176974 CUBAVOKRQYTEGG-UHFFFAOYSA-N 436.376 4.217 5 40 IIBB CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Br)cc1 2419984 NTIDMJHYTMPMCL-UHFFFAOYSA-N 434.297 4.456 5 40 IIBB Cc1c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cccc1[N+](=O)[O-] 8810922 FXQLFCZXPACHDZ-UHFFFAOYSA-N 447.419 4.235 5 40 IIBB O=C(COC(=O)c1cccc(OC(F)F)c1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9373565 HPYZWVQROODYLV-UHFFFAOYSA-N 434.273 4.011 5 40 IIBB C[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1Br 12553783 IUMHXEJCFOZTNF-CQSZACIVSA-N 432.318 4.451 5 40 IIBB COc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)cc1[N+](=O)[O-] 33655826 XQLCHEWCAFRMBB-UHFFFAOYSA-N 448.932 4.374 5 40 IIBB CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2c(OC)cccc2s1 12140856 WWDLOOAJJUTCME-UHFFFAOYSA-N 428.514 4.202 5 40 IIBB O=C1[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 103155153 HREGPZMTQIRBRK-BDXSIMOUSA-N 449.246 4.361 5 40 IIBB CSc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1NC(=O)C(C)C 223413335 DKJGNOCSEWWKIB-UHFFFAOYSA-N 443.934 4.365 5 40 IIBB Cc1nc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)n(C2CCCC2)c1C 10350527 ALMGBVMLHSXAKD-UHFFFAOYSA-N 446.529 4.415 5 40 IIBB COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)cc1Br 16226634 CZIWJUDXPULVCS-UHFFFAOYSA-N 430.052 4.381 5 40 IIBB Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)c1 39752774 AGSBEDRCFRUOBC-UHFFFAOYSA-N 443.419 4.458 5 40 IIBB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)o2)c1 216060230 QESHGYYGFKWRPP-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB CC[C@@H](C(=O)Nc1ccccc1C(C)C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222537697 HIXJADCMWZZQMH-IBGZPJMESA-N 433.530 4.210 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223032056 VYYJKOTUZMSARC-HZPDHXFCSA-N 431.920 4.123 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2C)c1 224121110 GAXSPBLLXBFTRT-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3O)n2-c2ccccc2)c2nonc12 408606837 RDRMQVXJGWDMAA-UHFFFAOYSA-N 432.421 4.236 5 40 IIBB COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1 2298075 VIRZHQVXPJZYNF-UHFFFAOYSA-N 427.508 4.245 5 40 IIBB COc1ccc(-c2nc3oc4cc(OC)ccc4c(=O)c3c(=O)n2Cc2ccccc2)cc1 2342422 DABAAEJTKJPARY-UHFFFAOYSA-N 440.455 4.235 5 40 IIBB C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccccc2)CC1 8994579 KVFGZGCDJZSHPL-SFHVURJKSA-N 428.488 4.062 5 40 IIBB COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-] 9588735 QHVKPOCGOOYPLY-UHFFFAOYSA-N 432.738 4.071 5 40 IIBB C[C@H](CC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 12782578 WNWVAMPMIHZYLB-CYBMUJFWSA-N 431.495 4.016 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 18053888 ZFFMMHDTLNTBLD-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB COc1ccccc1OCc1nnc(SCC(=O)c2cc([N+](=O)[O-])ccc2Cl)o1 19927414 VFHUDUHCFVKPGW-UHFFFAOYSA-N 435.845 4.194 5 40 IIBB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 109023746 RNFFYHQKNHJMGL-UHFFFAOYSA-N 431.905 4.082 5 40 IIBB CCc1cccc(CC)c1NC(=O)[C@@H](CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222537538 VNIMXSGPGHXVGH-LJQANCHMSA-N 447.557 4.211 5 40 IIBB Cc1c(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)ccc2c1oc(=O)c1ccccc12 629669 NSSBEODYFGIYAJ-INIZCTEOSA-N 431.444 4.475 5 40 IIBB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C[S@](=O)C3)c1C 11726341 KTMUTVJNNNFNMM-SSEXGKCCSA-N 444.900 4.065 5 40 IIBB COc1ccccc1N1C(=N)S/C(=C/c2ccc(Br)c([N+](=O)[O-])c2)C1=O 12371763 ZQASJJHGVGVFOH-OXHXXULQSA-N 434.271 4.422 5 40 IIBB COc1ccc(-c2ccc(CO)o2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 20142752 TZJGJQWKXMDZKT-UHFFFAOYSA-N 437.452 4.208 5 40 IIBB COc1ccc(OCCn2c(NC(=O)c3ccc([N+](=O)[O-])cc3)nc3ccccc32)cc1 924130 QGIWNCHFRGIVOT-UHFFFAOYSA-N 432.436 4.284 5 40 IIBB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1 9136859 VETSQNFMVJGRFF-UHFFFAOYSA-N 442.453 4.048 5 40 IIBB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 12565788 ATDVXGLIEHJXOV-UHFFFAOYSA-N 442.859 4.361 5 40 IIBB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 13769931 LRTXWKMPYITVEG-ZRBLBEILSA-N 443.459 4.263 5 40 IIBB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 15924555 BKHUWZVSRNCRBJ-UHFFFAOYSA-N 439.475 4.167 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)cc1[N+](=O)[O-] 17096747 VVISAIDPEDHTJD-UHFFFAOYSA-N 430.269 4.046 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1cccc(Cl)c1 102759727 LCMWRHVBRKMAMK-ACRUOGEOSA-N 449.850 4.299 5 40 IIBB COc1ccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(C)C)cc1 11614637 URWVHLSSAWHSHB-QHCPKHFHSA-N 442.515 4.452 5 40 IIBB C[C@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408996734 AIDBMSZNZCQAIY-WTOYTKOKSA-N 439.512 4.127 5 40 IIBB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)OCc1nc2ccccc2c2ccccc12 9245198 XFJCWWCTEMIHRI-UHFFFAOYSA-N 429.432 4.160 5 40 IIBB CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC 9552381 AILIKIATABHSDP-BCRSCGJKSA-N 448.859 4.239 5 40 IIBB Cc1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)oc2ccccc12 9539428 DHJVWGGGBBBIPU-UHFFFAOYSA-N 433.214 4.207 5 40 IIBB O=C(c1occc1-c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 12526900 DIWHBLNDMFMAGM-UHFFFAOYSA-N 428.448 4.365 5 40 IIBB Cc1ccc(CN2CCCN(C(=O)Cn3c4ccccc4c(=O)c4ccccc43)CC2)cc1 12527486 PHISKXMQTAZGDW-UHFFFAOYSA-N 439.559 4.198 5 40 IIBB C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 12929196 OSPCTKKHEGHAHE-ZDUSSCGKSA-N 444.871 4.270 5 40 IIBB COc1cc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)ccc1N1C(=O)c2ccccc2C1=O 19637847 DRVLUYVGLLUSLC-FMIVXFBMSA-N 443.415 4.056 5 40 IIBB C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@H]2c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 260756021 CXRDKVVWWNXDDF-DFKRKDTASA-N 435.303 4.047 5 40 IIBB CCCCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2ccccc2c1=O 3322365 VEUICRXKEBVVLS-UHFFFAOYSA-N 427.482 4.264 5 40 IIBB O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 12824251 UHUJIYBOTKITOD-RMKNXTFCSA-N 445.353 4.357 5 40 IIBB COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)Nc2ccccc2)c1C 13401198 LJHTZDBHSZDELR-UHFFFAOYSA-N 439.449 4.256 5 40 IIBB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 19636426 ZQEMBWCVHKJRRU-OAHLLOKOSA-N 442.541 4.072 5 40 IIBB O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(Oc2ccccc2)cc1 52537614 OBVMYWSCQAMPKY-UHFFFAOYSA-N 432.480 4.148 5 40 IIBB COc1ccc(Br)cc1[C@H](CO)N[C@@H](C)[C@H](C)Cc1ccccc1[N+](=O)[O-] 95451054 NIPDUJUCBARQPZ-GLJUWKHASA-N 437.334 4.256 5 40 IIBB COc1ccc(CN(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 100673196 XYPQCWDBERHMLC-UHFFFAOYSA-N 439.384 4.454 5 40 IIBB CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1 608875848 YVFXCMLVGKSGDB-UHFFFAOYSA-N 442.375 4.027 5 40 IIBB CCOC(=O)c1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)cnc32)c1 2251359 MVDXUWYLSOGZSV-UHFFFAOYSA-N 441.491 4.116 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1Cl 9159016 HRZXSIHCOZNBTG-UHFFFAOYSA-N 433.899 4.364 5 40 IIBB O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1 15433518 BUZMMWXFCQOGDU-UHFFFAOYSA-N 443.422 4.194 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCCc2ccc(O)cc2)c([N+](=O)[O-])c1 40155562 GQFNTSIDYGFUED-UHFFFAOYSA-N 441.509 4.170 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 101237112 IVBAGKFXHHRVFK-VJBWXMMDSA-N 443.459 4.263 5 40 IIBB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 225037546 UYFSSDSEZZLALP-UHFFFAOYSA-N 440.477 4.020 5 40 IIBB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)c(C)cc1Br 408649307 ZYRWYRSQTGJHMH-CQSZACIVSA-N 446.301 4.274 5 40 IIBB CCOc1ccc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)c([N+](=O)[O-])c1 9562898 SFMBATOKBDGNNQ-UHFFFAOYSA-N 437.481 4.229 5 40 IIBB CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc2c(c1)CCC2 14664890 RKHJBUAXBSWHKR-SFHVURJKSA-N 447.944 4.227 5 40 IIBB CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220695109 NXVOZOZGLAZHSN-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 408684220 NBBJRBANMYRDGJ-JOCHJYFZSA-N 437.473 4.201 5 40 IIBB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O 979836 VJENEWYIPMWWFJ-NVNXTCNLSA-N 436.829 4.108 5 40 IIBB O=[N+]([O-])c1cc(C(F)(F)F)ccc1NS(=O)(=O)c1ccc(Br)cc1 9635314 CWOJZCPPTAXHQC-UHFFFAOYSA-N 425.182 4.177 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1c(NCc2ccccc2)nc2ccccc21 9731285 QEWNTPSVBSGTDG-UHFFFAOYSA-N 431.452 4.204 5 40 IIBB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12643284 XYGSJSIZTDXQGY-MRXNPFEDSA-N 433.917 4.052 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 28462566 YACJZMKFWXMKPT-UHFFFAOYSA-N 438.893 4.067 5 40 IIBB CCOc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1 408572615 RMNIVTZGZLKMFH-FQEVSTJZSA-N 444.513 4.102 5 40 IIBB CCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3ccccc3[N+](=O)[O-])cc2C1=O 409181373 BRSGEMJYUNMLEA-UHFFFAOYSA-N 430.416 4.315 5 40 IIBB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O 409210047 DGCCWONIZNMJCA-PGSWQMMVSA-N 433.269 4.280 5 40 IIBB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 676220 YXRUSJUXPQYJEK-UHFFFAOYSA-N 447.476 4.279 5 40 IIBB CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 4198962 VLJJWOFKWPBPNS-UHFFFAOYSA-N 428.466 4.270 5 40 IIBB CCc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1 17097462 SKLSITUGSJBGPH-UHFFFAOYSA-N 431.452 4.217 5 40 IIBB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1 21578231 ONPBRLQZUQJPSX-UHFFFAOYSA-N 444.919 4.258 5 40 IIBB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 408563768 PGMQFAWSRVIDIR-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(oc(=O)c3cc(OC)ccc32)c1C 2096045 CZCAOHXIBNDALU-SFHVURJKSA-N 441.480 4.472 5 40 IIBB biogenic O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ncc(C(F)(F)F)cc1Cl 3268446 CRHNOZYHPFWAOC-UHFFFAOYSA-N 438.145 4.111 5 40 IIBB CC(=O)N(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc2c(c1)oc1ccccc12 4084496 LXTJUQFMMBWTDM-UHFFFAOYSA-N 429.388 4.101 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(CCC3=CCCCC3)c2ncn1C[C@@H]1CCCO1 8739112 YRRCIAVCEPYXMC-SFHVURJKSA-N 429.524 4.364 5 40 IIBB COCCCn1ccc2nc3ccn(-c4cc(Cl)cc(Cl)c4)c(=O)c3cc2c1=O 40398705 AIMZIHRXZRFNOL-UHFFFAOYSA-N 430.291 4.044 5 40 IIBB Cn1c(COc2ccccc2Cl)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 89741419 XVHGETMFODACJM-UHFFFAOYSA-N 448.888 4.115 5 40 IIBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1 409268535 VFQLIUFNTMBHAK-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)c1 2211060 HHCWMHJXPNHQAL-UHFFFAOYSA-N 443.507 4.347 5 40 IIBB O=c1c2ccccc2c(=O)c2c1c(NCCN1CCCC1)cc1oc3ccccc3[nH]c12 8964817 MEWDVTBNEJPOBT-UHFFFAOYSA-N 425.488 4.449 5 40 IIBB biogenic CC(C)c1ccc([C@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1 36619010 WRNXTUZUJDAEEP-HNNXBMFYSA-N 430.468 4.314 5 40 IIBB O=c1c2cc3c(=O)n(C4CCCCC4)ccc3nc2ccn1-c1nc(C2CCCCC2)n[nH]1 40399026 PIZJGZYKDRJMFO-UHFFFAOYSA-N 444.539 4.372 5 40 IIBB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl 58159408 UKDPTGBNDVSLAZ-UHFFFAOYSA-N 442.825 4.028 5 40 IIBB CCN(CC)C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408606788 PZYCGGJBBQPNCM-GOSISDBHSA-N 448.932 4.169 5 40 IIBB O=C(OCc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 409177604 AWWGSHGGEUKXJG-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 409179001 MKFZJSCCBJDQGA-YVLHZVERSA-N 445.884 4.486 5 40 IIBB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 8832163 KILASWGPEGBJKC-UHFFFAOYSA-N 442.479 4.490 5 40 IIBB O=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(Cl)c1 102710439 NFJLOKYKERBPCB-PWRODBHTSA-N 449.850 4.299 5 40 IIBB CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 107863850 RBNJRKJKQPQZIE-UHFFFAOYSA-N 440.525 4.365 5 40 IIBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2c(c1)CCCC2 9391429 HYNGAVGKYBJMCH-UHFFFAOYSA-N 443.506 4.015 5 40 IIBB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3[N+](=O)[O-])co2)n1 9829252 YPZUCGMCTVQUDX-UHFFFAOYSA-N 447.856 4.120 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 793026 DSMRIARQJWMQKV-UHFFFAOYSA-N 437.905 4.065 5 40 IIBB Cc1cc(Oc2cc(N3C(=O)[C@@H]4[C@H]5CC[C@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)ccc1Cl 2809557 HCVVJGLGZKTONX-QGFMHUBQSA-N 428.828 4.016 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102743901 WEPISVQXWMCQEK-XPWALMASSA-N 443.459 4.263 5 40 IIBB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1cccc([N+](=O)[O-])c1 851197 UXKKCDZNLVDBGJ-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB CCCCC(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 9062502 SUYZIMUILPKDOR-UHFFFAOYSA-N 425.470 4.494 5 40 IIBB O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc([N+](=O)[O-])cc1Cl 9140981 JINWSJUNCIWFKN-UHFFFAOYSA-N 439.855 4.471 5 40 IIBB O=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCCCCOC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 17381178 JQNBUJKPUOPUCT-PVRNWPCDSA-N 440.408 4.096 5 40 IIBB O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])cc1 57243094 HSVFLBVBEOFZKR-UHFFFAOYSA-N 434.471 4.308 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1[N+](=O)[O-] 850367 OANVWGDUGCBGIS-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 3663312 GTAWFJXAPVFRQO-QGZVFWFLSA-N 428.470 4.094 5 40 IIBB CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535803 FMYICAMHJSVMRT-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB COc1cc2c(c(OC)c1[N+](=O)[O-])C=C[C@@]1(O2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C 8926022 NJDDGUXRBZSIHN-NRFANRHFSA-N 427.413 4.050 5 40 IIBB COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 9064655 KTPIZUGQSINAMM-UHFFFAOYSA-N 448.932 4.374 5 40 IIBB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224077452 VCOBOXGKJYFKFR-GOSISDBHSA-N 443.569 4.018 5 40 IIBB COC(=O)c1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1 408570395 LIROKDWZWMKJJD-IBGZPJMESA-N 426.498 4.089 5 40 IIBB CCOc1cc(CN(C)C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)ccc1OC(F)F 25147304 ZTTKYTVKSLWNIT-UHFFFAOYSA-N 446.410 4.053 5 40 IIBB CCOc1cc([N+](=O)[O-])c(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1OC 28249316 LSEKSVACYVIOJS-UHFFFAOYSA-N 442.468 4.316 5 40 IIBB COc1ccccc1-c1nn(Cn2ccc([N+](=O)[O-])n2)c(-c2ccccc2OC)c1Cl 2733426 SSVJPXGNCXYHRC-UHFFFAOYSA-N 439.859 4.498 5 40 IIBB Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1 8682559 HLBLYTOACCAWND-UHFFFAOYSA-N 443.391 4.358 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9119504 ZUAHRIZNBRVVDT-UHFFFAOYSA-N 443.460 4.067 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 9372925 RDGDYWPWCPGJEF-UHFFFAOYSA-N 449.463 4.216 5 40 IIBB Cc1ccc(-n2ncc3c(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)ncnc32)c(C)c1 9517752 BHRBITDPPRXRMB-UHFFFAOYSA-N 434.481 4.071 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 13714432 ZFFMMHDTLNTBLD-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccc(Cl)cc1 102730966 IPOJZKGPOKENFE-PCCBWWKXSA-N 449.850 4.299 5 40 IIBB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)cs1 12882060 NRRGCXFFYRLMAR-UHFFFAOYSA-N 429.523 4.395 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16399704 PRQPCAWXDVFROV-SNAWJCMRSA-N 440.264 4.126 5 40 IIBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224705866 PDNQNSSNNXPFLS-FQEVSTJZSA-N 445.947 4.370 5 40 IIBB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O 409229136 KFKTUUWWXQXFSG-CPNJWEJPSA-N 428.466 4.247 5 40 IIBB O=C(NCCc1ccc(Cl)cc1)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-] 2577716 HUAMRYMBOVFDED-UHFFFAOYSA-N 445.806 4.088 5 40 IIBB COC(=O)c1cc(C(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)cc([N+](=O)[O-])c1 3230757 NLUTYCVBOXKQOF-JOCHJYFZSA-N 444.871 4.145 5 40 IIBB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 8739352 VRCYDUOMVDJYEI-CYBMUJFWSA-N 442.541 4.123 5 40 IIBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Cl)ccc1OC 14084748 IFEWAUBOHZEIDF-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB CCOc1ccc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 17095896 BBSGMSAYOXJMMK-UHFFFAOYSA-N 428.514 4.111 5 40 IIBB O=C(c1ccc(NCc2ccccc2COc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1 32892681 ZYHVWLJFYSHECS-UHFFFAOYSA-N 447.491 4.258 5 40 IIBB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)ccc1Cl 89365463 HJKPRMFLRGCJTL-UHFFFAOYSA-N 446.868 4.293 5 40 IIBB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 107930647 QRBXNXYUXJSSAB-UHFFFAOYSA-N 426.498 4.377 5 40 IIBB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 225139420 AJKCEPPNEHFNCP-INIZCTEOSA-N 431.920 4.124 5 40 IIBB CCc1nc(S/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)O)n[nH]1 408633530 ZNAOXJOXDVFHJU-ODLFYWEKSA-N 449.492 4.496 5 40 IIBB Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 9009706 GKMXYHLQOQMIKM-UHFFFAOYSA-N 443.415 4.095 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1cccc(C)n1)C3=O 9013264 MAAZSAGSGJTPAR-OAQYLSRUSA-N 427.416 4.463 5 40 IIBB COc1ccc(CCN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC 9220854 POQTWRSTVILPLJ-UHFFFAOYSA-N 441.528 4.307 5 40 IIBB COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-] 409347210 MVVDTKIKJFGXOA-RQZCQDPDSA-N 432.841 4.176 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1F 2413355 PKEBUJFOMADPQU-UHFFFAOYSA-N 431.471 4.158 5 40 IIBB CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 13549734 GSIHRDBJHDKSOS-PXNMLYILSA-N 431.382 4.018 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 13571317 MDHZDXJPBFYMLT-NIJIEXERSA-N 433.489 4.032 5 40 IIBB Cc1ccc(-n2nc(C)c(CC(=O)NCCNc3ccc([N+](=O)[O-])cc3)c2C)cc1Cl 48324281 FFXQKLLREXSJQJ-UHFFFAOYSA-N 441.919 4.130 5 40 IIBB CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 100115014 LEEWAGAMSISGKO-NFRVRCPLSA-N 435.480 4.394 5 40 IIBB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)Cc1ccccc1[N+](=O)[O-] 225152920 MAQCNTJTEKJRMB-QGZVFWFLSA-N 441.503 4.143 5 40 IIBB COc1ccc(C(=O)COC(=O)c2ccccc2NC(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] 408672939 PLDFMBCWINSHKW-UHFFFAOYSA-N 448.431 4.204 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)c1ccc([N+](=O)[O-])cc1 409356830 ODCCVTRVYFIECC-CXUHLZMHSA-N 447.266 4.277 5 40 IIBB COc1ccc(-c2nnc(S[C@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C)cc1 9465665 SJAZTMHVFAQXSI-GFCCVEGCSA-N 438.469 4.302 5 40 IIBB O=C(O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 19644025 WHUGLUAZNKDDBG-UHFFFAOYSA-N 445.840 4.333 5 40 IIBB CCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 6077859 MKMXNDYKPLUMDU-ZDUSSCGKSA-N 441.768 4.274 5 40 IIBB Cc1cc(=O)c(C(=O)Nc2ccccc2Cc2ccccc2)nn1-c1ccccc1[N+](=O)[O-] 13134445 YBKGCOWUSPKFLG-UHFFFAOYSA-N 440.459 4.292 5 40 IIBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 409176421 MVLDISIVUOQWSG-UHFFFAOYSA-N 433.416 4.091 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccccc1/C=C1/N=C(c2ccco2)OC1=O 409194169 NQVLTZPGAQCBLK-NJESZQPCSA-N 430.372 4.151 5 40 IIBB COc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547208855 ODKNVRTVQIJDGC-UHFFFAOYSA-N 435.392 4.000 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(C)n1CCc1ccccc1 891386 MTJDSFCORNFTMG-OAHLLOKOSA-N 425.514 4.165 5 40 IIBB O=C(Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1)c1cccc([N+](=O)[O-])c1 8741453 MOUKWDVOTVWFGU-UHFFFAOYSA-N 441.491 4.255 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9562391 TXWGDZYGXUDTSH-UHFFFAOYSA-N 443.460 4.067 5 40 IIBB O=C(Nc1ccccc1)c1ccccc1OS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-] 12853991 VBEKWYXLRKMJBX-UHFFFAOYSA-N 432.841 4.268 5 40 IIBB COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@@H](C)c2ccc(CC(C)C)cc2)cc1OC 12920746 JAGIREOGOQWVBU-INIZCTEOSA-N 430.501 4.318 5 40 IIBB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O 409097020 LIXLGYOGTRFYHH-HVIDBACLSA-N 436.829 4.106 5 40 IIBB COc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)cc1 9357242 BFIYYFGGYJNDHQ-UHFFFAOYSA-N 434.500 4.178 5 40 IIBB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 9493233 ITTORTKRIXSDMR-UHFFFAOYSA-N 445.819 4.259 5 40 IIBB O=C(Cc1cccc2ccccc12)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 15391688 DPDMYBNMVDSZIG-UHFFFAOYSA-N 432.505 4.249 5 40 IIBB Cc1c(NC(=O)c2cc(I)cc([N+](=O)[O-])c2)cccc1OC(F)F 95451719 YMVOUGPHYXGRDW-UHFFFAOYSA-N 448.163 4.362 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C 797526 KCHVIXMPUSFWTN-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB Cc1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1NC(=O)c1ccco1 9442324 ZCOZIYMGZVQHAW-UHFFFAOYSA-N 448.391 4.156 5 40 IIBB O=C(/C=C/c1cc(Br)ccc1F)OCc1cc([N+](=O)[O-])cc2c1OCOC2 9589255 DSFAXADGPOBJAA-DAFODLJHSA-N 438.205 4.120 5 40 IIBB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)NC(C)C)cc1 27024849 IFMILDVXBOBYNT-STZFKDTASA-N 433.464 4.459 5 40 IIBB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408637888 AQOBFYOBTDLIFZ-SNVBAGLBSA-N 427.766 4.259 5 40 IIBB Cc1c(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 9130645 ATCVIGOFMGRZEZ-UHFFFAOYSA-N 449.511 4.025 5 40 IIBB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N[C@H]1CCCC[C@H]1C 408605655 MQFOYCGGPMHRCM-JCECQIOLSA-N 429.473 4.144 5 40 IIBB CCOc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3)nc2-c2ccccc2)cc1 408695878 UMZQOQXCYFKMLC-UHFFFAOYSA-N 429.436 4.494 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 409316027 KHUMFGVQEDTJSI-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc2ccccc12 8684589 KJVIHBJOUTXHDU-UHFFFAOYSA-N 439.474 4.290 5 40 IIBB COc1cc(C(=O)NC[C@H](c2cccc3ccccc23)N2CCCC2)c([N+](=O)[O-])cc1OC 10330579 UWLICZNFTMFGSP-JOCHJYFZSA-N 449.507 4.332 5 40 IIBB CCOc1cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c([N+](=O)[O-])cc1OC 10986126 ISSVSSWVTHXVAI-UHFFFAOYSA-N 442.497 4.464 5 40 IIBB O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)NCc1ccccc1 33327496 QLRDCIAYMOGJPU-UHFFFAOYSA-N 430.420 4.007 5 40 IIBB O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1Cc1ccc([N+](=O)[O-])cc1 69946581 LSMCZJAKROAUAD-XMMPIXPASA-N 433.483 4.020 5 40 IIBB O=C1S/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccccc1[N+](=O)[O-] 214982498 UKWKMIXRVVYQFJ-OVCLIPMQSA-N 435.255 4.299 5 40 IIBB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-] 408643798 CCKIXEGYWVAWIZ-UHFFFAOYSA-N 449.463 4.347 5 40 IIBB CCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4[N+](=O)[O-])cc3C2=O)cc1 409177212 DNSVXFCQQCFUQZ-UHFFFAOYSA-N 430.416 4.315 5 40 IIBB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)c1ccccc1 38754265 SAKQZGBHQRKECE-INIZCTEOSA-N 439.493 4.028 5 40 IIBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224369244 CXXBOVZFWVBGHF-NRFANRHFSA-N 441.503 4.143 5 40 IIBB Cc1ccc(C)c(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 728181 GPACRGIHTRACED-JOCHJYFZSA-N 443.459 4.058 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 8827477 OLSICDAIBHYSPU-IBGZPJMESA-N 433.807 4.499 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)CSc1ccc2ccccc2c1 9439735 OVMOOGHUGMWTRS-CQSZACIVSA-N 440.477 4.419 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)O[C@@H](C(=O)N1CCCC1)c1ccccc1 11278603 RCQBTWANMXBNSS-AREMUKBSSA-N 440.499 4.062 5 40 IIBB COc1cc(NC(=O)COc2ccc3c(oc(=O)c4ccccc43)c2C)cc(OC)c1OC 13627827 KZPWDXNNMYXYRH-UHFFFAOYSA-N 449.459 4.298 5 40 IIBB O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3cccc(F)c3)n(-c3cccc(F)c3)[n+]([O-])c2c1 15218153 OJWJBMRNNHSRFW-UHFFFAOYSA-N 427.323 4.102 5 40 IIBB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc([N+](=O)[O-])c2)N1C(=O)c1ccccc1 16476638 ZZFHKCVXOBTQOY-FYYLOGMGSA-N 441.443 4.317 5 40 IIBB CC(C)Cc1ccc(C(=O)C2CCN(C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 58934329 RPLWDOWPDATXSK-HSZRJFAPSA-N 440.540 4.128 5 40 IIBB O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 59503328 NPCPMPDUCVSLEO-ZRDDSIGQSA-N 430.847 4.125 5 40 IIBB O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc([N+](=O)[O-])c1 100049296 GPPFEMHIQOIFBP-UHFFFAOYSA-N 427.631 4.286 5 40 IIBB CCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1)S(=O)(=O)c1ccccc1 224361160 USDNFMAWMBBRHD-UHFFFAOYSA-N 439.493 4.371 5 40 IIBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 224668886 JJHGKZXFUBWXJP-FQEVSTJZSA-N 445.947 4.370 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3[C@H](C)N[C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 408566103 MTVDOZZVTKARKV-WRSRFLKKSA-N 443.503 4.142 5 40 IIBB CCc1c(-c2ccc(OC)cc2)nn(Cn2cc([N+](=O)[O-])cn2)c1-c1ccc(OC)cc1 17098389 JZWHXMPKEVVXTI-UHFFFAOYSA-N 433.468 4.407 5 40 IIBB Cc1cc(OCC(=O)N(Cc2nc(-c3cccs3)no2)C2CCCC2)ccc1[N+](=O)[O-] 22257577 JJSQZYPONLGTMS-UHFFFAOYSA-N 442.497 4.365 5 40 IIBB CN(C)c1ccc([C@H]2[C@H]([N+](=O)[O-])[C@H]3c4ccccc4C=NN3[C@H]2C(=O)c2ccccc2)cc1 248059911 PRAVMSFPXRPZKR-FQUZAXHOSA-N 440.503 4.137 5 40 IIBB Cc1nn(CCCNC(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)c(C)c1Cl 2796615 ZKIAOYOUEUIHJL-UHFFFAOYSA-N 442.903 4.461 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 6232794 VQEXFTFKOMACFK-QQNJPBSNSA-N 440.455 4.174 5 40 IIBB COc1ccc(-c2cc(CN3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)on2)cc1 57475478 SEHTXRBVRQQAGG-UHFFFAOYSA-N 428.876 4.234 5 40 IIBB O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)c2ccccc12 408598758 AXQLMUJORIYACI-UHFFFAOYSA-N 429.226 4.306 5 40 IIBB O=C(CSCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)Nc1ccccc1 409175788 UWWDTMSFKIYJJZ-UHFFFAOYSA-N 428.495 4.029 5 40 IIBB Cc1csc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1 9739680 KXWDZGOZIFSKDV-UHFFFAOYSA-N 438.870 4.478 5 40 IIBB CSc1nnc2c(n1)O[C@H](c1ccc([N+](=O)[O-])c(Cl)c1)N(C(C)=O)c1ccccc1-2 35655409 GGVMBTINXWHBOQ-GOSISDBHSA-N 443.872 4.266 5 40 IIBB O=C1[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 59503322 IAQOCUIOGPLLCD-ISQHLFTMSA-N 430.847 4.125 5 40 IIBB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 6177403 PDEUCPNEIMKPHL-OAHLLOKOSA-N 446.492 4.357 5 40 IIBB O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc(=O)[nH]c2ccccc12 17209460 XGMOWJCKYIMRCP-QHCPKHFHSA-N 428.400 4.217 5 40 IIBB Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)cc1C 409178343 GRCRNXAVLPEMJA-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)Nc2ccccc2)c1C 2072006 PNLZBZVLGQCPIX-UHFFFAOYSA-N 439.449 4.256 5 40 IIBB O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2F)c1 8744268 IJCTUQNJJCVIQI-UHFFFAOYSA-N 439.428 4.222 5 40 IIBB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1c1ccccc1 10352986 SJOKIPZDYZLWRQ-FQEVSTJZSA-N 449.492 4.240 5 40 IIBB COc1ccc2[nH]cc(CCNC(=O)COc3ccc4c(c3)oc(=O)c3ccccc34)c2c1 12896008 FJXJOYBEOLGHIA-UHFFFAOYSA-N 442.471 4.174 5 40 IIBB biogenic CCCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1 14031204 RBCUQSVWKREVSS-UHFFFAOYSA-N 438.303 4.273 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCc2[nH]c3ccc(F)cc3c2C1 25532926 GGZPPOHJIKHFCA-UHFFFAOYSA-N 425.463 4.360 5 40 IIBB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 409173408 MJJPLPUABRTCST-LICLKQGHSA-N 445.859 4.139 5 40 IIBB Cc1c(Br)ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1C 409204260 DIEIYSFGIIAMJH-UHFFFAOYSA-N 441.665 4.423 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1 2415986 WVZYNXZOFMVIBG-CQSZACIVSA-N 429.480 4.272 5 40 IIBB CCOC(=O)Nc1ccc2c(COC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1 3358324 PNDAGZALMRUOQU-RMKNXTFCSA-N 438.392 4.026 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2ccncc2)cc1 6280198 ZUTXHJGGMWDYQX-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB Cc1ccc(S(=O)(=O)N(Cc2cccc([N+](=O)[O-])c2)c2cccc([N+](=O)[O-])c2)cc1 9056694 KYHVYSLIXXPYFM-UHFFFAOYSA-N 427.438 4.207 5 40 IIBB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1[N+](=O)[O-])OCCO3 13503635 SKDSOVWQZMVYQX-UHFFFAOYSA-N 425.466 4.207 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102737713 UEWFDSYOPMVXMZ-YPAWHYETSA-N 447.422 4.093 5 40 IIBB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224742923 UHCIEKPQEWCENM-SFHVURJKSA-N 443.569 4.080 5 40 IIBB Cc1ccc(S(=O)(=O)/C=C(\I)c2ccc([N+](=O)[O-])cc2)cc1 1725587 AAONIAYFUHUSLX-GDNBJRDFSA-N 429.235 4.111 5 40 IIBB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccccc2[N+](=O)[O-])NC(=S)N1 9441040 QCQFBICKXYANSK-MRXNPFEDSA-N 436.415 4.045 5 40 IIBB C[C@@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 12137649 QJGDQYUNZRFGJV-IAGOWNOFSA-N 433.464 4.492 5 40 IIBB O=C(NC1CCCCC1)[C@H]1CCCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C1 84335143 NKAKYIMJBSFGSM-LBPRGKRZSA-N 428.316 4.203 5 40 IIBB CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3ccccc3oc2c1 9129026 ISWLRKOEMPEGHM-LJQANCHMSA-N 427.453 4.107 5 40 IIBB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc12 12345294 CIUUBHJKPSLSQK-UHFFFAOYSA-N 438.893 4.058 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 18057650 ZVQDMUNZKRPRMG-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@@H](N3CCCCC3)[C@H]2N2CCCCC2)cc1 19329960 WJRWIWYSOBDDOG-DQEYMECFSA-N 433.556 4.486 5 40 IIBB O=C(CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 35828020 AVMXLAFLBQCGDD-PUHATCMVSA-N 427.476 4.041 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(Cc3ccccc3)cc2)CC1=O 408668152 QXTXRCOHKZKSKR-IBGZPJMESA-N 446.459 4.153 5 40 IIBB O=Cc1cc([N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 2151459 POHZNUJQTFHRTC-UHFFFAOYSA-N 443.277 4.213 5 40 IIBB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)nnc3c2c1 9057528 UVLYMDGNABREMF-UHFFFAOYSA-N 442.888 4.415 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 10187795 UUEPFAUPALPBEO-UHFFFAOYSA-N 447.369 4.085 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 12482605 JBJIWNXZGFNLPD-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CCCCOc1ccc(NC(=O)CSCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 13893817 CXBDIFFOZDMLRG-UHFFFAOYSA-N 432.498 4.189 5 40 IIBB Cc1nc(CSc2ccc(C(=O)OCc3ccc(C(N)=O)cc3[N+](=O)[O-])cc2)cs1 23513873 QZJLEMZUSOZZSF-UHFFFAOYSA-N 443.506 4.108 5 40 IIBB O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 78970059 AVYUXWLJBFZLIZ-HRAATJIYSA-N 442.903 4.215 5 40 IIBB COc1ccc(CCn2c(-c3cccs3)nc3oc4ccccc4c(=O)c3c2=O)cc1 2439575 CFLHGXAOJNUKQF-UHFFFAOYSA-N 430.485 4.483 5 40 IIBB COc1ccccc1-n1c(SCc2ccc([N+](=O)[O-])cc2)nc2c(c1=O)SCC2 2459471 JJMRHVSTKSVWKQ-UHFFFAOYSA-N 427.507 4.090 5 40 IIBB O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 2468333 MGHKCTSFPSVXMT-UHFFFAOYSA-N 433.287 4.274 5 40 IIBB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 20836711 AUVDJKPXPXILLE-NRFANRHFSA-N 440.477 4.224 5 40 IIBB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 32126780 BSZUAHFBVOLVPU-UHFFFAOYSA-N 428.861 4.284 5 40 IIBB CCC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408672571 VLZVIAGDHUFOQK-OAHLLOKOSA-N 426.469 4.250 5 40 IIBB O=C(Oc1csc(SC(=O)c2cccc([N+](=O)[O-])c2)n1)c1cccc([N+](=O)[O-])c1 3116028 KCBKXRCJBVZRTM-UHFFFAOYSA-N 431.407 4.111 5 40 IIBB C[C@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 8720598 YOKOGTAJZLKDQY-MRXNPFEDSA-N 436.493 4.315 5 40 IIBB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] 8743718 FINYWFWAHANKJL-UHFFFAOYSA-N 432.461 4.025 5 40 IIBB CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 11521638 QRTOTJNGUCRDCU-GOSISDBHSA-N 447.539 4.416 5 40 IIBB Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1c2ccccc2n2c(C)nc3ccccc3c12 12527009 LBJUDWJYBFGHIN-UHFFFAOYSA-N 437.459 4.350 5 40 IIBB Cc1c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cccc1[N+](=O)[O-] 15790786 CPEWBJWJHRWDPB-UHFFFAOYSA-N 445.541 4.039 5 40 IIBB O=C(Cc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 15978335 CEVLTWRGLNVYNZ-UHFFFAOYSA-N 445.884 4.230 5 40 IIBB O=C(Nc1nnc(C2CC2)s1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 21292100 BXCMLQYHCVKSEH-UHFFFAOYSA-N 441.435 4.198 5 40 IIBB CC(C)n1[nH]c(=O)c2c(-c3ccc(OCC(=O)O)cc3)c3oc4cc(O)ccc4c3nc21 85878246 FAMLLIZNDYSRAP-UHFFFAOYSA-N 433.420 4.041 5 40 IIBB biogenic CCc1s/c(=N\C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(CC)c1-c1ccccc1 408559683 BAIHEBXGWSZCAW-MRCUWXFGSA-N 426.454 4.356 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCO4)c2ncn1-c1ccccc1 2212046 GKCGNWFYEUVVTP-UHFFFAOYSA-N 433.427 4.002 5 40 IIBB O=C(O[C@H]1CCOC1=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 3481071 IBTOHVFAQZXPCB-ZDUSSCGKSA-N 427.356 4.237 5 40 IIBB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1ccc([N+](=O)[O-])cc1 13101685 QNWNPDUJZKGDLE-CQSZACIVSA-N 432.477 4.404 5 40 IIBB CCOC(=O)C1CCN(C(=S)Nc2ccc3[nH]c4nc5ccccc5nc4c3c2)CC1 38187500 LRQJNXXKUMEALE-UHFFFAOYSA-N 433.537 4.236 5 40 IIBB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc2c1=O 89856634 QPQTYKRVMCPHAE-UHFFFAOYSA-N 446.916 4.345 5 40 IIBB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1cc([N+](=O)[O-])ccc1Cl 408704686 RKWHUICHROWUNQ-UHFFFAOYSA-N 445.884 4.329 5 40 IIBB COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc(N)c2[N+](=O)[O-])cc1 8744504 FZOIBYVRULVROT-UHFFFAOYSA-N 434.500 4.178 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716832 AEMFDIAYBYPTBK-SFHVURJKSA-N 439.921 4.048 5 40 IIBB Cc1c(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)cccc1[N+](=O)[O-] 17094782 IEWHXESYPQAIFW-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC([C@@H](O)c2ccccc2)CC1 29193887 SYDGJALOSNNOLK-SANMLTNESA-N 426.516 4.127 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 9185426 WKNBXXKEUJIMDM-ZLNRFVROSA-N 443.459 4.263 5 40 IIBB COc1ccc(CN(C)C(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 9508696 FESYWCOZFORGRD-LBPRGKRZSA-N 441.406 4.090 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc3oc(C)c(C(=O)OC(C)C)c3c2)cc1[N+](=O)[O-] 4149963 ZIEVOCOFYKYYRY-UHFFFAOYSA-N 432.454 4.324 5 40 IIBB CC1=C(C(=O)Nc2cc(C)ccc2C)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 12377826 YRFSSPAZSOBWIH-SFHVURJKSA-N 430.917 4.297 5 40 IIBB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 222827206 XYAFWGVBQDKXNY-OAHLLOKOSA-N 431.920 4.123 5 40 IIBB CC[C@H](NC(=O)[C@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)c(C)c1 260512536 XRTGOOUGTRVMNJ-SFTDATJTSA-N 447.557 4.024 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13679170 MMMKTQCCAKHNHR-UHFFFAOYSA-N 431.495 4.042 5 40 IIBB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18192090 WEPISVQXWMCQEK-VABKMULXSA-N 443.459 4.263 5 40 IIBB O=C(O)c1cccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c34)C2=O)c1 95470817 JGGKAJUEYGYILL-UHFFFAOYSA-N 441.193 4.009 5 40 IIBB COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OC(F)F 106739203 NAKHOXIUBJCGLR-SXGWCWSVSA-N 436.392 4.441 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220390727 BQAUFYSBNKPPCX-NSHDSACASA-N 446.312 4.003 5 40 IIBB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4cccnc4)nc4ccccc4n23)cc1 1421386 ANDOIDOKHFLUHL-UHFFFAOYSA-N 447.498 4.076 5 40 IIBB O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 2305160 FLYSDWUOGSRBLT-HMFGGZQFSA-N 446.200 4.100 5 40 IIBB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 6474720 GQJLZBOFONVOSS-UHFFFAOYSA-N 447.476 4.279 5 40 IIBB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc([N+](=O)[O-])cc1 8441239 UUYDXVYARXZNCK-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 20611881 HAYWBZAXRFJGHS-GFCCVEGCSA-N 440.283 4.144 5 40 IIBB CC(C)C(=O)Nc1cccc(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1 26384710 QANNGHBMPHAQDQ-UHFFFAOYSA-N 427.504 4.066 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225558952 PWULNGOHMQOXFM-GHTZIAJQSA-N 425.529 4.168 5 40 IIBB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] 8769267 UQAKJXWXCBKXAU-HSZRJFAPSA-N 436.851 4.256 5 40 IIBB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)n1 8846128 SDPCKHLWZZOVRK-FQEVSTJZSA-N 431.379 4.294 5 40 IIBB O=[N+]([O-])c1cccnc1N1CCC[C@@H]1c1nc(Cc2ccc(Br)cc2)no1 95394834 BUQACNMTEZJKTR-OAHLLOKOSA-N 430.262 4.068 5 40 IIBB Cc1ccc2nc(NC(=O)C34C[C@H]5C[C@H](C3)CC(n3cnc([N+](=O)[O-])n3)(C5)C4)sc2c1 100863219 PGQBAXISTLVJQF-RKOMNEFPSA-N 438.513 4.039 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)cc1 3065951 SYMMAGJCMGFVNI-LJQANCHMSA-N 447.310 4.425 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1C[C@@H]1CCCO1 9159095 VTMOELVYQOHZTE-KXBFYZLASA-N 440.839 4.079 5 40 IIBB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 9510571 HMEYIELLJKRQQY-FQEVSTJZSA-N 431.404 4.364 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1cccc(Cl)c1 9822953 WGOPATMYZYLGAW-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB O=[N+]([O-])c1cc(-c2nc(-c3cccnc3)no2)ccc1N1CCN(Cc2ccccc2)CC1 15833837 SJRNDEPXOKQPQA-UHFFFAOYSA-N 442.479 4.029 5 40 IIBB O=[N+]([O-])c1ccc(Cn2c(Sc3nnnn3-c3ccccc3)nc3ccccc32)cc1 20032007 BOGNYJAFHXSGEU-UHFFFAOYSA-N 429.465 4.120 5 40 IIBB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc([N+](=O)[O-])c3)nc2n1 23243647 XZPFJVGBDCNKCP-UHFFFAOYSA-N 434.481 4.194 5 40 IIBB CCn1c(Sc2ccc([N+](=O)[O-])cc2C(C)=O)nnc1-c1cc(OC)cc(OC)c1 408583399 UHEBTXINMFHHIZ-UHFFFAOYSA-N 428.470 4.244 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 2745865 RHTFHZQKEPKSCE-JOCHJYFZSA-N 440.415 4.433 5 40 IIBB O=C(NCCCCCCNC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1cccc([N+](=O)[O-])c1 9056988 ZWNZUYYUJMWCSU-UHFFFAOYSA-N 444.448 4.007 5 40 IIBB CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 12630062 KCNNAVPCLSCSMQ-HXUWFJFHSA-N 443.529 4.065 5 40 IIBB COc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)C2)c2ccccc12 12994621 RKQCECLDIMXOIA-MRXNPFEDSA-N 433.464 4.248 5 40 IIBB O=C(CCNc1ccccc1[N+](=O)[O-])NCc1cccc(NC(=O)Nc2ccccc2)c1 58230172 KZIRXVGMWGSXJD-UHFFFAOYSA-N 433.468 4.357 5 40 IIBB O=C1[C@H]2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1 102763619 QZSZKPFFTURYGA-PWRODBHTSA-N 449.850 4.299 5 40 IIBB C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccccn1 8792234 GVVZKQXYKJOGLZ-MRXNPFEDSA-N 448.482 4.071 5 40 IIBB biogenic O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12791892 RKUYESOWGRFEGS-MRXNPFEDSA-N 447.285 4.496 5 40 IIBB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C1=O 409009921 ITEXFMHBNYDMIB-NJPLLEPOSA-N 430.438 4.151 5 40 IIBB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C1=O 409072429 VLKFKMXVKCIXNY-HVIDBACLSA-N 436.829 4.106 5 40 IIBB O=C(OCc1ccc(Cl)cc1)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 409177253 FVBTZSIQWNQJPY-UHFFFAOYSA-N 431.853 4.438 5 40 IIBB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc([N+](=O)[O-])cc1Cl 16385776 YAOUUZXEVUQPRT-UHFFFAOYSA-N 448.671 4.380 5 40 IIBB O=[N+]([O-])c1cc(-c2nc(-c3ccccn3)no2)ccc1N1CCN(c2ccccc2)CC1 20898087 SEAZDFHGSHCCBV-UHFFFAOYSA-N 428.452 4.033 5 40 IIBB Cc1nc(N2CCCCC2)sc1C(=O)c1ccc(NC[C@H]2CCCO2)c([N+](=O)[O-])c1 9131012 HEFPUMSFXCDZLT-MRXNPFEDSA-N 430.530 4.172 5 40 IIBB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 17095362 SXQPTCILSUZDSB-UHFFFAOYSA-N 427.442 4.355 5 40 IIBB O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 32765715 CVVHHPFWQNTHIY-UHFFFAOYSA-N 445.810 4.150 5 40 IIBB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC(=S)N1 408605199 KXUCZPHEJWUMIH-QGZVFWFLSA-N 435.889 4.253 5 40 IIBB CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@H](C)C2 1102461 AAPNBNIFRXOTLW-LBPRGKRZSA-N 432.498 4.284 5 40 IIBB CCc1nc2c(c(=O)n1CCOC)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1 2298147 SQFAHOFLMJQTGS-UHFFFAOYSA-N 427.508 4.109 5 40 IIBB O=[N+]([O-])c1ccc(CSC2=NCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1 2711555 PIZQPNFDLQEHBG-UHFFFAOYSA-N 427.507 4.042 5 40 IIBB Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1C 7614263 ULOIMQMMQMGKSF-GOSISDBHSA-N 425.485 4.149 5 40 IIBB C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccccc1Br 12553785 IUMHXEJCFOZTNF-AWEZNQCLSA-N 432.318 4.451 5 40 IIBB CC1CCN(c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2[N+](=O)[O-])CC1 13095676 RXGULYIRKNSKRC-UHFFFAOYSA-N 442.947 4.447 5 40 IIBB COc1ccccc1-n1c(SCC(=O)NC2CCCCC2)nc2cc([N+](=O)[O-])ccc21 13109380 SHJLLMJYLFDYQR-UHFFFAOYSA-N 440.525 4.483 5 40 IIBB Cc1ccccc1NN1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O 15134480 LZYKYGZNWOXXGL-UHFFFAOYSA-N 426.226 4.442 5 40 IIBB O=C(c1ccc([N+](=O)[O-])s1)N1CCN(C(=S)Nc2ccc(Cl)cc2Cl)CC1 36847665 PPUXJUWJEKHPIE-UHFFFAOYSA-N 445.353 4.118 5 40 IIBB O=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccccc1Cl 102710661 ZQCIRMREFLSTAI-PWRODBHTSA-N 449.850 4.299 5 40 IIBB CCSc1cccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)c1 9707713 KJIQGORKADMZJN-UHFFFAOYSA-N 428.539 4.279 5 40 IIBB CC(C)Nc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-] 10231822 YODLRUPPTRDPID-UHFFFAOYSA-N 447.333 4.140 5 40 IIBB Cc1ccc(NC(=O)[C@@H](NC[C@@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 12599899 KISILZSJGINQGN-JPYJTQIMSA-N 433.464 4.013 5 40 IIBB CCc1ccc([C@H](NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1 26792591 JTVOIYNBJCRQIE-JOCHJYFZSA-N 425.485 4.359 5 40 IIBB CC(C)n1[nH]c(=O)c2c(-c3cccc(OCC(=O)O)c3)c3oc4cc(O)ccc4c3nc21 96114862 SPJNZHPBWYHUCQ-UHFFFAOYSA-N 433.420 4.041 5 40 IIBB biogenic CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])c(OC)c2)nnc1-c1ccc(Cl)cc1 408550836 FQFNYULZDZZGOC-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c([N+](=O)[O-])c1 8871979 ZSFRVNFNRGOZBN-LBPRGKRZSA-N 432.415 4.302 5 40 IIBB CCCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3ccccc3nc21 9329703 KGMSRHFPKNZKSB-UHFFFAOYSA-N 425.470 4.094 5 40 IIBB C[C@@H]1CCCN(C(=O)CSc2ncnc3c(-c4ccc([N+](=O)[O-])cc4)nsc23)C1 13511046 XKFRTYIAKMMINL-GFCCVEGCSA-N 429.527 4.012 5 40 IIBB O=C1[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)N1c1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 13960226 HREGPZMTQIRBRK-MHORFTMASA-N 449.246 4.361 5 40 IIBB Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 20130955 LBORQWCRALXSNB-UHFFFAOYSA-N 441.896 4.441 5 40 IIBB Cc1cc(OCC(=O)N(Cc2nc(-c3cccs3)no2)CC(C)C)ccc1[N+](=O)[O-] 22257555 KNMJAUYGDVBOBW-UHFFFAOYSA-N 430.486 4.078 5 40 IIBB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N[C@@H]1CCCC[C@H]1C 408605658 MQFOYCGGPMHRCM-RMPFSWKXSA-N 429.473 4.144 5 40 IIBB O=C1c2cccc3c(Nc4ccc(Cl)cc4)c([N+](=O)[O-])cc(c23)C(=O)N1CCCO 408757653 OKCAQNAOGOZYJS-UHFFFAOYSA-N 425.828 4.123 5 40 IIBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)Oc1ccccc1 409335711 YWKDZQYRUPGESV-OAHLLOKOSA-N 441.513 4.385 5 40 IIBB CN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 409410188 KWSKSILECWRLAR-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1C[C@H]1CCCO1 2257874 ADFMOPSTGWTMCA-MRXNPFEDSA-N 431.883 4.116 5 40 IIBB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 3321947 VLDPPNRSAGPASZ-UHFFFAOYSA-N 448.460 4.305 5 40 IIBB aggregator Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)c(F)c1 8810920 SOFKKFMSFQNCSF-UHFFFAOYSA-N 447.419 4.235 5 40 IIBB Cc1ccc2nc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)[nH]c2c1 95462071 RVZSIVIDFLBYIW-ZDUSSCGKSA-N 434.905 4.001 5 40 IIBB COc1cccc([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1OC 984675 DKFBVULVTSEQGF-FCHUYYIVSA-N 449.415 4.422 5 40 IIBB O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(Cl)c([N+](=O)[O-])c1 9404476 ZPRQBLQENNFABW-UHFFFAOYSA-N 445.844 4.341 5 40 IIBB O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)cc1 59503327 NPCPMPDUCVSLEO-CAZKKTPXSA-N 430.847 4.125 5 40 IIBB C[C@@H]1Cc2cc(Br)cc3c(=O)c(C(=O)Nc4cccc([N+](=O)[O-])c4)cn1c23 223106752 PGRGDAYOYDZCBI-SNVBAGLBSA-N 428.242 4.042 5 40 IIBB Cc1ccc(NC(=O)CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)cc1[N+](=O)[O-] 408582990 QMAVRCGETAJPTA-UHFFFAOYSA-N 427.530 4.220 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)c(C)c1 409173666 OECQPZMYWJMENQ-UHFFFAOYSA-N 439.493 4.194 5 40 IIBB CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1OC 793555 CBENJFKOORJBQM-CQSZACIVSA-N 441.513 4.310 5 40 IIBB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8902582 WIBIKLFSZRTBAU-GFCCVEGCSA-N 440.283 4.144 5 40 IIBB CN(Cc1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCC(Cc3ccccc3)CC2)n1 9161349 PUBYKMDGYNZBGN-UHFFFAOYSA-N 432.528 4.063 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COc1c(C)cc(Br)cc1Cl 9982594 JRTDHVUKAINCHL-UHFFFAOYSA-N 429.654 4.345 5 40 IIBB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccn(Cc2ccc(Cl)cc2)c1=O 10187760 IIGLXENYHMVIHB-UHFFFAOYSA-N 440.868 4.320 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C 100586507 MZCHETKOFCDYCU-YLGBZRSBSA-N 427.530 4.382 5 40 IIBB Cc1ccc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-] 408669887 PJJVHAHHYKZTCQ-UHFFFAOYSA-N 447.491 4.087 5 40 IIBB O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12538054 FJVFBTNTWZECJG-UHFFFAOYSA-N 436.365 4.196 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)ccc1Cl 12870341 SPEFYNGZPCWOIH-LBPRGKRZSA-N 437.930 4.426 5 40 IIBB CCCCCN(CCCCC)C[C@@H](C)NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 26771330 WNPHMVHAEXJFGS-GOSISDBHSA-N 433.553 4.233 5 40 IIBB O=C(CSc1n[nH]c(Cc2ccccc2)n1)c1cc([N+](=O)[O-])ccc1Br 408674571 ATIHUKHCXMLQRP-UHFFFAOYSA-N 433.287 4.041 5 40 IIBB CC(C)COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 12658988 JLAWQBROOBJOLL-ZDLGFXPLSA-N 447.285 4.327 5 40 IIBB CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CC[C@@H](CC)C2 15240337 NQWWKBTUJHUUHH-CYBMUJFWSA-N 432.498 4.365 5 40 IIBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 21124181 CZEDIVMZPWPOAD-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3CN(C)[C@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 408564704 FAIBFODUIBOYTH-CVJWPJSTSA-N 443.503 4.096 5 40 IIBB CCCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3cccc(C)c3nc21 9510903 OMSBFMQADLVQOH-UHFFFAOYSA-N 425.470 4.012 5 40 IIBB CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCc4ccccc4C3)c(O)n2n1 12341921 BRKXKKDYSJVDJL-LJQANCHMSA-N 435.509 4.115 5 40 IIBB O=C(Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1)c1ccc([N+](=O)[O-])cc1 58163184 DYELINJIMAWAPR-UHFFFAOYSA-N 441.241 4.257 5 40 IIBB Cc1c(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)ccc2c1oc(=O)c1ccccc12 100764921 AWLOHOKCXNGHMM-ZACQAIPSSA-N 437.492 4.029 5 40 IIBB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 218054342 ZFBQUKQOKNDRTC-UHFFFAOYSA-N 432.889 4.190 5 40 IIBB O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 101847403 HREGPZMTQIRBRK-XLAORIBOSA-N 449.246 4.361 5 40 IIBB O=C(COC(=O)[C@@H](CC(=O)c1ccccc1)Nc1ccccc1)c1cccc([N+](=O)[O-])c1 9371660 WAQXUYFTMRLMTR-OAQYLSRUSA-N 432.432 4.074 5 40 IIBB CC(C)c1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 16741433 GQUSQLCADYLRBM-KRWDZBQOSA-N 448.460 4.426 5 40 IIBB CN(c1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1)S(=O)(=O)c1ccccc1 222534611 NOMMJZYZEUJNBA-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCN(Cc2cn3ccccc3n2)CC1 22015591 ITONUULLHHKHDJ-UHFFFAOYSA-N 439.825 4.237 5 40 IIBB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc([N+](=O)[O-])c1O 37342274 RQAXTGNZGAWOQJ-GIDUJCDVSA-N 438.820 4.338 5 40 IIBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 224557404 CKBXKHREOQBQHI-NRFANRHFSA-N 425.529 4.025 5 40 IIBB CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1 3495712 YSIMEMPBXQFOLJ-HNNXBMFYSA-N 442.324 4.392 5 40 IIBB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1cccc([N+](=O)[O-])c1 9738695 ONUWSGVRLKYVPW-UHFFFAOYSA-N 443.506 4.050 5 40 IIBB CNc1ccc(C(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1[N+](=O)[O-] 9924277 ATCHYJFMTZMVFA-UHFFFAOYSA-N 427.482 4.204 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1Cl 13686545 ZQCIRMREFLSTAI-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB COc1ccc(CCNc2oc(-c3ccc([N+](=O)[O-])cc3)nc2P(=O)(OC)OC)cc1 16751433 HCIIMQUZZPCXFV-UHFFFAOYSA-N 447.384 4.024 5 40 IIBB O=[N+]([O-])c1cccc([C@@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)c1 22408071 ZYGNSZVOMJIKNX-FQEVSTJZSA-N 431.310 4.008 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 26780027 TVMCHVYHNPLSTH-UHFFFAOYSA-N 438.893 4.067 5 40 IIBB C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cccc(NC(=O)c2ccco2)c1 36398498 WZUWITSYSSPQAZ-AWEZNQCLSA-N 425.466 4.237 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(Cl)c1 408694913 JOIUSPQQAFHUAR-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB COCCCn1c(-c2ccc(Cl)cc2Cl)nc2c(c(=O)c3ccccc3n2C)c1=O 2194936 GTAMSJHRTQYFNK-UHFFFAOYSA-N 444.318 4.259 5 40 IIBB O=C(COc1ncnc2cc([N+](=O)[O-])ccc12)N(CCc1ccccc1)Cc1ccccc1 3452151 WFVDDRNOSIGRHM-UHFFFAOYSA-N 442.475 4.188 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc([N+](=O)[O-])cc1)n2CC 6346274 QPDGDYQDQNEWDM-UHFFFAOYSA-N 448.570 4.287 5 40 IIBB CCCCn1c(=O)c2c(O)c(Br)c(=O)oc2c2cc(Br)ccc21 19419146 DFHMOMXLRFODSQ-UHFFFAOYSA-N 443.091 4.139 5 40 IIBB C[C@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nc2c(s1)CCCC2 78931165 VOVOZUHXZYMOSS-VIFPVBQESA-N 435.449 4.397 5 40 IIBB Cc1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)cc1[N+](=O)[O-] 409180637 XNIDHGRYRQVEBI-UHFFFAOYSA-N 442.811 4.425 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c2c(nc3ccccc13)CCCC2 3254959 ZYZAJIXVZNHCDH-AWEZNQCLSA-N 449.463 4.214 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ncnc2sc3c(c12)CCCC3 6906614 LPLLLNNFSZANEW-UHFFFAOYSA-N 430.511 4.218 5 40 IIBB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)CC1 8779961 HYLFBEBOVUBAPU-VMPITWQZSA-N 434.418 4.017 5 40 IIBB CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccco1 8869326 DZBKDJZIRBWHGJ-UHFFFAOYSA-N 435.373 4.270 5 40 IIBB O=C(c1ccccc1)c1ccc(N(Cc2ccccc2)CC2(O)CCOCC2)c([N+](=O)[O-])c1 89832557 KRCGWHSRHJNMSE-UHFFFAOYSA-N 446.503 4.374 5 40 IIBB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Cl 409195020 OOTPZDCEQRLXGM-UHFFFAOYSA-N 441.665 4.423 5 40 IIBB O=C(OCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1cccc([N+](=O)[O-])c1 12658611 XLQBNOSMZQBPHG-ODLFYWEKSA-N 426.812 4.356 5 40 IIBB O=[N+]([O-])c1cc2c(c(CSc3nc(COc4ccc(Cl)cc4)n[nH]3)c1)OCOC2 3445795 ZLGUCFHQMZVZBX-UHFFFAOYSA-N 434.861 4.104 5 40 IIBB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] 8834502 WJSYBTLGWVCNDM-MRXNPFEDSA-N 449.337 4.347 5 40 IIBB Cc1noc(/C=C/c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)c1[N+](=O)[O-] 8997591 VVQXUKZRLBIUFA-SOFGYWHQSA-N 446.419 4.384 5 40 IIBB COc1ccc(C(=O)NCC(=O)Nc2ccc(SC3CCCC3)cc2)cc1[N+](=O)[O-] 32831311 NQMFLUCQBCCZGN-UHFFFAOYSA-N 429.498 4.007 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 103718751 DAZQBHVKWRYSKA-SNVBAGLBSA-N 427.766 4.259 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 9125305 AYNYURUGXCHPEB-CYBMUJFWSA-N 437.452 4.005 5 40 IIBB O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1 8855414 YDWFTGXEPHGMBE-UHFFFAOYSA-N 446.916 4.207 5 40 IIBB CCC(=O)Oc1cn(-c2ccc3c(c2)OCO3)c2nc(CC)n3c4ccccc4nc3c12 8871230 YLQNLQJQMAFICS-UHFFFAOYSA-N 428.448 4.433 5 40 IIBB Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)cc1 9062384 HIBZCUJPIWXAAL-UHFFFAOYSA-N 443.419 4.458 5 40 IIBB Cc1ccc([N+](=O)[O-])c(NC(=O)COc2ccc(C(=O)Nn3c(C)ccc3C)cc2)c1C 12767412 KUZBTDDNYPHNST-UHFFFAOYSA-N 436.468 4.031 5 40 IIBB O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 20411109 BPYRJFZQWNLSDA-UHFFFAOYSA-N 438.421 4.067 5 40 IIBB Cc1ccc(-c2noc(CCCN3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 24661010 WIHQSNUYPBCSKH-UHFFFAOYSA-N 441.919 4.361 5 40 IIBB CCOc1cc2c(cc1CNC(=O)Cn1c3ccccc3c(=O)c3ccccc31)O[C@H](C)C2 32888440 VEHIQILGEHDJGL-QGZVFWFLSA-N 442.515 4.193 5 40 IIBB C[C@H](Nc1ccc(C(=O)NCC2(CCO)CCCCC2)cc1[N+](=O)[O-])c1ccccn1 84661065 QMDCERKYZUKGLJ-KRWDZBQOSA-N 426.517 4.226 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 2745892 FAPWESYGTXHTQV-JOCHJYFZSA-N 440.415 4.433 5 40 IIBB in-vitro Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1 59132969 HNEAXWDFDGBQCV-VGOFMYFVSA-N 437.477 4.356 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2cccc(C)c2C)o1 59176148 CCRGWTKGBCHNSX-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB Cc1ccc(Cn2nc(C)c(NC(=O)CCCn3nc([N+](=O)[O-])c(Cl)c3C)c2C)cc1 8682551 SPBTVFQSFKRVMN-UHFFFAOYSA-N 444.923 4.342 5 40 IIBB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9509721 CZOZETHZHFAIRK-UHFFFAOYSA-N 449.492 4.060 5 40 IIBB Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442334 BAYHCNJOCMMSEL-UHFFFAOYSA-N 449.448 4.193 5 40 IIBB O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCNc1ccccc1[N+](=O)[O-] 24320312 YOYRVDDULVJGIR-UHFFFAOYSA-N 429.480 4.095 5 40 IIBB O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C1=O 409123318 GDQYBRJHXNIOAN-QLKAYGNNSA-N 443.220 4.283 5 40 IIBB CC(C)CC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1 9062480 BVSUSEDIMAJHAI-UHFFFAOYSA-N 425.470 4.350 5 40 IIBB CCc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)n3ccccc23)cc1 9316822 VODGHXXQKMSZAX-UHFFFAOYSA-N 428.448 4.475 5 40 IIBB C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 12137652 QJGDQYUNZRFGJV-IRXDYDNUSA-N 433.464 4.492 5 40 IIBB O=[N+]([O-])c1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 33669426 QFAUCCGWEZKQRD-UHFFFAOYSA-N 426.420 4.259 5 40 IIBB O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 83312312 LGKDLPBPTQSUES-NDENLUEZSA-N 432.363 4.298 5 40 IIBB CC[C@@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)cc1C 222368193 AXRCRPAJKYMSKR-OAQYLSRUSA-N 447.557 4.025 5 40 IIBB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O 409354316 BXTVYQDNUYGCAC-LZYBPNLTSA-N 431.857 4.232 5 40 IIBB Cc1ccccc1N1O[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1ccc(F)cc1 6162642 IOVYATFMQVVEGT-BHIFYINESA-N 447.422 4.093 5 40 IIBB O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc(-c2ccc(F)cc2)cs1 9442115 OEGSXMXOMZPYMA-UHFFFAOYSA-N 435.820 4.306 5 40 IIBB Cc1ccc2c(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cccc2n1 16348824 HLGOAJNSURVTIL-UHFFFAOYSA-N 435.509 4.178 5 40 IIBB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C(N)=O)C1 8770809 NISZZIOXLIVVSI-LLVKDONJSA-N 425.466 4.392 5 40 IIBB COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1 11691960 TUYGZZQVXHQBHW-UHFFFAOYSA-N 447.926 4.341 5 40 IIBB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC 32115529 ZBEGTAZSABTUQQ-UHFFFAOYSA-N 444.513 4.167 5 40 IIBB CCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 8987639 WSBWHYCVQCEECS-CYBMUJFWSA-N 441.465 4.301 5 40 IIBB Cc1ccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1[N+](=O)[O-] 9870010 DOZJLUPPTKZOIV-HNNXBMFYSA-N 425.388 4.364 5 40 IIBB C[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ncn[nH]1)c1ccccc1Br 12580793 PQLCVQIXJULCCK-JTQLQIEISA-N 448.302 4.118 5 40 IIBB C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccc(F)cc2)cs1 20572540 SFPDXBWLGRQGEJ-CYBMUJFWSA-N 443.460 4.481 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)c1ccc(Br)cc1 409217252 AQNPLKRJAABZFO-CXUHLZMHSA-N 447.266 4.277 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ncnc2scc(-c3ccccc3)c12 3370117 NDAFRSNSBQAKMI-UHFFFAOYSA-N 436.449 4.293 5 40 IIBB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8831859 AVNPSZQKIHXYAX-UHFFFAOYSA-N 443.463 4.227 5 40 IIBB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cc(Cl)ccc1[N+](=O)[O-] 9373433 WXVSNHSCLRSMBP-UHFFFAOYSA-N 425.828 4.081 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(C)cc1 2412199 PRKMOJVMJPWUTK-UHFFFAOYSA-N 427.508 4.078 5 40 IIBB CC[C@H](C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1 9426411 AFNZZPSCZLWYAB-INIZCTEOSA-N 445.541 4.148 5 40 IIBB CCn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(C3CCCCC3)c2c1=O 9440388 BQNNHSUGSUFOGF-UHFFFAOYSA-N 438.513 4.490 5 40 IIBB CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccc(OC)cc2s1 9604219 INOXLVWIQMBPHU-UHFFFAOYSA-N 428.514 4.202 5 40 IIBB Cc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1F 10273476 XQUBWVMYUJJAOE-UHFFFAOYSA-N 441.440 4.378 5 40 IIBB Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3F)c2)cccc1[N+](=O)[O-] 224158047 NSYOKFCKYPDFKC-UHFFFAOYSA-N 443.456 4.120 5 40 IIBB O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@@H]1CCCN1C(=O)Oc1ccccc1 408738334 RNMGEQHXIQUBAF-SFHVURJKSA-N 438.465 4.320 5 40 IIBB Cc1c(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)cccc1[N+](=O)[O-] 4090866 BOMIIAORMJTLSZ-UHFFFAOYSA-N 433.449 4.233 5 40 IIBB Cc1nc2sc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc3c2c2c1COC(C)(C)C2 8993178 KZCNDEAINDRLMD-UHFFFAOYSA-N 436.493 4.122 5 40 IIBB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 9185529 PRCPCZXBRYQAOC-LJQANCHMSA-N 433.807 4.499 5 40 IIBB Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccnc2Cl)c2ccccc2)c([N+](=O)[O-])c1 9425408 GEUSSIISGRWOND-SFHVURJKSA-N 425.828 4.488 5 40 IIBB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc([N+](=O)[O-])c(O)c1 48341223 PAOJLVZEKVRQMA-UHFFFAOYSA-N 432.411 4.222 5 40 IIBB CCc1cccc(CC)c1NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222375381 UQUALVBNBIPGIX-UHFFFAOYSA-N 447.557 4.213 5 40 IIBB CCCCc1ccc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 222376058 XCZMIVYDFFJYTH-UHFFFAOYSA-N 447.557 4.431 5 40 IIBB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2cccc([N+](=O)[O-])c2)C(=O)c2ccccc2)cc1 408677531 CBKITDOAQMXHGH-QFIPXVFZSA-N 437.473 4.201 5 40 IIBB Cc1ccc(CSCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 409360167 MABKYPPTPAXENU-UHFFFAOYSA-N 443.554 4.196 5 40 IIBB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 20611882 HAYWBZAXRFJGHS-LBPRGKRZSA-N 440.283 4.144 5 40 IIBB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1 57317097 BKHFGKNPONVHPB-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB O=C(Nc1nc2n(n1)[C@H](c1ccccc1)C=C(c1ccccc1)N2)c1cccc([N+](=O)[O-])c1 100872386 NKCZYSJETQYJNE-NRFANRHFSA-N 438.447 4.495 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)o2)cc1[N+](=O)[O-] 786258 YXDSUQXUMRYQNQ-UHFFFAOYSA-N 433.877 4.283 5 40 IIBB COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CCC(C)(C)O)CCC(C)(C)O4 13382499 REZOIULTUMSCRT-UHFFFAOYSA-N 428.481 4.173 5 40 IIBB endogenous,in-man Cc1c(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cccc1[N+](=O)[O-] 16250131 MPTLCZDGLZQRNK-UHFFFAOYSA-N 428.253 4.035 5 40 IIBB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18177413 RTJLZRYWKMSIAW-ZRBLBEILSA-N 443.459 4.263 5 40 IIBB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 868190 BTHWZZOVOSUDBB-UHFFFAOYSA-N 427.416 4.487 5 40 IIBB aggregator Cc1ccc(-c2noc([C@H](C)N3CCN(c4ccc([N+](=O)[O-])cc4Cl)CC3)n2)cc1 12536543 AGTCFBROPYPZJP-HNNXBMFYSA-N 427.892 4.490 5 40 IIBB O=c1c2cc3c(=O)n(Cc4ccccc4F)ccc3nc2ccn1CCc1ccccc1 40398847 YPNMEVIIANOWKU-UHFFFAOYSA-N 425.463 4.142 5 40 IIBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 224557454 CKBXKHREOQBQHI-OAQYLSRUSA-N 425.529 4.025 5 40 IIBB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224644875 SOHTZXWTAKCBGY-INIZCTEOSA-N 443.931 4.267 5 40 IIBB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 9510036 ITJKAMWJGUCROY-UHFFFAOYSA-N 449.891 4.135 5 40 IIBB O=C(CCSc1ccc(F)cc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 10166312 GHPBBYCHDXSTSP-UHFFFAOYSA-N 446.529 4.175 5 40 IIBB COc1ccccc1-n1c(SCC(=O)NCc2ccccc2)nc2cc([N+](=O)[O-])ccc21 13113280 XCNFGVNCBMFMNC-UHFFFAOYSA-N 448.504 4.351 5 40 IIBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@H](N3CCCCC3)[C@@H]2N2CCCCC2)cc1 19329954 WJRWIWYSOBDDOG-JWQCQUIFSA-N 433.556 4.486 5 40 IIBB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC(C)C)cc1 2194342 VEQNAFPWXPFOPT-XSFVSMFZSA-N 433.464 4.459 5 40 IIBB COc1ccccc1CCC(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9663594 HAEVSRNQGOZNHU-LBPRGKRZSA-N 440.374 4.125 5 40 IIBB CCCOc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 16678266 WFFNQJQWKPUBQI-UHFFFAOYSA-N 437.418 4.365 5 40 IIBB Cc1ccc(N2C(=O)N=C(O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@@H]43)C2=O)c(C)c1 8994199 FBUZACFTWAVIGW-YKSBVNFPSA-N 448.479 4.236 5 40 IIBB O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccc([N+](=O)[O-])cc1 9283031 YCRKSNYKCBTMRD-UHFFFAOYSA-N 431.495 4.259 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 12374541 MBCDGNWQTDDPFP-JTQLQIEISA-N 438.665 4.002 5 40 IIBB O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 12624613 OCDCMJVWTKPLTG-UHFFFAOYSA-N 438.145 4.111 5 40 IIBB Cc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-] 32116787 YYHBTLIISKFBPZ-UHFFFAOYSA-N 430.052 4.386 5 40 IIBB C[C@@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc2[N+](=O)[O-])C1 32910159 KNLBPUXSAGNIMX-ZIAGYGMSSA-N 447.438 4.151 5 40 IIBB C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N+]2(C)C1 70670199 QAQMWKSLGAVJOT-DYFAIFGWSA-N 444.680 4.031 5 40 IIBB CC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686738 RCAPFASOSHBVPY-HNNXBMFYSA-N 446.312 4.085 5 40 IIBB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 409155699 MHGHSNMKWGCQEY-SXGWCWSVSA-N 431.857 4.232 5 40 IIBB COc1ccccc1-n1c(SCC(=O)N[C@H](C)C(C)C)nc2cc([N+](=O)[O-])ccc21 9493853 VEMNHNNTWRYCLD-CQSZACIVSA-N 428.514 4.195 5 40 IIBB CCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1 17102092 OUVOFNINJQLZEG-UHFFFAOYSA-N 438.465 4.330 5 40 IIBB CC1(C)CC(=O)c2c(nc3[nH]n(-c4ccccc4)c(=O)c3c2-c2ccccc2[N+](=O)[O-])C1 18195368 BPMQUAUYLHNOEO-UHFFFAOYSA-N 428.448 4.444 5 40 IIBB Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(NC(=O)N3CCCCCC3)c2)c1C 58162388 HUIQWBADPLQYHS-UHFFFAOYSA-N 446.529 4.420 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)no1 223596804 DWXDVLHFFBYLJA-UHFFFAOYSA-N 444.513 4.071 5 40 IIBB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224138101 UOKYSIXBXLNFJY-NRFANRHFSA-N 443.569 4.080 5 40 IIBB CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224626775 GHCCRBMWGFBSQG-UHFFFAOYSA-N 435.285 4.134 5 40 IIBB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260511973 TXJBAZCQMVBRAB-UXHICEINSA-N 447.557 4.024 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 408702354 DPJWHLBZOMZSSQ-MRXNPFEDSA-N 439.493 4.195 5 40 IIBB N=c1c2sc3nc4ccccc4n3c2ncn1NC(=O)Nc1cccc(C(F)(F)F)c1 8426324 KSRCFJHTUPUPBN-UHFFFAOYSA-N 443.414 4.173 5 40 IIBB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1 9129404 YKAQZWWZTUCFFG-OAHLLOKOSA-N 427.453 4.169 5 40 IIBB O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)C1c3ccccc3C2(Cl)c2ccccc21 59418746 OCLSQCMVRCDUIH-ISQHLFTMSA-N 430.847 4.342 5 40 IIBB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl 409176987 CZKRXXPVGSAXSZ-LZYBPNLTSA-N 431.857 4.232 5 40 IIBB Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)o2)cc1[N+](=O)[O-] 409212156 PPIAEOXXFUUHNA-GIJQJNRQSA-N 444.465 4.399 5 40 IIBB CC(=O)Nc1cccc(O[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 836685 MGDAISXMRDTJAE-INIZCTEOSA-N 446.674 4.058 5 40 IIBB O=C(CCC(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccc([N+](=O)[O-])cc1 2068323 OTLOBHLGHDQQDN-UHFFFAOYSA-N 432.432 4.466 5 40 IIBB O=C(COc1ccccc1[N+](=O)[O-])NCc1ccc(-c2ccc(Br)cc2)o1 12776873 WRJVFSQRGBFKLL-UHFFFAOYSA-N 431.242 4.313 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1[N+](=O)[O-] 17096750 YNQCMFRKLFOJLS-UHFFFAOYSA-N 430.269 4.046 5 40 IIBB Cc1ccc([C@@H](CNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])N2CCOCC2)o1 32853495 JGVPMWYXVKHQBH-JOCHJYFZSA-N 435.480 4.213 5 40 IIBB COc1cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc(OC)c1OC 408571974 QDNBOGIMQFQRDO-LJQANCHMSA-N 444.513 4.020 5 40 IIBB O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1)OCc1ccccc1 408738179 QGNKOCKSQWGJBD-NRFANRHFSA-N 437.427 4.210 5 40 IIBB C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1)c1ccccc1 409005075 ZARRXFKZNWUASG-JPYJTQIMSA-N 447.491 4.310 5 40 IIBB O=C(NCCSCc1c(Cl)cccc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 409029020 XIAVDRYNDKVNLN-UHFFFAOYSA-N 430.269 4.473 5 40 IIBB COc1ccc2c(c1)c(=O)oc1cc(OC(=O)[C@H]3CCCN3C(=O)OC(C)(C)C)ccc12 2094831 CZWRFUBCRRKLNK-LJQANCHMSA-N 439.464 4.260 5 40 IIBB biogenic C[C@@H](OC(=O)COc1cccc2ccccc12)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 8824541 RMBIDQJJWQVZGK-CYBMUJFWSA-N 428.828 4.351 5 40 IIBB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 9120395 ZLKKDSSOTPMZBG-FPYGCLRLSA-N 426.759 4.045 5 40 IIBB C[N+]1(Cc2ccc([N+](=O)[O-])cc2)CCC[C@@H]1c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1 17003555 AZUMTFVJTUBPEL-RIBGEGAISA-N 434.496 4.321 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc2ccccc2c2cccnc12 40105441 CULKMALPOZRLPJ-UHFFFAOYSA-N 431.404 4.100 5 40 IIBB CCc1ccccc1N1C(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2C1=O 409177147 BYOUWPVHRPOPPF-UHFFFAOYSA-N 430.416 4.315 5 40 IIBB O=[N+]([O-])c1ccc(/C=C(\c2ccc([N+](=O)[O-])o2)S(=O)(=O)C(Cl)(Cl)Cl)cc1 1565732 WDSLVZYJBYPJTE-YRNVUSSQSA-N 441.632 4.337 5 40 IIBB COc1ccc(CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1OC 12522909 TXAZHSYOEYLMSQ-UHFFFAOYSA-N 427.501 4.265 5 40 IIBB COc1ccc(-c2noc(-c3ccc(NCc4ccccn4)c([N+](=O)[O-])c3)n2)cc1OC 20897800 PYQMAWRKDWBEIS-UHFFFAOYSA-N 433.424 4.336 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)c1ccc([N+](=O)[O-])cc1 33828257 FMDYBRRJTUZFBT-CXUHLZMHSA-N 447.266 4.277 5 40 IIBB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c([N+](=O)[O-])c3)N21 222654660 FNDCGTZUTDWKSZ-XFBWCDHKSA-N 449.330 4.437 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1F)c1ccccc1Cl 8810424 GQKIOPFHNGWHJD-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)c1ccccc1 13925745 JGFCMCKEZQJPOK-UYRXBGFRSA-N 444.399 4.167 5 40 IIBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2Cl)CC1 21124293 LKZHDIOGQIBVAK-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2)cc1 21138751 MVDVQAVYUGFKSO-JTQLQIEISA-N 433.877 4.161 5 40 IIBB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1 24203162 QZWGPVQUSFADBQ-UHFFFAOYSA-N 436.386 4.256 5 40 IIBB CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 408606790 PZYCGGJBBQPNCM-SFHVURJKSA-N 448.932 4.169 5 40 IIBB Cc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)cc1 408737039 LDOFJDUCHGOQIQ-QFIPXVFZSA-N 433.464 4.379 5 40 IIBB COc1ccc2c(c1)c1nc3ccccc3nc1n2CCCN1C(=O)c2ccccc2C1=O 2363734 CXCXCHJWBDCLQW-UHFFFAOYSA-N 436.471 4.433 5 40 IIBB Cc1nn(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(C)c1[N+](=O)[O-] 3433294 NKJHBBCEJOOQKM-UHFFFAOYSA-N 425.411 4.056 5 40 IIBB COc1ccc(-c2cc([N+](=O)[O-])ccc2OCc2cccc(S(=O)(=O)N(C)C)c2)cc1 9413111 USTGDCPMGLPMFA-UHFFFAOYSA-N 442.493 4.100 5 40 IIBB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 108213503 JJVIDUKDWHMBRV-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)o2)c(Br)c1 853619 APLRAJMMZXAJBO-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 10166324 FJVSBVXKKNZTGH-TWGQIWQCSA-N 428.901 4.220 5 40 IIBB CCOc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCC4)c([N+](=O)[O-])c1 13146494 JEXCGKKWFHXYTJ-UHFFFAOYSA-N 430.511 4.218 5 40 IIBB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 16194888 LSKBTPSVYBSNOG-XDHOZWIPSA-N 445.431 4.280 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225174834 MBQYIHPTBWVZGX-HZPDHXFCSA-N 431.920 4.123 5 40 IIBB COc1cc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)ccc1[N+](=O)[O-] 408552750 NMQSDLOIWLTWSQ-UHFFFAOYSA-N 442.419 4.022 5 40 IIBB CCOc1cc(CNc2cccc([N+](=O)[O-])c2)cc(I)c1OC 408554748 FIMPEOQKUSLTDE-UHFFFAOYSA-N 428.226 4.219 5 40 IIBB CC(C)CNC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 2249215 STQLIHDCTGBCKV-UHFFFAOYSA-N 438.875 4.103 5 40 IIBB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])cc1OC 3352473 FAYXAPNMOLNTSW-VIFPVBQESA-N 443.239 4.103 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1cccnc1)c1ccccc1 9540651 IVCQCROZOJEZKO-IBGZPJMESA-N 441.285 4.222 5 40 IIBB Cc1ccc(NC(=O)Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)s2)cc1 9743490 PWMBQNNTRFKXGO-UHFFFAOYSA-N 444.498 4.130 5 40 IIBB O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 20375535 AVMXLAFLBQCGDD-MDNUFGMLSA-N 427.476 4.041 5 40 IIBB O=C(c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 25965185 JGMLQHBVDYLFRB-UHFFFAOYSA-N 434.418 4.150 5 40 IIBB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 59503325 NPCPMPDUCVSLEO-YQORSWRPSA-N 430.847 4.125 5 40 IIBB C[C@H]1CCCN([C@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)C1 105735405 HULICWCIKLNCFS-SUMWQHHRSA-N 439.497 4.486 5 40 IIBB CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC 408574483 UXYDENHBMRNHSR-HXUWFJFHSA-N 444.513 4.102 5 40 IIBB COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)c(Cl)c1 2365390 RVJYCESNQGBLLB-UHFFFAOYSA-N 440.290 4.237 5 40 IIBB NS(=O)(=O)c1ccc(SC(c2ccc(F)cc2)c2ccc(F)cc2)c([N+](=O)[O-])c1 9506951 MTMQKDVVHZZUQZ-UHFFFAOYSA-N 436.461 4.402 5 40 IIBB O=C1c2ccccc2N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C[C@H]1CCCO1 12561318 OABZZYJNPCDDTP-ACJLOTCBSA-N 432.274 4.103 5 40 IIBB CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2[N+](=O)[O-])c1 15166406 FQPBEZAOTFAANB-GASCZTMLSA-N 447.513 4.012 5 40 IIBB COC(=O)N1CCc2cc(NC(=O)c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)ccc21 40157617 AKNMMWXSXQKZOO-UHFFFAOYSA-N 438.484 4.212 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NCCc3cccc(O)c3)c([N+](=O)[O-])c2)c(C)c1 58026341 CJNZOFJJXXACIT-UHFFFAOYSA-N 441.509 4.373 5 40 IIBB O=C(C1CCOCC1)N1CCCCC[C@H]1C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 69966735 UUTHJFPXUKTAKR-QHCPKHFHSA-N 429.561 4.005 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1[N+](=O)[O-] 408580160 ASIRWKWVYUYZAN-UHFFFAOYSA-N 428.514 4.485 5 40 IIBB CCOC(=O)C(=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1)C(=O)OCC 408724594 CDYNALCKRPYWHG-UHFFFAOYSA-N 443.452 4.082 5 40 IIBB Cc1cccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)c1 408737816 PBCJMGNJSUWKBP-JOCHJYFZSA-N 433.464 4.379 5 40 IIBB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc1 409344252 IEQUAXNMYHNAHM-WOJGMQOQSA-N 425.466 4.393 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1 2415987 WVZYNXZOFMVIBG-AWEZNQCLSA-N 429.480 4.272 5 40 IIBB O=C(c1ccccc1)c1noc(-c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1 3848926 FKKPOACNIKDZSN-UHFFFAOYSA-N 434.429 4.314 5 40 IIBB biogenic COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)c([N+](=O)[O-])c1 6232798 FJFOMXZIHIXXFR-QQNJPBSNSA-N 440.455 4.174 5 40 IIBB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 13687112 BAOOYJHBRZQXGB-VJBWXMMDSA-N 443.459 4.208 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 13752320 HBXSYPXOUMPLMU-ACRUOGEOSA-N 449.850 4.299 5 40 IIBB O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(Cc2cccc(Cl)c2)CC1 23639292 LIWRVRCUOKYWGL-UHFFFAOYSA-N 425.872 4.466 5 40 IIBB COc1cc(-c2c3oc4cc(O)ccc4c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1O 79190130 WUZPGMPPROAAEF-UHFFFAOYSA-N 435.436 4.300 5 40 IIBB biogenic COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 1439869 UTRMAJQPRMEQQK-PKTZIBPZSA-N 434.448 4.456 5 40 IIBB CC[C@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1 2732300 HDPDPBOYNGXACK-OAHLLOKOSA-N 444.908 4.284 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1SCc1cccc2ccccc12 9244600 YJTDIAKETMTOID-UHFFFAOYSA-N 444.534 4.061 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cccc([N+](=O)[O-])c1 15438733 JBYUOVBNVJJMLN-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3ccccn3)n2)ccc1N1CCN(c2ccccc2)CC1 20894450 HHLYMDFVGOHSRC-UHFFFAOYSA-N 428.452 4.033 5 40 IIBB CC(C)CC(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 39756243 YJXCCPQWLGMLKM-UHFFFAOYSA-N 425.470 4.350 5 40 IIBB COc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1[N+](=O)[O-] 408634619 SNCNMBQSEGINLW-DHDCSXOGSA-N 432.845 4.260 5 40 IIBB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 409202587 RTDYURKKNBMOMT-RQZCQDPDSA-N 430.438 4.090 5 40 IIBB O=C(Cn1cnc2scc(-c3ccc([N+](=O)[O-])cc3)c2c1=O)N1CCCc2ccccc21 1971001 OMOJPAOJRWAINX-UHFFFAOYSA-N 446.488 4.013 5 40 IIBB CSc1ncc(-n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C(=O)c2ccccc2)cn1 102946362 SRKWASRWEWIHEU-FLFQWRMESA-N 449.517 4.367 5 40 IIBB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(C)(=O)=O 224935582 QNTYBMOTUKGKBQ-UHFFFAOYSA-N 447.985 4.125 5 40 IIBB COc1cc2ccccc2cc1C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 16215137 SUKAXLNXVUVPRB-UHFFFAOYSA-N 425.872 4.372 5 40 IIBB CCOc1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1[N+](=O)[O-] 17097437 ZUBKCLARNOWBSI-UHFFFAOYSA-N 431.404 4.046 5 40 IIBB COc1ccccc1-c1nn(Cn2cc([N+](=O)[O-])cn2)c(-c2ccccc2OC)c1Cl 19630671 DFXCPCZVEFUIMA-UHFFFAOYSA-N 439.859 4.498 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1)c1cc([N+](=O)[O-])ccc1Cl 22079699 ITTKPVJABPTRJH-UHFFFAOYSA-N 429.782 4.356 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c(C)c1 101237121 IVBAGKFXHHRVFK-ZRBLBEILSA-N 443.459 4.263 5 40 IIBB COC(=O)c1ccc(Oc2ccc(-c3nc(O)c4ccccc4n3)cc2OC)c([N+](=O)[O-])c1 409256313 NOCWPSWYYKHIEF-UHFFFAOYSA-N 447.403 4.498 5 40 IIBB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n2)cc1 13038503 QJXYWDIQMOYKEM-UHFFFAOYSA-N 444.900 4.303 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1nc2cc3c(cc2s1)OCCO3 14318406 LOAYTBUVYXPEDY-UHFFFAOYSA-N 443.484 4.174 5 40 IIBB COc1cccc(-c2csc(-c3cc(NC(=O)c4ccccc4[N+](=O)[O-])n(C)n3)n2)c1 35683047 LCUJTCVOBWXTFQ-UHFFFAOYSA-N 435.465 4.380 5 40 IIBB COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4)cnc32)cc1 2323643 GWBKRXBLXUCSDK-UHFFFAOYSA-N 447.498 4.400 5 40 IIBB CC(=O)Oc1ccc(-c2ccc(C(=O)OCc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1 8880601 NGKQITQXPGNVDE-UHFFFAOYSA-N 449.415 4.411 5 40 IIBB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3cccc(C)c3oc2c1 9129403 YKAQZWWZTUCFFG-HNNXBMFYSA-N 427.453 4.169 5 40 IIBB COc1ccccc1-n1c(SCC(=O)N[C@@H](C)C(C)C)nc2cc([N+](=O)[O-])ccc21 9493854 VEMNHNNTWRYCLD-AWEZNQCLSA-N 428.514 4.195 5 40 IIBB CCOc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2Cl)N2CCOCC2)cc1OC 12876396 NWEFNXZLKJYQQW-IBGZPJMESA-N 435.908 4.141 5 40 IIBB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1 409344574 HDUISGOFYFQBMH-VCHYOVAHSA-N 441.465 4.099 5 40 IIBB Cc1cccc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)n1 8846020 AXRSFCRNXGMXOK-HXUWFJFHSA-N 431.379 4.294 5 40 IIBB COP(=O)(OC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1ccc(C)cc1 8868926 VMMWINCNBMJCBA-UHFFFAOYSA-N 431.385 4.205 5 40 IIBB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9059449 PRAMTOOHSGGUAB-UHFFFAOYSA-N 449.492 4.186 5 40 IIBB NC(=S)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 9086654 QJRKKZNCCYNRRE-FQOLNDBWSA-N 437.481 4.343 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13715004 GEFDATSNVYACSP-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1OC(F)F 14668244 SRLCQUNEMJMSFL-UHFFFAOYSA-N 448.403 4.281 5 40 IIBB COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CCCc2ccccc2)C1=O 409144308 FFCRZKHDXCAVPY-XDHOZWIPSA-N 428.466 4.281 5 40 IIBB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@@](O)(C(F)(F)F)[C@H]2C1 409351907 BPKLNGPDTLANID-IIMJZQEZSA-N 441.450 4.439 5 40 IIBB O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1ccc(CN2CCCC2=O)cc1 9467534 BNIKOAJINSOHCC-UHFFFAOYSA-N 427.456 4.426 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1ccc(Cl)c(Cl)c1 14398822 QBXAWORDEYRHLS-UHFFFAOYSA-N 435.354 4.422 5 40 IIBB CC(C)c1ccc(-n2nc3ccc(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 20610686 KNZDAHVWPVMMSM-UHFFFAOYSA-N 431.452 4.470 5 40 IIBB CCOc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(I)c1OC 35146010 NTVWYKGUSIZFPJ-WAYWQWQTSA-N 430.198 4.074 5 40 IIBB CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@H](C)CC)cnc32)cc1 2435910 NYDNSQGYPMWMBJ-OAHLLOKOSA-N 441.491 4.431 5 40 IIBB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1 15830100 HWYLWWYPZFTVIX-FQEVSTJZSA-N 439.512 4.192 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2csc(C)n2)c([N+](=O)[O-])c1 40122890 ABUHSRDZOOBHOQ-UHFFFAOYSA-N 432.527 4.187 5 40 IIBB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 59410234 BZUHGFUCNPLPKX-GVSOOPAKSA-N 439.556 4.031 5 40 IIBB biogenic Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1Cl 59503346 SREIKTSNCSLKBG-NFJKTXFASA-N 444.874 4.433 5 40 IIBB COc1ccc(Cl)cc1NC(=O)CSc1ccc(-c2cccc([N+](=O)[O-])c2)nn1 12140459 QTAFXAIDSHKAMM-UHFFFAOYSA-N 430.873 4.445 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 102759321 ZVQDMUNZKRPRMG-HKBOAZHASA-N 449.850 4.299 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 223968255 XCOUAPSXRDCHRA-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C[S@@](=O)C3)c1C 9413756 KTMUTVJNNNFNMM-PMERELPUSA-N 444.900 4.065 5 40 IIBB COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 89453720 VRDXVMDYBQUFPN-UHFFFAOYSA-N 429.454 4.156 5 40 IIBB O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NCCc1c[nH]c2ccc(F)cc12 9410215 WEJPRQCXOXWBQU-UHFFFAOYSA-N 430.435 4.304 5 40 IIBB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc([N+](=O)[O-])cc1 12622003 ZLFUZFKQWBCORE-UHFFFAOYSA-N 436.264 4.428 5 40 IIBB O=C(c1c[nH]c(=S)n1-c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 18043178 WFJXSWXONWSODN-UHFFFAOYSA-N 443.916 4.059 5 40 IIBB Cc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4CCN3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 20506845 VQDZVXOIRSUUGD-RPWUZVMVSA-N 449.532 4.206 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 101154762 WKNBXXKEUJIMDM-VABKMULXSA-N 443.459 4.263 5 40 IIBB CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408577401 ZGYRCUDORNIDAX-LJQANCHMSA-N 432.477 4.232 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 408738280 RBHRKIPSTOLPAH-JOCHJYFZSA-N 433.464 4.379 5 40 IIBB CCc1nc2c(c(=O)n1CCOC)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1 2310236 BXTXLGKNXOIHSQ-UHFFFAOYSA-N 427.508 4.109 5 40 IIBB COc1ccc(-c2noc(-c3ccc(NCc4cccnc4)c([N+](=O)[O-])c3)n2)cc1OC 8586963 JZOKTFOUJFLJDL-UHFFFAOYSA-N 433.424 4.336 5 40 IIBB O=C(CSc1nnc(Cc2ccc(Br)cc2)o1)Nc1cccc([N+](=O)[O-])c1 10475656 BVBTUMDGHFPBPV-UHFFFAOYSA-N 449.286 4.062 5 40 IIBB COC(=O)c1ccc(OCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c([N+](=O)[O-])c1 11538971 QLDPUULMPGESFL-UHFFFAOYSA-N 436.420 4.221 5 40 IIBB CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 14269597 XCXIHPMFEAGQKK-HNNXBMFYSA-N 442.541 4.072 5 40 IIBB CCCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)NC1=S 409081797 QGTQGTHVSSKECO-BOPFTXTBSA-N 431.901 4.295 5 40 IIBB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)o1 409245904 ARJONHDPDUYOCZ-XDHOZWIPSA-N 433.420 4.265 5 40 IIBB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 6232840 FJFOMXZIHIXXFR-ZQFKLAOWSA-N 440.455 4.174 5 40 IIBB C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 48280154 GLOBLHSBBVNDDY-CQSZACIVSA-N 446.504 4.027 5 40 IIBB Cc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-] 409027088 XYPXTQOPXJBDOR-UHFFFAOYSA-N 435.354 4.422 5 40 IIBB O=C(Nc1ccc(C(=O)OC[C@H]2CCCN3CCCC[C@H]23)cc1)c1ccc([N+](=O)[O-])cc1 1001041 MSSWIMGBMKKALD-DENIHFKCSA-N 437.496 4.268 5 40 IIBB O=C(CSc1nncn1-c1ccccc1F)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9469103 WOSMXMGFRFSRBI-UHFFFAOYSA-N 441.366 4.064 5 40 IIBB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9969992 IIHXLJDTVOGXFV-NRFANRHFSA-N 438.867 4.333 5 40 IIBB COc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4ccc(Br)cc4c3n2)cc1 16321132 GTJVCEAGAVREDM-UHFFFAOYSA-N 440.253 4.133 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3CN(C)[C@@]4(C(=O)Nc5ccccc54)[C@@H]3[N+](=O)[O-])cc2)cc1 408564703 FAIBFODUIBOYTH-BBVWWWHTSA-N 443.503 4.096 5 40 IIBB Cc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)O2)cc1 713940 DUHXNLLJWOHXOC-FYJGNVAPSA-N 428.400 4.467 5 40 IIBB O=C(CSc1nc2ccccc2c2nc3ccccc3n12)Nc1ccc2c(c1)OCO2 3506995 OEDMAFOFIQQUAZ-UHFFFAOYSA-N 428.473 4.495 5 40 IIBB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1C 9128191 VXVFARJWENYXPB-UHFFFAOYSA-N 441.484 4.018 5 40 IIBB O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 16790857 ZYESANJYRLXNOG-CQSZACIVSA-N 433.635 4.041 5 40 IIBB O=c1[nH]c(/C=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)c([N+](=O)[O-])c(=O)[nH]1 30840525 SCZRPYDMSXQHON-XQRVVYSFSA-N 434.235 4.028 5 40 IIBB CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 33680878 MSWJYBDALAOVAT-HNNXBMFYSA-N 425.514 4.298 5 40 IIBB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483652 KQUUKWFYSLEOIV-VABKMULXSA-N 443.459 4.208 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409172456 IQPSRTFULLWVQY-UHFFFAOYSA-N 442.811 4.425 5 40 IIBB Cc1cc(C)n(CCCNC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)cc2)n1 2796614 GWJGANXPLWLHAM-UHFFFAOYSA-N 442.903 4.461 5 40 IIBB COc1cc(CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)ccc1OC(F)F 14899456 XCDOECNPMIKWLT-UHFFFAOYSA-N 438.430 4.081 5 40 IIBB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408714776 WQYRIVZZOAMUOV-UHFFFAOYSA-N 439.428 4.123 5 40 IIBB O=C(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 9096960 NEBBWHHGOHYEDT-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB CC(=O)Nc1cccc(Nc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])c1 9509045 VBAHFBVAFLABGE-UHFFFAOYSA-N 446.529 4.154 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 13646132 USSFWXSVRRDCIU-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB Cc1cc2sc(NC(=S)NC(=O)COc3ccccc3[N+](=O)[O-])nc2cc1Cl 16284256 VGDUYPRVNTXJLY-UHFFFAOYSA-N 436.902 4.058 5 40 IIBB O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1 25558200 OMOSYYVYEGXVHK-UHFFFAOYSA-N 430.398 4.237 5 40 IIBB in-vitro CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 102710978 BAOOYJHBRZQXGB-DNVJHFABSA-N 443.459 4.208 5 40 IIBB Cc1c(O[C@H](C)C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc2c1oc(=O)c1ccccc12 8994771 SHKREGUEWFVDAA-MRXNPFEDSA-N 436.552 4.447 5 40 IIBB O=C(/C=C/c1ccccc1Cl)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 10166307 KIFBPGYYLSUPGD-VMPITWQZSA-N 428.901 4.220 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CCc1nnc(-c2cccc(C(F)(F)F)c2)o1 12894735 MNZKHMSBCMIHSB-UHFFFAOYSA-N 436.346 4.244 5 40 IIBB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18085690 IYRZRYZMLBGFCS-ZLNRFVROSA-N 443.459 4.208 5 40 IIBB Cc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c(C)c1 678505 LDHOCHBEMPBTIL-QFIPXVFZSA-N 443.459 4.058 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc2cc(C)c3ccccc3n12 3495846 IXMBNPSHJBDAMA-ZDUSSCGKSA-N 437.481 4.227 5 40 IIBB Cc1cc([N+](=O)[O-])nn1Cc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1 12446628 HIYXJBQARJSJDK-UHFFFAOYSA-N 430.218 4.221 5 40 IIBB O=[N+]([O-])c1ccc2c(c1)nc(CN1CCN(c3ccc(O)cc3)CC1)n2-c1ccc(F)cc1 22240667 VGZRQKHFRGQDIV-UHFFFAOYSA-N 447.470 4.101 5 40 IIBB COc1cc(Nc2nc3ccccn3c2[N+](=O)[O-])c(OC)cc1NC(=O)c1ccccc1 32806244 TZVVMHQZZXPRNB-UHFFFAOYSA-N 433.424 4.256 5 40 IIBB COCc1cc(C)nc2sc(-c3noc4c([N+](=O)[O-])cc(NC(C)=O)cc34)c(N)c12 78549367 YMJARXSYLNZGDT-UHFFFAOYSA-N 427.442 4.008 5 40 IIBB Cc1ccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NC2CCCCC2)cc1 224734701 CQIBCFGXOLOULR-LJQANCHMSA-N 437.540 4.312 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 225137248 NQPXYSQOXXYZNE-JKSUJKDBSA-N 431.920 4.123 5 40 IIBB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1 409150203 AJEKOMXLYWSUDA-SXGWCWSVSA-N 431.857 4.232 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCc2sccc2[C@@H]1c1cccs1 12920342 TYRFPTIVPSIUAK-HXUWFJFHSA-N 429.523 4.313 5 40 IIBB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1 13997883 RJWOCACJVMNBFJ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 14269595 XCXIHPMFEAGQKK-OAHLLOKOSA-N 442.541 4.072 5 40 IIBB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 12378212 ANOBCWKYVMZLIP-UHFFFAOYSA-N 439.493 4.058 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1ccco1)c1ccccc1 12549463 AOCNSPCSVWTOBJ-GOSISDBHSA-N 430.258 4.420 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(NCc2nc(-c3ccccc3)cs2)c([N+](=O)[O-])c1 40090037 ZPMFPBURANOANL-UHFFFAOYSA-N 446.554 4.361 5 40 IIBB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@H]1c1cc([N+](=O)[O-])c(F)cc1F 40152372 KPOSRMKVNBYUMW-IBGZPJMESA-N 447.463 4.373 5 40 IIBB COc1ccc(C(=O)NCc2ccccc2-c2ccc(Cn3cccn3)cc2)cc1[N+](=O)[O-] 65564880 YPWJWEIJSKLCPY-UHFFFAOYSA-N 442.475 4.445 5 40 IIBB O=C(C1CCOCC1)N1CCCCC[C@@H]1C1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 69966738 UUTHJFPXUKTAKR-HSZRJFAPSA-N 429.561 4.005 5 40 IIBB CN1C(=O)c2cccc3c(Nc4ccc(Br)cc4)c([N+](=O)[O-])cc(c23)C1=O 408758150 WCNYWAMVWRASKR-UHFFFAOYSA-N 426.226 4.480 5 40 IIBB COc1ccc(NC(=O)C[C@H]2SC(Nc3ccc(Cl)cc3C)=NC2=O)c([N+](=O)[O-])c1 5721979 BNODKUWAGFYKQY-MRXNPFEDSA-N 448.888 4.004 5 40 IIBB COc1ccc(C)cc1[C@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] 8748217 DBVJQDHLKHDFNP-LPHOPBHVSA-N 443.500 4.355 5 40 IIBB Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)s2)c1 9369136 QFNROTVUXWNWEB-UHFFFAOYSA-N 443.510 4.046 5 40 IIBB O=C(Nc1cc(-c2cccc([N+](=O)[O-])c2)sc1C(=O)O)c1ccc2c(c1)OCCO2 9498351 GDULXRVIAROKII-UHFFFAOYSA-N 426.406 4.045 5 40 IIBB O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605083 JXXUQLLRRBVJMM-UHFFFAOYSA-N 442.928 4.330 5 40 IIBB CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 35828088 UCKQUOYGFUKWRC-UWUFEASWSA-N 445.450 4.110 5 40 IIBB CC(C)c1ccc([C@@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1 36619009 WRNXTUZUJDAEEP-OAHLLOKOSA-N 430.468 4.314 5 40 IIBB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)c1 409175932 FCNJTCSDPQJKDF-UHFFFAOYSA-N 439.493 4.194 5 40 IIBB O=C(Nc1ccccc1)Nc1cc([N+](=O)[O-])ccc1N(CCO)C(=O)Nc1ccccc1 16489597 XGNDPHWQCIKNCO-UHFFFAOYSA-N 435.440 4.270 5 40 IIBB CC[C@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257314 HQCZBZGTHWFQNW-KRWDZBQOSA-N 438.484 4.468 5 40 IIBB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O 409217535 PURKYKKNGKBKDV-MLPAPPSSSA-N 433.269 4.281 5 40 IIBB Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2 2601668 SBBDBVMOFHKJKH-UHFFFAOYSA-N 434.518 4.024 5 40 IIBB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COc2ccccc2[N+](=O)[O-])cc1 12562269 URGPLHXLVVRRCQ-QFIPXVFZSA-N 431.448 4.360 5 40 IIBB Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)c1 2256719 WQSVQEOVLRAQCF-IBGZPJMESA-N 439.519 4.388 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)cc(OC)c1 2411136 PCQRFWWYOLXKHU-CQSZACIVSA-N 429.480 4.272 5 40 IIBB Cc1nn(-c2ccccc2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1=O 101278748 IOQILMCBDVSYFY-UHFFFAOYSA-N 426.432 4.368 5 40 IIBB COc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])cc1OC 9569530 VVNFLSMOHHEGNR-UHFFFAOYSA-N 447.900 4.361 5 40 IIBB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 15729586 LLHIWVQHZPUOOX-UHFFFAOYSA-N 449.854 4.211 5 40 IIBB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21 32888427 JDQSGKIGZDWFIK-UHFFFAOYSA-N 436.515 4.274 5 40 IIBB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)nn12 57316883 VUXSTBKVXQOJOW-UHFFFAOYSA-N 428.861 4.229 5 40 IIBB Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4[N+](=O)[O-])cc3C2=O)c(C)c1 409179722 ULWNTDCXVBRFGF-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)c1ccccc1 409219231 ONAWOEGADTUXOG-MOSHPQCFSA-N 433.445 4.305 5 40 IIBB CCCCSC(C[C@H](O)[C@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1)SCCCC 4743043 SQHJTFPCDMQCNV-ZWKOTPCHSA-N 445.603 4.256 5 40 IIBB Cc1ccc(Cn2c(=O)n(Cc3ccc(C)cc3)c3cc([N+](=O)[O-])c([N+](=O)[O-])cc32)cc1 8853451 LMXDLOHAAXKQER-UHFFFAOYSA-N 432.436 4.333 5 40 IIBB Cc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O 9402773 XPGFSKHZGTTXDR-UHFFFAOYSA-N 446.488 4.333 5 40 IIBB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1 22923563 PNWORKFZKSDIGO-UHFFFAOYSA-N 437.283 4.187 5 40 IIBB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1cc([N+](=O)[O-])ccc1Cl 218223678 FPJDHCISZOCCSQ-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C1=O 409009918 ITEXFMHBNYDMIB-HJPCULJESA-N 430.438 4.151 5 40 IIBB Cc1ccc(CNC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1F 9644506 HXKQEIYGJGUBDR-UHFFFAOYSA-N 440.397 4.093 5 40 IIBB CC1=C(C(=O)Nc2cc(C)cc(C)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 12377821 ZHDLFINGLXNBNK-GOSISDBHSA-N 430.917 4.297 5 40 IIBB O=[N+]([O-])c1cccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc24)CC3)c1 13372219 HHBIRYXKZKYBJE-OAQYLSRUSA-N 426.519 4.283 5 40 IIBB Cn1c(Sc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])nc2ccccc21 15981034 VZSNWRYLGJNUEI-UHFFFAOYSA-N 446.554 4.197 5 40 IIBB C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl 12735769 CSPABRNAMFNFAJ-ZDUSSCGKSA-N 437.327 4.144 5 40 IIBB Cc1c(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cccc1[N+](=O)[O-] 108991980 NBPHSVQPQBHWBK-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 223146665 OADIBNZJGUJAMW-INIZCTEOSA-N 431.920 4.124 5 40 IIBB CN(c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1)S(=O)(=O)c1ccccc1 224333456 BYPPVMJZGZVUSO-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C1=O 409097021 LIXLGYOGTRFYHH-KOLYXTFFSA-N 436.829 4.106 5 40 IIBB C[C@H]1CCc2c(sc3c2c2ncnn2c2nnc(SCC(=O)c4ccccc4)n32)C1 9345554 INGSPMOIFHGIII-LBPRGKRZSA-N 434.550 4.087 5 40 IIBB C[C@@H]1CCCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 16044605 QZQDZJKJPWQGDF-KDOFPFPSSA-N 438.513 4.030 5 40 IIBB O=C(NC1CCCCC1)[C@@H]1CCCN(C(=O)c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)C1 84335147 NKAKYIMJBSFGSM-GFCCVEGCSA-N 428.316 4.203 5 40 IIBB CC[C@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2251244 WTKXJPKQLUDZQV-AWEZNQCLSA-N 441.491 4.351 5 40 IIBB Cc1cc(C)n2c(Br)c(CSc3nc4ccc([N+](=O)[O-])cc4[nH]3)nc2n1 9327416 MLRNLRUSYBEKTG-UHFFFAOYSA-N 433.291 4.185 5 40 IIBB COc1cc(C(=O)Nc2nnc(CSc3ccccc3)s2)c([N+](=O)[O-])cc1OC 9355788 OUHFRNZOIDVBPK-UHFFFAOYSA-N 432.483 4.008 5 40 IIBB COc1ccc(CN(C)C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1F 9909720 XCRKOLDLVGUUKD-UHFFFAOYSA-N 444.385 4.015 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNc2ccc(Cl)cc2)n1C 13401877 HLCMVWQKYQYFTJ-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 9190357 LVHXFCPYXVYMAF-UHFFFAOYSA-N 443.463 4.328 5 40 IIBB COc1ccccc1CCC(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9663599 HAEVSRNQGOZNHU-GFCCVEGCSA-N 440.374 4.125 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-] 16693020 ZZRDNKUXTLWFKP-UHFFFAOYSA-N 436.902 4.383 5 40 IIBB CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1 36067932 MXCAHEBFGHVXDZ-JNRLJJHESA-N 439.516 4.479 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC1CCCCC1 102095906 KECHGCWNXSUMFU-UHFFFAOYSA-N 429.389 4.408 5 40 IIBB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1[N+](=O)[O-] 873644 IIYHCFKSNAKECG-UHFFFAOYSA-N 427.486 4.246 5 40 IIBB Cc1c(OC(=O)CCNC(=O)OCc2ccccc2)ccc2c1oc(=O)c1ccccc12 2388913 OGEDTADVVPXXOC-UHFFFAOYSA-N 431.444 4.477 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 6280771 KSVZYGMRWGZKDC-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB CCc1cc2c(=O)n(CC)c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nc2s1 9284863 FEXXVEWJQOYSNM-UHFFFAOYSA-N 433.511 4.107 5 40 IIBB COc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)cc1[N+](=O)[O-] 16284286 INMZUPYFZOQUFJ-UHFFFAOYSA-N 436.902 4.302 5 40 IIBB CCc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18084873 IYRZRYZMLBGFCS-VJBWXMMDSA-N 443.459 4.208 5 40 IIBB O=C(Nc1ccc(C(=O)OC[C@H]2CCCN3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1 58487415 MSSWIMGBMKKALD-KNQAVFIVSA-N 437.496 4.268 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(C)c1 2408969 PSRDDMGSMQDIOQ-UHFFFAOYSA-N 427.508 4.327 5 40 IIBB O=C(c1ccc(Br)cc1)N(Cc1nnc(-c2cccc([N+](=O)[O-])c2)o1)C1CC1 9508408 WXOLAMQNEUTYSW-UHFFFAOYSA-N 443.257 4.212 5 40 IIBB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc([N+](=O)[O-])cc4)c(N)c23)CO1 13512047 OBFWOTWKTDFZIK-UHFFFAOYSA-N 440.525 4.142 5 40 IIBB Cc1cccc(-c2nc3ccccc3nc2O)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 95945161 IRIZTGUSYSFQIC-UHFFFAOYSA-N 436.449 4.020 5 40 IIBB CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O 409098401 OQMMYAVGMWJWAD-RQZCQDPDSA-N 445.409 4.360 5 40 IIBB O=C(CSc1nccn1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(OC(F)(F)F)cc1 2498569 KLQZTTHDUFEJGG-UHFFFAOYSA-N 438.387 4.410 5 40 IIBB COc1ccc(N[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] 3111975 ZNTYQOWKKCBIFV-INIZCTEOSA-N 432.691 4.450 5 40 IIBB COc1ccc(NC(=O)CSc2nnc(Nc3ccc(C)cc3)s2)c([N+](=O)[O-])c1 9141257 LKTZHONTXINQBE-UHFFFAOYSA-N 431.499 4.238 5 40 IIBB Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 9320813 SQJNLRTWDYCYPM-FQEVSTJZSA-N 431.404 4.364 5 40 IIBB O=C(COC(=O)CCCSc1nc2ccccc2s1)Nc1ccccc1[N+](=O)[O-] 9545495 VURPISPFTOQYFJ-UHFFFAOYSA-N 431.495 4.259 5 40 IIBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@@H](N3CCCCC3)[C@@H]2N2CCCCC2)cc1 19327845 WJRWIWYSOBDDOG-LOSJGSFVSA-N 433.556 4.486 5 40 IIBB COc1ccc(NC(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl 3295596 AUMDXFYDFZZDDG-SFHVURJKSA-N 430.800 4.387 5 40 IIBB aggregator CC1CCN(c2ccc(C(=O)OCC(=O)NC3CCCCCCC3)cc2[N+](=O)[O-])CC1 5659763 UTRQRQSGRRXYFB-UHFFFAOYSA-N 431.533 4.217 5 40 IIBB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 8927821 UXRMGQNURNNTDE-RUZDIDTESA-N 430.460 4.219 5 40 IIBB O=C(Nc1cccc2c(NC(=O)c3ccc([N+](=O)[O-])o3)cccc12)c1ccc([N+](=O)[O-])o1 13304695 IEZKOPOYWZHVBN-UHFFFAOYSA-N 436.336 4.347 5 40 IIBB COc1cc(CN2COc3ccc4c(oc(=O)c5ccccc54)c3C2)cc(OC)c1OC 20412569 XBELTTZHQSMISM-UHFFFAOYSA-N 433.460 4.324 5 40 IIBB biogenic Cc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] 32125045 FCVRKCOEXPYORB-UHFFFAOYSA-N 444.491 4.118 5 40 IIBB COc1cccc2c1oc(=O)c1c(NC(C)=O)nc(-c3cccc(Br)c3)nc12 226762600 YMNZDNYIXBFSPY-UHFFFAOYSA-N 440.253 4.133 5 40 IIBB COC(=O)C(=Cc1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OC 409087288 YFFSSQDLULGPGK-UHFFFAOYSA-N 425.315 4.135 5 40 IIBB CC(C)[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc2c(c1)OCCO2 14729757 NBKVBDGQLBLRAR-SANMLTNESA-N 442.515 4.439 5 40 IIBB O=C(/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1nc2ccccc2[nH]1)N1CCOCC1 16050997 QZGFSZMGIBSNER-XDJHFCHBSA-N 444.447 4.131 5 40 IIBB O=C(N[C@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 16790859 ZYESANJYRLXNOG-AWEZNQCLSA-N 433.635 4.041 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 59418756 MEMZBGHAQFNLRH-ZRDDSIGQSA-N 430.847 4.342 5 40 IIBB CN(C)[C@@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1Cl 12749454 RGUAPDRLPLAMLG-QHCPKHFHSA-N 433.939 4.227 5 40 IIBB COC(=O)c1c(NC(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)sc(C)c1C 13624560 DGRIINBDIUCPKA-UHFFFAOYSA-N 437.473 4.429 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1nncs1 11614291 HQIKSAFJDLQLCK-HOCLYGCPSA-N 439.836 4.318 5 40 IIBB Cc1cc(SCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)c(C)cc1Br 12621056 QNKYJJUKRWUMLC-UHFFFAOYSA-N 438.299 4.492 5 40 IIBB COc1ccc(-c2ccc(C(=O)Nc3cc(C(=O)O)cc(Cl)c3OC)o2)c([N+](=O)[O-])c1 20140647 YVAYYAFIAVKLPZ-UHFFFAOYSA-N 446.799 4.476 5 40 IIBB CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)Oc1ccccc1 107694570 WTBDQOWOWPJVJA-OAHLLOKOSA-N 441.513 4.385 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 409271826 NQCGICFXHJOPHS-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB O=[N+]([O-])c1ccc(O)cc1[C@H]1N=C(O)c2c(sc3c2CCN(Cc2ccccc2)C3)N1 15947323 VMWVAZYBPOGNED-FQEVSTJZSA-N 436.493 4.349 5 40 IIBB O=C(O)/C(=C/c1cc(Br)cc([N+](=O)[O-])c1O)Sc1nc2ccccc2o1 408632932 HRRKAYLWXDFISN-MLPAPPSSSA-N 437.227 4.422 5 40 IIBB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)o2)cc1 8441410 MMERPSOKVOCLAF-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3[N+](=O)[O-])ccc2n1-c1ccccc1 8706430 QMBXVLFNKLSHEX-UHFFFAOYSA-N 430.420 4.038 5 40 IIBB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1[N+](=O)[O-] 19929050 DWERKOKJNWARFV-UHFFFAOYSA-N 425.514 4.145 5 40 IIBB CC(=O)c1cccc(NC(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1 24590120 JKQCPPKEQNRDBN-UHFFFAOYSA-N 431.448 4.347 5 40 IIBB CCCCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O 95682035 GPFNVXACSOQIPP-UHFFFAOYSA-N 443.368 4.360 5 40 IIBB CCc1nnc(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)O)o1 408632905 UWLRLYVCQOODKL-BOPFTXTBSA-N 427.438 4.337 5 40 IIBB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1 409167693 JFPOTCQBASNBBA-UHFFFAOYSA-N 428.470 4.411 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2427264 QXTXPYIICNLTBY-CQSZACIVSA-N 427.464 4.042 5 40 IIBB O=C(O)/C(=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)Sc1nc2ccccc2o1 408635042 XCVJPSUYIGFWHJ-QPEQYQDCSA-N 437.227 4.422 5 40 IIBB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1cccc([N+](=O)[O-])c1 3307412 MSTFXOLIKKXTPD-UHFFFAOYSA-N 431.783 4.041 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCc1ccccc1CN1CCCC1 12543463 HNXQRUAXXUSKBN-UHFFFAOYSA-N 425.532 4.067 5 40 IIBB Cn1cnnc1Sc1ccc(C(=O)N[C@H](c2ccccc2)C(C)(C)C)cc1[N+](=O)[O-] 32832723 KQIQDSQRMJMFBN-GOSISDBHSA-N 425.514 4.392 5 40 IIBB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)CC1 40717808 SHNNFDJUYXBTJJ-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c([C@@H]1OCCS1)nn2-c1ccccc1 1102674 KOIQELYDMNKNLV-HXUWFJFHSA-N 445.522 4.351 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 20570863 YEXRCIQCTRXATJ-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc([N+](=O)[O-])cc1 58058886 PVXTVLDLMBYKIA-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CCc1ccc(N2C(=O)[C@H]3[C@@H](c4cccc([N+](=O)[O-])c4)N(c4ccccc4)O[C@H]3C2=O)cc1 102710976 BAOOYJHBRZQXGB-YTFSRNRJSA-N 443.459 4.208 5 40 IIBB Cc1ccc(NC(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 408643337 AJKXSNPVIAZYEP-LLVKDONJSA-N 427.240 4.159 5 40 IIBB CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2ccc(OC)cc2s1 9604223 BCTNJRQRGQEFHO-UHFFFAOYSA-N 428.514 4.202 5 40 IIBB O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1 13059245 ZXMRTUZZZHFYLE-UHFFFAOYSA-N 442.431 4.243 5 40 IIBB CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2s1 21595222 SPDPPVHMTKVMIB-UHFFFAOYSA-N 439.497 4.406 5 40 IIBB O=[N+]([O-])c1ccc([C@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 1909500 NKGMYDUESQXSJS-HXUWFJFHSA-N 431.310 4.008 5 40 IIBB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccccc2[N+](=O)[O-])cc1 2202905 GBBPPTLXZCFYQP-UHFFFAOYSA-N 431.448 4.449 5 40 IIBB Cc1c(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cccc1[N+](=O)[O-] 8904394 PMEAUCNTZFGIEP-UHFFFAOYSA-N 444.919 4.114 5 40 IIBB O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC1CCN(Cc2ccccc2)CC1 8994230 CZHOFCOJPZRAES-UHFFFAOYSA-N 442.515 4.106 5 40 IIBB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1 9517675 PEYIKAXUOGHFBH-UHFFFAOYSA-N 440.872 4.108 5 40 IIBB CCOc1ccc(NC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2CC)cc1 14409763 HVRRQSHUKSOVKB-UHFFFAOYSA-N 427.486 4.003 5 40 IIBB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2Cl)CC1 20529105 ZGTXWRYMMGNRLC-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC 408577400 ZGYRCUDORNIDAX-IBGZPJMESA-N 432.477 4.232 5 40 IIBB CC[C@H](C)N(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257250 ZFTWHZJPKKGPMM-KRWDZBQOSA-N 438.484 4.468 5 40 IIBB CCCc1n[nH]c(Sc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2[N+](=O)[O-])n1 23620343 BPAVFHDVZQCHDB-UHFFFAOYSA-N 447.542 4.032 5 40 IIBB Cc1nn(Cc2ccc(C(=O)N3CCCc4cc(F)c(F)cc43)cc2)c(C)c1[N+](=O)[O-] 31927389 YWHLSRYGCMBQSI-UHFFFAOYSA-N 426.423 4.328 5 40 IIBB O=C1CCS[C@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 36646015 WFEZAMUBDXAJDP-NZQKXSOJSA-N 445.585 4.191 5 40 IIBB Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NC(C)C)cc1 225517951 YMGUUTKNYGAZNA-SFHVURJKSA-N 443.569 4.078 5 40 IIBB O=C(COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCc2ccccc2)cc1 2630081 NIBWSOMYSYDOKR-NTEUORMPSA-N 432.432 4.369 5 40 IIBB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2Cl)CC1 21123852 WCNHQXMXRBCUGN-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB O=C(CCC(=O)c1ccc2c(c1)CCCC2)OCc1cc([N+](=O)[O-])cc2c1OCOC2 24655116 PNTJPBMTCZISEL-UHFFFAOYSA-N 425.437 4.046 5 40 IIBB O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc2c(Br)cccc12 36092149 CHTRQHRTJIBOPD-UHFFFAOYSA-N 446.282 4.343 5 40 IIBB O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3[C@@H]3CCCN3Cc3ccccc3)n2)c1 70017096 VLUQRVXTTYLSGB-VXKWHMMOSA-N 433.512 4.274 5 40 IIBB Cc1cc(Oc2cc(N3C(=O)[C@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)ccc1Cl 101847162 HCVVJGLGZKTONX-VJANTYMQSA-N 428.828 4.016 5 40 IIBB O=C(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 138776271 XFSUWHMWVFYHOM-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 2655859 AEYFOOLBTNGWRK-UHFFFAOYSA-N 425.466 4.060 5 40 IIBB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Cl)cn1 9328124 BLIZQMHWUGPSOS-LJQANCHMSA-N 433.807 4.499 5 40 IIBB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1cccc(-c2nn3cnnc3s2)c1 20528591 SQDYNAAWHPPXBI-FNORWQNLSA-N 426.845 4.066 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 43732404 NHQIVFXMURBVAS-QNIAMRLHSA-N 445.450 4.110 5 40 IIBB Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)o2)c([N+](=O)[O-])c1 205709517 JNPRRLOVFHEZNI-RQZCQDPDSA-N 430.438 4.151 5 40 IIBB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224669277 QMXJOYWTVTWJMK-SFHVURJKSA-N 443.569 4.080 5 40 IIBB COc1ccc(-c2nnc(S[C@@H](C)c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)n2C)cc1 9465662 SJAZTMHVFAQXSI-LBPRGKRZSA-N 438.469 4.302 5 40 IIBB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc3c(c2)OCCO3)c2ccccc2)c([N+](=O)[O-])c1 12601094 DZVFOILTBOJCNH-JOCHJYFZSA-N 448.431 4.211 5 40 IIBB Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1 15188557 RLYACMOLHKCBND-HSZRJFAPSA-N 428.496 4.409 5 40 IIBB Cc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccccc2)no1 31817070 FSRBLSFWMGEYGN-UHFFFAOYSA-N 437.437 4.094 5 40 IIBB CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c1O 409148504 ZMRWFCNDUNQGDY-LDADJPATSA-N 428.466 4.368 5 40 IIBB CN(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 12517353 LNBJYWKVYPRPDX-UHFFFAOYSA-N 443.447 4.035 5 40 IIBB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)cc1 15790592 HSYLHGCWMKORPT-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB Cc1nc2ccccc2c2c(NC(=O)Cn3c(=O)cnc4ccccc43)c3ccccc3n12 21352150 GBVTYVMBIAEOHM-UHFFFAOYSA-N 433.471 4.298 5 40 IIBB O=C(COC(=O)c1cc(C2CC2)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1Cl 24195376 NZKWFSOETNLNAA-UHFFFAOYSA-N 425.828 4.469 5 40 IIBB CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1 24761707 XKCVJRXZUQZZRE-UHFFFAOYSA-N 445.951 4.099 5 40 IIBB C[C@H]1CCCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)C1 22852289 HULICWCIKLNCFS-GUYCJALGSA-N 439.497 4.486 5 40 IIBB Cc1ccc(Oc2ccc(NC(=O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)cc1 89637059 CBNAIIUZHJJISI-UHFFFAOYSA-N 446.507 4.456 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OCc1csc(-c2ccccc2)n1 13112229 HZJHALAQDNAFMY-UHFFFAOYSA-N 445.522 4.082 5 40 IIBB CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12 1793741 WCLQIDPBCODTHD-SFHVURJKSA-N 443.521 4.498 5 40 IIBB biogenic O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 3174060 BVXPNEVTBQLIKA-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB Cc1c(Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C 9086671 PIYKQCYDILMEIE-UHFFFAOYSA-N 437.334 4.063 5 40 IIBB Cc1cc(NC(=O)COC(=O)/C=C/c2cccc(Br)c2)c([N+](=O)[O-])cc1C 9372952 PNTMOIAJZBQGIF-VOTSOKGWSA-N 433.258 4.169 5 40 IIBB C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2[N+](=O)[O-])C1 14092763 NJQFLYZBPLLFSB-OKILXGFUSA-N 447.438 4.151 5 40 IIBB O=C(COc1cccnc1[N+](=O)[O-])N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 33477432 UHOSVQULSRNEDZ-YRVBQQJBSA-N 448.435 4.378 5 40 IIBB COc1ccccc1Cn1ccc2nc3ccn(CCc4ccccc4)c(=O)c3cc2c1=O 40398842 OFMDJPYZNLSBGM-UHFFFAOYSA-N 437.499 4.011 5 40 IIBB CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1CC 408581185 HJVOOCKQZDXATC-UHFFFAOYSA-N 441.513 4.311 5 40 IIBB Cc1ccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1[N+](=O)[O-] 2210155 IHAGRXFMSIXDMZ-UHFFFAOYSA-N 432.484 4.148 5 40 IIBB COc1ccc(Nc2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)s2)cc1 3286592 VSZFERWSTRPZMI-UHFFFAOYSA-N 432.483 4.357 5 40 IIBB CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1 8834531 ZXLWMZMQWDZAGA-UHFFFAOYSA-N 429.480 4.101 5 40 IIBB COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3cc(C(=O)N4CCCCC4)nc2c31 8878696 UZANKAFFDSCRCH-UHFFFAOYSA-N 441.487 4.235 5 40 IIBB biogenic NC(=S)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 9086653 QJRKKZNCCYNRRE-LQFRORHJSA-N 437.481 4.343 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1c1nncs1 11614293 HQIKSAFJDLQLCK-ZBFHGGJFSA-N 439.836 4.318 5 40 IIBB CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)Sc2c1nc(-c1ccc(C)cc1)n2C(C)=O 16777613 JETXDJTWDNQPRV-UHFFFAOYSA-N 435.465 4.247 5 40 IIBB CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](C)c1cc(C)sc1C 40080862 URCDOXDJPDWNEX-ACJLOTCBSA-N 435.571 4.002 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220734939 YLLAPQGXZAJEPH-SFHVURJKSA-N 439.921 4.048 5 40 IIBB C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@+]2(C)C1 252462127 QAQMWKSLGAVJOT-HIBPEXBCSA-N 444.680 4.031 5 40 IIBB biogenic C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 2619690 BXFBMHFZLKTIEB-SNVBAGLBSA-N 435.868 4.302 5 40 IIBB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cccc([N+](=O)[O-])c2C)n1 2652059 CNBSXNRGDSAPIV-UHFFFAOYSA-N 433.877 4.081 5 40 IIBB C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731124 JTPWPHDXHFWXCK-GFCCVEGCSA-N 444.908 4.088 5 40 IIBB O=c1/c(=C\c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)sc2nc3ccccc3n12 6460246 PERFJDOKROCXLS-CIAFOILYSA-N 447.447 4.083 5 40 IIBB O=C(Nc1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1)c1ccc([N+](=O)[O-])cc1 9062079 HEOYOOVLLIRQGZ-UHFFFAOYSA-N 429.392 4.149 5 40 IIBB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl 15390627 WNUWRPFWKLGYPG-UHFFFAOYSA-N 449.854 4.211 5 40 IIBB Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 20280121 CVTLXAQQVYONJI-UHFFFAOYSA-N 436.449 4.303 5 40 IIBB Cc1ccc(-c2nnc(Sc3ccc(S(=O)(=O)NC(C)(C)C)cc3[N+](=O)[O-])o2)cc1 20667497 KBCSHRKQFRTDFE-UHFFFAOYSA-N 448.526 4.181 5 40 IIBB S=C(Oc1ccc2nc3[nH]c4ccccc4c3nc2c1)N1CCN(c2ccccn2)CC1 38206890 YGHFGKNEUHSVLP-UHFFFAOYSA-N 440.532 4.145 5 40 IIBB COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C)cc2)cc1 3187457 CGDUYXHVCQIWQE-PXLXIMEGSA-N 431.448 4.321 5 40 IIBB O=C(COC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 15978547 YCOLOUUUJCYVFC-UHFFFAOYSA-N 448.460 4.305 5 40 IIBB Cc1c(NC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cccc1[N+](=O)[O-] 219180114 FXHIJRXKFIMFRY-UHFFFAOYSA-N 449.488 4.081 5 40 IIBB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 409214443 VHWNSLKGPCFQNK-VAKHEIKFSA-N 430.438 4.233 5 40 IIBB CCn1c(S[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1 3501283 CNFBNTCHQAFUOM-CYBMUJFWSA-N 427.486 4.001 5 40 IIBB CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)[C@](O)(c1ccccc1)C1CCCC1 6471602 OFXFCIJROMJWPW-SANMLTNESA-N 448.624 4.401 5 40 IIBB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1 10352983 SHULDHFNHCWGQP-FQEVSTJZSA-N 449.492 4.240 5 40 IIBB CCc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 409177023 AXRSZSMQVROVTD-UHFFFAOYSA-N 430.416 4.315 5 40 IIBB Cc1nn(CC(=O)O[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(C)c1[N+](=O)[O-] 9129506 AKZDCDFYNPQRNQ-HSZRJFAPSA-N 432.436 4.057 5 40 IIBB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 10970289 DTTAKCQBJGJUNI-UHFFFAOYSA-N 444.900 4.461 5 40 IIBB Cc1ccc(NN2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c34)C2=O)cc1 95470754 XENKGXXINNKHMU-UHFFFAOYSA-N 426.226 4.442 5 40 IIBB O=C(COc1ccc(Br)cc1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 3164814 WNCAIEZHUZJYIO-UHFFFAOYSA-N 434.271 4.498 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(NC(=S)NC2CCCCC2)cc1 9373421 YYHMFMDPGONRLU-UHFFFAOYSA-N 448.570 4.323 5 40 IIBB Cc1ccccc1Cn1nc(C)c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)c1C 9673308 KDIUKMVXGWECSW-UHFFFAOYSA-N 444.923 4.342 5 40 IIBB Cc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cs1 12858806 IGSFAPMWTSEQGB-UHFFFAOYSA-N 435.914 4.432 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N12 229882427 QTTJYWUJBQKXDZ-LWSSLDFYSA-N 441.443 4.491 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408906184 CTDNSMAMIFTMLM-YIXHJXPBSA-N 441.440 4.187 5 40 IIBB Nc1c(Br)cc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1Br 409181571 CTXPPGNAEPSDTE-UHFFFAOYSA-N 430.052 4.059 5 40 IIBB Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)ccc2[N+](=O)[O-])n1 9186752 NXIJTFTZYXPQMZ-UHFFFAOYSA-N 447.539 4.483 5 40 IIBB COc1ccccc1OCCn1c(NC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccccc21 9190365 FKDUSHCPMWXAGO-UHFFFAOYSA-N 432.436 4.284 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C)c(C)c3)o2)c([N+](=O)[O-])c1 19928051 MJJSHPUBPAJZCH-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 33751498 UNLKIHCOBCAVSH-CQSZACIVSA-N 426.498 4.401 5 40 IIBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc(Br)c1 95470923 ZALBBZRSLHFRJW-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cccc([N+](=O)[O-])c1 409131896 PMZCSYLGDCUFHP-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)c1ccccc1 409224756 LQUOZCVVWKJSRX-SXGWCWSVSA-N 447.266 4.277 5 40 IIBB Cc1ccc(C)c(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 870209 GZZOXGDBPARRDT-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB Cn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cccc([N+](=O)[O-])c1 409128589 SEJYXCXAKAXEBH-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1 2436063 RTCCSUURLUIJKT-UHFFFAOYSA-N 447.926 4.423 5 40 IIBB COc1ccc(C(=O)N(Cc2ccc(C)cc2)Cc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1 4202695 SUMMXBONSAMBNC-UHFFFAOYSA-N 434.448 4.453 5 40 IIBB Nc1nc(NCCc2ccccc2)nc(N2CCC(Cc3ccccc3)CC2)c1[N+](=O)[O-] 9191740 SJCKFYJMUAXNMG-UHFFFAOYSA-N 432.528 4.081 5 40 IIBB CCOc1cc(OCC)cc(C(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c1 16688192 YCDZVBIGYQGKQH-UHFFFAOYSA-N 433.892 4.008 5 40 IIBB Cc1cccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)c1 408848676 XRELGVLVNKAIPL-XSFVSMFZSA-N 428.400 4.467 5 40 IIBB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C 9588526 DQNKDYCCYVTOLF-UHFFFAOYSA-N 441.484 4.162 5 40 IIBB C[C@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] 9703137 RIVTUONBONIVAX-INIZCTEOSA-N 447.447 4.055 5 40 IIBB Cc1ccc(-c2csc3nc4c5ccccc5c(N5CCN(C)CC5)nn4c(=O)c23)cc1 12625034 ONUFCMHACHFBHO-UHFFFAOYSA-N 441.560 4.185 5 40 IIBB COc1cc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc(OC)c1OC 27562939 MJPGGRBNFIGFTJ-QPJJXVBHSA-N 437.246 4.035 5 40 IIBB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1 108993653 RZQRZHPPLOPRIY-UHFFFAOYSA-N 438.465 4.330 5 40 IIBB O=C(OCc1ccccc1[N+](=O)[O-])c1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1 2028852 IADIJSPRBASBGS-UHFFFAOYSA-N 436.376 4.217 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2ncn1Cc1ccccc1Cl 2246484 JFHYACZARHBIGK-MRXNPFEDSA-N 445.910 4.175 5 40 IIBB O=C(N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3039673 VTDAJFZYIHWUIY-AWEZNQCLSA-N 433.635 4.041 5 40 IIBB COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])cc1OC(F)F 10546923 DJNMEBFTVDYJRU-GFCCVEGCSA-N 446.410 4.101 5 40 IIBB Cc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3n2)cc1C 13590705 XOPLQRUNEDFVLI-UHFFFAOYSA-N 432.396 4.106 5 40 IIBB COc1ccccc1-c1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[nH]n1 58023923 PTZBSHRKFDTVHC-UHFFFAOYSA-N 449.389 4.453 5 40 IIBB C[C@H]1CN(C(=O)Cn2cc(SCc3cccc([N+](=O)[O-])c3)c3ccccc32)C[C@@H](C)O1 15390593 KICJUBJZCXIFJH-CALCHBBNSA-N 439.537 4.478 5 40 IIBB COc1cc(C2SCCS2)ccc1OS(=O)(=O)c1c(C)cccc1[N+](=O)[O-] 95364923 AHRUPAMAXUNPFA-UHFFFAOYSA-N 427.525 4.158 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 222364535 FYPHVLJCZDSYKT-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(OCc2ccccc2)cc1 3230060 WWFPXMHPCIRIST-XNTDXEJSSA-N 432.432 4.369 5 40 IIBB COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8883113 VNGAPSQQXPQSER-UHFFFAOYSA-N 444.387 4.140 5 40 IIBB COc1cc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c([N+](=O)[O-])c(OC)c1OC 12917835 UPLHQCNTPOXSFU-UHFFFAOYSA-N 437.452 4.031 5 40 IIBB O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1F)OCc1ccccc1 409000906 ZZBIYLDXNBIJOQ-NRFANRHFSA-N 437.427 4.210 5 40 IIBB C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 9272173 UOSGPBIVRHWILZ-LGVFNWMJSA-N 429.432 4.036 5 40 IIBB O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1Br 9284328 GDQKPFXKXJODFW-UHFFFAOYSA-N 430.052 4.137 5 40 IIBB C[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)cc2[N+](=O)[O-])C1 12541070 INAGEUWIOFNMRN-KBPBESRZSA-N 446.891 4.064 5 40 IIBB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccc([N+](=O)[O-])cc1Cl 12877869 QOVCAUXMPURDMJ-UHFFFAOYSA-N 431.876 4.360 5 40 IIBB O=C(COc1ccc2ccccc2c1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 16545863 VJFJQWYQGBJWIO-UHFFFAOYSA-N 425.872 4.129 5 40 IIBB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1 18128097 CRMOTTVEFKQSPM-MYNGYRLFSA-N 426.428 4.000 5 40 IIBB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1[N+](=O)[O-] 1313441 AVUZCEAFOZZYFC-UHFFFAOYSA-N 438.431 4.341 5 40 IIBB O=C(Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 9194582 MLGHBDYMBPDSRT-UHFFFAOYSA-N 444.535 4.141 5 40 IIBB COc1cccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)c1 11614614 KDGOZXIGARRHSZ-QFIPXVFZSA-N 428.488 4.062 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccccc1[N+](=O)[O-] 12868620 IMNVJCVMVAUQJH-QHCPKHFHSA-N 436.851 4.256 5 40 IIBB CS(=O)(=O)c1ccc(Oc2ccc3c(c2)OC2(CCCCC2)CC3=O)c([N+](=O)[O-])c1 58169301 RILNQUIRRRFXSY-UHFFFAOYSA-N 431.466 4.459 5 40 IIBB NC(=S)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 96400849 QJRKKZNCCYNRRE-DMFMNDFGSA-N 437.481 4.343 5 40 IIBB O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1Nc1ccc(I)cc1 9015843 ABWGBQMHIJKSIZ-UHFFFAOYSA-N 436.165 4.399 5 40 IIBB O=C(O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1)c1ccco1 9441204 VNLCZLSCNFJVTB-KRWDZBQOSA-N 445.225 4.487 5 40 IIBB O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1C(=O)c1ccccc1 9963390 WWJSLTNURJTMFL-UHFFFAOYSA-N 438.823 4.275 5 40 IIBB Cc1cccc(N(Cc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)S(C)(=O)=O)c1 10331145 DBOMZDNPVSGAAU-UHFFFAOYSA-N 439.493 4.122 5 40 IIBB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-] 9635193 JMFVUQARKOKRRD-UHFFFAOYSA-N 441.465 4.221 5 40 IIBB O=[N+]([O-])c1cc(CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)ccc1Cl 79107288 WZIVIWIPHWADJZ-UHFFFAOYSA-N 427.935 4.110 5 40 IIBB O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9062401 WCKRTPGMZGFNEX-UHFFFAOYSA-N 443.419 4.078 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc([N+](=O)[O-])cc1Cl 14822565 GHJIKUPIIGUXNW-UHFFFAOYSA-N 437.905 4.065 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 15972050 FIXVGBLGVUHROG-WPWBMXPQSA-N 445.450 4.110 5 40 IIBB CCOC(=O)c1sc2ccsc2c1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 95949762 OBLVHKDSQPLNCR-UHFFFAOYSA-N 431.539 4.370 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c(C)c1 102766007 IVBAGKFXHHRVFK-XPWALMASSA-N 443.459 4.263 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 9691339 LTZDJYCXYGNTOS-UHFFFAOYSA-N 432.420 4.223 5 40 IIBB O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1cccc([N+](=O)[O-])c1 12237529 MYMFUWCLNLIOPE-UHFFFAOYSA-N 437.419 4.014 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 13514182 IPOJZKGPOKENFE-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB Cc1ccc(-c2noc(CN(C(=O)COc3ccc([N+](=O)[O-])c(C)c3)C(C)(C)C)n2)cc1 22257319 UFPDLADQSPOHKL-UHFFFAOYSA-N 438.484 4.468 5 40 IIBB Cc1nc2scc(-c3ccccc3)c2c(=O)n1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 40051907 ZKKFSQAOAPGKFO-UHFFFAOYSA-N 440.868 4.379 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101124163 LRTXWKMPYITVEG-VJBWXMMDSA-N 443.459 4.263 5 40 IIBB O=C(CSCCCSCC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 16399765 YTFCHHAYGRCYDQ-UHFFFAOYSA-N 434.495 4.425 5 40 IIBB O=C(COc1cccc2ccccc12)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 16545058 AKIZCKWXRXLCHW-UHFFFAOYSA-N 425.872 4.129 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 19631543 AUNLCGUAATWYMO-VUUXHMSQSA-N 440.455 4.174 5 40 IIBB O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 19642411 OWMGLNWXWAOBFS-UHFFFAOYSA-N 444.919 4.327 5 40 IIBB Cc1ccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 59503052 PLKRIWFIQKSSTN-ZHZULCJRSA-N 428.400 4.467 5 40 IIBB CCOc1c(I)cc(CNc2cccc([N+](=O)[O-])c2)cc1OC 408560265 YHLZRIDAXLWMSZ-UHFFFAOYSA-N 428.226 4.219 5 40 IIBB COc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3)nc2-c2ccc(C)cc2)cc1 408694559 KIVBJJNMTNXWFU-UHFFFAOYSA-N 429.436 4.412 5 40 IIBB NC(=S)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 9086655 QJRKKZNCCYNRRE-BUAKIRPOSA-N 437.481 4.343 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1cccc(Br)c1 9125239 XWGOUROXEPVTHI-UHFFFAOYSA-N 441.303 4.324 5 40 IIBB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCc1ccc([N+](=O)[O-])cc1 9328985 LRXSIBDVVNLZBE-UHFFFAOYSA-N 431.905 4.240 5 40 IIBB COc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)c(C)nc2c1 12556266 BFAUTOKIXJPKNK-UHFFFAOYSA-N 440.887 4.076 5 40 IIBB COc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c1 13778178 FTUIRODTQNSIDF-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(c2ccccc2[N+](=O)[O-])CC1 18077836 DUNBTZBCROEBQT-UHFFFAOYSA-N 439.475 4.167 5 40 IIBB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 408576435 XYMGAQFCRZQKEE-UHFFFAOYSA-N 439.478 4.295 5 40 IIBB Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)c1 2247848 XIGGEDLLWMLCJM-SFHVURJKSA-N 439.519 4.388 5 40 IIBB COc1cc2c(cc1NC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)oc1ccccc12 3366454 CVVDRSXPWNMYPC-UHFFFAOYSA-N 440.433 4.159 5 40 IIBB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 8435633 JQOZBUKROLLFHC-UHFFFAOYSA-N 449.492 4.186 5 40 IIBB COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])cc1OC(F)F 10546922 DJNMEBFTVDYJRU-LBPRGKRZSA-N 446.410 4.101 5 40 IIBB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 12565786 ZMAZXYNGFPBFRC-RCCKNPSSSA-N 432.432 4.326 5 40 IIBB Cc1cccc2c(=O)c3c(O)cc(OC(=O)CCNC(=O)OCc4ccccc4)cc3oc12 12882617 HJDXBCXCJQUHAQ-UHFFFAOYSA-N 447.443 4.182 5 40 IIBB biogenic COc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3c2=O)cc1 22498744 XZRLASATLXCCTP-UHFFFAOYSA-N 444.447 4.172 5 40 IIBB O=[N+]([O-])c1c(F)cccc1S(=O)(=O)N1CCCN(Cc2ccccc2)c2ccccc21 72294546 AQSOLWJMKRNDTI-UHFFFAOYSA-N 441.484 4.340 5 40 IIBB COc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3c(c2=O)SCC3)cc1 2719875 YPRRCCYQTHSIBG-UHFFFAOYSA-N 427.507 4.090 5 40 IIBB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1 10475583 DXOGPQQNUUMYLM-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 13879594 USOJETRSHDRBMF-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(C)cc(C)cc3s2)cc1[N+](=O)[O-] 17096975 TZLSVAZCTCBMPZ-UHFFFAOYSA-N 430.511 4.347 5 40 IIBB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)c2)c1C 25988684 LLDVWHUDNMNGPZ-UHFFFAOYSA-N 428.832 4.171 5 40 IIBB CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NCc2nc(-c3ccncc3)cs2)CC1 58245697 XTAWJSOMNZZPAX-UHFFFAOYSA-N 437.525 4.280 5 40 IIBB Cc1cc(C)c(OCCNC(=O)COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)c1 59417130 JIFHDWAHBJFELU-UHFFFAOYSA-N 426.391 4.113 5 40 IIBB O=C1[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 101847409 HREGPZMTQIRBRK-XSLAGTTESA-N 449.246 4.361 5 40 IIBB CC(C)c1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 107670049 ZFLZBRPXPMTMIY-UHFFFAOYSA-N 446.960 4.209 5 40 IIBB Cn1c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccc3c(c2)OCO3)c(=O)c2ccccc21 9015925 ZCSCIQMXCLGMAS-UHFFFAOYSA-N 443.415 4.095 5 40 IIBB COCCOc1cc([N+](=O)[O-])c(C(=O)N[C@H](C)c2ccc(CC(C)C)cc2)cc1OC 12920749 JAGIREOGOQWVBU-MRXNPFEDSA-N 430.501 4.318 5 40 IIBB CC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl 27025451 NRWVWVKYXZMXMY-NSHDSACASA-N 433.517 4.238 5 40 IIBB CCN(CC)CCSc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] 72301757 HHZYVZVNIHCEDZ-UHFFFAOYSA-N 443.978 4.483 5 40 IIBB Cc1c(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-] 220434384 IXMTZIDVGNAESB-NSHDSACASA-N 446.312 4.003 5 40 IIBB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 2264707 LWJRQEDSOLOMCU-NSHDSACASA-N 438.875 4.246 5 40 IIBB COc1cc(NC(=O)COC(=O)c2ccccc2CCc2ccccc2)c(C)cc1[N+](=O)[O-] 12542202 QLFSNLBIIRBQCU-UHFFFAOYSA-N 448.475 4.493 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 13591221 KREHSFWSVJADLV-NIJIEXERSA-N 433.489 4.032 5 40 IIBB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 223815055 LAXLETVXNFPNOK-INIZCTEOSA-N 443.931 4.267 5 40 IIBB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)c(C)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260512532 XRTGOOUGTRVMNJ-RTWAWAEBSA-N 447.557 4.024 5 40 IIBB CCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 2352273 KCIGEMZDKVBWNV-UHFFFAOYSA-N 427.464 4.203 5 40 IIBB O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)C[C@H]1CCCO1 8915461 CWHBGDJSLRDHSH-GOSISDBHSA-N 439.295 4.488 5 40 IIBB Cc1cccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)c1 408737819 PBCJMGNJSUWKBP-QFIPXVFZSA-N 433.464 4.379 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(Cc3ccc(Cl)cc3)c2ncn1C[C@@H]1CCCO1 2442097 KOOAGZNYWNSQGD-KRWDZBQOSA-N 445.910 4.175 5 40 IIBB Cc1nn(Cc2ccccc2C(=O)Nc2ccc3c(C)cc(=O)oc3c2)c(C)c1[N+](=O)[O-] 2794424 YDYVQFZVLHNGAK-UHFFFAOYSA-N 432.436 4.124 5 40 IIBB CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 36550901 NIYHWFXNKHYQTN-UWUFEASWSA-N 445.450 4.110 5 40 IIBB O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1Cc1cccnc1 40398713 ZHYHJQWHRWNSSL-UHFFFAOYSA-N 449.297 4.451 5 40 IIBB CC(=O)n1nc(-c2ccccc2Cl)nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 13371460 QRBPJUXLGFVNCA-UHFFFAOYSA-N 445.888 4.206 5 40 IIBB CC[C@H](C(=O)Nc1cccc2ccccc12)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222532674 YQYBMMRMBQTZIS-HXUWFJFHSA-N 441.509 4.240 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2cccc3ccccc23)cc1 2711766 ILBPUFPNXHAGCL-UHFFFAOYSA-N 427.507 4.042 5 40 IIBB CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc([N+](=O)[O-])cc5C)cc4)nc3c12 2731136 BSHXPLDTHKJQJP-UHFFFAOYSA-N 433.497 4.338 5 40 IIBB O=C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)Nc1cc(Cl)ccc1[N+](=O)[O-] 9955209 BLFLPWFYESSEHO-QPJJXVBHSA-N 428.750 4.462 5 40 IIBB COc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])cc1OC 12759492 SJBSDKVANXQCAJ-UHFFFAOYSA-N 427.482 4.242 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc([N+](=O)[O-])cc1)N(C[C@H]1CCCO1)C3=O 13779114 WIVZWPHPNSRLEC-UTKZUKDTSA-N 434.448 4.042 5 40 IIBB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)COc1ccccc1[N+](=O)[O-] 26124637 ZZZVITYFAQUVJC-UHFFFAOYSA-N 437.843 4.308 5 40 IIBB C[C@H](OC(=O)CSCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 8825811 PSDCTMORCVXZFL-LBPRGKRZSA-N 442.415 4.417 5 40 IIBB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc([N+](=O)[O-])c4)c(=O)c23)s1 9462413 SKDLDBCJTAZCMC-UHFFFAOYSA-N 426.479 4.042 5 40 IIBB Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1Cl 9810660 ZDPFUTVCMXPBDS-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB O=C(COC(=O)/C=C/c1ccc2ccccc2n1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 10022053 OCPOSLNSUNYFRL-CSKARUKUSA-N 445.353 4.357 5 40 IIBB CCCCOC(=O)c1ccc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 10187810 DNKCOHWZWMYOKM-UHFFFAOYSA-N 449.463 4.014 5 40 IIBB Cc1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1cccc([N+](=O)[O-])c1 20151714 CSJGDQYTBXGVJC-UHFFFAOYSA-N 435.505 4.041 5 40 IIBB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 9136844 WOTWQPDOYGTCPO-UHFFFAOYSA-N 442.453 4.048 5 40 IIBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)Nc1ccccc1Cl 9283080 GQXNIPLQHNJUEX-UHFFFAOYSA-N 438.874 4.182 5 40 IIBB Cc1nc2ccccc2c2c(NC(=O)c3nn(C)c(=O)c4ccccc34)c3ccccc3n12 9285856 ACEXRNUXJRQPMB-UHFFFAOYSA-N 433.471 4.448 5 40 IIBB Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)ccc1NS(=O)(=O)c1ccccc1 10371210 YKPNVHWGZUQNKP-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=C(CCn1cnc([N+](=O)[O-])c1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 24912489 JTIMFUOYEQLSOQ-UHFFFAOYSA-N 426.285 4.174 5 40 IIBB Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 34873198 FNXCQDPRDGOYML-DVECYGJZSA-N 447.491 4.355 5 40 IIBB O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1Cc1ccncc1 40398714 QAQOXZNPGSCFHA-UHFFFAOYSA-N 449.297 4.451 5 40 IIBB C[C@@H](Nc1ccc(C(=O)NCC2(CCO)CCCCC2)cc1[N+](=O)[O-])c1ccccn1 84661067 QMDCERKYZUKGLJ-QGZVFWFLSA-N 426.517 4.226 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NCCc3nc(C)oc3C)c([N+](=O)[O-])c2)c(C)c1 89614188 CPLSYUBETRFONC-UHFFFAOYSA-N 444.513 4.272 5 40 IIBB Cc1ccccc1CN(C(=O)CSCc1ccc([N+](=O)[O-])cc1)[C@H](C)C(=O)NC(C)C 225478169 RVDHQOWVIKZURC-GOSISDBHSA-N 443.569 4.078 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)Nc1ccc(F)c(Cl)c1 409226533 UGEJEDISEFFXCZ-VIZOYTHASA-N 435.820 4.062 5 40 IIBB O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1nc(-c2ccc(F)cc2)cs1 3274681 IILCTRZTJILHOH-UHFFFAOYSA-N 435.820 4.306 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N[C@H]1CCSc2c(F)cccc21 9368387 STJKATKEOHCIPN-INIZCTEOSA-N 437.518 4.167 5 40 IIBB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 10218499 NVWMRHAALVPUBP-UHFFFAOYSA-N 445.522 4.219 5 40 IIBB CCCC[C@@H](CC)CNC(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O 12467342 RUBGGORAFVZVBJ-FOIQADDNSA-N 447.919 4.167 5 40 IIBB C[C@H](Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 24754331 LBBZXAAJYNYUJW-ZDUSSCGKSA-N 436.493 4.155 5 40 IIBB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222529722 KYRUKGDYAIDKRX-LEWJYISDSA-N 447.557 4.043 5 40 IIBB O=C(NCc1ccccc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 2058121 IHTLFANVNUONJT-STZFKDTASA-N 435.867 4.336 5 40 IIBB Cc1nc2c(c(=O)n1CC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2253704 TVTNGRUYNANHDI-UHFFFAOYSA-N 441.491 4.036 5 40 IIBB COc1ccc(-c2cc([N+](=O)[O-])ccc2OS(=O)(=O)N(C)Cc2ccccc2)cc1 12918313 BJGJYUSDZWTHFC-UHFFFAOYSA-N 428.466 4.026 5 40 IIBB CC[C@H](C)c1ccc(OCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1 17097734 MRAJQXHETYMLPK-INIZCTEOSA-N 431.920 4.489 5 40 IIBB O=C1CCS[C@H]2CCCC[C@]2(C(=O)NC2CCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 36646013 WFEZAMUBDXAJDP-REWPJTCUSA-N 445.585 4.191 5 40 IIBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225174915 MBQYIHPTBWVZGX-CVEARBPZSA-N 431.920 4.123 5 40 IIBB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 1739243 YEZITKBCNJJJGQ-HXUWFJFHSA-N 440.427 4.201 5 40 IIBB CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Br)c1 2436212 CCKCAKLZNAAARX-UHFFFAOYSA-N 434.297 4.456 5 40 IIBB COc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2C(F)(F)F)cc1[N+](=O)[O-] 19894048 SFAAYKBWKKRSHO-UHFFFAOYSA-N 433.795 4.402 5 40 IIBB CCCCc1ccc(NC(=O)[C@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 222524342 FWTFSOKQRUYHPJ-FQEVSTJZSA-N 433.530 4.121 5 40 IIBB COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1Cl 8692854 AYFNMHQVZVVGRJ-UHFFFAOYSA-N 425.894 4.175 5 40 IIBB aggregator COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3cc(C(=O)NC4CCCC4)nc2c31 8877958 LBXALYLTIVSJCJ-UHFFFAOYSA-N 441.487 4.282 5 40 IIBB biogenic O=C(N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 9969994 IIHXLJDTVOGXFV-OAQYLSRUSA-N 438.867 4.333 5 40 IIBB O=C(CSc1nnc(COc2cccc3ccccc23)o1)Nc1ccccc1[N+](=O)[O-] 13388738 QHYZALMZKSXHID-UHFFFAOYSA-N 436.449 4.441 5 40 IIBB O=C(c1ccc(N[C@@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1 32735911 PWDKHMBBDWHUOF-QHCPKHFHSA-N 431.492 4.463 5 40 IIBB CC(=O)NCc1ccc(C(=O)O[C@@H](c2ccc(Br)cc2)C(C)(C)[N+](=O)[O-])cc1 96013369 FBXSJRHNAGFCRA-SFHVURJKSA-N 449.301 4.039 5 40 IIBB CC[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 220686804 RCAPFASOSHBVPY-OAHLLOKOSA-N 446.312 4.085 5 40 IIBB CCCc1nc(S/C(=C\c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(=O)O)n[nH]1 408632289 PSDFAVIXVIOUDH-YBEGLDIGSA-N 430.442 4.152 5 40 IIBB CCc1c(-c2cccc(OC)c2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1cccc(OC)c1 2733427 JHKYSTHCXORJNC-UHFFFAOYSA-N 433.468 4.407 5 40 IIBB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 6878376 JWEDINWKXNVAPZ-UHFFFAOYSA-N 446.920 4.203 5 40 IIBB Cc1ccc(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 8684541 AOXFJUDKRKQLNR-JOCHJYFZSA-N 437.402 4.365 5 40 IIBB Cc1cccc(OCCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 9130822 XHARIFVGHIGYOH-UHFFFAOYSA-N 437.418 4.040 5 40 IIBB Cc1occc1-c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)n1C 10218724 PNHDSYBUJHGRFN-UHFFFAOYSA-N 441.391 4.041 5 40 IIBB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C)OCO3 13503600 BSJXSEXQEHJSKM-UHFFFAOYSA-N 425.466 4.473 5 40 IIBB CCc1nc(NCCNC(=O)c2ccc([N+](=O)[O-])cc2)c2c3c(sc2n1)C[C@@H](C)CC3 13510224 PDVMISSRQPYNQL-ZDUSSCGKSA-N 439.541 4.129 5 40 IIBB Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C[C@@H]1COc2ccccc2O1 3452440 ZXRGJUYPHZRKOF-QGZVFWFLSA-N 440.427 4.254 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 6232835 VQEXFTFKOMACFK-ZQFKLAOWSA-N 440.455 4.174 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)c1ccc(Br)cc1 409223092 GMRYIPQWWOKAIV-CXUHLZMHSA-N 447.266 4.277 5 40 IIBB C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1ON(c1ccccc1)[C@@H]2c1ccccc1 1138968 UOSGPBIVRHWILZ-DPLHUUCSSA-N 429.432 4.036 5 40 IIBB COc1c2c(cc3c1[C@H](c1c[nH]c4ccc(Br)cc14)[N+](C)(C)CC3)OCO2 1280255 NIDMHAHZQCAPSS-IBGZPJMESA-N 430.322 4.390 5 40 IIBB biogenic CCCCOC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1cc(OC)c(OC)cc12 2304256 QUUDSOQLPYBPOE-UHFFFAOYSA-N 446.463 4.264 5 40 IIBB CC1CCN(c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2[N+](=O)[O-])CC1 12680616 MWKMSBCNBUMIRV-UHFFFAOYSA-N 442.541 4.123 5 40 IIBB COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1-c1ccc(CO)o1 20143001 XFAVYRCKWKTSGW-UHFFFAOYSA-N 437.452 4.208 5 40 IIBB O=[N+]([O-])c1nn(-c2cccc(Cl)c2)[n+]([O-])c1Nc1ccc(Cl)c(C(F)(F)F)c1 20177052 URPAMAVQVPGDKD-UHFFFAOYSA-N 434.161 4.483 5 40 IIBB Cc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)cc1 408737038 LDOFJDUCHGOQIQ-JOCHJYFZSA-N 433.464 4.379 5 40 IIBB Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)no1 9159818 FFFRFYPKCIYMLL-SFHVURJKSA-N 437.795 4.401 5 40 IIBB O=C(CNC(=O)c1ccco1)OCc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 24522295 YRSLAKVGZIRMSW-UHFFFAOYSA-N 430.800 4.107 5 40 IIBB CCCCc1ccc2nc(NC(=S)NC(=O)COc3ccccc3[N+](=O)[O-])sc2c1 32118898 REHIQMCKLUTKTE-UHFFFAOYSA-N 444.538 4.439 5 40 IIBB O=C1S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1c1cccc(Cl)c1 409202145 PIRPRVMZGSWCHW-WQRHYEAKSA-N 445.884 4.326 5 40 IIBB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 409210239 JFKOJECYNQEJBN-RQZCQDPDSA-N 430.438 4.090 5 40 IIBB O=C(OCCCCCCCOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 4991619 CTJKMUPILPJSJO-UHFFFAOYSA-N 430.413 4.467 5 40 IIBB CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1 8856941 LEEWAGAMSISGKO-QMWXAGRJSA-N 435.480 4.394 5 40 IIBB COc1cccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(C)C)c1 11614646 YJDYGACEJSONKO-HSZRJFAPSA-N 442.515 4.452 5 40 IIBB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 15192803 ZGKXHLFDFBNVME-UHFFFAOYSA-N 428.901 4.334 5 40 IIBB CC(=O)Nc1ccc(S(=O)(=O)/C(=C\c2ccc(Cl)o2)c2ccc([N+](=O)[O-])o2)cc1 31759554 RREFPPNVXQNLRW-YBEGLDIGSA-N 436.829 4.365 5 40 IIBB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224226940 VVSMEXQFOJIQLO-NRFANRHFSA-N 443.569 4.080 5 40 IIBB COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)sc2c1 3260885 ZILJMSWYFDVYDJ-UHFFFAOYSA-N 438.820 4.406 5 40 IIBB COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccccc3[N+](=O)[O-])n2)c1 12442106 OOTFWLDTJXDYOL-UHFFFAOYSA-N 435.465 4.473 5 40 IIBB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccccc2[N+](=O)[O-])cc1 12562271 URGPLHXLVVRRCQ-JOCHJYFZSA-N 431.448 4.360 5 40 IIBB O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)N1CCN(Cc2ccccc2)CC1 12780676 BOLXCNPBPNDGQI-UHFFFAOYSA-N 425.872 4.466 5 40 IIBB O=C(Cn1sc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F 15021952 SBKIFLGVPSWQAS-UHFFFAOYSA-N 431.779 4.282 5 40 IIBB COc1cc(CN(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])C2CC2)ccc1OC(F)F 15036732 OTIMYGJZDYKVFD-UHFFFAOYSA-N 435.427 4.116 5 40 IIBB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 25396295 VARVFIRCZBBUKV-UHFFFAOYSA-N 435.358 4.209 5 40 IIBB Cc1s/c(=N\C(=O)c2ccccc2[N+](=O)[O-])n(C)c1-c1ccc(Br)cc1 409201150 VXUBPTRUHBLBKD-ZZEZOPTASA-N 432.299 4.474 5 40 IIBB O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(Br)o1 3008080 XUZMCSYRBWGQDB-UHFFFAOYSA-N 435.259 4.135 5 40 IIBB Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 6142080 MKQOBFYCDSTXQX-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB C[C@H](OC(=O)Cn1c2ccccc2c(=O)c2ccccc21)C(=O)Nc1ccc(F)cc1F 10723325 RKGZHSMBLGMQAD-AWEZNQCLSA-N 436.414 4.003 5 40 IIBB Cc1ccc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(Br)c1 13149808 ICONOYTUWNBNBY-UHFFFAOYSA-N 448.302 4.198 5 40 IIBB CC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 13424597 WXTKMHBKJLSLOI-UHFFFAOYSA-N 434.404 4.385 5 40 IIBB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225006252 OAZSHOUYBUBQKE-JOCHJYFZSA-N 437.540 4.394 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(I)cc([N+](=O)[O-])c1 4015649 ZRDTZYBSKZBCOS-UHFFFAOYSA-N 447.572 4.013 5 40 IIBB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1 8927819 SHVUIIZCVKNFPE-VWLOTQADSA-N 430.460 4.219 5 40 IIBB CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2[N+](=O)[O-])cc1 9357315 PRAVMSFPXRPZKR-NDBXHCKUSA-N 440.503 4.137 5 40 IIBB Cc1cc(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nc2ccccc12 9580530 PCVJHGHTTHEHTL-UHFFFAOYSA-N 445.884 4.379 5 40 IIBB O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1Cc1ccccn1 40398712 BTUYNOWIEMSIPB-UHFFFAOYSA-N 449.297 4.451 5 40 IIBB CCc1nc(S/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)O)n[nH]1 408630538 BGMBBFHWKXXYDI-BOPFTXTBSA-N 426.454 4.072 5 40 IIBB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc([N+](=O)[O-])ccc2O)C(=O)O)o1 408635251 ZNNSTJZKFBTCJJ-CHHVJCJISA-N 449.828 4.230 5 40 IIBB O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1 8817631 XMBMKGFIGNUDPN-UHFFFAOYSA-N 431.448 4.205 5 40 IIBB COc1ccc(CCCc2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1C 9327567 PVELPJJNOOLZPW-UHFFFAOYSA-N 440.525 4.191 5 40 IIBB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)c1ccc([N+](=O)[O-])c(O)c1 23732633 MKHWTYWQECPCFA-UHFFFAOYSA-N 428.876 4.088 5 40 IIBB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(Cl)cc1 102759319 ZVQDMUNZKRPRMG-PCCBWWKXSA-N 449.850 4.299 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717182 RANZLLSCAHXXKD-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB CC[C@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)c(C)c1 222368122 CYSJLXXHVIHFDV-NRFANRHFSA-N 447.557 4.025 5 40 IIBB CCCc1nc(S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)O)n[nH]1 408631823 LXXPDMOSUIHHBN-PDGQHHTCSA-N 440.481 4.462 5 40 IIBB COc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)OCc2ccccc2)cc1 408738210 QOAXAKFBFNWQFV-JOCHJYFZSA-N 449.463 4.080 5 40 IIBB O=C(Nc1ncc([N+](=O)[O-])s1)c1nc(SCc2ccc(F)cc2)ncc1Cl 8868333 KTEZUQBVDRCRLT-UHFFFAOYSA-N 425.854 4.178 5 40 IIBB CCOc1cc(-c2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)o2)cc(OCC)c1OCC 9274744 MXFIVASDLCSROW-UHFFFAOYSA-N 442.428 4.093 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc(Nc3ncnc4sccc34)cc2)cc1[N+](=O)[O-] 9492636 CKAZVZWKGYNMST-UHFFFAOYSA-N 441.494 4.452 5 40 IIBB COc1cc(-c2nc3cc(NC(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc(OC)c1OC 10120223 YNYLRSVVLHWSKJ-UHFFFAOYSA-N 439.380 4.274 5 40 IIBB CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])cc1 12653943 OMDJPQZQFILROQ-UHFFFAOYSA-N 430.848 4.114 5 40 IIBB C[C@@H](Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 13423961 AYQWRUGCVXSKFF-GFCCVEGCSA-N 446.920 4.108 5 40 IIBB CC(=O)Nc1cccc(NC(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c1 24375744 FEYVGGPDYWYXKX-UHFFFAOYSA-N 446.463 4.103 5 40 IIBB O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nc(-c2ccccc2)cs1 59212635 NCRIZJSTZUVMLS-UHFFFAOYSA-N 439.478 4.499 5 40 IIBB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 59483308 UIGXPSFXAZGPGS-UHFFFAOYSA-N 437.308 4.474 5 40 IIBB O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1Br 215049366 GGICOUNCCZFGEM-OVCLIPMQSA-N 435.255 4.299 5 40 IIBB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223153531 DDZKENNCGDUTEI-LJQANCHMSA-N 449.960 4.035 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1c(-c2ccccc2Cl)noc1C 3276192 IRAFCENFBAPHQR-UHFFFAOYSA-N 445.815 4.016 5 40 IIBB COc1cc2c(c(OC)c1[N+](=O)[O-])C=C[C@]1(O2)N(C)c2ccc([N+](=O)[O-])cc2C1(C)C 8926021 NJDDGUXRBZSIHN-OAQYLSRUSA-N 427.413 4.050 5 40 IIBB COc1cc(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)cc1[N+](=O)[O-] 9492843 BZLSGIMGGHATKE-UHFFFAOYSA-N 434.448 4.226 5 40 IIBB O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(Br)cc2Cl)ccc1Cl 13097347 XFKILWDJRRCXED-UHFFFAOYSA-N 426.075 4.465 5 40 IIBB C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1 25184121 XIVFMGORWVMAAP-ZDUSSCGKSA-N 425.963 4.135 5 40 IIBB Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c([N+](=O)[O-])n1 9510069 GFQYKFQVFAOZOW-QGZVFWFLSA-N 440.843 4.301 5 40 IIBB O=[N+]([O-])c1cccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)c1 13372221 HHBIRYXKZKYBJE-NRFANRHFSA-N 426.519 4.283 5 40 IIBB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc([N+](=O)[O-])s1 15437199 VZJNRRAHXVDTBI-UHFFFAOYSA-N 437.886 4.363 5 40 IIBB Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(N)c([N+](=O)[O-])c3)s2)cc1 95458202 HJFJXZLWDZNYJI-ZSOIEALJSA-N 429.889 4.004 5 40 IIBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223273053 XSSIAYRLDGEJQG-HXUWFJFHSA-N 425.529 4.168 5 40 IIBB CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408567545 GUPDLZRVJKNKBR-HXUWFJFHSA-N 428.514 4.483 5 40 IIBB O=C(NCc1nnc(SCc2cccc([N+](=O)[O-])c2)o1)c1cccc(C(F)(F)F)c1 9518616 TZIJAVHOTDDHCS-UHFFFAOYSA-N 438.387 4.219 5 40 IIBB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 32962613 UPILCIWIVKEUBF-UHFFFAOYSA-N 429.427 4.212 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1 59132864 IAXFFKAICYDWKY-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1 408839848 WTKHUYZGLDMPPN-XSFVSMFZSA-N 444.399 4.167 5 40 IIBB Cc1c(NC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(-c2ccccc2)n1C 793741 VKEMTZFUIPAFFQ-UHFFFAOYSA-N 444.447 4.437 5 40 IIBB COc1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1[N+](=O)[O-] 3377916 DZMPDXYJUOANIX-UHFFFAOYSA-N 432.738 4.071 5 40 IIBB CCCCCN(CCCCC)C[C@H](C)NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 26771331 WNPHMVHAEXJFGS-SFHVURJKSA-N 433.553 4.233 5 40 IIBB CCCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1 14641471 QAZNRDVMYVIZQT-UHFFFAOYSA-N 438.303 4.273 5 40 IIBB C[C@H]1CCCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1-c1ccccc1 16044608 QZQDZJKJPWQGDF-KBXCAEBGSA-N 438.513 4.030 5 40 IIBB CN(C)c1cccc(C(=O)N(Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C2CCCC2)c1 14576604 RYKXNZYGSVRDEN-UHFFFAOYSA-N 435.484 4.296 5 40 IIBB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 408570073 YLNGUZXDQOHAAI-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)C[C@@H](C)CC5)cc1 2449691 CXRYFRZITJLXHV-LBPRGKRZSA-N 436.566 4.412 5 40 IIBB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1 9715837 NBCXZKCDCLBVKZ-NTCAYCPXSA-N 437.477 4.072 5 40 IIBB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 14117539 UCMNNGYBMZXPMB-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB CC(C)(C)NC(=O)c1ccc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 24749577 RUWNVRIMKUYGPG-UHFFFAOYSA-N 427.504 4.322 5 40 IIBB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl 32127739 DZCJQZLIPLTFQW-UHFFFAOYSA-N 428.861 4.284 5 40 IIBB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 58219016 HCVHMSWUGBZOTP-HSZRJFAPSA-N 434.471 4.236 5 40 IIBB Cc1cc(C)n2c(Br)c(CSc3nc4cc([N+](=O)[O-])ccc4o3)nc2n1 2483677 WLGRRKPPBAUEOM-UHFFFAOYSA-N 434.275 4.450 5 40 IIBB COc1ccc([C@@]2(C)NC(=O)N(Cc3nc4ccccc4c4ccccc34)C2=O)cc1OC 9118672 PWZKIWYNZYFQLX-AREMUKBSSA-N 441.487 4.372 5 40 IIBB CCOc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9284237 XPEJQOZVUYWYTD-NSHDSACASA-N 426.347 4.196 5 40 IIBB COc1cc(CSc2nnnn2-c2c(C)cccc2C)c([N+](=O)[O-])cc1OC(F)F 11003421 DMXDZNXVOWUWGE-UHFFFAOYSA-N 437.428 4.090 5 40 IIBB COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])s3)nc12 12345202 YAGCMVLZBOOUSG-UHFFFAOYSA-N 440.934 4.136 5 40 IIBB CSCC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)c1cc(C)sc1C 40080860 URCDOXDJPDWNEX-SCLBCKFNSA-N 435.571 4.002 5 40 IIBB COC[C@@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1Cl 225565493 CRGOKRHGDMAHQA-OAHLLOKOSA-N 448.903 4.349 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1 2412629 RUGOVJLJUHEBDF-UHFFFAOYSA-N 427.508 4.327 5 40 IIBB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9086783 SYUNDFMSWRSSON-UHFFFAOYSA-N 433.464 4.263 5 40 IIBB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1 10352982 SHULDHFNHCWGQP-HXUWFJFHSA-N 449.492 4.240 5 40 IIBB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 14913170 HEFRANZKCVQJQK-UXBLZVDNSA-N 436.295 4.080 5 40 IIBB Cc1ccc(S(=O)(=O)N2C[C@H]3c4ccccc4CCN3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 20506843 VQDZVXOIRSUUGD-ZEQRLZLVSA-N 449.532 4.206 5 40 IIBB Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)cnc32)c1 2252849 PURRNVFZEGQYEK-KRWDZBQOSA-N 425.492 4.079 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 2478541 NDZOPIAFILCWNA-BWWMBTDCSA-N 426.428 4.000 5 40 IIBB COc1ccc(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] 12628964 ZSPIWIGEZHMBCR-IBGZPJMESA-N 430.464 4.204 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1c(C)cccc1C(C)C)S(C)(=O)=O 220389744 PKPROBORNMOOCH-INIZCTEOSA-N 433.530 4.128 5 40 IIBB CC[C@H](C(=O)Nc1c(C)cccc1C(C)C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222523763 UGOOLPFPUBHSJZ-LJQANCHMSA-N 433.530 4.210 5 40 IIBB Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c2)c1 9062382 JMEBSFVAIHLVQF-UHFFFAOYSA-N 443.419 4.458 5 40 IIBB O=C(CNC(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)Nc1ccc(F)c(F)c1F 12565178 YFCRLGHTCWYKFY-UHFFFAOYSA-N 444.369 4.124 5 40 IIBB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCOc2cccc(Cl)c2)CC1 13039977 VVRZTXHFDNGPHC-UHFFFAOYSA-N 429.826 4.468 5 40 IIBB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 20611891 BRARYQOMCWWJTN-UHFFFAOYSA-N 440.283 4.064 5 40 IIBB Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)c(-n2nc3ccccc3n2)c1 2067705 RWNSISXTKXKNLX-UHFFFAOYSA-N 433.380 4.073 5 40 IIBB Cc1nc2c(c(=O)n1C[C@@H]1CCCO1)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2251326 LYIJPCJHSCCJFS-KRWDZBQOSA-N 445.910 4.424 5 40 IIBB O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 59503324 IAQOCUIOGPLLCD-ZRDDSIGQSA-N 430.847 4.125 5 40 IIBB Cc1ccc(C)c(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)cnc32)c1 2252848 PURRNVFZEGQYEK-QGZVFWFLSA-N 425.492 4.079 5 40 IIBB O=C(CSc1nc(CC2CCCC2)n[nH]1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 11499453 LICGAYBPUXGBKS-UHFFFAOYSA-N 429.424 4.195 5 40 IIBB Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c([N+](=O)[O-])c1 34895646 HLQZJYKEEFDBQC-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB Cc1ccc(C)c(N(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)c1 408702881 JMIIJLVOVSLMSU-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB Cc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c(C)c1 854464 FRYOHLRXSQAFBU-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB CC[C@@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2251243 WTKXJPKQLUDZQV-CQSZACIVSA-N 441.491 4.351 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c34)C2=O)cc1 95470786 ABEATHSMYWEUAV-UHFFFAOYSA-N 441.193 4.009 5 40 IIBB COc1ccc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1[N+](=O)[O-] 409181137 XNZAROZLQQSKAN-UHFFFAOYSA-N 449.415 4.171 5 40 IIBB CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC(C)=O 824615 JYIFQIIHKDJGTQ-PXNMLYILSA-N 444.827 4.225 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(CCCOC(C)C)C3=O 9192514 BHAMKQBWJPRPDS-OAQYLSRUSA-N 436.464 4.370 5 40 IIBB O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1cc(Cl)cc2c1OCOC2 9491994 AMTCRANUTAXZKK-UHFFFAOYSA-N 446.765 4.289 5 40 IIBB COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C\c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 33984302 XTFPDGZNWTZCMF-JXOZOUPFSA-N 448.475 4.259 5 40 IIBB Cc1cc(C)c(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c(C)c1 222375309 LROVLFWZNZPZPD-UHFFFAOYSA-N 433.530 4.013 5 40 IIBB CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N1CCc2ccccc21 408604458 JJSLBIQKUGTGFH-PKNBQFBNSA-N 449.463 4.428 5 40 IIBB CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 3663311 GTAWFJXAPVFRQO-KRWDZBQOSA-N 428.470 4.094 5 40 IIBB Cn1cnnc1Sc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 8684961 WFYCSJJDYKEAGN-UHFFFAOYSA-N 441.557 4.211 5 40 IIBB Cc1nn(-c2ccccc2)c2nc(-c3cccc([N+](=O)[O-])c3)n3c4ccccc4nc3c2c1=O 9002155 ZZHSJCHIQJTTFU-UHFFFAOYSA-N 448.442 4.465 5 40 IIBB CCOc1ncccc1C(=O)O[C@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 9441775 JMCJNCJKTQKOIR-FQEVSTJZSA-N 435.436 4.234 5 40 IIBB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 22907055 ZODINQBXVMKGCS-FQEVSTJZSA-N 425.872 4.371 5 40 IIBB O=C(Cn1cnc([N+](=O)[O-])c1)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 26123044 QZJBSOFMDHWHPC-UHFFFAOYSA-N 437.456 4.287 5 40 IIBB Cc1c(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cccc1[N+](=O)[O-] 220253069 NEGDJPUHEWHSPM-NSHDSACASA-N 446.312 4.003 5 40 IIBB CCOc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2cc(OC)ccc2OC)cc1 408571807 POWAJKLMTYKBNW-FQEVSTJZSA-N 444.513 4.102 5 40 IIBB Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 408685429 PLDCUTUTTSSOBV-QFIPXVFZSA-N 437.473 4.201 5 40 IIBB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1 409177940 HKOKREKKBUVWRS-UHFFFAOYSA-N 435.388 4.352 5 40 IIBB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc(C)nc2[N+](=O)[O-])cc1 9119619 RXTGLDWVAYMWEP-OAQYLSRUSA-N 446.463 4.064 5 40 IIBB O=C1c2ccccc2N[C@@H](/C=C/c2ccccc2[N+](=O)[O-])N1c1ccc2c(c1)OCCO2 24098212 RQOSEXMETNABED-JYLQPTBZSA-N 429.432 4.478 5 40 IIBB Cc1cc(C)n(CCN(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccccc3s2)n1 35597605 KCUGLLIBYRXJOX-UHFFFAOYSA-N 427.511 4.426 5 40 IIBB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 13841896 URIYHBIKRUYMJS-UHFFFAOYSA-N 447.904 4.169 5 40 IIBB CCC(=O)NC(=S)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 17098213 JDKIZXRLJPBILV-ONNFQVAWSA-N 432.889 4.123 5 40 IIBB CN(C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1 35586511 NQGYIIFWRFYBNI-XFXZXTDPSA-N 428.489 4.342 5 40 IIBB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)S(C)(=O)=O 10434431 JMNIPIASJGJYNP-LLVKDONJSA-N 446.312 4.003 5 40 IIBB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cc1 15410357 BUXHXDHJNYFADZ-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 20523394 JSCPEYRRQBJXTE-UHFFFAOYSA-N 428.495 4.205 5 40 IIBB C[C@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101529812 YUUYQEFCXFQQEO-LBRJOISOSA-N 447.333 4.157 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)c1cccc([N+](=O)[O-])c1 222685640 JRKFTOLWODIIRU-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408718465 YYTFDNOCVVCRHI-UHFFFAOYSA-N 431.364 4.472 5 40 IIBB CSc1nc2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2s1 9127363 URXVFNKIZIPSGV-UHFFFAOYSA-N 430.511 4.015 5 40 IIBB O=C(CNc1cc([N+](=O)[O-])ccc1Nc1ccccc1)Nc1ccc(N2CCOCC2)cc1 9339494 FKFRJVFROMXIKH-UHFFFAOYSA-N 447.495 4.226 5 40 IIBB C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 12137651 QJGDQYUNZRFGJV-SJORKVTESA-N 433.464 4.492 5 40 IIBB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 18132351 VAECTUPZSWHNPJ-UHFFFAOYSA-N 433.512 4.270 5 40 IIBB Cc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@H]3C)ccc2F)cc1[N+](=O)[O-] 32931689 RRNWDJSHZYDHLZ-OAHLLOKOSA-N 428.464 4.108 5 40 IIBB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 223611601 WGJFBZNIRCAAPP-NRFANRHFSA-N 425.529 4.169 5 40 IIBB COc1ccc(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c(OC)c1 9468275 FAXVSUIIRCIYJG-UHFFFAOYSA-N 429.454 4.156 5 40 IIBB CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)Sc2c1nc(C1CCCCC1)n2C(C)=O 16777990 CMLBQCFNHQKEJZ-UHFFFAOYSA-N 427.486 4.320 5 40 IIBB O=C(O)[C@@H]1CS[C@H](c2cc([N+](=O)[O-])ccc2OCc2c(Cl)cccc2Cl)N1 12428389 AKOMSGJNEOMXLN-GOEBONIOSA-N 429.281 4.269 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(Cl)c([N+](=O)[O-])c1 20611555 DDCGKWMWUOQRQS-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB CCOc1cc(CNc2ccc([N+](=O)[O-])cc2)cc(I)c1OC 408604652 DPDSKXVQZAIDDZ-UHFFFAOYSA-N 428.226 4.219 5 40 IIBB O=C1CN(C(=O)CSc2nc3ccccc3c3nc4ccccc4n23)c2ccccc2N1 8760679 QNXWXSVBRQAAIY-UHFFFAOYSA-N 439.500 4.113 5 40 IIBB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 16399973 JDXXISMZICOFRR-UHFFFAOYSA-N 445.840 4.333 5 40 IIBB COc1cc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc([N+](=O)[O-])c1O 33749956 IVJCUSFGRQYWOD-YBFXNURJSA-N 430.416 4.345 5 40 IIBB CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(I)c3)oc12 73641704 BXGLAIMDZQQGGZ-UHFFFAOYSA-N 438.177 4.184 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)CC1=O 408679437 FCKXZMNRDKSULA-AWEZNQCLSA-N 445.431 4.494 5 40 IIBB COc1ccc(C(=O)OCC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1OC 971809 FTJPYYMGNJJPRU-UHFFFAOYSA-N 437.404 4.444 5 40 IIBB C[C@@H](OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 8383613 MSIVOPKUKOCDCT-OXQOHEQNSA-N 444.484 4.137 5 40 IIBB O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCN(c2nccs2)CC1 26722034 WMSVFXMLFVGQFI-UHFFFAOYSA-N 444.513 4.304 5 40 IIBB O=C1[C@H]2[C@H](C(=O)N1c1ccccc1Cl)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 28628565 UHAXNTKXHILPLR-YQORSWRPSA-N 430.847 4.125 5 40 IIBB CC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220703499 NUZXBNKKLRHINF-INIZCTEOSA-N 446.312 4.085 5 40 IIBB O=C(OCc1ccccc1[N+](=O)[O-])c1cccc(C(=O)OCc2ccccc2[N+](=O)[O-])c1 409181909 GOLIBOVPXLPOIN-UHFFFAOYSA-N 436.376 4.217 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(Nc2ccccc2)s1 2644441 QFMWEWMJCKDMSF-LLVKDONJSA-N 431.499 4.318 5 40 IIBB Cc1cc(=O)oc2c(C)c(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3[N+](=O)[O-])ccc12 8825609 DLRXCVVYDDFXGG-UHFFFAOYSA-N 443.355 4.404 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC 17096748 JZUIBBWOAIAGAG-UHFFFAOYSA-N 430.269 4.046 5 40 IIBB O=C(NCCSCc1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408906542 GYVIWLPETXPBTC-UHFFFAOYSA-N 430.269 4.473 5 40 IIBB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1 409177818 HTBSXPLTKSDIRS-YVLHZVERSA-N 445.884 4.486 5 40 IIBB COCCn1c(-c2ccc(C(C)(C)C)cc2)nc2oc3cc(OC)ccc3c(=O)c2c1=O 2365324 BNPALIJGLMZNOA-UHFFFAOYSA-N 434.492 4.122 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 9234023 ZVQDMUNZKRPRMG-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CCc1ccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)cc1 10272671 JDHMMQDUSYBJCQ-UHFFFAOYSA-N 437.477 4.493 5 40 IIBB Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1C 12993633 WIUYLAUTOOQEJJ-OAHLLOKOSA-N 431.539 4.390 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1cccc(Cl)c1)S(C)(=O)=O 13712859 QWAYIRMCKGMZAF-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB CN(c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1)S(=O)(=O)c1ccc(Cl)cc1 224271217 FVOKQYYWVZAKGB-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3n2)cc1C 2062631 OYQRJYJBSJYEON-UHFFFAOYSA-N 432.396 4.106 5 40 IIBB Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 3545852 BWIWBMVUEVJNMV-UHFFFAOYSA-N 448.888 4.115 5 40 IIBB Cc1ccc(-c2cnc(CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1C 12563147 AYUZTPUESFFJDB-UHFFFAOYSA-N 434.496 4.148 5 40 IIBB Cc1cc(C)c2c(n1)sc1c2ncn2nc(Cn3nc(C)c(Br)c3C)nc12 13961056 IDLJJIOETMQCAH-UHFFFAOYSA-N 442.346 4.128 5 40 IIBB O=C1CCS[C@@H]2CCCC[C@@]2(C(=O)NC2CCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 36646016 WFEZAMUBDXAJDP-NFBKMPQASA-N 445.585 4.191 5 40 IIBB CCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2301790 IYAUBKXOVJLFPT-UHFFFAOYSA-N 441.491 4.262 5 40 IIBB Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)nc21 2323736 IKRWTKNNPOJCHN-UHFFFAOYSA-N 430.464 4.329 5 40 IIBB COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)cc1OC 2342432 BDGQFYHOSHDXJF-UHFFFAOYSA-N 449.470 4.290 5 40 IIBB Cc1cc([N+](=O)[O-])nn1[C@@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2732705 CGQGXTYRZORXPW-LBPRGKRZSA-N 444.908 4.202 5 40 IIBB O=[N+]([O-])c1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2cccnc2c1O 5226373 ATLPVCYZQPPHOH-UHFFFAOYSA-N 432.402 4.190 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1cccnc1)c1ccccc1 9540652 IVCQCROZOJEZKO-LJQANCHMSA-N 441.285 4.222 5 40 IIBB Cc1cccc(CN2C(=O)S/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)C2=O)c1 106707378 LRCIRPNDJJFVHK-WQRHYEAKSA-N 430.507 4.224 5 40 IIBB CC[C@H](NC(=O)[C@@H](CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1 222543055 TXJBAZCQMVBRAB-VQTJNVASSA-N 447.557 4.024 5 40 IIBB COc1ccc(CSc2nnc3n4ncnc4c4c5c(sc4n23)CC[C@H](C)C5)cc1 2398848 XHCUUZCAPNCJMQ-LBPRGKRZSA-N 436.566 4.412 5 40 IIBB CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 2406345 MLYANHCDTZJFPO-UHFFFAOYSA-N 427.464 4.058 5 40 IIBB O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N(Cc1ccc(F)cc1)C1CCCCC1 28005828 BZNBYULHMASBIX-UHFFFAOYSA-N 427.432 4.003 5 40 IIBB Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1cccc([N+](=O)[O-])c1 409129972 HVYZSCDDBGUJLF-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB CC(=O)Nc1ccc(S(=O)(=O)/C(=C/c2ccc(Cl)o2)c2ccc([N+](=O)[O-])o2)cc1 1565719 RREFPPNVXQNLRW-MHWRWJLKSA-N 436.829 4.365 5 40 IIBB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 9189692 RQMSSDSYABZUCP-UHFFFAOYSA-N 431.905 4.181 5 40 IIBB COC(=O)c1ccc(C[N+]2(C[C@H](O)COCc3ccc(Cl)cc3)CCCCC2)cc1 12488459 GYDYTSXJLRRQGO-QHCPKHFHSA-N 432.968 4.205 5 40 IIBB COC(=O)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc([N+](=O)[O-])c1 12972317 UFCHUIKKLBTYKL-UHFFFAOYSA-N 425.466 4.011 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 13845216 QHBXMNOTOVPRHP-NSHDSACASA-N 446.312 4.003 5 40 IIBB CCOc1ccc(NC(=O)COC(=O)CCOc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 15912606 VBTJYEVADWNGHW-UHFFFAOYSA-N 444.484 4.242 5 40 IIBB COc1ccc(-n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc2-c2ccccn2)cc1 16789531 GTWWCADNCSUMNV-UHFFFAOYSA-N 447.476 4.221 5 40 IIBB O=[N+]([O-])c1cc2c(c(CSc3nnc(COc4ccccc4Cl)o3)c1)OCOC2 3364606 VFUDFJQLTYKZMU-UHFFFAOYSA-N 435.845 4.369 5 40 IIBB COc1cc(OC)cc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1 9191352 REHBGRBRDWEOTB-UHFFFAOYSA-N 435.845 4.290 5 40 IIBB CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 33680877 MSWJYBDALAOVAT-OAHLLOKOSA-N 425.514 4.298 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(Cl)c1 102759734 LCMWRHVBRKMAMK-HKBOAZHASA-N 449.850 4.299 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 4302382 PJCAJPQOGNGLAB-AWEZNQCLSA-N 427.464 4.026 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 9861281 VLWJYZPHHORQDB-UHFFFAOYSA-N 431.923 4.157 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 20572321 FIXVGBLGVUHROG-OPJGWUQDSA-N 445.450 4.110 5 40 IIBB CC(C)(C)c1cc(C(F)(F)F)nc(SCCNC(=O)/C=C/c2ccc([N+](=O)[O-])o2)n1 2798672 AGTCHYLPHQOLNO-GQCTYLIASA-N 444.435 4.216 5 40 IIBB C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 8739353 VRCYDUOMVDJYEI-ZDUSSCGKSA-N 442.541 4.123 5 40 IIBB CCCC(=O)Oc1ccc(N(C(=O)CCC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 9030448 QNNLQPWUWOWGDR-UHFFFAOYSA-N 448.497 4.131 5 40 IIBB CCCCC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1 9062482 XOHBPAAXLOBWBZ-UHFFFAOYSA-N 425.470 4.494 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COc1c(C)cc(Br)cc1Cl 9631969 BBRZPAXWBKIOTP-UHFFFAOYSA-N 429.654 4.345 5 40 IIBB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 33618227 PMBXGBOBJATNDP-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c1 408908094 TWIOKPFHZZXSNE-VGOFMYFVSA-N 437.477 4.356 5 40 IIBB Cc1cc([N+](=O)[O-])nn1[C@H](C)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2732706 CGQGXTYRZORXPW-GFCCVEGCSA-N 444.908 4.202 5 40 IIBB COc1cc(COC(=O)COc2cc(C)ccc2Cl)c([N+](=O)[O-])cc1OC(F)F 11322160 WQKNEDCBCABGDZ-UHFFFAOYSA-N 431.775 4.289 5 40 IIBB CCOc1ccc(C(=O)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)cc1[N+](=O)[O-] 16681533 CNDMWXMIPAMRDD-UHFFFAOYSA-N 432.908 4.041 5 40 IIBB Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n(-c2ccccc2C(F)(F)F)n1 58355123 RZIZAFIJMJKBGO-UHFFFAOYSA-N 440.403 4.217 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 59418747 OCLSQCMVRCDUIH-CAZKKTPXSA-N 430.847 4.342 5 40 IIBB Cc1ccc(Oc2ncnc(Oc3ccc(C)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1[N+](=O)[O-] 100938830 JVINHZBMGAKEPJ-UHFFFAOYSA-N 427.329 4.403 5 40 IIBB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 107642628 NNHIVOWMDMCLOE-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408573474 SYULMHBRZHHKBI-FQEVSTJZSA-N 428.514 4.402 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 867601 LMIJVVWLYJOAHE-UHFFFAOYSA-N 435.465 4.475 5 40 IIBB Cc1ccc(S(=O)(=O)N2C[C@@H]3c4ccccc4CCN3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 6164206 VQDZVXOIRSUUGD-DNQXCXABSA-N 449.532 4.206 5 40 IIBB COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(Cc4ccccc4)CC3)n2)c1 9360699 DWRQRIAUTZPVCC-UHFFFAOYSA-N 434.500 4.178 5 40 IIBB Cc1ccccc1CN(C(=O)Cc1ccccc1[N+](=O)[O-])[C@@H](C)C(=O)NC1CCCCC1 224680043 YBSPCWUZAZJCJZ-IBGZPJMESA-N 437.540 4.312 5 40 IIBB CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OCC)cc1 2429242 VJVMTAOGFSWGHV-UHFFFAOYSA-N 441.491 4.179 5 40 IIBB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 2776287 VLNCBDSRYYVWNF-UHFFFAOYSA-N 427.416 4.487 5 40 IIBB aggregator O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(NC(=O)c2ccccc2)cc1 4090983 BQGXWCLOESUVAA-NTEUORMPSA-N 446.488 4.374 5 40 IIBB Cc1nn(-c2ccccc2)c2nc(-c3ccc([N+](=O)[O-])cc3)n3c4ccccc4nc3c2c1=O 9002153 GTHAZTDCTABMER-UHFFFAOYSA-N 448.442 4.465 5 40 IIBB COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc([N+](=O)[O-])cc3)nc12 12345175 JFABPMACDYMNBC-UHFFFAOYSA-N 434.905 4.075 5 40 IIBB O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2o1 12746194 DBCFDLSDUSBLDJ-UHFFFAOYSA-N 449.746 4.141 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC(c2nc3ccccc3s2)CC1 12876262 ZNEBILZCWFYHNC-UHFFFAOYSA-N 426.498 4.031 5 40 IIBB CCc1nnc2sc(-c3cccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)c3)nn12 57316882 UQISJOBAMJNDNL-UHFFFAOYSA-N 428.861 4.229 5 40 IIBB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260507403 KYRUKGDYAIDKRX-RTWAWAEBSA-N 447.557 4.043 5 40 IIBB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 10421747 IPJVVNLFXBXDIQ-UHFFFAOYSA-N 444.447 4.492 5 40 IIBB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 13424513 WYYUHUCKFFEZGC-UHFFFAOYSA-N 446.492 4.027 5 40 IIBB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 13871323 NNWOYBVDUPZRSX-CQSZACIVSA-N 441.513 4.157 5 40 IIBB Cc1sc(NC(=O)CCn2cnc([N+](=O)[O-])c2)nc1-c1ccc(Br)cc1 24765460 ZIKQLDBZDDAIDV-UHFFFAOYSA-N 436.291 4.015 5 40 IIBB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12 409178046 GAIUUFGQHJXMOR-ZKKFKWFVSA-N 428.419 4.305 5 40 IIBB COc1ccc(Cl)cc1C(=O)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2 3008082 OXXQCNFIRYBTNP-UHFFFAOYSA-N 430.873 4.442 5 40 IIBB Cc1cc(SCC(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2ccccc12 3263392 GDPQRQZZVCYOSR-AWEZNQCLSA-N 425.466 4.114 5 40 IIBB C[C@@H](Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 9119188 OBWRQPQNDWFVJV-OAHLLOKOSA-N 447.513 4.061 5 40 IIBB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2[N+](=O)[O-])NC(=S)N1 15911457 QCQFBICKXYANSK-INIZCTEOSA-N 436.415 4.045 5 40 IIBB COc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1[N+](=O)[O-] 138853086 KEBVKGJCWWWIFR-UHFFFAOYSA-N 448.431 4.204 5 40 IIBB O=C1c2cccc3c(Nc4cccc(Cl)c4)c([N+](=O)[O-])cc(c23)C(=O)N1CCCO 408756696 JASATKUTDXYRLH-UHFFFAOYSA-N 425.828 4.123 5 40 IIBB COc1ccc(CCn2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)cnc32)cc1 2253383 PBBZDKWPAKAFRS-UHFFFAOYSA-N 427.508 4.202 5 40 IIBB Nc1ccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-] 14502600 UIBZEHKOWICLPK-UHFFFAOYSA-N 427.464 4.019 5 40 IIBB CCCCc1nc(C)c(C(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)s1 48313691 WPUPOUIBGXNENZ-UHFFFAOYSA-N 439.541 4.213 5 40 IIBB CCn1c(Sc2ccc([N+](=O)[O-])cc2C=O)nnc1-c1cc(Br)ccc1O 408605506 LPGGFXWXUQHZJD-UHFFFAOYSA-N 449.286 4.305 5 40 IIBB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4[N+](=O)[O-])cc3n2)cc1 9659430 FNACHOTWALCKCG-UHFFFAOYSA-N 447.451 4.053 5 40 IIBB O=C(CSc1nnc(Cc2ccccc2)o1)c1cc([N+](=O)[O-])ccc1Br 15019003 KQLCAMKIITYTDS-UHFFFAOYSA-N 434.271 4.306 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1)c1cccc([N+](=O)[O-])c1 40155325 QTBJUUYXVFADHA-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB O=C(CCn1cc([N+](=O)[O-])cn1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 65565012 ZGAXMJIFEIDWHM-UHFFFAOYSA-N 426.285 4.174 5 40 IIBB O=C1N/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1F 409099005 RFSRORFSJJXZNR-FYJGNVAPSA-N 447.422 4.406 5 40 IIBB Cc1cc(Br)cc(Br)c1OC(=O)COc1ccc([N+](=O)[O-])cc1 673857 YGJGTJJAXGEROR-UHFFFAOYSA-N 445.063 4.413 5 40 IIBB Cc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2251325 LYIJPCJHSCCJFS-QGZVFWFLSA-N 445.910 4.424 5 40 IIBB C[C@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccncc1 8792188 VPRJVVRSQGGNKJ-INIZCTEOSA-N 448.482 4.071 5 40 IIBB biogenic CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 10253381 UIMVPIPOYLAFMN-UHFFFAOYSA-N 431.495 4.153 5 40 IIBB CS(=O)(=O)N1CCc2cc(C(=O)OCc3nc4ccccc4c4ccccc34)ccc21 21490120 AGYJDMNQBXGKKI-UHFFFAOYSA-N 432.501 4.067 5 40 IIBB O=C1S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1CC1CCCCC1 409134169 NAQRUEKMKPUBIG-UYRXBGFRSA-N 431.514 4.048 5 40 IIBB Cc1cc(Br)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1C 409194353 KJKGIWZMRIBQLC-UHFFFAOYSA-N 441.665 4.423 5 40 IIBB Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 9673315 UBUJPDXBBNPKHC-UHFFFAOYSA-N 437.287 4.070 5 40 IIBB Cc1ccccc1-n1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cccnc1 9962966 VLQIZXPDSNNRBR-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 15410539 KENZTXBNTXZFME-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc([N+](=O)[O-])cc1 15987592 NAFQJIVDUTYHST-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2ncn1Cc1ccc(Cl)cc1 2252798 XTCVXBGHXYJWAY-QGZVFWFLSA-N 445.910 4.175 5 40 IIBB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 2619689 BXFBMHFZLKTIEB-JTQLQIEISA-N 435.868 4.302 5 40 IIBB O=C1N/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1Cc1ccc(F)cc1 9846662 GMHOXHLIDVFPSG-XKZIYDEJSA-N 447.422 4.406 5 40 IIBB Cc1cc(O)c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1C 17095907 ZTSTUXWSIRUZFP-UHFFFAOYSA-N 428.514 4.034 5 40 IIBB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc([N+](=O)[O-])c2C)CC1 21578208 DWOITLSEXCFOPI-UHFFFAOYSA-N 444.919 4.258 5 40 IIBB COCCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C[C@H]1C(C)C 30883352 PUVPNARXDYRJBU-ZJOUEHCJSA-N 428.533 4.278 5 40 IIBB biogenic,in-vitro COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C\c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 33984301 XTFPDGZNWTZCMF-HHMVEJHFSA-N 448.475 4.259 5 40 IIBB Cc1c(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cccc1[N+](=O)[O-] 408584555 RIHNWTQBRGADSF-UHFFFAOYSA-N 445.541 4.086 5 40 IIBB COc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])cc1OC 3362625 QVIPSJSCIWIQRU-SECBINFHSA-N 443.239 4.103 5 40 IIBB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1 409103912 HQIKNOHBQVUVPR-UNOMPAQXSA-N 449.444 4.320 5 40 IIBB CCC(=O)Oc1cn(-c2ccc3c(c2)OCCO3)c2nc(CC)n3c4ccccc4nc3c12 8871231 JUYLGPBJPJZJTN-UHFFFAOYSA-N 442.475 4.475 5 40 IIBB CCOc1ccc(C(=O)N(CC)CC(=O)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-] 28015814 GBYFDTBKKRHRQR-UHFFFAOYSA-N 439.390 4.113 5 40 IIBB O=C1CCS[C@@H]2CCCC[C@]2(C(=O)NC2CCCCC2)N1Cc1ccc([N+](=O)[O-])cc1 36646014 WFEZAMUBDXAJDP-OFNKIYASSA-N 445.585 4.191 5 40 IIBB O=C(NCCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1Cc1ccccc1[N+](=O)[O-] 70017242 RFXRRAMVUCBAKF-DEOSSOPVSA-N 433.483 4.020 5 40 IIBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224633019 GIGAXFGRQAIEGO-OAQYLSRUSA-N 425.529 4.025 5 40 IIBB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224201489 AJJUCDCNDKYWOD-JOCHJYFZSA-N 437.540 4.312 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 408738579 SLEQYCUCCIWZPB-OXQOHEQNSA-N 443.500 4.340 5 40 IIBB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1OC 3341037 SEADQVNRDTZPIB-SECBINFHSA-N 443.239 4.103 5 40 IIBB COc1cc(C(=O)OCCCC(=O)Nc2c(C)cc(C)cc2C)c([N+](=O)[O-])cc1OC 3352493 LJCVDUNKHILJNK-UHFFFAOYSA-N 430.457 4.113 5 40 IIBB C[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 13062644 GWBKHVQREPUWTC-JTQLQIEISA-N 433.392 4.181 5 40 IIBB CCc1nc(NCCNC(=O)c2ccc([N+](=O)[O-])cc2)c2c3c(sc2n1)C[C@H](C)CC3 13510221 PDVMISSRQPYNQL-CYBMUJFWSA-N 439.541 4.129 5 40 IIBB O=[N+]([O-])c1cc2c(c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)c1)OCOC2 14093078 WMGKZHVEDWORLL-UHFFFAOYSA-N 445.519 4.369 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2C)cc1[N+](=O)[O-] 870500 VRKFCSINBMHWKK-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB NC(=O)c1c(NC(=O)c2ccc(COc3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 2744738 JLTMHBRAMBTFEE-UHFFFAOYSA-N 441.465 4.058 5 40 IIBB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)O2)cc1 8442988 DUHXNLLJWOHXOC-BKUYFWCQSA-N 428.400 4.467 5 40 IIBB CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 8843886 CQWNNQFSEGVEOO-GOSISDBHSA-N 430.917 4.297 5 40 IIBB Cc1csc(Sc2ccc(C(=O)NCCCn3nc(C)cc3C)cc2[N+](=O)[O-])n1 9218115 MLWFXUKVZRUXML-UHFFFAOYSA-N 431.543 4.144 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 10187793 AVDGLWFYLJHZGG-UHFFFAOYSA-N 431.370 4.384 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 409411076 TZDWCJRMTWYRQJ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1 9166311 JVQQZYCZAHXHKG-UHFFFAOYSA-N 444.900 4.303 5 40 IIBB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 12607833 QDXABDMJYLHOTL-UHFFFAOYSA-N 429.782 4.356 5 40 IIBB O=C(COC(c1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 30908938 CVNNEXHHVJMHDK-UHFFFAOYSA-N 431.492 4.050 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)ccc1OC 2399993 ZWAYJCWINDNQFY-UHFFFAOYSA-N 443.507 4.027 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c(C)c1 9246310 WOOZMUQLPGJANC-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccccc1Nc1nc(N2CCC(Cc3ccccc3)CC2)nc(N)c1[N+](=O)[O-] 9313265 PQAPRLFDWIFPGA-UHFFFAOYSA-N 434.500 4.178 5 40 IIBB Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccc([N+](=O)[O-])c1 409148874 TTWPBKBWGDIAFY-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB Cc1ccccc1N1C(=O)/C(=C\c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)o2)N=C1S 8782578 PPRHCTHSBFXBLA-OVCLIPMQSA-N 443.872 4.068 5 40 IIBB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 8965742 APBCLAQNTRXMDC-UHFFFAOYSA-N 430.848 4.359 5 40 IIBB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1 16637121 ZGPDQCUCPNMNFA-UHFFFAOYSA-N 434.905 4.422 5 40 IIBB CCOP(=O)(OCC)c1nc(-c2ccc([N+](=O)[O-])cc2)oc1NCc1cccnc1 16752530 SDEZUWLRQNDLOF-UHFFFAOYSA-N 432.373 4.148 5 40 IIBB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 19637949 WURNAFWOAYVGGR-UHFFFAOYSA-N 443.463 4.227 5 40 IIBB Cc1ccc(-c2noc(CN(CC(C)C)C(=O)COc3ccc([N+](=O)[O-])c(C)c3)n2)cc1 22257304 FCOFAOCKNIWYJQ-UHFFFAOYSA-N 438.484 4.325 5 40 IIBB N=c1c(-c2nc3ccccc3s2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 100707402 PBYVGURCKSPNTI-UHFFFAOYSA-N 425.473 4.047 5 40 IIBB CCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 6077853 MKMXNDYKPLUMDU-CYBMUJFWSA-N 441.768 4.274 5 40 IIBB COc1cc(OC)c(C2=CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)c(OC)c1 11918557 KFHHSJULBNUUGG-UHFFFAOYSA-N 432.860 4.204 5 40 IIBB CCc1c(-c2ccc(OC)cc2)nn(Cn2ccc([N+](=O)[O-])n2)c1-c1ccc(OC)cc1 17098392 OGDNQTZUIKKUFO-UHFFFAOYSA-N 433.468 4.407 5 40 IIBB Cc1cc(OCC(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)ccc1[N+](=O)[O-] 22257359 YTKDSSQLQODSNG-UHFFFAOYSA-N 444.875 4.423 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1Cl 59503347 SREIKTSNCSLKBG-YCIYHOANSA-N 444.874 4.433 5 40 IIBB CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)CCC4)cc1 2687597 IGMNPCLVHOTANO-UHFFFAOYSA-N 447.516 4.222 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(CCCc2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 8922427 RWGRXYWDBFQQMU-VWLOTQADSA-N 430.460 4.035 5 40 IIBB Cc1c(Cl)cccc1NC(=O)CN(Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C(C)C 9245033 IWNXPHUPNLKOBO-UHFFFAOYSA-N 443.891 4.456 5 40 IIBB CCOc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccc(OC)c(OC)c2)cc1 408572617 RMNIVTZGZLKMFH-HXUWFJFHSA-N 444.513 4.102 5 40 IIBB O=[N+]([O-])c1ccc(Oc2c(Br)cc(Br)cc2CO)c([N+](=O)[O-])c1 409121236 TXNAOERPPPEFPX-UHFFFAOYSA-N 448.023 4.313 5 40 IIBB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 409242515 OCLYSRXRRQXABV-UNOMPAQXSA-N 449.444 4.320 5 40 IIBB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C[C@@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 13137241 FNXCQDPRDGOYML-NTKDMRAZSA-N 447.491 4.355 5 40 IIBB COc1ccc(-c2noc(-c3sc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc3C)n2)cc1 31812508 FOXOIEGTWHMGEY-UHFFFAOYSA-N 437.437 4.338 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 20061686 DNEAOPCPAVRUBB-UHFFFAOYSA-N 431.514 4.029 5 40 IIBB O=C(CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-] 6474827 ULCSUDYDOLQVON-UHFFFAOYSA-N 447.476 4.279 5 40 IIBB COc1ccc(C2(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CCCCC2)cc1OC 8737947 RLHXAZBTOHATAC-UHFFFAOYSA-N 443.456 4.152 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1Oc1ccc(Br)cc1F 9119648 LTWVCEHFRHNRKJ-UHFFFAOYSA-N 445.266 4.073 5 40 IIBB COC(=O)CCSc1cc([N+](=O)[O-])cc2c1c([C@H]1OCCS1)nn2-c1ccccc1 1102673 KOIQELYDMNKNLV-FQEVSTJZSA-N 445.522 4.351 5 40 IIBB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 19929199 CXZJAIAHUUWGHK-UHFFFAOYSA-N 447.904 4.390 5 40 IIBB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 408602505 BZLWPMSYOJEWRM-OAQYLSRUSA-N 449.488 4.348 5 40 IIBB COc1cc2c(cc1NC(=O)COc1ncnc3cc([N+](=O)[O-])ccc13)oc1ccccc12 2657358 PUKAVCFWTBGMFW-UHFFFAOYSA-N 444.403 4.464 5 40 IIBB Cc1cccc(NN2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c34)C2=O)c1 3659928 UKZDZXGDNFLNPJ-UHFFFAOYSA-N 426.226 4.442 5 40 IIBB C[C@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1cccnc1 8792340 ZYLBZLASXLKLMM-INIZCTEOSA-N 448.482 4.071 5 40 IIBB biogenic O=C(COC(=O)c1cc2ccccc2cc1O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9077079 HHUKXZPSZBMDEB-UHFFFAOYSA-N 434.326 4.268 5 40 IIBB C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F 12519869 UCSWIJSLPIIUNP-SECBINFHSA-N 430.820 4.033 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc1Cl 16780459 ZOQTVQCUPYYSHT-UHFFFAOYSA-N 429.885 4.047 5 40 IIBB O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 107705250 SYPAFXXSXBVMQC-UHFFFAOYSA-N 430.373 4.029 5 40 IIBB CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408569877 KBLPKNHUCLYVTG-HXUWFJFHSA-N 428.514 4.402 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408703202 PRBYRUULFIUQJR-UHFFFAOYSA-N 437.905 4.065 5 40 IIBB COc1ccc(Cn2c(-c3cccs3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2225832 OQSAXFFLOCCHLG-UHFFFAOYSA-N 429.501 4.034 5 40 IIBB O=C(N[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 2682379 GTKFSJGLXMIFIV-AWEZNQCLSA-N 434.619 4.008 5 40 IIBB O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC2(CCN(Cc3ccccc3)CC2)CC1 408610754 SASMYIIOMMWCLW-UHFFFAOYSA-N 438.484 4.021 5 40 IIBB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 409381778 WEVGYTZPXNZZGD-UHFFFAOYSA-N 447.476 4.279 5 40 IIBB O=C1c2ccccc2N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C[C@H]1CCCO1 12561316 OABZZYJNPCDDTP-FZKQIMNGSA-N 432.274 4.103 5 40 IIBB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc([N+](=O)[O-])cc1 15015957 MXCNCGALYIAYAW-HXUWFJFHSA-N 437.481 4.393 5 40 IIBB C[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1)c1ccccc1 409005078 ZARRXFKZNWUASG-MBSDFSHPSA-N 447.491 4.310 5 40 IIBB CCOC(=O)N1CCN(CCOc2c(C3CCCCC3)cc(Cl)cc2[N+](=O)[O-])CC1 31923365 ZVRIYIKCGMPHLP-UHFFFAOYSA-N 439.940 4.449 5 40 IIBB CCN(CC)C(=O)COc1ccc(NC(=O)c2cc([N+](=O)[O-])c(C)s2)cc1Cl 32817086 XXWAQCAQDYTOQU-UHFFFAOYSA-N 425.894 4.118 5 40 IIBB COc1ccc(C(=O)OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] 3231640 UJIYGTWYLSQDHR-UHFFFAOYSA-N 433.631 4.359 5 40 IIBB C[C@H](OC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)N(c1nccs1)C1CCCCC1 9544707 KJCNDQXWRPOACA-RUMSDORHSA-N 429.498 4.362 5 40 IIBB CCSc1ccc(C(=O)N2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 9707749 QACMYJUKNCGXIT-UHFFFAOYSA-N 428.539 4.279 5 40 IIBB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccccc1[N+](=O)[O-] 13424514 SXQVRZNBQIFZPM-UHFFFAOYSA-N 446.492 4.027 5 40 IIBB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18097471 WEPISVQXWMCQEK-ZRBLBEILSA-N 443.459 4.263 5 40 IIBB COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cc2cc(Br)ccc2oc1=O 944934 LLZUNYYSJOTJHA-VOTSOKGWSA-N 446.209 4.031 5 40 IIBB Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccc(C(=O)NC3CCCC3)cc2)n1 12630459 VXCARYSUZYUVTR-UHFFFAOYSA-N 433.468 4.014 5 40 IIBB CCCCc1c(-c2ccc(CC)cc2)[nH]c(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)[n+]1[O-] 16639484 ASJUGUUOLVOMAQ-UHFFFAOYSA-N 426.429 4.409 5 40 IIBB CCn1c(Sc2ccc(C=O)cc2[N+](=O)[O-])nnc1-c1cc(Br)ccc1O 408603183 DYJMRYALQMDWOD-UHFFFAOYSA-N 449.286 4.305 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccc(F)c(Cl)c1 409224162 LARCBLNOUNPXCC-VIZOYTHASA-N 435.820 4.062 5 40 IIBB COc1ccc2c(c1)c(=O)oc1cc(OC(=O)CCNC(=O)OCc3ccccc3)ccc12 2150061 DJSIWWBKPYBBEU-UHFFFAOYSA-N 447.443 4.177 5 40 IIBB biogenic Cc1cc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)no1 9359732 HMEYIELLJKRQQY-HXUWFJFHSA-N 431.404 4.364 5 40 IIBB COc1cc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(C)cc1[N+](=O)[O-] 9716155 KBOMQZPPSLRGAB-UHFFFAOYSA-N 434.448 4.303 5 40 IIBB CNC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CCCC2 12064221 VOJFXTKUNODBIG-UHFFFAOYSA-N 432.501 4.498 5 40 IIBB CCCCOC(=O)c1ccc2nc(NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1 20411546 KDLPHPZIGNOOQL-UHFFFAOYSA-N 429.454 4.179 5 40 IIBB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1 674151 SEXNNTYLRNONAN-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1c2c(cc3c1[C@@H](CC(=O)Cc1ccc(OC(C)C)cc1)[N+](C)(C)CC3)OCO2 1280031 KLYGNYJXDXQOEU-OAQYLSRUSA-N 426.533 4.087 5 40 IIBB biogenic Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(F)cc4[N+](=O)[O-])c(=O)c23)s1 9494461 ALKAKPDIEWCVFJ-UHFFFAOYSA-N 444.469 4.181 5 40 IIBB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4ccccc4[N+](=O)[O-])cc3C2=O)c1 11184546 FGBAVVWZUAPVEA-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB COc1ccccc1-n1c(SCC(=O)N2CCCCCC2)nc2cc([N+](=O)[O-])ccc21 25500418 VNOUYGZJSFHCIH-UHFFFAOYSA-N 440.525 4.437 5 40 IIBB O=[N+]([O-])c1ccc(SCCSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 100937265 HZRDKVBQLVSVHL-UHFFFAOYSA-N 426.388 4.204 5 40 IIBB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 11612205 GEKGUBXDGZVUPK-UHFFFAOYSA-N 427.394 4.270 5 40 IIBB Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)nnc3c2c1 13389636 GGTVLAFUSPAHCV-UHFFFAOYSA-N 428.861 4.107 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@]1(C(F)(F)F)Oc2ccc(Cl)cc2O1 16943791 CJXKGAKWCUXQGB-INIZCTEOSA-N 433.726 4.066 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCC([C@H](O)c2ccccc2)CC1 29193884 SYDGJALOSNNOLK-AREMUKBSSA-N 426.516 4.127 5 40 IIBB Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)c1C 32876270 OPNPIRWHAVAWQV-LBPRGKRZSA-N 438.456 4.038 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCc1cc2cc(F)ccc2s1 40135318 WFDLFBCMPIGIHC-UHFFFAOYSA-N 435.502 4.345 5 40 IIBB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N[C@H]1CCCC[C@@H]1C 408605651 MQFOYCGGPMHRCM-CIWSBSAOSA-N 429.473 4.144 5 40 IIBB Cc1cc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)ccc1Br 10187820 HORHTHPBKWDKDL-UHFFFAOYSA-N 442.269 4.128 5 40 IIBB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc(SC)c([N+](=O)[O-])c3)c2)c1C 32832591 MFMNERYIMDWGET-UHFFFAOYSA-N 440.481 4.240 5 40 IIBB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccccc1[N+](=O)[O-] 12868613 IMNVJCVMVAUQJH-HSZRJFAPSA-N 436.851 4.256 5 40 IIBB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cc1 15411182 XSRLXQHEDXFYJL-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=C(c1ccc([N+](=O)[O-])cc1)c1noc(-c2ccccc2)c1S(=O)(=O)c1ccccc1 19202811 YMCKLMOVOOMHHW-UHFFFAOYSA-N 434.429 4.314 5 40 IIBB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223832907 LKUWDPMKOQLAAI-INIZCTEOSA-N 443.931 4.267 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)CC1=O 408679438 FCKXZMNRDKSULA-CQSZACIVSA-N 445.431 4.494 5 40 IIBB CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 2686444 BCHKNFJDINBGLK-GFCCVEGCSA-N 433.612 4.287 5 40 IIBB COCCN1C(=O)c2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@@H]1c1ccc(Cl)cc1Cl 35169970 KXAFKJYNYYUPMV-IBGZPJMESA-N 447.278 4.483 5 40 IIBB Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(C4CCCC4)c3nc12 100810920 SCLWVLGGDJAZCJ-QGZVFWFLSA-N 441.535 4.043 5 40 IIBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 222949643 RFAUMTJIXYKVRR-SFHVURJKSA-N 443.569 4.162 5 40 IIBB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 409219098 NFQRASHCIZKHPH-VAKHEIKFSA-N 430.438 4.233 5 40 IIBB O=C(c1ccccc1)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 783483 BVLHEXXVEPJNKJ-UHFFFAOYSA-N 429.885 4.061 5 40 IIBB CC(C)(c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1 2731134 XDLVCVWQJNFSJD-UHFFFAOYSA-N 444.908 4.068 5 40 IIBB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 6878454 QFWWRVUASHFRCN-UHFFFAOYSA-N 446.920 4.203 5 40 IIBB O=C(NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCc2[nH]c3ccccc3c2C1 8708545 KGOMZGDOHRBUBU-UHFFFAOYSA-N 447.417 4.275 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 9668821 HYRPEJBTZUEUCM-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc2cc([N+](=O)[O-])ccc21 25356073 HSZYCXMRBNFOKR-UHFFFAOYSA-N 426.498 4.047 5 40 IIBB COc1ccc2c(c1)c(=O)oc1cc(OC(=O)CCCNC(=O)OC(C)(C)C)ccc12 2093163 OTFSJUWZRSMVNH-UHFFFAOYSA-N 427.453 4.165 5 40 IIBB biogenic COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c(Cl)c1 2210627 BGLWJCKUXJZMKT-UHFFFAOYSA-N 437.862 4.031 5 40 IIBB O=C(CCC1CCCC1)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1 32829707 DRBIKOFVDJOOHX-UHFFFAOYSA-N 444.410 4.141 5 40 IIBB O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 102750489 KFNBYDOZONUQFI-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB Cc1ccccc1CN(C(=O)CSCc1ccc([N+](=O)[O-])cc1)[C@@H](C)C(=O)NC(C)C 225478133 RVDHQOWVIKZURC-SFHVURJKSA-N 443.569 4.078 5 40 IIBB COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)n(C)c3ccccc3c2=O)cc1 2214763 MLTLYTTYDPOTDE-UHFFFAOYSA-N 429.432 4.375 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 13751966 CLIMOTQQSMRZOD-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB Cc1cc(I)cnc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 32125409 JXYIOLJCLJWCRR-HWKANZROSA-N 443.628 4.208 5 40 IIBB Cc1ccc(Sc2ccc(C(=O)OCC(=O)Nc3cc(C)on3)cc2[N+](=O)[O-])cc1 3363514 LOWKVDWXMHBVEU-UHFFFAOYSA-N 427.438 4.146 5 40 IIBB CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)o2)c1 8590935 HTVQJHUZCUMWNI-UHFFFAOYSA-N 432.845 4.232 5 40 IIBB O=[N+]([O-])c1cc(Cl)ccc1NCCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1 9720931 MCIBVZNMMAXJNB-UHFFFAOYSA-N 438.720 4.336 5 40 IIBB C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3ccc(F)cc3F)cc2[N+](=O)[O-])C1 14092764 NJQFLYZBPLLFSB-KBPBESRZSA-N 447.438 4.151 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101112649 WEPISVQXWMCQEK-ZLNRFVROSA-N 443.459 4.263 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)o1 205764285 KUNSRNPVZSRREA-RQZCQDPDSA-N 430.438 4.151 5 40 IIBB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223832960 LKUWDPMKOQLAAI-MRXNPFEDSA-N 443.931 4.267 5 40 IIBB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 225073125 MFLNOLHPLQOUNX-NRFANRHFSA-N 443.569 4.162 5 40 IIBB CCCc1nc(S/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3OC)o2)C(=O)O)n[nH]1 408632524 QWLINPCLLXUATN-YBEGLDIGSA-N 430.442 4.152 5 40 IIBB CCn1c(S[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1 6878547 YKLCHPISJRKTJR-CYBMUJFWSA-N 427.486 4.001 5 40 IIBB Cn1c(COc2ccc3ccccc3c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9058405 TYGHCUNHXOULGA-UHFFFAOYSA-N 449.492 4.186 5 40 IIBB Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C 12993634 WIUYLAUTOOQEJJ-HNNXBMFYSA-N 431.539 4.390 5 40 IIBB COc1ccc(NC(=O)[C@H](OC(=O)c2ccc([N+](=O)[O-])o2)c2ccccc2)cc1Cl 3295594 AUMDXFYDFZZDDG-GOSISDBHSA-N 430.800 4.387 5 40 IIBB aggregator Cc1ccc2c(c1)oc1c(C)nc(N3CCN(c4nc(C)cc(C)n4)CC3)c([N+](=O)[O-])c12 16348705 MYENMBMPVUBQCH-UHFFFAOYSA-N 432.484 4.239 5 40 IIBB Cc1ccc([C@H](CNc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])N2CCOCC2)o1 32853496 JGVPMWYXVKHQBH-QFIPXVFZSA-N 435.480 4.213 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)cc1Cl 59503348 SREIKTSNCSLKBG-ZKKFKWFVSA-N 444.874 4.433 5 40 IIBB CC[C@H](NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1 222378436 XAUCZZIJQRYHBB-FQEVSTJZSA-N 447.557 4.025 5 40 IIBB O=C(c1ccccc1[N+](=O)[O-])N(Cc1ccccc1Cl)N1C(=O)c2ccccc2C1=O 408685058 OLUHUZSDDKAUMR-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB Cc1c(Cl)cccc1NC(=O)CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1807649 CMGCDZVAKFBQJA-UHFFFAOYSA-N 429.860 4.352 5 40 IIBB CCOCc1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)oc2ccccc12 11242948 KRWZVAADRXLEBX-UHFFFAOYSA-N 432.816 4.326 5 40 IIBB O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-] 13804935 ZCECQZPOQYPYEA-VBKFSLOCSA-N 444.834 4.440 5 40 IIBB CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](CC)C2 15240330 NQWWKBTUJHUUHH-ZDUSSCGKSA-N 432.498 4.365 5 40 IIBB CC[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222516457 ADSGAXSTKYTRAZ-INIZCTEOSA-N 446.312 4.085 5 40 IIBB O=C1N/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccccc1 409204287 DRJSIOQJEMAKEU-STZFKDTASA-N 429.432 4.267 5 40 IIBB O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3ccc([N+](=O)[O-])cc3)nc2c1 2626651 UARBSKYEXAYBJV-UHFFFAOYSA-N 447.472 4.344 5 40 IIBB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c([N+](=O)[O-])c1 9124792 WBVUSQRYNCAWCF-UHFFFAOYSA-N 448.302 4.182 5 40 IIBB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 10187968 VIFUQQSAAMTVII-UHFFFAOYSA-N 435.333 4.215 5 40 IIBB CCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc([N+](=O)[O-])c1 10427971 JSJXWLXHEZIANJ-UHFFFAOYSA-N 430.420 4.363 5 40 IIBB C[C@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2 16498890 ZGZMNYGRACZKSI-SBDDDAINSA-N 425.466 4.304 5 40 IIBB Cc1ccc(Nc2nc(NC[C@H](c3ccco3)N3CCCC3)nc(N)c2[N+](=O)[O-])cc1C 35681956 KSAUFYKQKKGSNQ-QGZVFWFLSA-N 437.504 4.169 5 40 IIBB CSCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)c1cc(C)sc1C 40080864 URCDOXDJPDWNEX-UGSOOPFHSA-N 435.571 4.002 5 40 IIBB Cc1ccccc1N1O[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]1c1cccs1 4163279 OCTBGNLBMWPCNX-VAMGGRTRSA-N 435.461 4.016 5 40 IIBB CNc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ccc1[N+](=O)[O-] 9891990 ILLFNCCVCYXRNQ-XVNBXDOJSA-N 435.311 4.305 5 40 IIBB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1 33751497 UNLKIHCOBCAVSH-AWEZNQCLSA-N 426.498 4.401 5 40 IIBB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3[N+](=O)[O-])C2=O)cc1 409345749 JMZRDBLOXJNATR-WOJGMQOQSA-N 425.466 4.393 5 40 IIBB COc1ccc(C)cc1[C@@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c1ccccc1[N+](=O)[O-] 8748214 DBVJQDHLKHDFNP-APWZRJJASA-N 443.500 4.355 5 40 IIBB CCOc1ccc2nc(NC(=S)NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)sc2c1 9012386 IESFBQMXZQRHPT-RMKNXTFCSA-N 428.495 4.130 5 40 IIBB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)o1 9198650 XUVBWCHTQROECQ-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1cc(Br)c(O)c(Br)c1 32116581 ANXFFIGVDQEDOW-SNAWJCMRSA-N 442.063 4.477 5 40 IIBB O=C1S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(F)cc1 32125009 OVDXVIFGSGWYHH-YVLHZVERSA-N 434.470 4.055 5 40 IIBB CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12 409178041 GAIUUFGQHJXMOR-YCIYHOANSA-N 428.419 4.305 5 40 IIBB O=C(CN1C(=O)S/C(=C/C=C/c2ccccc2[N+](=O)[O-])C1=O)Nc1ccccc1Cl 409236769 HJGJATIHWDUJOX-ARCZGTBSSA-N 443.868 4.479 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 4302381 PJCAJPQOGNGLAB-CQSZACIVSA-N 427.464 4.026 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 6232806 VQEXFTFKOMACFK-VUUXHMSQSA-N 440.455 4.174 5 40 IIBB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Br 8691205 JKQWHBUQZRBUPW-UHFFFAOYSA-N 437.290 4.055 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1 13807391 QZSZKPFFTURYGA-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 19636430 ZQEMBWCVHKJRRU-HNNXBMFYSA-N 442.541 4.072 5 40 IIBB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c([N+](=O)[O-])c1 408576389 XTUDDXWFEPTDDP-UHFFFAOYSA-N 439.512 4.031 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cc([N+](=O)[O-])ccc1Cl 408578422 UFSHDPIBZSXKBY-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)Nc1ccc(C(=O)O)cc1 15219198 PDYYVJSFWSNOOZ-VGOFMYFVSA-N 431.404 4.197 5 40 IIBB O=C(NCc1ccccc1[N+](=O)[O-])Nc1ccc(Br)cc1Br 57991575 JHLJAAVTEYEXTI-UHFFFAOYSA-N 429.068 4.442 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)c1ccc(Br)cc1 409220075 XWVBDDSXFPHQOW-CXUHLZMHSA-N 447.266 4.277 5 40 IIBB COc1cc(NC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)cc1Cl 9128240 GEBPPLHBEWQUFU-UHFFFAOYSA-N 433.770 4.335 5 40 IIBB O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(Cl)cc1[N+](=O)[O-] 32930186 XXSWCNDAYOXGGV-UHFFFAOYSA-N 428.798 4.061 5 40 IIBB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 3223807 ZKIDNGPVQZQGEF-UHFFFAOYSA-N 443.459 4.155 5 40 IIBB CCN(CC)[C@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 12523543 YCVMRZAUJLTOKQ-RUZDIDTESA-N 427.548 4.354 5 40 IIBB Cc1c([C@H](C)NC(=O)c2ccc([N+](=O)[O-])c(O)c2)cnn1-c1cccc(C(F)(F)F)c1 30657070 OSEOWBULKMPJPF-NSHDSACASA-N 434.374 4.304 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O)Nc1cccc2ccccc12 108923096 GRGDWALIZLEZFA-XDHOZWIPSA-N 433.445 4.423 5 40 IIBB Cc1s/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)n(C)c1-c1ccc(Br)cc1 409192831 CEVWYMLNCITKDO-ZZEZOPTASA-N 432.299 4.474 5 40 IIBB CCOc1ccc(C(=O)Oc2ccc(O)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)cc1 19075484 DRVWDUXHGUPPLI-UHFFFAOYSA-N 437.404 4.275 5 40 IIBB Cc1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)c(OCc2ccccc2)c1 58105434 GMWGOHNWIZJPRN-UHFFFAOYSA-N 447.495 4.231 5 40 IIBB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)o1 409248311 PLOPKIBTGKGKET-XDHOZWIPSA-N 433.420 4.265 5 40 IIBB COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(Br)cc3F)nc12 9354734 QLPLACQTRARICZ-UHFFFAOYSA-N 426.223 4.367 5 40 IIBB O=C(NCc1ccc(Oc2cccc(F)c2)nc1)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1 60323192 HGCGSVCLLCBFCJ-UHFFFAOYSA-N 433.399 4.037 5 40 IIBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 2640983 FKOLBWGWUXZBHJ-DHZHZOJOSA-N 433.445 4.316 5 40 IIBB CCCn1c(S[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2cc(Cl)ccc2c1=O 3370439 YTTVSAIRCOAJJB-LBPRGKRZSA-N 446.916 4.487 5 40 IIBB O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 13957825 ZEBSWOXQOGQVIZ-UHFFFAOYSA-N 442.497 4.168 5 40 IIBB Cc1ccc(N([C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1Cl 220366458 NFPMZRXPILFTHQ-LLVKDONJSA-N 446.312 4.003 5 40 IIBB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 856227 GUYKIOYRAHHBRK-JOCHJYFZSA-N 437.477 4.143 5 40 IIBB CN(C(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-])C1CCCCC1 12137083 MMKOQJYMCGJFGV-UHFFFAOYSA-N 440.525 4.126 5 40 IIBB Cc1cc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)c2ccccc2n1 12539815 QQDQLDGVYNYZBQ-UHFFFAOYSA-N 433.342 4.266 5 40 IIBB C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1 48280150 GLOBLHSBBVNDDY-AWEZNQCLSA-N 446.504 4.027 5 40 IIBB CN(c1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccccc1 218346607 ULNLCNRFQLLVDL-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2cccc([N+](=O)[O-])c2)S1(=O)=O 219185426 ROYIZPVQMKTAEE-UHFFFAOYSA-N 449.488 4.163 5 40 IIBB COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2CCc2ccccc2)cc1 2327013 ZKAJRFGRAMHRAN-UHFFFAOYSA-N 437.499 4.167 5 40 IIBB CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c([N+](=O)[O-])c1 8871123 IPQSQGLOHXSOML-UHFFFAOYSA-N 446.442 4.377 5 40 IIBB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8902558 KOGHZARTBFQIDX-UHFFFAOYSA-N 439.512 4.497 5 40 IIBB CNC(=O)CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1cccc(C(F)(F)F)c1 44087829 ODFWYYMKKJZAJC-UHFFFAOYSA-N 436.415 4.304 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2C)c1 223939500 GENDPHLSENULEF-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccc(OC)c([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)c1 408569577 JQNVNGMPXWIEJJ-HXUWFJFHSA-N 428.514 4.320 5 40 IIBB Cc1ccccc1N(CC(=O)Nc1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccccc1 409261879 DXSCWHHAOWOUSQ-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB COc1cc(/C=C/[N+](=O)[O-])cc(I)c1OCc1ccc(C)cc1 9235754 WNQFFPGZTDHYPF-BQYQJAHWSA-N 425.222 4.435 5 40 IIBB Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 17094783 NSJAKLAHUKWHBJ-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB CCOC(=O)CN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc2ccccc2c1 225068261 YWKOHKDUGLKZAS-UHFFFAOYSA-N 448.884 4.160 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C(=O)NC1CCCCC1 408553329 VEJPFBBHCAYCQD-UHFFFAOYSA-N 431.514 4.075 5 40 IIBB CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc([N+](=O)[O-])cc2)OC1=O 409193281 INPLQEHGUUJOIA-GDNBJRDFSA-N 445.225 4.017 5 40 IIBB COc1cccc([C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2OC(=O)c3ccccc32)c1OC 984674 DKFBVULVTSEQGF-VXKWHMMOSA-N 449.415 4.422 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21 9313344 QTTJYWUJBQKXDZ-XQUALCHDSA-N 441.443 4.491 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 408738577 SLEQYCUCCIWZPB-OXJNMPFZSA-N 443.500 4.340 5 40 IIBB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 9316213 NBAKFBBZFDDCGP-UHFFFAOYSA-N 447.373 4.397 5 40 IIBB Cc1cc(C(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)ccc1[N+](=O)[O-] 16046012 GFGPBWRJQNNPKC-UHFFFAOYSA-N 431.514 4.109 5 40 IIBB CC[C@@H](C(=O)Nc1cccc2ccccc12)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222532608 YQYBMMRMBQTZIS-FQEVSTJZSA-N 441.509 4.240 5 40 IIBB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 408922627 PRVITBBIJFWDHP-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COC(=O)C(=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)C(=O)OC 409087145 ATBGECXKSTWGHJ-UHFFFAOYSA-N 425.315 4.135 5 40 IIBB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1 409170037 SAMOKDAALYFQSA-UHFFFAOYSA-N 428.470 4.411 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc(Cl)cc3)c2ncn1C[C@@H]1CCCO1 2257875 ADFMOPSTGWTMCA-INIZCTEOSA-N 431.883 4.116 5 40 IIBB O=[N+]([O-])c1cccc(CSC2=NCCN2S(=O)(=O)c2ccc3ccccc3c2)c1 2711845 MFWNJEAHGDISDA-UHFFFAOYSA-N 427.507 4.042 5 40 IIBB COCCCN(C(=O)COc1ccccc1[N+](=O)[O-])c1nc(-c2ccccc2)cs1 6904375 RRNARRJXAOGDET-UHFFFAOYSA-N 427.482 4.167 5 40 IIBB Cc1ccccc1CN(Cc1cccnc1)S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C 58156026 VHQIDUIAPDDCQK-UHFFFAOYSA-N 425.510 4.306 5 40 IIBB CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 218054239 SUJSBESFNHCZBG-UHFFFAOYSA-N 432.889 4.190 5 40 IIBB COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Cl)cc2)C1=O 409344960 KIIAORUACBJZQS-RQZCQDPDSA-N 432.841 4.176 5 40 IIBB Cc1cc(I)ccc1NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O 3151760 RFVCTKCBUHUCBX-UHFFFAOYSA-N 432.601 4.119 5 40 IIBB C=C1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(Br)c([N+](=O)[O-])c1 9012508 KQWRNILMFYKYPW-UHFFFAOYSA-N 433.258 4.044 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1 9667386 NFHVKHBZVROQRW-UHFFFAOYSA-N 442.497 4.168 5 40 IIBB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1C 10723255 AEEZPSIVWKMOJI-QGZVFWFLSA-N 444.487 4.117 5 40 IIBB COc1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCC4)c(C)cc1[N+](=O)[O-] 12542687 JBZCBKXDUQLBHK-UHFFFAOYSA-N 444.538 4.444 5 40 IIBB CSc1nnc2c(n1)O[C@@H](c1ccc([N+](=O)[O-])c(Cl)c1)N(C(C)=O)c1ccccc1-2 35655410 GGVMBTINXWHBOQ-SFHVURJKSA-N 443.872 4.266 5 40 IIBB Cn1c(=O)nc2n(-c3ccc(C4CCCCC4)cc3)c3ccc([N+](=O)[O-])cc3cc-2c1=O 59497863 LJOJEIOHMZDGAR-UHFFFAOYSA-N 430.464 4.145 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1cccc2ccccc12)S(C)(=O)=O 222372562 PRBMDEDCDKGWEP-UHFFFAOYSA-N 441.509 4.241 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2C)cc1[N+](=O)[O-] 797527 JDTSTKAISUIMFE-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB CCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)cnc32)cc1 8738940 HVIIHSGKZCEKBW-SFHVURJKSA-N 425.492 4.025 5 40 IIBB Cc1nc(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1I 14272428 KCPLHBYPUHNGIW-XVNBXDOJSA-N 443.628 4.208 5 40 IIBB O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCO[C@H](c2ccc(Br)cc2)C1 95955331 XHGKJBZCCMLBAQ-SFHVURJKSA-N 430.258 4.052 5 40 IIBB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)cc1C 222530252 FZVHMMRPSKEHIK-NHCUHLMSSA-N 447.557 4.024 5 40 IIBB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc(Cl)cc1[N+](=O)[O-] 10499882 CPLHFHOPFYIOAF-UHFFFAOYSA-N 444.900 4.461 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c(C)c1 12482615 KUWIKAQXHAWYNI-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 43732348 FIXVGBLGVUHROG-QNIAMRLHSA-N 445.450 4.110 5 40 IIBB O=C1S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1c1ccc(Cl)cc1 409188678 JQVWXTSHMGVTBI-PDGQHHTCSA-N 445.884 4.326 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1C[C@H]1CCCO1 2376180 JONIASKJXLCOJR-MRXNPFEDSA-N 445.910 4.175 5 40 IIBB O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 3320550 SRLVUERAZKNICE-UHFFFAOYSA-N 448.403 4.031 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-] 5949403 UOHGGGRIZKCWNT-UHFFFAOYSA-N 442.541 4.106 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)ccc1Cl 12552594 CVNXGGJCVKMQOW-UHFFFAOYSA-N 446.794 4.254 5 40 IIBB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4cccc([N+](=O)[O-])c4)c(=O)c23)cc1 12980000 DNTAFHCOOHHMID-UHFFFAOYSA-N 434.477 4.370 5 40 IIBB COc1ccc(OC)c2c1CN(c1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])C[C@@H]2O 21674324 MZKJVKCKMVUFON-AWEZNQCLSA-N 432.782 4.338 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(COc2cccc(C)c2C)o1 59176123 CHGBSGDPOAVNTP-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB CCCCc1ccc(NC(=O)[C@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 222538859 AJCUHRFQIRDXRV-FQEVSTJZSA-N 447.557 4.429 5 40 IIBB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224138045 UOKYSIXBXLNFJY-OAQYLSRUSA-N 443.569 4.080 5 40 IIBB Cc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1Cl 408661140 BEHWZMHQKNQCIO-UHFFFAOYSA-N 447.875 4.156 5 40 IIBB Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O2)cc1 408737417 PMKIJINYDGJTGC-STZFKDTASA-N 428.400 4.467 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccc(F)cc1[N+](=O)[O-] 409177999 IBXBRYFVXANHJB-ZRDDSIGQSA-N 448.837 4.481 5 40 IIBB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 8843888 WPLVRCDDVCLFRR-INIZCTEOSA-N 437.308 4.333 5 40 IIBB COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1cccc2ccccc12 9234885 WPYPGENACIXLTI-ZRDIBKRKSA-N 445.431 4.295 5 40 IIBB CNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1[N+](=O)[O-] 9507154 HDKRJEZRCXKZJS-UHFFFAOYSA-N 431.754 4.104 5 40 IIBB Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] 12892099 RGKLOFBXLDVHCR-UHFFFAOYSA-N 445.541 4.039 5 40 IIBB C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)N1CCN(Cc2ccccc2)CC1 25394452 WCKHKPAZSWBHBF-OAHLLOKOSA-N 442.566 4.030 5 40 IIBB COc1ccc(N2C(=O)N[C@H](c3ccc([N+](=O)[O-])cc3)C(C(=O)OC(C)C)=C2C)cc1 32665953 KDKWNFQLLTUBMZ-HXUWFJFHSA-N 425.441 4.100 5 40 IIBB COc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)C(=O)O2)cc1[N+](=O)[O-] 96840056 UYAYOZOJZZZOJY-WJDWOHSUSA-N 438.827 4.095 5 40 IIBB C[C@H]1CCCN(c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cn3)cc2[N+](=O)[O-])C1 108861366 INAGEUWIOFNMRN-UONOGXRCSA-N 446.891 4.064 5 40 IIBB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409099795 UFOZJYYGQGXAGA-MUKKUYKPSA-N 427.423 4.049 5 40 IIBB COc1cc(/C=C/C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1OC 1470131 WKHHZROAKCLEDJ-BQYQJAHWSA-N 441.465 4.396 5 40 IIBB CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8831261 VNHFYPDKXPLHCT-OAHLLOKOSA-N 442.541 4.072 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)o1 9058418 QXMXDJFAJAZNAB-UHFFFAOYSA-N 433.877 4.283 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc([N+](=O)[O-])cc1)N(C[C@H]1CCCO1)C3=O 9360772 WIVZWPHPNSRLEC-DYESRHJHSA-N 434.448 4.042 5 40 IIBB Cc1cc(NC(=O)c2ccc(=O)n(Cc3cccc([N+](=O)[O-])c3)c2)ccc1Br 10187971 PSHDOIZJETYVCL-UHFFFAOYSA-N 442.269 4.128 5 40 IIBB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1cccc([N+](=O)[O-])c1 9517712 KVPQJMWCIAYXNY-UHFFFAOYSA-N 440.872 4.108 5 40 IIBB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1nc2ccc(N3CCOCC3)cc2s1 32126262 XJWCMOZUYHEQDK-QHHAFSJGSA-N 444.900 4.346 5 40 IIBB O=C(c1ccccc1)c1ccc(N2CCC(C(=O)Nc3ccccn3)CC2)c([N+](=O)[O-])c1 69948088 KSFBHGJSRCRGHD-UHFFFAOYSA-N 430.464 4.076 5 40 IIBB COc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 8797728 KOGZROUSTMEMNR-XVNBXDOJSA-N 425.224 4.105 5 40 IIBB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccc([N+](=O)[O-])cc1Cl 27231987 IDPLSAJSKLQLDM-UHFFFAOYSA-N 438.893 4.067 5 40 IIBB CC[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222517248 KZPRHBDQUJYKQU-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB Cn1c2ccccc2c(=O)c2c(=O)n(CCc3ccccc3)c(-c3ccc(F)cc3)nc21 2350884 SPTMMAATCZCESS-UHFFFAOYSA-N 425.463 4.297 5 40 IIBB COc1cc(C(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)c([N+](=O)[O-])cc1OC 9426473 BEYOBEAAJFIIHC-UHFFFAOYSA-N 449.463 4.103 5 40 IIBB CCOc1cc(/C=C2/N=C(c3ccc(OC)c([N+](=O)[O-])c3)OC2=O)cc(Cl)c1OC 89990926 SFBCXXSRUUCXCQ-RIYZIHGNSA-N 432.816 4.009 5 40 IIBB Cc1cc(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(C)n1C[C@H]1COc2ccccc2O1 3452437 ZXRGJUYPHZRKOF-KRWDZBQOSA-N 440.427 4.254 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)c1 9015904 HALXTZNUEOZLPP-OAQYLSRUSA-N 427.416 4.463 5 40 IIBB NS(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3c3ccccc23)ccc1Cl 9349024 ZAFIUEQGLONIHU-UHFFFAOYSA-N 426.881 4.046 5 40 IIBB C[C@H](OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cn1 12541068 INAGEUWIOFNMRN-KGLIPLIRSA-N 446.891 4.064 5 40 IIBB O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 13591990 LXLYGQMNQNVYNM-KUQPJALBSA-N 443.459 4.096 5 40 IIBB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N[C@@H]1CCCC[C@@H]1C 408605649 MQFOYCGGPMHRCM-CFFMAPQLSA-N 429.473 4.144 5 40 IIBB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1[N+](=O)[O-] 408906961 LBYYESYMFZWDHL-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408996732 AIDBMSZNZCQAIY-WTNAPCKOSA-N 439.512 4.127 5 40 IIBB Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1C 409178209 FOMJRQGYGXGZAX-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB COc1ccc2c(c1)c(=O)oc1cc(OC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12 2092919 MJJJGMZFHIHSOI-HNNXBMFYSA-N 447.443 4.175 5 40 IIBB biogenic CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)ccc1OC 2404408 MWGLJVMZITXIQH-AWEZNQCLSA-N 429.480 4.272 5 40 IIBB O=C(C[C@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 9546861 OLGZUKXNXJIULP-CZNRWDAFSA-N 428.444 4.115 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(C)n1CCc1ccccc1 13425459 MTJDSFCORNFTMG-HNNXBMFYSA-N 425.514 4.165 5 40 IIBB Cc1ccc2sc(N3CCN(C(=O)c4cc(Cl)ccc4[N+](=O)[O-])CC3)nc2c1C 12342246 AOXMHVOZBAEPLF-UHFFFAOYSA-N 430.917 4.437 5 40 IIBB O=C1CCC[C@@]2(c3ccc([N+](=O)[O-])cc3)[C@@H]1[C@H]1C(=O)CCC[C@@]12c1ccc([N+](=O)[O-])cc1 16954312 VBZAFOXGSKTOGM-UEQSERJNSA-N 434.448 4.431 5 40 IIBB O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc(Br)c1 17101104 PGZZZFDDJJZQMK-UHFFFAOYSA-N 437.300 4.094 5 40 IIBB CCOc1ccc(C(=O)Nc2cc(C)c(I)c(C)c2)cc1[N+](=O)[O-] 57315599 SPSZFWPIWIHVAP-UHFFFAOYSA-N 440.237 4.467 5 40 IIBB COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCCCCC2 3669394 HBLURSCOOLEIOV-UHFFFAOYSA-N 433.442 4.262 5 40 IIBB O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1cc(Cl)ccc1[N+](=O)[O-] 9404472 KRPDGWGQLRWSPY-UHFFFAOYSA-N 445.844 4.341 5 40 IIBB O=C(CCC(=O)c1ccc2c(c1)OCCO2)OCc1cc(=O)oc2ccc3ccccc3c12 11138436 NIXMGFQRPROYDK-UHFFFAOYSA-N 444.439 4.424 5 40 IIBB COc1ccc(C)cc1CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)CC1 24082734 OVYXOHARHGAUIJ-UHFFFAOYSA-N 425.510 4.085 5 40 IIBB Cc1ccc(CN2C(=O)S/C(=C\c3ccc(SCCO)c([N+](=O)[O-])c3)C2=O)cc1 32124686 IRICWTNHXSWZOR-WQRHYEAKSA-N 430.507 4.224 5 40 IIBB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 222889010 WOYDEABVWGACNR-OAHLLOKOSA-N 449.960 4.035 5 40 IIBB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])o2)cc1 10045112 IWWWDTXQWKBFSQ-UHFFFAOYSA-N 443.843 4.326 5 40 IIBB C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc(O)c2c(=O)c3ccc(Cl)cc3oc2c1 13577087 KPSVXEXZDHSMLL-SNVBAGLBSA-N 433.844 4.124 5 40 IIBB N=C1NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 16401737 HWBVCJOEXMJXTH-NVNXTCNLSA-N 434.271 4.075 5 40 IIBB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OC 32115489 HXXTYEVZMDYNHV-UHFFFAOYSA-N 444.513 4.167 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(NCc2ccc(C)nc2)c([N+](=O)[O-])c1 40119620 QGJBWTVLFJPKFT-UHFFFAOYSA-N 426.498 4.126 5 40 IIBB CCOc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc4cc(C(C)C)ccc4nc32)cc1 41074101 IKGOHBLEVQWMEV-UHFFFAOYSA-N 426.476 4.249 5 40 IIBB Cc1nn(Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)o2)c(C)c1[N+](=O)[O-] 652884 SCYJPDYNKOMNRT-UHFFFAOYSA-N 426.326 4.460 5 40 IIBB C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NC1CCCC1 8792251 IWLXWMOPLSYGOL-OAHLLOKOSA-N 425.488 4.418 5 40 IIBB biogenic O=C(NCc1ccc2c(c1)OCO2)c1cc2c3ccccc3n3c(=O)c4ccccc4c(n1)c23 8877857 KJVBBTARWAXPHV-UHFFFAOYSA-N 447.450 4.251 5 40 IIBB biogenic CCOc1cc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)ccc1OCC(=O)N(C)C 9492831 ZPNVHZJJACRSJF-UXBLZVDNSA-N 427.482 4.241 5 40 IIBB CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 35808617 KREHSFWSVJADLV-LERMDLETSA-N 433.489 4.032 5 40 IIBB CC(C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(C)C 3359947 VPGYNGDCIFPKFH-UHFFFAOYSA-N 440.525 4.031 5 40 IIBB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2Cl)CC1 17099406 COGZFMZTFHZJFO-XVNBXDOJSA-N 435.311 4.305 5 40 IIBB CN(C)c1ccc(C(=O)c2ccccc2C(=O)Nc2ccc(F)cc2F)cc1[N+](=O)[O-] 24588663 ISEWFKBQJGKZJS-UHFFFAOYSA-N 425.391 4.422 5 40 IIBB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 409216422 KYYJLJDZJHYUDY-GZTJUZNOSA-N 430.438 4.234 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2427265 QXTXPYIICNLTBY-AWEZNQCLSA-N 427.464 4.042 5 40 IIBB O=C(/C=C\c1ccc([N+](=O)[O-])cc1)OCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 4946023 JQNBUJKPUOPUCT-MFUUIURDSA-N 440.408 4.096 5 40 IIBB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 8435353 FTZRPWBVXTZBNA-UHFFFAOYSA-N 426.860 4.174 5 40 IIBB Cc1cc(-n2c(C)cc(/C=C3\N=C(c4ccc(Cl)c([N+](=O)[O-])c4)OC3=O)c2C)no1 12810332 DGFODWARQWHOFI-PXNMLYILSA-N 426.816 4.297 5 40 IIBB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)o1 13546319 YJHVYNIXSRNFLD-WQRHYEAKSA-N 437.383 4.095 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CCN(c2ccccc2F)CC1 20894364 UQBADXDOMDPUDH-UHFFFAOYSA-N 446.442 4.173 5 40 IIBB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2[N+](=O)[O-])cc1 59422254 AHAKVVMQYOCKLO-UHFFFAOYSA-N 439.493 4.194 5 40 IIBB Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1S(=O)(=O)Nc1ccccc1 408546898 HDSWMNLRTWVIET-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1cccc([N+](=O)[O-])c1C 8601745 PRFOQPIZPZMMOR-UHFFFAOYSA-N 428.448 4.471 5 40 IIBB Cc1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2C(=O)O)cc1[N+](=O)[O-] 16347820 OOLWQWNCHTYPAH-UHFFFAOYSA-N 428.253 4.035 5 40 IIBB CCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nc2cc3ccccc3cc2c1=O 40127708 XBIQFSNOLHJESD-HNNXBMFYSA-N 428.521 4.399 5 40 IIBB O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1 58008765 XZKNMXGJCRVWQL-FQEVSTJZSA-N 444.894 4.295 5 40 IIBB Cc1ccc(Cl)cc1NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222374353 PJCWIOKMFMVHFZ-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB Cc1cc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1NC(=O)c1ccccc1 408608321 PBYLAUGHSFCKDM-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cccc([N+](=O)[O-])c3)c3ccccc3C2=O)cc1 3299404 PYKKFVYCDJZSRG-JCMHNJIXSA-N 442.427 4.499 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])c(Cl)c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 12374540 MBCDGNWQTDDPFP-SNVBAGLBSA-N 438.665 4.002 5 40 IIBB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 20528741 PVGSLASSXGJZDF-UHFFFAOYSA-N 432.421 4.273 5 40 IIBB Cc1cccc(C(=O)N[C@@H](c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)C(C)C)c1 34703669 UKRQVFZLBROYRS-LJQANCHMSA-N 439.541 4.451 5 40 IIBB CCCC[C@H](CC)CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223525385 XRQUCVZHNWUNEK-SFHVURJKSA-N 447.557 4.123 5 40 IIBB O=C(Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1)c1ccc([N+](=O)[O-])cc1 8737939 RPKDUWRSRZRQPX-UHFFFAOYSA-N 441.491 4.255 5 40 IIBB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)cc1 15790965 OKFRMLRZMBVNCN-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CSc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-] 89496597 OGAIIPSPOOJIMV-UHFFFAOYSA-N 449.554 4.134 5 40 IIBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3cccc([N+](=O)[O-])c3C)cc2)cc1 409177262 GAHQYUBKHARGCT-UHFFFAOYSA-N 433.416 4.471 5 40 IIBB O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1 2503833 PWDDKUXYMJEAHQ-UHFFFAOYSA-N 437.477 4.389 5 40 IIBB COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2628649 CKGHXLKSVUXFBY-UHFFFAOYSA-N 428.448 4.386 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1(c2cccc(F)c2)CCCC1 3270543 DLTKRHUUEZXOGQ-AWEZNQCLSA-N 430.432 4.125 5 40 IIBB Cc1cc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)nc2cc1Cl 17098214 QKNOGOXRUHYETH-UHFFFAOYSA-N 432.889 4.255 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 17101309 MDKUYWYUPOJZON-UHFFFAOYSA-N 437.477 4.309 5 40 IIBB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)nn12 57316881 PCPLKSLUARUZEY-UHFFFAOYSA-N 428.861 4.229 5 40 IIBB O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1Cl 100744977 ALTKAENICPQOPG-CTNGQTDRSA-N 446.850 4.031 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 218516261 YZFCYLRPLFCPHV-UHFFFAOYSA-N 431.514 4.029 5 40 IIBB Cc1nc2c(c(=O)n1CC(C)C)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 2256471 RHBZWKYOEWWIPX-UHFFFAOYSA-N 441.491 4.019 5 40 IIBB O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)c1cc([N+](=O)[O-])ccc1Cl 3177352 JAVSIMLVJNCHAZ-UHFFFAOYSA-N 438.050 4.473 5 40 IIBB CC(C)(C)c1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 16711327 SQKFJZVLKRZBNW-FQEVSTJZSA-N 445.541 4.074 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cc([N+](=O)[O-])ccc1Cl 20611556 YVXQUPURHDTBKR-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccccc3[N+](=O)[O-])c3ccccc3C2=O)cc1 35103783 BRUWJZWRMVAMLR-RCCKNPSSSA-N 442.427 4.499 5 40 IIBB Cc1cc(C)cc(N(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)c1 222572110 QPMPKCYDHATTJI-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1 2428865 DIDPLRDKZPXFTQ-UHFFFAOYSA-N 443.507 4.027 5 40 IIBB C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)c1c[nH]c2ccccc12 12632273 YWEHPGYDIIPLBY-NSHDSACASA-N 435.358 4.321 5 40 IIBB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3OC)n2)cc1 14152975 DTYRDVWGNBQDME-UHFFFAOYSA-N 440.481 4.108 5 40 IIBB Cc1nc(NC(=O)COc2ccccc2[N+](=O)[O-])sc1-c1nc(-c2cccs2)no1 31815335 KQBKVYCCKPJNSZ-UHFFFAOYSA-N 443.466 4.156 5 40 IIBB CCn1c(-c2ccc(F)cc2)c(C)s/c1=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408560647 DTJGNVDFJPTFCY-VZCXRCSSSA-N 430.417 4.242 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 408582085 LSNNZJIZIRSTAO-UHFFFAOYSA-N 444.513 4.185 5 40 IIBB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1 674147 AVBSDAYBJHAGDB-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc3c(c2)OCCO3)c2ccccc2)c([N+](=O)[O-])c1 12601092 DZVFOILTBOJCNH-QFIPXVFZSA-N 448.431 4.211 5 40 IIBB Cc1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(=O)O)cc4)N[C@H]3C)o2)c([N+](=O)[O-])cc1C 16268026 QEAFXJSZCKJSPK-UZUMKDMXSA-N 447.447 4.493 5 40 IIBB Cc1ccc(C(C)C)c(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c1 16291084 PDWUIGGOHKYTRD-UHFFFAOYSA-N 431.920 4.408 5 40 IIBB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2s1 19638324 POLBURIVWQDUJD-UHFFFAOYSA-N 443.510 4.070 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)c(C)c1 2428301 ZUIVHSMKXLIRJU-UHFFFAOYSA-N 427.508 4.327 5 40 IIBB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 10253763 DNXBXNNEPDQCTQ-UHFFFAOYSA-N 431.514 4.190 5 40 IIBB Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O 409374038 WWTTWISUJKQRCE-NFJKTXFASA-N 444.874 4.433 5 40 IIBB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 16637132 QPBIOGGQZFDEHV-UHFFFAOYSA-N 434.905 4.422 5 40 IIBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)OCCCCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 17381182 JQNBUJKPUOPUCT-FNCQTZNRSA-N 440.408 4.096 5 40 IIBB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224020036 KBJKLSKRZIFBQW-OAHLLOKOSA-N 431.920 4.123 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 225529605 LWAONECDPMCCJH-WIYYLYMNSA-N 425.529 4.168 5 40 IIBB Cc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCCC3)cc1[N+](=O)[O-] 408580591 CUXSLQRAOSZSSK-UHFFFAOYSA-N 426.420 4.322 5 40 IIBB O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 9062362 KJQIHBZYUSVKAI-UHFFFAOYSA-N 443.419 4.078 5 40 IIBB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 12563320 YJLRBXYENJJVBB-UHFFFAOYSA-N 440.887 4.185 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 408738581 SLEQYCUCCIWZPB-UZLBHIALSA-N 443.500 4.340 5 40 IIBB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cc([N+](=O)[O-])ccc1F 2616761 HNECFOMPIYZRGO-UHFFFAOYSA-N 435.367 4.338 5 40 IIBB O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(COc2ccc(F)cc2)o1 24630834 YKRKOMRMOFBFGD-UHFFFAOYSA-N 429.356 4.129 5 40 IIBB Cc1nc(CN2CCN(C(=O)c3ccc(Nc4ccccc4)c([N+](=O)[O-])c3)CC2)cs1 32760163 YHMOIVMZNZRNGY-UHFFFAOYSA-N 437.525 4.061 5 40 IIBB CCN(CC)C(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 95116742 BAVWIHUDTRSESR-PGMHBOJBSA-N 433.464 4.494 5 40 IIBB Cc1cccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)C(=O)NC2CCCCC2)c1 224707285 WOVMZKFFQPLHKU-LJQANCHMSA-N 437.540 4.312 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1cccc2ccccc12 409357413 IWTMYXJUZVJUOT-YBFXNURJSA-N 449.444 4.129 5 40 IIBB O=C(CSc1nc(O)c2ccccc2n1)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 409412646 VUBHQTLMZQEDEQ-UHFFFAOYSA-N 425.253 4.281 5 40 IIBB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2[N+](=O)[O-])c(C)c1 1510974 UOANOUVVNXXQNH-UHFFFAOYSA-N 443.459 4.155 5 40 IIBB Cn1cc([N+](=O)[O-])c(C(=O)Nc2cc(Sc3ccc(Cl)cc3)cc([N+](=O)[O-])c2)n1 8456308 BHXKYYMRGVOCFF-UHFFFAOYSA-N 433.833 4.293 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OC)cc1 2367915 LHHGYXIDPIHCKF-AWEZNQCLSA-N 427.464 4.041 5 40 IIBB Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18057307 UEWFDSYOPMVXMZ-FKBYEOEOSA-N 447.422 4.093 5 40 IIBB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224595843 JWJVHTSOKLQEAE-OAQYLSRUSA-N 425.529 4.025 5 40 IIBB COc1c2c(cc3c1[C@H](n1ccc4cc(Br)ccc41)[N+](C)(C)CC3)OCO2 1322551 ACGSDMOCSZJJDJ-OAQYLSRUSA-N 430.322 4.321 5 40 IIBB biogenic COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccc2)cc1[N+](=O)[O-] 9539692 ZGCHEJQCPUPVSO-UHFFFAOYSA-N 426.494 4.037 5 40 IIBB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 13165245 GLTIOKDDJQGISY-CMDGGOBGSA-N 435.436 4.020 5 40 IIBB O=C1[C@H]2[C@@H](c3ccccc3Cl)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 102736762 ZZNCQVJBBNCZSD-PWRODBHTSA-N 449.850 4.299 5 40 IIBB O=C(OCc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9449159 ZAEFAAKYQHDFTI-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 9507880 HDUWVQHNPMNCGH-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB CC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])cc1 15161478 APVAAPYSFIDHMU-UHFFFAOYSA-N 446.525 4.329 5 40 IIBB COc1ccc(Cn2ccc3nc4ccn(Cc5ccc(C)cc5)c(=O)c4cc3c2=O)cc1 40398802 JVYSHYDDNSLCFN-UHFFFAOYSA-N 437.499 4.125 5 40 IIBB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)cc1 409221173 LYDIRJGSAIRPSJ-UDWIEESQSA-N 430.420 4.183 5 40 IIBB Cc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)cc1 2246719 HQUJRUSTWREKEG-LJQANCHMSA-N 439.519 4.139 5 40 IIBB O=C(Nc1ccc(Cl)cc1Br)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9090430 ZHEWBDRBHDDJJI-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB O=C1c2ccccc2N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 12561314 OABZZYJNPCDDTP-UGSOOPFHSA-N 432.274 4.103 5 40 IIBB CCc1cccc(CC)c1NC(=O)[C@H](CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222537597 VNIMXSGPGHXVGH-IBGZPJMESA-N 447.557 4.211 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1Cl 2426165 CEKYLVQXENSRLP-UHFFFAOYSA-N 447.926 4.423 5 40 IIBB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C[S@@](=O)C3)c(C)c1 9413764 GJERWXRQLUXZFX-PMERELPUSA-N 444.900 4.065 5 40 IIBB O=C1C[C@@H](c2ccc(F)cc2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21 20671468 ZSYIENPHJQNPFT-HNNXBMFYSA-N 449.467 4.377 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c(C)c1 100980176 PKIPREABKFBABA-ZRBLBEILSA-N 443.459 4.263 5 40 IIBB CC[C@@H](C(=O)N[C@H](CC)c1ccc(C)cc1C)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260504266 FZVHMMRPSKEHIK-RTWAWAEBSA-N 447.557 4.024 5 40 IIBB CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O 409236088 QWBKDTDPQKYVKP-CXUHLZMHSA-N 436.251 4.393 5 40 IIBB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 9581388 LVKGUARUWHAASP-CYBMUJFWSA-N 437.427 4.345 5 40 IIBB COc1ccc(Br)cc1[C@H](CO)N[C@H](C)[C@@H](C)Cc1ccccc1[N+](=O)[O-] 95451051 NIPDUJUCBARQPZ-IYOUNJFTSA-N 437.334 4.256 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1[N+](=O)[O-] 223582126 DFPJHXQOVNLIJV-UHFFFAOYSA-N 444.513 4.071 5 40 IIBB Cc1ccc(NC(=O)C[C@H]2SC(c3ccc(Br)cc3)=NC2=O)c([N+](=O)[O-])c1 9509467 BBTVPTKGWWGIGI-OAHLLOKOSA-N 448.298 4.083 5 40 IIBB C[C@@H](OC(=O)c1ccccc1C(=O)N(C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-] 9703138 RIVTUONBONIVAX-MRXNPFEDSA-N 447.447 4.055 5 40 IIBB Cc1c(O)ccc2c1oc1c(-c3cccc(OCC(N)=O)c3)c3c(O)nn(C(C)C)c3nc12 79484047 SHEAYOUZBOTDJC-UHFFFAOYSA-N 446.463 4.162 5 40 IIBB O=C(Nc1cccc(-c2cnco2)c1)c1cc(I)cc([N+](=O)[O-])c1 95451674 ODRNJLSHQGKSII-UHFFFAOYSA-N 435.177 4.107 5 40 IIBB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])cc1OC 3362623 QVIPSJSCIWIQRU-VIFPVBQESA-N 443.239 4.103 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N12 9465534 QTTJYWUJBQKXDZ-QPXUXIHVSA-N 441.443 4.491 5 40 IIBB CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1F 9509586 BTJHQWKAWCSAQG-OAHLLOKOSA-N 443.859 4.017 5 40 IIBB O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccc([N+](=O)[O-])cc1Cl 10970392 IAFJNUVVEUVGKN-UHFFFAOYSA-N 444.900 4.461 5 40 IIBB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)OCc1ccccc1 13097469 XVGBNZILMADANB-HXUWFJFHSA-N 437.427 4.210 5 40 IIBB CCc1cccc(CC)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc([N+](=O)[O-])cc1 408664403 QPNLTFDKSPQNHC-UHFFFAOYSA-N 441.484 4.010 5 40 IIBB O=C(c1ccccc1Cl)N(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O 408689792 ZBJMFXXSFRQFHS-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 408923948 INERWXZKGGRDOX-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=C1N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1c1ccccc1 409020291 NOFFCPQIBQPGOF-LDADJPATSA-N 446.375 4.393 5 40 IIBB CCCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl 409218473 VMHIRIROLLVYDT-UHFFFAOYSA-N 434.832 4.001 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1(c2ccccc2F)CCCC1 3247723 KAOCWAVGPTWQTP-AWEZNQCLSA-N 430.432 4.125 5 40 IIBB Cc1ccc(-c2csc3nc4c5ccccc5c(NCCN(C)C)nn4c(=O)c23)cc1 3350328 HMRJSTFAQVVLLZ-UHFFFAOYSA-N 429.549 4.406 5 40 IIBB O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 25107322 MXKJMJNYGQHCBN-UHFFFAOYSA-N 442.928 4.330 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(S(=O)(=O)N2CCCCCC2)c1 220005840 ASCJMSUTVODDQI-UHFFFAOYSA-N 437.905 4.065 5 40 IIBB CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 3308259 BCJRSJJRHFJVTB-CHWSQXEVSA-N 432.498 4.364 5 40 IIBB CCOC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc1-c1ccccc1 4427900 NSOOUAHTBOFOBQ-UHFFFAOYSA-N 442.409 4.056 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc2c(n1)[C@]1(C)CC[C@H]2C1(C)C 8435626 MZCHETKOFCDYCU-UPBLURMWSA-N 427.530 4.382 5 40 IIBB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 12917319 NTODJUNHVIEOKD-UHFFFAOYSA-N 430.482 4.098 5 40 IIBB COc1ccc(NC(=O)C[C@@H]2SC(Nc3ccc(Cl)cc3C)=NC2=O)c([N+](=O)[O-])c1 17196743 BNODKUWAGFYKQY-INIZCTEOSA-N 448.888 4.004 5 40 IIBB CC1CCN([C@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852293 HYEOZNWMIREMAS-QGZVFWFLSA-N 439.497 4.486 5 40 IIBB C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 9284610 RRRVQDDCTATQPM-LXKVQUBZSA-N 441.440 4.441 5 40 IIBB Cc1c(C(=O)N2CC(=O)Nc3ccc(F)cc3[C@H]2c2ccc(F)cc2)cccc1[N+](=O)[O-] 9495356 BFIILJLCVGMOGP-JOCHJYFZSA-N 437.402 4.365 5 40 IIBB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1C 9716216 WJKJARDBECMFNE-UHFFFAOYSA-N 427.844 4.463 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 13749026 ARBNQJAWRMSWEV-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=C(O)[C@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 15303637 MDRVSRNVAYIPRD-ZBFHGGJFSA-N 427.265 4.243 5 40 IIBB COc1cc(C(=O)N(C)Cc2cnn(C)c2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 24473368 LGKCDAYEUMDQRC-UHFFFAOYSA-N 430.848 4.055 5 40 IIBB O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(OCCN2CCCC2)cc1 1647518 VIYLUPSCDWSERJ-UHFFFAOYSA-N 431.448 4.023 5 40 IIBB COc1ccc(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c([N+](=O)[O-])c1 12539569 GOCMMIVEAURACQ-UHFFFAOYSA-N 447.403 4.207 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCc2sccc2[C@H]1c1cccs1 12920347 TYRFPTIVPSIUAK-FQEVSTJZSA-N 429.523 4.313 5 40 IIBB O=[N+]([O-])c1cc(-c2nc(-c3ccco3)no2)ccc1N1CCN(Cc2ccccc2)CC1 15833905 FRLFXWYYMMMZKN-UHFFFAOYSA-N 431.452 4.227 5 40 IIBB CCCCC[C@@H](C)NC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 22512523 RVXFBIVEBMXHDY-MRXNPFEDSA-N 433.530 4.023 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 10187792 MBONVJCBRDEDSQ-UHFFFAOYSA-N 431.370 4.384 5 40 IIBB O=C1C[C@H](c2cccs2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21 13634431 DZKQUECZCRKLGM-CYBMUJFWSA-N 437.506 4.299 5 40 IIBB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)o2)cc1 18188726 UPNLLVGXSABCLX-AWEZNQCLSA-N 438.440 4.172 5 40 IIBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1cccc(C(F)(F)F)c1 95470922 ZMSHSOVUCZXLMM-UHFFFAOYSA-N 431.282 4.476 5 40 IIBB C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 222571257 CXRDKVVWWNXDDF-LNHVQRHZSA-N 435.303 4.047 5 40 IIBB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 6446366 DZSTUGQPIUVGOM-UHFFFAOYSA-N 445.504 4.497 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1 8706422 IIFIKHIDGUQKAF-UHFFFAOYSA-N 444.447 4.346 5 40 IIBB CC[C@H](C)NC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23 8878618 STYRDHJEJDJXHE-ZDUSSCGKSA-N 429.476 4.137 5 40 IIBB biogenic COc1ccccc1[C@H]1c2c(oc3c(ccc4ccccc43)c2=O)C(=O)N1CCCN(C)C 11614639 PHFJUQDQKRMZFW-QHCPKHFHSA-N 442.515 4.452 5 40 IIBB COc1ccc(-c2noc(-c3sc(NC(=O)c4ccccc4[N+](=O)[O-])nc3C)n2)cc1 31812840 BQBBZPXJTFWVDJ-UHFFFAOYSA-N 437.437 4.338 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 59418749 OCLSQCMVRCDUIH-ZRDDSIGQSA-N 430.847 4.342 5 40 IIBB C[C@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101529802 YUUYQEFCXFQQEO-JFOHDYCDSA-N 447.333 4.157 5 40 IIBB CCN(CC)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 225563486 LFMFJAFYWUFHKR-UHFFFAOYSA-N 441.528 4.002 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1 2647569 BVQXXXVYYGCFBU-UHFFFAOYSA-N 446.488 4.333 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)c([N+](=O)[O-])c1 17096749 VVRYFSHSJQWSJA-UHFFFAOYSA-N 430.269 4.046 5 40 IIBB O=C1c2cccc3c(NCCO)c([N+](=O)[O-])cc(c23)C(=O)N1c1cccc2ccccc12 95470801 ZOCAAAVXYCDJGB-UHFFFAOYSA-N 427.416 4.106 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@@H]1CCOc2ccccc21 25370621 LKKRAGOEYVSFBZ-GOSISDBHSA-N 431.514 4.095 5 40 IIBB Cc1cc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)ccc1[N+](=O)[O-] 57317230 YFNQNEMMTAFFEU-UHFFFAOYSA-N 431.773 4.075 5 40 IIBB Cc1nc(C)c([C@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 58439033 FGEPOHGLYMRVDZ-BBRMVZONSA-N 434.518 4.111 5 40 IIBB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 222629194 UKCAMEVIVBEHEV-KRWDZBQOSA-N 443.569 4.160 5 40 IIBB CCc1s/c(=N\C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(CC)c1-c1ccc(F)cc1 408561928 LRVHZBIKRUCTAB-XDOYNYLZSA-N 444.444 4.496 5 40 IIBB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408714251 MEMLHDZONCTXIQ-UHFFFAOYSA-N 439.428 4.123 5 40 IIBB COc1ccccc1-n1c(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2nc3ccccc3nc21 2240706 KVBUFLGUKCLKIH-UHFFFAOYSA-N 442.391 4.461 5 40 IIBB COc1ccc(N[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1[N+](=O)[O-] 3111976 ZNTYQOWKKCBIFV-MRXNPFEDSA-N 432.691 4.450 5 40 IIBB Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)n1 3279786 BTGVJIJCMPPMGE-STQMWFEESA-N 449.554 4.172 5 40 IIBB COc1cc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(C)cc1[N+](=O)[O-] 9097022 SSVHYXSLLSDFDQ-UHFFFAOYSA-N 430.432 4.045 5 40 IIBB CC(C)c1ccccc1NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 11521644 QRTOTJNGUCRDCU-SFHVURJKSA-N 447.539 4.416 5 40 IIBB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 14668209 OEKLWNIODZQYHV-UHFFFAOYSA-N 440.477 4.008 5 40 IIBB CC[C@@H](C)c1ccc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 16610517 SDTABXCMXQPYSH-MRXNPFEDSA-N 431.920 4.489 5 40 IIBB O=c1nc2scc3c(=O)oc4c(Br)cc(Br)cc4c3c-2s1 96318920 AGMGFMBPCHKHCN-UHFFFAOYSA-N 445.113 4.454 5 40 IIBB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OC(F)F 106729069 POTBYOZESJTDID-SXGWCWSVSA-N 436.392 4.441 5 40 IIBB O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc12 3624947 RERRORKTYILXSP-UHFFFAOYSA-N 426.406 4.066 5 40 IIBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 225139381 AJKCEPPNEHFNCP-MRXNPFEDSA-N 431.920 4.124 5 40 IIBB Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C1=O 409374051 WWTTWISUJKQRCE-ZKKFKWFVSA-N 444.874 4.433 5 40 IIBB O=C1OC(c2cccc(F)c2)=N/C1=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 1152387 CLJJOXROXISMLM-RGVLZGJSSA-N 432.363 4.298 5 40 IIBB CSc1ccc(C(=O)Nc2ccc(C)c(I)c2)cc1[N+](=O)[O-] 3553897 XRALTSNZYNKZEE-UHFFFAOYSA-N 428.251 4.482 5 40 IIBB CCCCSC(C[C@H](O)[C@@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1)SCCCC 4743047 SQHJTFPCDMQCNV-ROUUACIJSA-N 445.603 4.256 5 40 IIBB Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1[N+](=O)[O-] 8831429 DFYVGEXTUZCEDZ-UHFFFAOYSA-N 448.504 4.211 5 40 IIBB O=C(CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1Oc1ccccc1 12795714 DKRFJTCNSXKXMX-UHFFFAOYSA-N 425.828 4.409 5 40 IIBB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 27906951 YLRFORQHPCEGRU-UHFFFAOYSA-N 425.510 4.284 5 40 IIBB O=C(Cn1ccc2cc([N+](=O)[O-])ccc21)NC[C@H](c1c(F)cccc1Cl)N1CCCC1 58008756 XZKNMXGJCRVWQL-HXUWFJFHSA-N 444.894 4.295 5 40 IIBB Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br 1440313 SMDDJTSKZBBJFC-UHFFFAOYSA-N 433.287 4.128 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc([N+](=O)[O-])cc1)N(c1cccc(C)n1)C3=O 9193231 YBFZSMZNOIEYPC-OAQYLSRUSA-N 427.416 4.463 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220252715 QPIFAZNSOSZWJC-NSHDSACASA-N 446.312 4.003 5 40 IIBB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)F)[C@@H]2C1 409351903 BPKLNGPDTLANID-AKCHCHLHSA-N 441.450 4.439 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccc(C=O)o2)ccc1Cl 409412294 GKKSPCOCOGZCGE-UHFFFAOYSA-N 442.811 4.425 5 40 IIBB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)CC2 12977950 DFXNRGWVXZWFOK-RUZDIDTESA-N 447.491 4.198 5 40 IIBB O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(C4CC4)n3Cc3ccccc3)o2)cc1 13031100 AMZZYEUYLWCKTK-UHFFFAOYSA-N 434.481 4.454 5 40 IIBB C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1cccc(NC(=O)c2ccco2)c1 36398499 WZUWITSYSSPQAZ-CQSZACIVSA-N 425.466 4.237 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223032115 VYYJKOTUZMSARC-JKSUJKDBSA-N 431.920 4.123 5 40 IIBB CCOc1ccc(-c2c(C)s/c(=N\C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2C)cc1 409195328 HPNMNQDZMJMVNN-MRCUWXFGSA-N 442.453 4.018 5 40 IIBB CCCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 1830720 SUSVDPZAASCIHN-QNGOZBTKSA-N 433.464 4.460 5 40 IIBB Cc1cccc(C(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-] 9022307 PNLQZQNCRIEEQE-UHFFFAOYSA-N 432.476 4.398 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)c1 9209802 DSTWPPIUPOZLAE-FQEVSTJZSA-N 431.379 4.294 5 40 IIBB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 9540125 YLJDZPOCVYJIPM-HXUWFJFHSA-N 436.399 4.261 5 40 IIBB COc1ccccc1[C@@H]1c2c(oc3c(ccc4ccccc43)c2=O)C(=O)N1CCCN(C)C 11614640 PHFJUQDQKRMZFW-HSZRJFAPSA-N 442.515 4.452 5 40 IIBB C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12997670 UKFOCXTZHMSKJE-MRXNPFEDSA-N 434.496 4.254 5 40 IIBB Cc1cccc(Nc2nn(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=S)s2)c1 16081823 DFUIHLULRFHYRX-UHFFFAOYSA-N 442.570 4.414 5 40 IIBB CN(Cc1ccccc1N1CCCC1)C(=O)Cn1c2ccccc2c(=O)c2ccccc21 26351804 OFJVNLRNUBFTPC-UHFFFAOYSA-N 425.532 4.414 5 40 IIBB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 223079143 GGYFYSVOGXHNOT-SFTDATJTSA-N 438.509 4.259 5 40 IIBB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408573733 NTVRUAAXHTZNCI-UHFFFAOYSA-N 439.478 4.295 5 40 IIBB CCOC(=O)c1c(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)sc2c1CC[C@@H](C)C2 2601681 ZZDGFKGRTXRORL-GFCCVEGCSA-N 448.545 4.190 5 40 IIBB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(F)cc3[N+](=O)[O-])ccc2n1-c1ccccc1 9198253 QFNFQUUPPFOTMZ-UHFFFAOYSA-N 448.410 4.177 5 40 IIBB Cc1c(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])oc2ccc(Br)cc12 15978263 UMPGWAKRFYOIQD-UHFFFAOYSA-N 433.214 4.207 5 40 IIBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224529082 MBAFSRXELZDQKT-VGOFMYFVSA-N 441.440 4.187 5 40 IIBB Cc1cccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1 408844113 ONYAKNAQWNWVMD-XSFVSMFZSA-N 428.400 4.467 5 40 IIBB Cc1cc2nccc(-c3ccc([N+](=O)[O-])c(CS(=O)(=O)c4ccc(Cl)cc4)c3)n2n1 8762465 RNLJUFGJLNMXJO-UHFFFAOYSA-N 442.884 4.240 5 40 IIBB COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@@H]2[N+](=O)[O-])cc1 8970890 BXQZNEAZIRJQPO-QPXUXIHVSA-N 427.460 4.080 5 40 IIBB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 17101914 WGKFVHQQDXTEJR-UHFFFAOYSA-N 438.311 4.408 5 40 IIBB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 8927822 UXRMGQNURNNTDE-VWLOTQADSA-N 430.460 4.219 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1cccc(OCc2ccccc2)c1 20611742 ZQXNEADQARBCGM-UHFFFAOYSA-N 433.464 4.263 5 40 IIBB O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@@H]23)cc1)c1ccc([N+](=O)[O-])cc1 43965030 MSSWIMGBMKKALD-UGKGYDQZSA-N 437.496 4.268 5 40 IIBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 224668936 JJHGKZXFUBWXJP-HXUWFJFHSA-N 445.947 4.370 5 40 IIBB O=[N+]([O-])c1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(Br)cc2)cc1 1909498 NKGMYDUESQXSJS-FQEVSTJZSA-N 431.310 4.008 5 40 IIBB Cc1c(N[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C 3024221 FEZACCWHDGLZMT-QHCPKHFHSA-N 442.475 4.429 5 40 IIBB O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccccc1Br 3075085 INFOYJYVNQTZMZ-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB CCCc1nc2sc3c(ncn4c(SCC(=O)OCC)nnc34)c2c2c1CCCC2 9461325 JPYZMJWCXLIVMU-UHFFFAOYSA-N 441.582 4.374 5 40 IIBB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCc1ccccc1 16789735 QHARKIWDPAXKEF-JOCHJYFZSA-N 426.428 4.489 5 40 IIBB COc1cccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3cccc(OC)c3)c2Cl)c1 19630667 GWSSILMHFODZIQ-UHFFFAOYSA-N 439.859 4.498 5 40 IIBB Cc1cccc(-c2noc(CN(CC(C)C)C(=O)COc3ccc([N+](=O)[O-])c(C)c3)n2)c1 22257242 IEMISPUJWMUSFG-UHFFFAOYSA-N 438.484 4.325 5 40 IIBB COc1cc(COC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)ccc1OC(F)F 23023667 XGIUYZCZURROIB-UHFFFAOYSA-N 436.411 4.165 5 40 IIBB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 409214903 YMDSRPXNUDJZPE-GZTJUZNOSA-N 430.438 4.234 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ncnc2sc(-c3ccccc3)cc12 9125938 ANNRKZLCFZJATJ-UHFFFAOYSA-N 436.449 4.293 5 40 IIBB O=C(CN(Cc1ccco1)C(=O)c1ccc([N+](=O)[O-])o1)Nc1ccccc1C(F)(F)F 9544996 CZUGWJIFHPCYEO-UHFFFAOYSA-N 437.330 4.081 5 40 IIBB Cc1c(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)cccc1[N+](=O)[O-] 22499444 DFHZLHOWJACQPW-UHFFFAOYSA-N 432.411 4.302 5 40 IIBB Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 245265006 FNXCQDPRDGOYML-CYFREDJKSA-N 447.491 4.355 5 40 IIBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2C)cc1 409029028 XNDQCACNDRRYKA-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB Cc1ccc(-c2csc(NC(=O)CCC(=O)OCc3ccccc3[N+](=O)[O-])n2)cc1 409180044 UTLATXWDHAGRGB-UHFFFAOYSA-N 425.466 4.489 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21)c1ccccc1[N+](=O)[O-] 8769269 UQAKJXWXCBKXAU-QHCPKHFHSA-N 436.851 4.256 5 40 IIBB Cc1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c([N+](=O)[O-])n1 8861972 CULBRFJSBLJLKL-UHFFFAOYSA-N 429.436 4.168 5 40 IIBB CCCn1nc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc3cccc(C)c3nc21 9187811 XJJCKNNFVOSDHE-UHFFFAOYSA-N 425.470 4.012 5 40 IIBB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)Cn2cc([N+](=O)[O-])cn2)c1 13003284 RNJNZDBXSCUNLL-UHFFFAOYSA-N 436.346 4.250 5 40 IIBB O=C1C[C@@H](c2cccs2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21 13634427 DZKQUECZCRKLGM-ZDUSSCGKSA-N 437.506 4.299 5 40 IIBB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)COc1ccccc1[N+](=O)[O-])CC2 16002235 AFRIZTVORZPATQ-RUZDIDTESA-N 448.475 4.165 5 40 IIBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 225137211 NQPXYSQOXXYZNE-HZPDHXFCSA-N 431.920 4.123 5 40 IIBB COC(=O)c1ccc(COc2ccccc2/C=C/c2ncc([N+](=O)[O-])cc2C(=O)O)cc1 9244651 KXGMCROPTIIBGI-ZHACJKMWSA-N 434.404 4.224 5 40 IIBB C[C@@H]1CCc2sc3c(c2C1)c1ncnn1c1nnc(SCC(=O)c2ccccc2)n31 9292204 OMADAUZCPFMPOT-GFCCVEGCSA-N 434.550 4.087 5 40 IIBB C[C@@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1cccc([N+](=O)[O-])c1 9469672 MVUGHORMBYBHDU-OAHLLOKOSA-N 442.431 4.389 5 40 IIBB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])n1 19929203 HAGKMFDADBVVLG-UHFFFAOYSA-N 433.877 4.081 5 40 IIBB CCCCC[C@H](C)NC(=O)Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 22512528 RVXFBIVEBMXHDY-INIZCTEOSA-N 433.530 4.023 5 40 IIBB C[C@@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2 101529815 YUUYQEFCXFQQEO-ODVANORSSA-N 447.333 4.157 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 103718754 DAZQBHVKWRYSKA-JTQLQIEISA-N 427.766 4.259 5 40 IIBB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)ccc1[N+](=O)[O-] 224538559 LNONJCUYBBIRSL-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2)cc1 408581004 FWOOSVLZCSQPLN-UHFFFAOYSA-N 440.481 4.108 5 40 IIBB COc1ccc2nccc(/C=C3\[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CCN3CC4)c2c1 1719820 HLNANWMLDWVFBH-AKKXDVJXSA-N 445.475 4.444 5 40 IIBB CCCCOC(=O)c1ccc(-n2c3nc(=O)n(CCCC)c(=O)c-3cc3ccccc32)cc1 9779972 ZVBVWAGKEAPLQE-UHFFFAOYSA-N 445.519 4.409 5 40 IIBB O=C(O)[C@H]1CS[C@H](c2cc([N+](=O)[O-])ccc2OCc2c(Cl)cccc2Cl)N1 12428391 AKOMSGJNEOMXLN-GDBMZVCRSA-N 429.281 4.269 5 40 IIBB O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 84507321 ZBHDUSLNSCVOLT-GOSISDBHSA-N 430.461 4.040 5 40 IIBB CC[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220695056 NXVOZOZGLAZHSN-INIZCTEOSA-N 446.312 4.085 5 40 IIBB CCN(CC)c1cc2oc(=O)cc(C)c2cc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1600336 GEMNJEVJDBZWPO-UHFFFAOYSA-N 440.412 4.016 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 3283587 HGXXZCSNJCJGEC-QPJJXVBHSA-N 443.305 4.237 5 40 IIBB COc1cc(NC(=O)COc2ccc3[nH]c4ccccc4c(=O)c3c2)c(OC)cc1Cl 12521528 FWAJNVXZJHJKSJ-UHFFFAOYSA-N 438.867 4.369 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1c(C)cccc1C(C)C)S(C)(=O)=O 220389812 PKPROBORNMOOCH-MRXNPFEDSA-N 433.530 4.128 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cc1 222546514 PIKDHTPRWKYEQH-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 13591994 LXLYGQMNQNVYNM-TVPUMLRDSA-N 443.459 4.096 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2Br)o1 13635714 FAUPFKIJODXCHX-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C 13870613 HEFLIVJBGOAMCH-LBPRGKRZSA-N 447.904 4.248 5 40 IIBB COc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1[N+](=O)[O-] 57254347 PGSRYBJFQNIODI-UHFFFAOYSA-N 446.507 4.178 5 40 IIBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223032172 VYYJKOTUZMSARC-CVEARBPZSA-N 431.920 4.123 5 40 IIBB O=c1c2c(nc(SCc3ccc([N+](=O)[O-])cc3)n1CCc1ccccc1)CCS2 12140522 XXDGHYLRZCGZGS-UHFFFAOYSA-N 425.535 4.335 5 40 IIBB O=C(COC(=O)CCCOc1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1 12647688 IBYDHHXNZQKSRQ-UHFFFAOYSA-N 427.240 4.243 5 40 IIBB C[C@@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 12649786 XCHVQHMVYKGPKH-LLVKDONJSA-N 433.873 4.361 5 40 IIBB O=C1C[C@@H](c2cccs2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 13634409 WLRMVTUDHFVMEK-ZDUSSCGKSA-N 437.506 4.299 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3Cl)[C@@H]2C(=O)N1c1ccccc1 101135659 KFNBYDOZONUQFI-ACRUOGEOSA-N 449.850 4.299 5 40 IIBB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccccc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222529663 KYRUKGDYAIDKRX-SFTDATJTSA-N 447.557 4.043 5 40 IIBB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 223079067 YYJHMHJOQHUCDQ-NHCUHLMSSA-N 438.509 4.259 5 40 IIBB C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccncc1 8792190 VPRJVVRSQGGNKJ-MRXNPFEDSA-N 448.482 4.071 5 40 IIBB biogenic Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(C[C@@H]1CCCO1)C3=O 9359289 NVDSPUKWHDYOCA-LAUBAEHRSA-N 434.448 4.042 5 40 IIBB CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)Sc2c1nc(-c1ccc(C)cc1)n2C(C)=O 16777640 LBHKGHNQCUYQHZ-UHFFFAOYSA-N 435.465 4.247 5 40 IIBB Cc1cccc(-c2n[nH]c(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)n2)c1 19927261 HGDKATOYAWVTAX-UHFFFAOYSA-N 433.287 4.426 5 40 IIBB O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1cccc(Cl)c1 59503323 IAQOCUIOGPLLCD-CAZKKTPXSA-N 430.847 4.125 5 40 IIBB O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 107871425 ZANYOOJEJWJLRF-UHFFFAOYSA-N 442.947 4.130 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1 8902402 NVUVOCJRLLTDJM-UHFFFAOYSA-N 433.464 4.263 5 40 IIBB CC[C@H](C)c1ccc(OCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 17097732 JMWNHDPCEFBNFN-INIZCTEOSA-N 431.920 4.489 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC[C@H]3CCN(C(C)C)C3)c([N+](=O)[O-])c2)c(C)c1 58161595 IQZRWQBIZVVSEL-GOSISDBHSA-N 446.573 4.155 5 40 IIBB CC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222517177 KZPRHBDQUJYKQU-INIZCTEOSA-N 446.312 4.085 5 40 IIBB CC(=O)Nc1cccc(Oc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])c1 15166408 FQPBEZAOTFAANB-GJZGRUSLSA-N 447.513 4.012 5 40 IIBB COc1ccccc1N1CCN(c2ccc(-c3nc(-c4ccco4)no3)cc2[N+](=O)[O-])CC1 15833908 UDMDNSLKMIPZMV-UHFFFAOYSA-N 447.451 4.240 5 40 IIBB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)o1 19929286 KQNCJYXSCLNUQF-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB Cc1nc(C)c([C@@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 58439035 FGEPOHGLYMRVDZ-CZUORRHYSA-N 434.518 4.111 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1cc(C)cc(C)c1)S(C)(=O)=O 220573896 SOMBLLHJKKGMPF-SFHVURJKSA-N 439.921 4.048 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc(C(C)C)cc1)S(C)(=O)=O 222372236 UJZNQGIPRKCWRS-UHFFFAOYSA-N 433.530 4.212 5 40 IIBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 225073086 MFLNOLHPLQOUNX-OAQYLSRUSA-N 443.569 4.162 5 40 IIBB CCOC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 408732370 QHJFECUEIUXVIY-KRWDZBQOSA-N 435.889 4.206 5 40 IIBB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3Br)o2)c1 13372499 VPODCTFHRKMDDH-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB C[C@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C 13870617 ZMOHGOWYBYJUJV-LBPRGKRZSA-N 447.904 4.248 5 40 IIBB O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 100456432 LCQJGQPCWRITIL-UHFFFAOYSA-N 434.408 4.327 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)cnc32)cc1C 8834533 POBXANPORQCHEO-GOSISDBHSA-N 425.492 4.079 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1C[C@H]1CCCO1 9185532 QTTZWQUJQJEZAK-DNVCBOLYSA-N 440.839 4.079 5 40 IIBB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 27305144 YQCGBBJVFGNMLE-UHFFFAOYSA-N 432.914 4.427 5 40 IIBB CN(C)c1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@H]2C(=O)c2ccccc2)cc1 248059920 PRAVMSFPXRPZKR-OJJQZRKESA-N 440.503 4.137 5 40 IIBB O=C1S/C(=C/c2cccc(Br)c2)C(=O)N1CNc1cccc([N+](=O)[O-])c1 408719723 PNSYLLOZBUAIDJ-OVCLIPMQSA-N 434.271 4.463 5 40 IIBB Cc1c(O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc2c1oc(=O)c1ccccc12 8997177 NHBRJLRLHPKCMM-IBGZPJMESA-N 442.515 4.371 5 40 IIBB Cc1c(O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)ccc2c1oc(=O)c1ccccc12 8997178 NHBRJLRLHPKCMM-LJQANCHMSA-N 442.515 4.371 5 40 IIBB O=C1c2cccc3c(Nc4ccccc4Cl)c([N+](=O)[O-])cc(c23)C(=O)N1CCCO 408992379 AUFXJLGCFZISPM-UHFFFAOYSA-N 425.828 4.123 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1 17101327 GEZRQISJVNTLQJ-UHFFFAOYSA-N 437.477 4.309 5 40 IIBB C[C@H]1CCCN(Cc2csc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)n2)C1 28682769 MTKZHEOLKUGNLQ-INIZCTEOSA-N 443.573 4.138 5 40 IIBB Cc1ccc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1 408847340 VDHKMAZVZBZBTJ-XSFVSMFZSA-N 428.400 4.467 5 40 IIBB C[N+]1(CCO)CC[N+](C)(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 1705061 JHARLDHKTVDEEO-UHFFFAOYSA-N 434.049 4.232 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(Cl)c1 2412948 FZLJZRRYLZUGRC-UHFFFAOYSA-N 433.899 4.364 5 40 IIBB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 9090411 GRFNCMCJJARKOB-IRLDBZIGSA-N 434.540 4.342 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC 9158269 FOGIJMIOARCRSD-CQSZACIVSA-N 429.480 4.272 5 40 IIBB COc1ccc(-c2nc3ccccc3c(=O)n2CCCOc2ccc([N+](=O)[O-])cc2)cc1 9428139 BIRPDSIQLDOUPC-UHFFFAOYSA-N 431.448 4.449 5 40 IIBB Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c([N+](=O)[O-])n1 9510068 GFQYKFQVFAOZOW-KRWDZBQOSA-N 440.843 4.301 5 40 IIBB O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Nc1ccccc1-c1nnc2n1CCCCC2 12521257 UBXZJCXBCXPEQZ-UHFFFAOYSA-N 447.904 4.034 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1[N+](=O)[O-] 17101317 AVTIWGMOSYLXDP-UHFFFAOYSA-N 437.477 4.309 5 40 IIBB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)o2)cc1 18188724 UPNLLVGXSABCLX-CQSZACIVSA-N 438.440 4.172 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(c2nc3c(Cl)cccc3s2)CC1 10166323 GUCUHSQUXLGSKZ-BQYQJAHWSA-N 428.901 4.220 5 40 IIBB CC(C)COc1cccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1 17096977 YVWZXXSZGQOYQY-UHFFFAOYSA-N 430.511 4.366 5 40 IIBB O=C(CSCc1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408563045 IBEWGXCKGWOADA-UHFFFAOYSA-N 439.459 4.196 5 40 IIBB COc1ccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-] 408673544 STZUJFCORLRCIC-UHFFFAOYSA-N 448.859 4.100 5 40 IIBB CCOc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1 2226734 XCUPBZSRVVHNQN-UHFFFAOYSA-N 447.451 4.053 5 40 IIBB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COc2ccc([N+](=O)[O-])cc2)cc1 12624605 BTPYDEYGFYHLNG-HSZRJFAPSA-N 431.448 4.360 5 40 IIBB O=C(CCNc1ccccc1[N+](=O)[O-])NCCSc1ncc(C(F)(F)F)cc1Cl 32891672 ZQVFUOVZDICJKP-UHFFFAOYSA-N 448.854 4.373 5 40 IIBB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1[N+](=O)[O-] 408647826 XOXIAKPGWFQVNO-AWEZNQCLSA-N 446.301 4.274 5 40 IIBB COc1cc2c(cc1C)-c1nc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)sc1CC2 409055275 YGTVAUAXFJCBOS-UHFFFAOYSA-N 425.466 4.395 5 40 IIBB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 6177172 PDEUCPNEIMKPHL-HNNXBMFYSA-N 446.492 4.357 5 40 IIBB CCc1ccccc1NC(=O)c1c(N)c(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccccc12 9316876 PTGBGSLBOPPCMG-UHFFFAOYSA-N 428.448 4.475 5 40 IIBB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(F)c([N+](=O)[O-])c1 16899409 CDJIJCWVUSCUAA-CQSZACIVSA-N 429.351 4.194 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 35808615 KREHSFWSVJADLV-AYPBNUJASA-N 433.489 4.032 5 40 IIBB CC(C)Oc1ccc([N+](=O)[O-])cc1CN[C@@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 97162201 IJWIYPLJLRRDLS-SFHVURJKSA-N 435.406 4.398 5 40 IIBB Cc1cccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@@H](C)C(=O)NC(C)C)c1 225497689 WQGVITLTFCLEDV-SFHVURJKSA-N 443.569 4.078 5 40 IIBB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)c1 408907269 NTXONVGHKWHSRT-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1 409322985 MFQQIYLFZUNAQR-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB COc1ccc(Cn2c(-c3ccc(F)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2345249 NEEUZDJYSAMOSF-UHFFFAOYSA-N 441.462 4.111 5 40 IIBB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 9704886 KJZFDTVFHIZKPZ-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)c2)cc1 10356892 XTXIZVMEBPFOFL-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC1=C(C(=O)Nc2cc(C)ccc2C)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 12377825 YRFSSPAZSOBWIH-GOSISDBHSA-N 430.917 4.297 5 40 IIBB COc1ccc(-c2nn(Cn3ccc([N+](=O)[O-])n3)c(-c3ccc(OC)cc3)c2Cl)cc1 13960616 OGYZRLRPEAMMNW-UHFFFAOYSA-N 439.859 4.498 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)cc1 2424648 VAOCQXVNMKEQSO-UHFFFAOYSA-N 431.471 4.158 5 40 IIBB O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(C(F)(F)F)c1 3044912 DJRYTRIRYDOGSE-UHFFFAOYSA-N 431.282 4.476 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 9231887 LBACXXBXPUFCEJ-JTQLQIEISA-N 438.665 4.002 5 40 IIBB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc1 9506977 CATWFWAFODLHBI-UHFFFAOYSA-N 447.447 4.205 5 40 IIBB COc1ccc(-c2nnc(SCc3cc(=O)oc4ccc5ccccc5c34)n2N)cc1 3406061 HGQITXLGESDIAZ-UHFFFAOYSA-N 430.489 4.219 5 40 IIBB O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Br 9662151 QAELEOGAQWANDC-UHFFFAOYSA-N 432.318 4.251 5 40 IIBB C[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2C(N)=O)C1 13101876 YQPDOOHWTYNGJD-ZDUSSCGKSA-N 442.541 4.123 5 40 IIBB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCc1ccccc1[N+](=O)[O-] 13856341 LJZCTWSYSQWJRT-UHFFFAOYSA-N 431.905 4.333 5 40 IIBB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COc1ccccc1[N+](=O)[O-])CC2 16002234 AFRIZTVORZPATQ-VWLOTQADSA-N 448.475 4.165 5 40 IIBB CC(C)c1ccc(-n2nc3ccc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc3n2)cc1 20610688 OPGHGKNBIJBLOD-UHFFFAOYSA-N 431.452 4.470 5 40 IIBB C[N+](C)(CCCNC(=O)C1=CN(Cc2ccccc2)/C(=C/N=O)C=C1)Cc1ccccc1 38160780 LPUDKTVHQLCPJS-XIEYBQDHSA-O 431.560 4.333 5 40 IIBB Cc1nc([N+](=O)[O-])cn1CC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F 72293332 LRWSJLCLSNBTJR-UHFFFAOYSA-N 442.341 4.412 5 40 IIBB CSc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] 89496595 FSROWAFEPMQLMH-UHFFFAOYSA-N 449.554 4.134 5 40 IIBB O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 1411738 MHDULFYYEVEGMR-UHFFFAOYSA-N 447.270 4.139 5 40 IIBB CC(C)Cc1ccc(C(=O)C2CCN(C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 58934320 RPLWDOWPDATXSK-QHCPKHFHSA-N 440.540 4.128 5 40 IIBB Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccc([N+](=O)[O-])c1 409128391 ONTIMOMHNVPDSA-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 3270152 MQOJJMZBMTXZHW-UHFFFAOYSA-N 438.145 4.111 5 40 IIBB Cc1ccc([N+](=O)[O-])c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1C 7614266 ULOIMQMMQMGKSF-SFHVURJKSA-N 425.485 4.149 5 40 IIBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2ccccc2c1 8684592 CBYFCNKXKCTZAB-UHFFFAOYSA-N 439.474 4.290 5 40 IIBB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc12 12141015 DTLVQVCKPAHKLW-UHFFFAOYSA-N 428.514 4.120 5 40 IIBB CN(C)CC(C)(C)CNc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] 13063227 WQFJUNQWDGUXKF-UHFFFAOYSA-N 440.953 4.049 5 40 IIBB COC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)Nc2cccc([N+](=O)[O-])c2)c1C 13424277 QFKLVBLCSJGMAB-UHFFFAOYSA-N 445.478 4.317 5 40 IIBB Cc1cccc2c(=O)c3c(O)cc(OC(=O)[C@@H](C)NC(=O)OCc4ccccc4)cc3oc12 13577095 ITWWSBBEMFOBHF-OAHLLOKOSA-N 447.443 4.181 5 40 IIBB CC(C)(C)n1nc(C2CC2)cc1C(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 48355895 LQDWIRUINREGTH-UHFFFAOYSA-N 439.438 4.284 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1 102763616 QZSZKPFFTURYGA-HBMCJLEFSA-N 449.850 4.299 5 40 IIBB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O)n[nH]1 408631762 LFTZQNZKQGNSOE-NVNXTCNLSA-N 432.845 4.260 5 40 IIBB O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1 409100865 XAGYQNMVPDTNRK-UNOMPAQXSA-N 449.444 4.320 5 40 IIBB C[C@H](OC(=O)CCCOc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 8878192 MCERDUATODMXIB-ZDUSSCGKSA-N 440.374 4.343 5 40 IIBB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCc2nc3ccccc3c3ccccc23)cc1 9127268 NIIDDOCKNGOOKA-CCEZHUSRSA-N 446.528 4.330 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Cl)n1C 9384481 AMUGBLGDKKNVCS-NSHDSACASA-N 447.904 4.172 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1nncs1 11614294 HQIKSAFJDLQLCK-GOEBONIOSA-N 439.836 4.318 5 40 IIBB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c([N+](=O)[O-])c3)o2)c1 12674967 DNSHFJACZQHNTM-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB CN(c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 13149129 QPFQUWJASKZONM-UHFFFAOYSA-N 446.868 4.293 5 40 IIBB CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 907675 DTYHCIHFMVHADL-UHFFFAOYSA-N 440.529 4.166 5 40 IIBB CCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C)c1C 2601655 NTOQGOJRPFEZFB-UHFFFAOYSA-N 428.898 4.027 5 40 IIBB COC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)cc1 8871124 NDPLHLJYRQREOA-UHFFFAOYSA-N 441.491 4.116 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 13646135 USSFWXSVRRDCIU-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=[N+]([O-])c1nn(-c2ccc(Cl)cc2)[n+]([O-])c1Nc1ccc(Cl)c(C(F)(F)F)c1 16429857 AACDKUUUGVQNOA-UHFFFAOYSA-N 434.161 4.483 5 40 IIBB CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 19645374 MJQORYODIDFMLT-UHFFFAOYSA-N 446.891 4.076 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102751641 RTJLZRYWKMSIAW-DNVJHFABSA-N 443.459 4.263 5 40 IIBB Cc1cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccccc3F)cc2)ccc1[N+](=O)[O-] 13137138 UKVSEQUPMSZRJA-UHFFFAOYSA-N 444.440 4.087 5 40 IIBB O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32747561 XKPKXUSNVMONFV-IBGZPJMESA-N 425.485 4.312 5 40 IIBB O=C(O)/C=C\c1ccc(Nc2ncnc(Nc3cccc(/C=C\C(=O)O)c3)c2[N+](=O)[O-])cc1 33633960 OZTCKJXMOSQMME-SQXCDDPUSA-N 447.407 4.068 5 40 IIBB COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CCC(C)(C)O)OC(C)(C)CC4 71281093 QEERGWNVXZILOR-UHFFFAOYSA-N 428.481 4.173 5 40 IIBB endogenous,in-man Cc1c(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cccc1[N+](=O)[O-] 8706428 KPUUDGADCBCUMZ-UHFFFAOYSA-N 444.447 4.346 5 40 IIBB CCC[C@@H]1N(C)c2ccc([N+](=O)[O-])cc2C[C@@]12C(=O)N(c1ccc(F)cc1)C(=O)N=C2O 8974596 GTAWYQXMOVFEOI-PGRDOPGGSA-N 440.431 4.005 5 40 IIBB O=C(COC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)Nc1ccc(F)cc1F 9335155 OWOYKEIWHHOKAX-UHFFFAOYSA-N 433.411 4.049 5 40 IIBB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 14668293 UVPQEXSXWWNVEN-UHFFFAOYSA-N 449.488 4.480 5 40 IIBB O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc2C1)c1ccc(Cl)c([N+](=O)[O-])c1 22906615 FKHHEIPWKMVUPH-QFIPXVFZSA-N 436.899 4.173 5 40 IIBB Cc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)c1 2256760 DIRVSFQREUCJOY-SFHVURJKSA-N 425.492 4.079 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N[C@@H]1CCSc2c(F)cccc21 9368388 STJKATKEOHCIPN-MRXNPFEDSA-N 437.518 4.167 5 40 IIBB Cc1ccc(C(=O)N[C@H](c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)C(C)C)cc1 35225392 GADMCWPARRKDSX-IBGZPJMESA-N 439.541 4.451 5 40 IIBB Cc1nn(Cc2ccc(C(=O)Nc3nc(-c4ccccc4)ns3)cc2)c(C)c1[N+](=O)[O-] 40122712 UEGPFTTUHSKQAL-UHFFFAOYSA-N 434.481 4.227 5 40 IIBB Cc1c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-] 57547001 AVYVZESLDWOPCD-UHFFFAOYSA-N 430.508 4.478 5 40 IIBB COc1ccc(C2=N/C(=C/c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 83260750 KAPYUIJRDAFPNE-XSFVSMFZSA-N 444.399 4.167 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2ncn1Cc1ccccc1Cl 2246485 JFHYACZARHBIGK-INIZCTEOSA-N 445.910 4.175 5 40 IIBB CCOc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCCOC)c(C)nc32)cc1 2293039 MEICYQFYODCART-UHFFFAOYSA-N 443.507 4.027 5 40 IIBB CCc1nc2c(c(=O)n1CCCOC)c1nc3ccccc3nc1n2-c1cccc(C)c1 2307852 YMAUBSHRPNVVNU-UHFFFAOYSA-N 427.508 4.191 5 40 IIBB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl 9660488 ALWBCKYNNCZGFK-UHFFFAOYSA-N 449.854 4.211 5 40 IIBB O=C(Cn1nnc2ccccc2c1=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 24522928 VLWJSSYSNZGBPZ-UHFFFAOYSA-N 436.811 4.028 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1 408584327 ODXBUPQYCSCQSR-UHFFFAOYSA-N 432.502 4.112 5 40 IIBB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CNc2ccc(F)c([N+](=O)[O-])c2)cc1 9508854 HLMXZXJGZCJENC-UHFFFAOYSA-N 436.443 4.023 5 40 IIBB COc1c(C)cccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCC(C)(C)C)c2)CC1 16362336 MJCQMWCAFLOAQE-UHFFFAOYSA-N 440.544 4.332 5 40 IIBB COCCN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 409138736 HFYZAUUDKFTYOQ-UDWIEESQSA-N 437.477 4.281 5 40 IIBB CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)c(OC)c1 2448960 PTQGKFJJJVTUFF-UHFFFAOYSA-N 429.480 4.019 5 40 IIBB O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8902505 HOWHYFPHWZYAHP-JXMROGBWSA-N 437.427 4.482 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009761 IONQTHATRPTBCT-UHFFFAOYSA-N 437.886 4.363 5 40 IIBB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 11185791 LFCDDGXYQIYTCH-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 14326466 KVDUAEYZMMVMIF-UHFFFAOYSA-N 443.447 4.187 5 40 IIBB Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 17723622 UEWFDSYOPMVXMZ-BDTNDASRSA-N 447.422 4.093 5 40 IIBB C[C@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cccc([N+](=O)[O-])c1 21674067 UCGAHJSAWUBSDA-INIZCTEOSA-N 429.432 4.271 5 40 IIBB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 33619313 LMGVBMGEVIWZDG-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB Cc1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)ccc(Br)c1Cl 408665441 LVYMHZXZBVNVEV-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 8685364 GCOMVJNGSPUKLN-UHFFFAOYSA-N 446.435 4.085 5 40 IIBB aggregator C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9643542 QUNDQVPYUAQCGS-SNVBAGLBSA-N 439.409 4.277 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 10187907 FIYSJNREWWHLDX-UHFFFAOYSA-N 431.370 4.384 5 40 IIBB Cc1ccc2nc(NC(=O)C34C[C@@H]5C[C@H](C3)CC(n3cnc([N+](=O)[O-])n3)(C5)C4)sc2c1 17136231 PGQBAXISTLVJQF-ZXPDZVFASA-N 438.513 4.039 5 40 IIBB O=[N+]([O-])c1c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn12 22095989 MMZOXPQJCIIZGX-UHFFFAOYSA-N 449.461 4.432 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1cc(Cl)ccc1Cl)c1cccc([N+](=O)[O-])c1 222686082 YQGILPRDFBFZAO-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224183119 OTEQXLPUKQHXNO-OAQYLSRUSA-N 443.569 4.080 5 40 IIBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 225196189 GLTBWQBTTKPFCP-LJQANCHMSA-N 431.920 4.124 5 40 IIBB COc1cc2c(cc1OC)C[N@+](C)(C[C@H](C)OC[C@@H]1CCC[N@+]3(C)CCCC[C@H]13)CC2 247636300 DQIWXFKZQSJBGC-BMRDNESYSA-N 432.649 4.021 5 40 IIBB COc1cc2c(cc1OC)C[N@+](C)(C[C@H](C)OC[C@@H]1CCC[N@@+]3(C)CCCC[C@@H]13)CC2 247636306 DQIWXFKZQSJBGC-MGDIXTJJSA-N 432.649 4.021 5 40 IIBB CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccccc1Cl 409151620 CPAIXRSNJKVPFT-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 6142083 YVNJZFCILHTZML-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)cc1C 8997432 KVYBYIFQRASPDM-IBGZPJMESA-N 439.519 4.388 5 40 IIBB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 9090412 GRFNCMCJJARKOB-UNMCSNQZSA-N 434.540 4.342 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 18142472 PKIPREABKFBABA-ZLNRFVROSA-N 443.459 4.263 5 40 IIBB COc1cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc(OC)c1OC 408573686 UBPPOOJYGIAQDD-IBGZPJMESA-N 444.513 4.020 5 40 IIBB Cc1ccccc1CN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1)S(C)(=O)=O 409175579 ZYTLEADQOIWJDJ-UHFFFAOYSA-N 439.493 4.122 5 40 IIBB O=C(CSc1nnc(COc2ccccc2Cl)o1)Nc1cc([N+](=O)[O-])ccc1F 9440177 YPRUZQSXFYQCRW-UHFFFAOYSA-N 438.824 4.080 5 40 IIBB Cc1ccc(NC(=O)C[C@@H]2SC(c3ccc(Br)cc3)=NC2=O)c([N+](=O)[O-])c1 9509468 BBTVPTKGWWGIGI-HNNXBMFYSA-N 448.298 4.083 5 40 IIBB Cc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)ccc1[N+](=O)[O-] 4090472 NQUPPXPUTNSOEP-UHFFFAOYSA-N 434.477 4.282 5 40 IIBB C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1cccnc1 8792343 ZYLBZLASXLKLMM-MRXNPFEDSA-N 448.482 4.071 5 40 IIBB biogenic COc1cc(NC(=O)CSc2nnc(Nc3ccccc3)s2)c(C)cc1[N+](=O)[O-] 16043666 FAYFWGIOSMRAGF-UHFFFAOYSA-N 431.499 4.238 5 40 IIBB COc1ccc(Br)cc1[C@H](CO)N[C@@H](C)[C@@H](C)Cc1ccccc1[N+](=O)[O-] 95451053 NIPDUJUCBARQPZ-DEYYWGMASA-N 437.334 4.256 5 40 IIBB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224669227 QMXJOYWTVTWJMK-GOSISDBHSA-N 443.569 4.080 5 40 IIBB Cc1ccc(CN(C(=O)Cc2ccccc2[N+](=O)[O-])[C@@H](C)C(=O)NC2CCCCC2)cc1 224734653 CQIBCFGXOLOULR-IBGZPJMESA-N 437.540 4.312 5 40 IIBB CCOc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1NC(=O)c1ccccc1 408555855 HBXWCKDPHHDXLP-UHFFFAOYSA-N 441.465 4.047 5 40 IIBB Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cccc1[N+](=O)[O-] 14271243 GMKLROXYRQRFLZ-UHFFFAOYSA-N 448.504 4.211 5 40 IIBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1 224529014 BCTLSSXDGAZOFL-MDWZMJQESA-N 441.440 4.187 5 40 IIBB Cc1ccc(Cn2c(C)nc3c(c2=O)c2nc4ccccc4nc2n3C[C@H]2CCCO2)cc1 2256848 CQXNVLUTRCWARU-LJQANCHMSA-N 439.519 4.139 5 40 IIBB CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1OC 6878530 NPPYHLHUJMVMPG-ZDUSSCGKSA-N 427.486 4.001 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10314944 RZUQIAWWYWJCFN-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCc2cc(=O)oc3ccc4ccccc4c23)c1 20883657 FORNXEOLRCWXEB-UHFFFAOYSA-N 444.443 4.220 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102737711 UEWFDSYOPMVXMZ-BHIFYINESA-N 447.422 4.093 5 40 IIBB O=C(OCC(=O)c1cccs1)c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 409172476 IULWRCGCYALUAI-UHFFFAOYSA-N 428.378 4.397 5 40 IIBB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc([N+](=O)[O-])c1 1312475 YOOFYTSTNYPFKN-UHFFFAOYSA-N 438.431 4.341 5 40 IIBB CCOC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc2c1CCCCC2 2091848 XHDWIANYVFLUNT-UHFFFAOYSA-N 433.442 4.262 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10336122 FBZMGPKWMAXXAU-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB CCCCC(=O)Oc1c(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)nn1-c1ccccc1 17269887 DUHGJOYUUFPGCX-UHFFFAOYSA-N 443.481 4.017 5 40 IIBB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 59503321 IAQOCUIOGPLLCD-YQORSWRPSA-N 430.847 4.125 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1[N+](=O)[O-] 409164905 PLLVPPGSEOBNEO-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB O=C(O)[C@H]1CS[C@@H](c2cc([N+](=O)[O-])ccc2OCc2c(Cl)cccc2Cl)N1 4482218 AKOMSGJNEOMXLN-ZBFHGGJFSA-N 429.281 4.269 5 40 IIBB O=C(Nc1ccc(C(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1)c1ccc([N+](=O)[O-])cc1 26465382 MSSWIMGBMKKALD-SIKLNZKXSA-N 437.496 4.268 5 40 IIBB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)c([N+](=O)[O-])cc1OC 409038666 QAGGXGLVKXRETG-ODLFYWEKSA-N 444.465 4.036 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc(Cl)c1 9331621 NFJLOKYKERBPCB-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(OCc2csc(-c3ccccc3)n2)c([N+](=O)[O-])c1 9465671 IWWJBXIOAQBUDQ-UHFFFAOYSA-N 447.538 4.328 5 40 IIBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nnc1-c1cccc(Cl)c1 9823216 DLVGEPIUVGDMKO-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1nc(Sc2ccc(S(=O)(=O)NC3CCC(C)CC3)cc2[N+](=O)[O-])oc1C 12856072 FQOFFBLBBGHMKZ-UHFFFAOYSA-N 425.532 4.208 5 40 IIBB Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1 13132077 RPMVMKKNUCDSPX-UHFFFAOYSA-N 431.495 4.095 5 40 IIBB COc1cc2sc(NC(=S)NC(=O)c3ccc(C)c([N+](=O)[O-])c3)nc2cc1Cl 17100848 PMXSULSGGLSLCG-UHFFFAOYSA-N 436.902 4.302 5 40 IIBB CCN(CC)Cc1ccccc1CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21 24716146 WSOWCTVZEXGDKW-UHFFFAOYSA-N 427.548 4.313 5 40 IIBB CSc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C(=O)N1CCCCC1 26116535 PIJFRYWIYRRTKT-UHFFFAOYSA-N 449.554 4.052 5 40 IIBB COc1cc(/C=C/C(=O)NCCCOC2CCCCC2)c([N+](=O)[O-])cc1OC(F)F 32906381 XSRDABSMRJFHAG-CMDGGOBGSA-N 428.432 4.074 5 40 IIBB CC[C@@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222524567 DNKSNISVECADFD-INIZCTEOSA-N 446.312 4.085 5 40 IIBB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 222787325 AMNLYLRSHJWVJZ-HNNXBMFYSA-N 431.920 4.123 5 40 IIBB C[C@H]1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1c(F)cccc1F 1385980 ZSXAWCYOMNLHGK-AWEZNQCLSA-N 437.402 4.455 5 40 IIBB COc1ccc2c(c1)c(=O)oc1cc(OC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)ccc12 9034104 CZWRFUBCRRKLNK-IBGZPJMESA-N 439.464 4.260 5 40 IIBB biogenic Cc1c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cccc1[N+](=O)[O-] 9356134 APPMFPQHBQZUNY-LLVKDONJSA-N 446.312 4.003 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102833981 VMMDEMKEAURXQS-TYGXQLQZSA-N 436.299 4.427 5 40 IIBB O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 107627154 QRXNFEBOEPSEKE-UHFFFAOYSA-N 447.270 4.139 5 40 IIBB CCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)cc1 2256023 IUOHNKRCHZNOCH-LJQANCHMSA-N 439.519 4.333 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(C)ccc1C 2407445 MPASGRFYBZETRA-UHFFFAOYSA-N 427.508 4.327 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1 9209801 DSTWPPIUPOZLAE-HXUWFJFHSA-N 431.379 4.294 5 40 IIBB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cc([N+](=O)[O-])ccc1Cl 16385710 QSTXNDYVUPCLCS-UHFFFAOYSA-N 448.671 4.380 5 40 IIBB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223658360 UXYLAEYBHMNAKE-NRFANRHFSA-N 425.529 4.169 5 40 IIBB Cc1ccc(CN(C(=O)CSCc2ccc([N+](=O)[O-])cc2)[C@H](C)C(=O)NC(C)C)cc1 225517987 YMGUUTKNYGAZNA-GOSISDBHSA-N 443.569 4.078 5 40 IIBB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 409214449 VHWNSLKGPCFQNK-YXHQGMJNSA-N 430.438 4.233 5 40 IIBB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 1511033 PFEABELKKUPOID-UHFFFAOYSA-N 429.432 4.112 5 40 IIBB Cc1cc(NC(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cn2-c2ccccc2)no1 9127761 KCWBCQGGCXIYLM-UHFFFAOYSA-N 435.465 4.475 5 40 IIBB CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)cc1 12539869 SWEBTCLUMFHKCK-UHFFFAOYSA-N 430.457 4.276 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102730968 IPOJZKGPOKENFE-HKBOAZHASA-N 449.850 4.299 5 40 IIBB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C1=O 409160178 WEIVGBAOECOROW-SXGWCWSVSA-N 431.857 4.232 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)Oc1ccccc1 409328189 PVCIVRHNYTXFSB-OAHLLOKOSA-N 441.513 4.385 5 40 IIBB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 6146212 YBYYQVJFMUYZKT-UHFFFAOYSA-N 441.465 4.047 5 40 IIBB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C(C)C)cc1 15913093 DJXPROAEJJRXFO-UHFFFAOYSA-N 427.486 4.174 5 40 IIBB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 21578212 NMYQMXWWUIVXHC-UHFFFAOYSA-N 444.919 4.258 5 40 IIBB O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1)NC(c1ccccc1)c1ccccc1 30835620 GKDIMUPDSZRMCF-UHFFFAOYSA-N 445.504 4.378 5 40 IIBB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224742875 UHCIEKPQEWCENM-GOSISDBHSA-N 443.569 4.080 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2ncn1Cc1ccc(Cl)cc1 2252799 XTCVXBGHXYJWAY-KRWDZBQOSA-N 445.910 4.175 5 40 IIBB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 12555105 YKPCOMYEMXMIOY-UHFFFAOYSA-N 446.891 4.473 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 102833983 VMMDEMKEAURXQS-VMFHFQHDSA-N 436.299 4.427 5 40 IIBB Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc2n1C 409355994 DNEVKBVPKQDXAR-JAIQZWGSSA-N 435.461 4.314 5 40 IIBB O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)N1CCN(c2cccc(Cl)c2)CC1 8995583 HALHOTCPSYVQFK-UHFFFAOYSA-N 448.906 4.327 5 40 IIBB Cc1cc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)n(-c2ccc(Cl)cc2Cl)n1 11691518 DBXPEQPXQUKLNI-UHFFFAOYSA-N 428.253 4.163 5 40 IIBB O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])Nc1ncc(C(F)(F)F)cc1Cl 13148609 AYLQXZFXYGEJDS-UHFFFAOYSA-N 438.145 4.111 5 40 IIBB COc1ccc(C2(CN(C(C)=O)C(=O)c3ccc([N+](=O)[O-])cc3)CCCC2)cc1OC 857358 HZMZXHTYXUFBOI-UHFFFAOYSA-N 426.469 4.113 5 40 IIBB CCOC(=O)c1cccc(N2C(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3C2=O)c1 1517412 GQWMYXMGWUKMRF-UHFFFAOYSA-N 432.388 4.364 5 40 IIBB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 15924548 NIJRKTLUUAAURD-UHFFFAOYSA-N 428.448 4.365 5 40 IIBB COc1ccc(Nc2nc(C)nc(Nc3ccc(OC)cc3OC)c2[N+](=O)[O-])c(OC)c1 16363245 RFDULWQNGHYPIY-UHFFFAOYSA-N 441.444 4.215 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc(OCc2ccccc2)cc1 20611738 OQQJHQSIDZDQBM-UHFFFAOYSA-N 433.464 4.263 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222666767 IIZBSZAQPUYPEN-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB O=C(/C=C/c1cc(Br)ccc1F)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 13131241 RYMWISDOYYFQRH-FPYGCLRLSA-N 448.204 4.303 5 40 IIBB COc1c([N+](=O)[O-])cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 20528714 NXXSWFQFKVLOIS-MRVPVSSYSA-N 430.200 4.224 5 40 IIBB COc1ccc(NC(=O)c2ccc(NC(=O)CCNc3ccccc3[N+](=O)[O-])cc2)cc1 25167509 ODTWHQMHZVCXMU-UHFFFAOYSA-N 434.452 4.296 5 40 IIBB O=C(c1cc([N+](=O)[O-])ccc1I)N1CCC2(CCCCC2)CC1 72081087 VZMWLWBWVPAVBV-UHFFFAOYSA-N 428.270 4.386 5 40 IIBB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 223079337 GGYFYSVOGXHNOT-NHCUHLMSSA-N 438.509 4.259 5 40 IIBB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224595792 JWJVHTSOKLQEAE-NRFANRHFSA-N 425.529 4.025 5 40 IIBB CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408567542 GUPDLZRVJKNKBR-FQEVSTJZSA-N 428.514 4.483 5 40 IIBB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc([N+](=O)[O-])cc1 8759129 ALOBBCSVHYJEHA-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB CCCn1nc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc3ccc(C)cc3nc21 9187803 GCAKDCYTOKKHOD-UHFFFAOYSA-N 425.470 4.012 5 40 IIBB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)[C@@H](c3ccco3)C2)cc1 9662472 FACKLYHEXPSNDZ-MRXNPFEDSA-N 439.449 4.092 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33622650 ZSXBRZPUWJHPFB-UHFFFAOYSA-N 426.410 4.198 5 40 IIBB CC[C@H](C(=O)Nc1c(C)cc(C)cc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222537431 RBQWDXPVEFBTTH-GOSISDBHSA-N 433.530 4.012 5 40 IIBB O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCCC1)OCc1ccccc1 408738677 USPFWHFVYBRVJB-JOCHJYFZSA-N 439.512 4.271 5 40 IIBB COc1ccc2nccc(/C=C3\[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CCN3CC4)c2c1 1719818 HLNANWMLDWVFBH-PQBKBUHISA-N 445.475 4.444 5 40 IIBB O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cccc([N+](=O)[O-])c1 2288049 LYGQAELDMBRVFZ-UHFFFAOYSA-N 429.388 4.352 5 40 IIBB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 3308262 BCJRSJJRHFJVTB-OLZOCXBDSA-N 432.498 4.364 5 40 IIBB CN(C)c1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 9007682 PRAVMSFPXRPZKR-QORCZRPOSA-N 440.503 4.137 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)cc1 10363098 XKQLDKIQDYPJQU-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccccc1Br 16450275 ZYMOXDBDJOEGPW-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3ccncc3)n2)ccc1N1CCN(Cc2ccccc2)CC1 20894405 LUZCLWAOXPUKKU-UHFFFAOYSA-N 442.479 4.029 5 40 IIBB CCOc1cc2c(cc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1)O[C@@H](C)C2 24828714 LUTJQZQADLRAJW-NSHDSACASA-N 435.274 4.009 5 40 IIBB NC(=S)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1 96400847 QJRKKZNCCYNRRE-TWRDJXJLSA-N 437.481 4.343 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 100712020 OCOMGUVWMJYQJY-ACRUOGEOSA-N 449.850 4.299 5 40 IIBB CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 108925238 MHIKGNHEYZIGBK-OAHLLOKOSA-N 425.514 4.298 5 40 IIBB Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1N(C)S(=O)(=O)c1ccccc1 224295742 QCLGNHZDWWIQPN-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB COc1ccc(OC)c([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)c1 408570587 LLMXPUVQVLNXBB-GOSISDBHSA-N 434.905 4.356 5 40 IIBB CCn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc21 409365943 QGFVPASHBDQYDO-JAIQZWGSSA-N 435.461 4.489 5 40 IIBB COc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c([N+](=O)[O-])c1 6924655 LJPGPBVWSYCVCK-UHFFFAOYSA-N 430.511 4.218 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OCC)cc1 8836772 ZUVICZWCANYRSO-UHFFFAOYSA-N 443.507 4.109 5 40 IIBB O=C(COc1cccnc1[N+](=O)[O-])N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 33477430 UHOSVQULSRNEDZ-REYIQAPTSA-N 448.435 4.378 5 40 IIBB CCOc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(I)c1OCC 408541602 DLJKXLDOAVWOTD-SREVYHEPSA-N 444.225 4.464 5 40 IIBB O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1Br)c1ccccc1 830463 QDNOKXLLDPVGHD-UHFFFAOYSA-N 430.214 4.455 5 40 IIBB CCc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2Cc1ccccc1 2233560 ZTWNIJLEOSNAPO-GOSISDBHSA-N 439.519 4.084 5 40 IIBB O=C1CCC[C@@]2(c3ccc([N+](=O)[O-])cc3)[C@H]1[C@H]1C(=O)CCC[C@@]12c1ccc([N+](=O)[O-])cc1 5051908 VBZAFOXGSKTOGM-MOUTVQLLSA-N 434.448 4.431 5 40 IIBB CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CC1c2ccccc2-c2ccccc21 1633025 CZDHNHKGWOVFMP-DEOSSOPVSA-N 444.487 4.388 5 40 IIBB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 1875337 HYVWAOZWEDYSFN-SFHVURJKSA-N 448.460 4.173 5 40 IIBB O=c1c2c3c(sc2n(Cc2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1)CCCC3 2689113 UYPFKHLQNDZYKJ-UHFFFAOYSA-N 433.489 4.049 5 40 IIBB CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2C)sc2c1CCCC2 3108378 LATYOMRJKAGUSL-UHFFFAOYSA-N 433.442 4.181 5 40 IIBB O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(NCc4ccccc4)s3)o2)cc1 9442840 OKMMLLGXJYDSIZ-UHFFFAOYSA-N 426.483 4.401 5 40 IIBB O=C(N[C@H]1CCSc2ccc(Cl)cc21)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12643289 XYGSJSIZTDXQGY-INIZCTEOSA-N 433.917 4.052 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 220381947 XGVZEBBIJRCSPO-LLVKDONJSA-N 446.312 4.003 5 40 IIBB CC[C@@H](C(=O)Nc1ccc(C(C)C)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222531942 PNICJUMWVAVVJF-IBGZPJMESA-N 433.530 4.210 5 40 IIBB Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2C)ccc1NC(=O)c1ccccc1 408609880 SJZFUGIRRKBAJV-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1ccc(OC)c2c1s/c(=N\C(=O)c1cc3c(ccc4ccccc43)oc1=O)n2C 100908903 GYICVMPXNVYLHV-IZHYLOQSSA-N 446.484 4.258 5 40 IIBB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1 8927817 SHVUIIZCVKNFPE-RUZDIDTESA-N 430.460 4.219 5 40 IIBB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl 9850333 JJUBGIVNIMWNHK-UHFFFAOYSA-N 428.861 4.284 5 40 IIBB Cc1ccc(NC(=O)CCN2C(=O)S/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 10059349 GWLPOLRBMIGFNB-PDGQHHTCSA-N 425.466 4.277 5 40 IIBB O=C(Nc1nc2c(ccc3ccccc32)s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 13139017 XGDCWOYVLXQAFY-UHFFFAOYSA-N 434.477 4.447 5 40 IIBB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)c1 3451191 IRTULUVOOUNQLF-UHFFFAOYSA-N 448.431 4.379 5 40 IIBB CCCCOC(=O)c1ccc2nc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)sc2c1 8903191 UMLKFCQPKUJIRI-UHFFFAOYSA-N 429.454 4.422 5 40 IIBB Cc1ccc(N2C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc3S2(=O)=O)cc1F 10273483 NNRJTWWGUGDSLK-UHFFFAOYSA-N 441.440 4.378 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1 12600629 ZIFXZPDCFZGBKB-RVDMUPIBSA-N 444.490 4.449 5 40 IIBB C[C@@H](CC(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1 12782574 WNWVAMPMIHZYLB-ZDUSSCGKSA-N 431.495 4.016 5 40 IIBB Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)cc1 14411569 YRKQTHCDMWBIBQ-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB CCOc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-] 19631040 VJAATVAFWYGRPV-UHFFFAOYSA-N 440.237 4.467 5 40 IIBB COc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1-c1ccc(CO)o1 20142756 QOVXPCFMMVZSKB-UHFFFAOYSA-N 437.452 4.208 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)c(C)c1 102711031 PKIPREABKFBABA-RJGXRXQPSA-N 443.459 4.263 5 40 IIBB CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(OC)c(Br)c1 224887593 YVBKNRFESWTXST-UHFFFAOYSA-N 449.710 4.235 5 40 IIBB CCc1nnc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)s1 9698606 ZGQAFECXAAJSBZ-UHFFFAOYSA-N 431.861 4.167 5 40 IIBB O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc(C(=O)OCc2cccc([N+](=O)[O-])c2)cc1 409177721 CIEIFGGSVQMZNC-UHFFFAOYSA-N 436.376 4.217 5 40 IIBB O=C1N(c2ccc(F)cc2)C(=O)N(c2ccc(F)cc2)[C@]2(C[N+](=O)[O-])CCCCCN12 12583660 ZTJKLVOTWRMAOW-NRFANRHFSA-N 430.411 4.380 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(OC)cc1 14083096 YEUMPZMMVBUSTO-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB CCOc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1[N+](=O)[O-] 19005403 XZNUDNJXBONABD-UHFFFAOYSA-N 427.438 4.141 5 40 IIBB CCCCc1ccc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 220390381 GKQSBJIZCYMDOX-MRXNPFEDSA-N 433.530 4.039 5 40 IIBB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N1CCc2ccccc21 408603709 GWVULBLSAYTTKC-CSKARUKUSA-N 435.436 4.038 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccc(F)c(Cl)c1 409219652 OSRNNMGJVQSPPR-VIZOYTHASA-N 435.820 4.062 5 40 IIBB CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-] 8700546 BPYKHOKOZSDHJI-UHFFFAOYSA-N 445.553 4.368 5 40 IIBB in-vitro Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1 8832147 PAMSEKPNEDXAPM-UHFFFAOYSA-N 442.479 4.490 5 40 IIBB O=C1c2ccc(-c3nc4ccccc4c(=O)o3)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1Cl 9329904 PLJNSKVXSDVCFJ-UHFFFAOYSA-N 447.790 4.217 5 40 IIBB O=C1c2ccccc2N[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2CCOCC2)cc1 9423255 AQZMEBJYFQLFRF-QHCPKHFHSA-N 430.464 4.203 5 40 IIBB O=[N+]([O-])c1ccc(NCCCNS(=O)(=O)c2ccc3ccccc3c2)c2ncccc12 9892005 OWEDYURRPCZHKS-UHFFFAOYSA-N 436.493 4.077 5 40 IIBB Cc1cccc(N2C(=O)/C(=C\c3ccc(Cn4cc(Cl)c([N+](=O)[O-])n4)o3)N=C2S)c1 13960121 YMABOSFPCOISQF-LZYBPNLTSA-N 443.872 4.068 5 40 IIBB COc1ccc([C@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1 15170689 FWSIZSGXUFNWQM-IBGZPJMESA-N 425.407 4.108 5 40 IIBB CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)O[C@@H](C)c2nc(-c3cccnc3)no2)CC1 32901405 ZXVUWTHNZAIQKE-HNNXBMFYSA-N 437.456 4.194 5 40 IIBB O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ccccc1[N+](=O)[O-] 409005538 FQBAAATYXAIOLB-UHFFFAOYSA-N 440.481 4.166 5 40 IIBB Cc1c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cccc1[N+](=O)[O-] 409313249 IHXUFKAMTYGLJG-UHFFFAOYSA-N 439.493 4.122 5 40 IIBB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1Br 14270388 MGYMMTRBEJBNOP-UHFFFAOYSA-N 444.694 4.146 5 40 IIBB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc([N+](=O)[O-])c2)N1C(=O)c1ccccc1 16476635 ZZFHKCVXOBTQOY-JTHBVZDNSA-N 441.443 4.317 5 40 IIBB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c2)o1 408599873 NJEYGAUJQXROCE-UHFFFAOYSA-N 446.774 4.255 5 40 IIBB O=[N+]([O-])c1c(O)nc(O)nc1/C=C/c1cc(Br)ccc1OCc1ccccc1 409311839 BQEQXBNAWPYQSP-SOFGYWHQSA-N 444.241 4.308 5 40 IIBB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 882919 KBUSFLQQOMFURM-UHFFFAOYSA-N 446.920 4.203 5 40 IIBB COc1c2c(cc3c1[C@@H](n1ccc4cc(Br)ccc41)[N+](C)(C)CC3)OCO2 1322550 ACGSDMOCSZJJDJ-NRFANRHFSA-N 430.322 4.321 5 40 IIBB biogenic CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl 3202983 OHTCPQXBRSMZRN-UHFFFAOYSA-N 446.312 4.184 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1 38856365 WCWAKOAMZJFWPL-UHFFFAOYSA-N 448.317 4.217 5 40 IIBB COc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1 409317744 SAZJCTZFRYPOGD-BQYQJAHWSA-N 429.816 4.207 5 40 IIBB COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-] 831359 TZDLYVWNKSZZCH-HXUWFJFHSA-N 430.507 4.193 5 40 IIBB O=C1NC(=O)/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)N1 2237797 BZMFQOLKIYFMPV-WDZFZDKYSA-N 427.722 4.240 5 40 IIBB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1C 2665128 VKCXJONLRZDDQK-UHFFFAOYSA-N 427.844 4.463 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 8816583 LFKRANQHWNYDOO-UHFFFAOYSA-N 449.504 4.004 5 40 IIBB O=C(Cc1ccccc1)N1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1 12376204 AGKQGQYKDSLSDN-UHFFFAOYSA-N 440.519 4.006 5 40 IIBB CN1CCN(c2ccccc2NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)CC1 57313910 FZWXNIOMNYRADX-ACCUITESSA-N 432.480 4.259 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408640876 KCQZFGCYDSYKFI-INIZCTEOSA-N 447.447 4.387 5 40 IIBB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl 409179966 RDOIERFITJYMNV-LZYBPNLTSA-N 431.857 4.232 5 40 IIBB COc1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c(C)cc1[N+](=O)[O-] 12531480 KRFUQHZASHPQHG-UHFFFAOYSA-N 439.453 4.174 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1ccc(Cl)cc1Cl 14398358 LNERNFXHTRNLQU-UHFFFAOYSA-N 435.354 4.422 5 40 IIBB NC(=S)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 33246239 MWRKTQNPVMHMCZ-PYRJCGHNSA-N 437.481 4.343 5 40 IIBB COc1ccccc1[C@H](CNC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)N1CCCCC1 59782451 UGOBJEAXCGULOG-QFIPXVFZSA-N 438.528 4.135 5 40 IIBB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 223070373 UVSPJFOPRQPYQS-SFTDATJTSA-N 438.509 4.259 5 40 IIBB COc1ccc(C(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)sc2C(=O)O)cc1OC 9451134 MCFUWOOCHIXWQO-UHFFFAOYSA-N 428.422 4.291 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N2C(=S)Nc3ccccc3[C@@H]2c2ccccc2)cc1 16478545 LCRZQAPOPBWZAV-IBGZPJMESA-N 425.491 4.086 5 40 IIBB Cc1csc(Sc2ccc(C(=O)OCc3nc(CC(C)C)no3)cc2[N+](=O)[O-])n1 22526062 MGSMQFWXWURIFB-UHFFFAOYSA-N 434.499 4.449 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc4c(c3)OCO4)c2ncn1C1CCCC1 2248093 YHTOMMBMAWOPIC-UHFFFAOYSA-N 425.448 4.127 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCc1ccccc1 8398909 SLGJKUOTXGMYMX-UHFFFAOYSA-N 437.368 4.276 5 40 IIBB O=C(COC(=O)c1ccccc1C(F)(F)F)Nc1ccc([N+](=O)[O-])cc1Br 9372962 KAMIUBDVUBGWFB-UHFFFAOYSA-N 447.163 4.172 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 16195935 KAYQBIUYHBBELR-BBITVKMKSA-N 426.428 4.000 5 40 IIBB O=[N+]([O-])c1cc(-c2noc(-c3cccnc3)n2)ccc1N1CCN(c2ccccc2)CC1 20894357 ZNDJUZSFDHXNJM-UHFFFAOYSA-N 428.452 4.033 5 40 IIBB COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C2CCCCC2)cc1[N+](=O)[O-] 25286372 WZTQTDLVBSYTBS-UHFFFAOYSA-N 433.530 4.169 5 40 IIBB Cc1cc(Cl)ccc1NC(=O)CCCN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222374252 POTDLBDHRWBQBW-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB O=C(COc1ccccc1[N+](=O)[O-])Nc1nnc(SCc2ccc(Cl)cc2)s1 3428669 GTWIOSUIAADIRL-UHFFFAOYSA-N 436.902 4.410 5 40 IIBB O=C(COC(=O)c1cc(Cl)nc(Cl)c1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 9439665 QLOAYLLJPLTAJV-UHFFFAOYSA-N 438.145 4.111 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CSc1ccc2ccccc2c1 9439732 OVMOOGHUGMWTRS-AWEZNQCLSA-N 440.477 4.419 5 40 IIBB Cc1nn(CC(=O)NCCCN2c3ccccc3Sc3ccccc32)c(C)c1[N+](=O)[O-] 24823527 ULHRXNVUNTUFOC-UHFFFAOYSA-N 437.525 4.217 5 40 IIBB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-] 24925948 XFLPMGMZJSLSTQ-UHFFFAOYSA-N 443.463 4.023 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 408580519 CDJXZFLJTITQFN-UHFFFAOYSA-N 444.513 4.185 5 40 IIBB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])o2)cc1C 409019676 WRPLCRJBYITCNR-UHFFFAOYSA-N 442.497 4.201 5 40 IIBB CC(=O)Oc1ccc(C(=O)COC(=O)c2cccc(Oc3ccc([N+](=O)[O-])cc3)c2)cc1 409179813 NSRBIPKZLDCJEU-UHFFFAOYSA-N 435.388 4.352 5 40 IIBB CC(C)CNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 2278495 JEQIXSVCRSNUJU-STZFKDTASA-N 433.464 4.398 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1 3229730 GVAZHSQECGKQQQ-RVDMUPIBSA-N 444.490 4.449 5 40 IIBB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1 3230255 ZVVPMYBLAVGDBE-UHFFFAOYSA-N 446.394 4.140 5 40 IIBB CCOP(=O)(OCC)c1nc(Cc2ccc([N+](=O)[O-])cc2)oc1NCc1cccnc1 8845999 VZEGUIGOPNMDQE-UHFFFAOYSA-N 446.400 4.072 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1C[C@@H]1CCCO1 9159094 VTMOELVYQOHZTE-HNAYVOBHSA-N 440.839 4.079 5 40 IIBB COc1ccc(C(C)=O)cc1COC(=O)[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 9613008 UOEMEUHGDFMQSR-NSHDSACASA-N 440.374 4.369 5 40 IIBB COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3oc4ccccc4c(=O)c3c2=O)cc1 2439599 SQFPVCJJCWPPSG-UHFFFAOYSA-N 440.455 4.235 5 40 IIBB O=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1C(=O)c1ccccc1Br 8426825 UVJNTUFNGSHOLT-NTEUORMPSA-N 433.239 4.234 5 40 IIBB O=C(CCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c([N+](=O)[O-])c1 12579054 OMWBPUSQSPOBJH-UHFFFAOYSA-N 427.200 4.167 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCc1ccc(Br)s1 14900261 AAZUYWGUAUKJTM-UHFFFAOYSA-N 441.350 4.338 5 40 IIBB Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 23823855 VHZMCDBSIMLXID-UHFFFAOYSA-N 446.429 4.408 5 40 IIBB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223108573 HIOTYAGIJHSFBT-LJQANCHMSA-N 449.960 4.035 5 40 IIBB Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1cc(Oc2cccc(Cl)c2)cc([N+](=O)[O-])c1 2209284 ALXWVRNGTPURSZ-UHFFFAOYSA-N 431.792 4.092 5 40 IIBB CCc1nc2c(c(=O)n1CCCOC)c1nc3ccccc3nc1n2-c1cccc(F)c1 2306822 SCVPGGHWGFUKKH-UHFFFAOYSA-N 431.471 4.022 5 40 IIBB COc1ccc(Cn2c(-c3ccc(F)cc3)nc3oc4ccccc4c(=O)c3c2=O)cc1 2327265 BHBHOBXUOTUUJC-UHFFFAOYSA-N 428.419 4.366 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 2639971 QHLHBNNTEUEFBY-AWEZNQCLSA-N 448.431 4.411 5 40 IIBB aggregator CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 6878452 BVMKIXYQLRDAJV-UHFFFAOYSA-N 446.920 4.203 5 40 IIBB COc1cc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(C)cc1[N+](=O)[O-] 9545478 BBCHLXXXMRHCJC-UHFFFAOYSA-N 438.889 4.229 5 40 IIBB Cc1ccc(NC(=O)[C@@H](Sc2nnnn2-c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 9597066 KVZIAUIDEJHFSS-FQEVSTJZSA-N 446.492 4.351 5 40 IIBB CCOc1cc(CN(C)C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)ccc1OC(F)F 25147282 OGHDGHVPFUPSFF-UHFFFAOYSA-N 449.454 4.467 5 40 IIBB COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)CNC(=O)OCc3ccccc3)ccc12 2096465 KBWKGOSLNJPFMZ-UHFFFAOYSA-N 447.443 4.095 5 40 IIBB biogenic COc1ccc(Cn2c(-c3ccc(C)cc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2364520 IOSDOFGJEOWJHD-UHFFFAOYSA-N 437.499 4.281 5 40 IIBB Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCCc2ccccc2)cc1 8809453 RFKWLRUHBYPYBR-QJOMJCCJSA-N 429.476 4.033 5 40 IIBB COc1cc2c(cc1OC)[C@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccco1)CC2 11726263 VUKWGRXQESSEIW-IBGZPJMESA-N 438.436 4.024 5 40 IIBB COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)O)ccc1OCc1ccc([N+](=O)[O-])cc1 408631227 GNJFLPWQFXUDNP-ZDLGFXPLSA-N 443.437 4.092 5 40 IIBB CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 2414139 YUHKYWWWTFQEMO-UHFFFAOYSA-N 441.535 4.272 5 40 IIBB CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1 9062460 FQVYDHFVDUHJMH-UHFFFAOYSA-N 425.470 4.494 5 40 IIBB COc1cccc([C@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(C)C)c1 11614645 YJDYGACEJSONKO-QHCPKHFHSA-N 442.515 4.452 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NCCc3csc(C)n3)c([N+](=O)[O-])c2)c(C)c1 12557170 LLKXTXGYYRECEB-UHFFFAOYSA-N 446.554 4.432 5 40 IIBB COc1ccccc1CNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-] 13137213 GAQSKTCEIMCGSO-UHFFFAOYSA-N 433.530 4.073 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(Cl)c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 13751964 CLIMOTQQSMRZOD-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB Cc1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(=O)O)cc4)N[C@@H]3C)o2)c([N+](=O)[O-])cc1C 16268029 QEAFXJSZCKJSPK-IYSPOMMRSA-N 447.447 4.493 5 40 IIBB O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@]12C(=O)Nc1ccccc12 35828090 LXLYGQMNQNVYNM-NCAYHCJHSA-N 443.459 4.096 5 40 IIBB Cc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c(C)c1 678504 LDHOCHBEMPBTIL-JOCHJYFZSA-N 443.459 4.058 5 40 IIBB C[C@@H](OC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)N(c1nccs1)C1CCCCC1 9544709 KJCNDQXWRPOACA-AYJWMTRPSA-N 429.498 4.362 5 40 IIBB CC(C)[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc2c(c1)OCCO2 14729756 NBKVBDGQLBLRAR-AREMUKBSSA-N 442.515 4.439 5 40 IIBB COc1cc(C(=O)N(CCCCO)C2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 89429303 CAUTWCXQGJNYBW-UHFFFAOYSA-N 434.876 4.426 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@H]([N+](=O)[O-])[C@H]2C=Cc3ccccc3N12 229882420 QTTJYWUJBQKXDZ-YCAMKHIRSA-N 441.443 4.491 5 40 IIBB CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])nc21 8441387 DZPHDGJSTIJSAD-UHFFFAOYSA-N 442.888 4.292 5 40 IIBB CC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)c3ccccc3oc2c1 9128723 UMJIVCDZHGORSD-SFHVURJKSA-N 447.443 4.262 5 40 IIBB COc1cccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCN(C)C)c1 11614615 KDGOZXIGARRHSZ-JOCHJYFZSA-N 428.488 4.062 5 40 IIBB O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O)c1ccc([N+](=O)[O-])cc1 15223475 FGKOQHJBSPITHC-AUWJEWJLSA-N 438.248 4.283 5 40 IIBB COc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-] 17098649 ZDUFJLPHPBCQCR-UHFFFAOYSA-N 433.795 4.402 5 40 IIBB CNc1ccc(C(=O)c2ccccc2C(=O)N[C@@H]2CCOc3ccccc32)cc1[N+](=O)[O-] 28438480 HZSNZXWPLHEFFS-LJQANCHMSA-N 431.448 4.121 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C 141567024 MZCHETKOFCDYCU-MTNMJMNLSA-N 427.530 4.382 5 40 IIBB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)Nc1ccccc1[N+](=O)[O-] 409154792 PWJOHCJFMDMYEN-UHFFFAOYSA-N 440.481 4.210 5 40 IIBB CCC[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2C(N)=O)C1 2089599 BUOBZGCBJIKLGO-NSHDSACASA-N 446.485 4.129 5 40 IIBB COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccccc3Cl)cnc21 2247036 NJSRVVMNLNCVEJ-UHFFFAOYSA-N 433.899 4.033 5 40 IIBB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)S(C)(=O)=O 10434430 JMNIPIASJGJYNP-NSHDSACASA-N 446.312 4.003 5 40 IIBB O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@@H](O)Cn1c2ccccc2c2ccccc21 12741645 PAOKRMHFVZAYBK-CQSZACIVSA-N 448.866 4.127 5 40 IIBB Cc1nc(NCc2ccc(Br)c([N+](=O)[O-])c2)ccc1I 97162783 BHDOTZOFRWXXTJ-UHFFFAOYSA-N 448.058 4.277 5 40 IIBB COc1cc(OC)cc(-c2nnc(SCC(=O)c3cc([N+](=O)[O-])ccc3Cl)[nH]2)c1 98086616 GNXFLIACQNOMMV-UHFFFAOYSA-N 434.861 4.026 5 40 IIBB COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21 2255907 WXZAGXWTWZPEEA-UHFFFAOYSA-N 447.926 4.341 5 40 IIBB CCOP(=O)(OCC)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 2686443 BCHKNFJDINBGLK-LBPRGKRZSA-N 433.612 4.287 5 40 IIBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 223182319 DFCPQMKSZHWNSY-HXUWFJFHSA-N 425.529 4.168 5 40 IIBB COc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408571614 PGDRLZNASONLKK-SFHVURJKSA-N 434.905 4.356 5 40 IIBB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)o1 409250930 OWNSNOQEYFTOKM-XDHOZWIPSA-N 433.420 4.265 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1 8921935 DWTYOVHXWABLLL-QHCPKHFHSA-N 436.851 4.256 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccn1 8964440 ILWWDVCWEATRBH-LJQANCHMSA-N 433.807 4.499 5 40 IIBB COc1cccc(-c2nc(COC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)cs2)c1OC 10051433 UZDXSBBLBTUEOL-UHFFFAOYSA-N 443.481 4.159 5 40 IIBB CCCCc1ccc2nc(NC(=S)NC(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1 32118655 UOWGMDMHCACNKY-UHFFFAOYSA-N 444.538 4.439 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 223962867 LWUQVWZXZUFHRQ-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 409194194 OIICCPCDRLSJMN-UYRXBGFRSA-N 444.399 4.167 5 40 IIBB COc1cccc([C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2OC(=O)c3ccccc32)c1OC 984672 DKFBVULVTSEQGF-YADHBBJMSA-N 449.415 4.422 5 40 IIBB CCOC(=O)c1c(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)sc2c1CC[C@H](C)C2 2601680 ZZDGFKGRTXRORL-LBPRGKRZSA-N 448.545 4.190 5 40 IIBB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14272512 KGXVWCDSZIGOQW-UHFFFAOYSA-N 444.447 4.492 5 40 IIBB O=c1/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2nc(/C=C/c3ccccc3)nn12 27022462 JZKPGCQPJWSRTH-NCQAQJBZSA-N 442.456 4.037 5 40 IIBB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccc([N+](=O)[O-])cc1 33932107 OGACDBQDQCLCSG-UHFFFAOYSA-N 436.449 4.441 5 40 IIBB COc1cc(OCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)ccc1[N+](=O)[O-] 219821649 LEDDOEZESRVNJQ-UHFFFAOYSA-N 445.324 4.339 5 40 IIBB Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cccc1[N+](=O)[O-] 9223321 OCRLQZXSGDKIDR-UHFFFAOYSA-N 447.419 4.235 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 15972394 UCKQUOYGFUKWRC-WPWBMXPQSA-N 445.450 4.110 5 40 IIBB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1 22527965 UTRHQZSCXMIQEV-UHFFFAOYSA-N 449.463 4.412 5 40 IIBB O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1)c1cccs1 27835997 HXMWREUKRHEPNI-UHFFFAOYSA-N 426.479 4.035 5 40 IIBB O=C(O)/C(=C/c1cc(Br)c(O)c([N+](=O)[O-])c1)Sc1nc2ccccc2[nH]1 408634841 VMFMSEQCKMQKSM-QPEQYQDCSA-N 436.243 4.157 5 40 IIBB CCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCOC)c(CC)nc32)cc1 2292692 JVVHAFDHYQLKFB-UHFFFAOYSA-N 427.508 4.055 5 40 IIBB CCOc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1Br 8861287 GTZFXOFWZKUDMJ-UHFFFAOYSA-N 442.697 4.251 5 40 IIBB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1 14039000 SXADLFSMKYWSTF-UHFFFAOYSA-N 438.303 4.271 5 40 IIBB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1Cc1cc(=O)oc2ccc3ccccc3c12 9589071 JPHLAHJVGKDELO-XMMPIXPASA-N 430.485 4.291 5 40 IIBB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1 11185781 YPUZWQHFDSVPSV-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc([N+](=O)[O-])cc1Cl 12539417 AYDUSEWJTYLRKT-UHFFFAOYSA-N 427.844 4.404 5 40 IIBB CCN(CC)P(=O)(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])N(CC)CC 2271625 HQTMVCGHYUAJKI-UHFFFAOYSA-N 426.332 4.024 5 40 IIBB CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 4198952 DFCPNROWPISJBJ-UHFFFAOYSA-N 428.466 4.270 5 40 IIBB CCc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 12413244 NKCUNHAIYRFULZ-RUZDIDTESA-N 430.460 4.165 5 40 IIBB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)c1 68874705 KSOGTRMVBRFDSZ-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 103530224 XOZOKZRQTDZXOH-PZJWPPBQSA-N 446.850 4.031 5 40 IIBB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224019980 KBJKLSKRZIFBQW-HNNXBMFYSA-N 431.920 4.123 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1 12361432 DVNXOUFNINDMQD-FQEVSTJZSA-N 431.901 4.152 5 40 IIBB O=[N+]([O-])c1cccc(CS(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)c1 20107506 NHVLOHABEPDMFX-UHFFFAOYSA-N 435.354 4.254 5 40 IIBB CCOc1ccc(CCNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OCC 14729676 CASJNXMLKYWDDZ-UHFFFAOYSA-N 444.531 4.311 5 40 IIBB CC(C)n1nc(O)c2c(-c3ccc(S(C)(=O)=O)cc3)c3oc4cc(O)ccc4c3nc21 79481938 OXYQOFBAOKLJDP-UHFFFAOYSA-N 437.477 4.393 5 40 IIBB O=C(O)/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Sc1nnc(-c2ccc(Cl)cc2)o1 408633732 LSVQYGXESQNJKS-UUASQNMZSA-N 447.812 4.245 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 13571320 MDHZDXJPBFYMLT-AYPBNUJASA-N 433.489 4.032 5 40 IIBB O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 33593637 IDZAEPILLFSADG-UHFFFAOYSA-N 430.373 4.029 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 220717115 RANZLLSCAHXXKD-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB Cc1c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cccc1[N+](=O)[O-] 409269707 LXGKCNWHTFGELP-UHFFFAOYSA-N 439.493 4.122 5 40 IIBB Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@H](c1ccccc1[N+](=O)[O-])SC(N)=N2 5852575 QBZPGNXXOLBQBP-INIZCTEOSA-N 427.873 4.224 5 40 IIBB COc1ccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)cc1 6148320 WXNDTUZHMWBQEI-UHFFFAOYSA-N 442.391 4.461 5 40 IIBB C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)CCC2)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 12929189 OSPCTKKHEGHAHE-CYBMUJFWSA-N 444.871 4.270 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 27831690 ZEOBWFPCTRNDEM-UHFFFAOYSA-N 428.495 4.244 5 40 IIBB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 32985960 GDJIFIRTDMEFKX-UHFFFAOYSA-N 439.390 4.161 5 40 IIBB CCCCc1ccc(NC(=O)[C@@H](CC)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1 222524275 FWTFSOKQRUYHPJ-HXUWFJFHSA-N 433.530 4.121 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)CCCC2 3254961 ZYZAJIXVZNHCDH-CQSZACIVSA-N 449.463 4.214 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C(c1ccccc1)c1ccccc1 3276318 ADTDEIKDWZTIFL-MRXNPFEDSA-N 434.448 4.306 5 40 IIBB Cc1cc(C(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(C)n1Cc1ccccc1Cl 14357258 ITXNPUVSZNTCFD-UHFFFAOYSA-N 441.871 4.337 5 40 IIBB Cc1c(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cccc1[N+](=O)[O-] 15790928 VYPXKLTXFGCIBI-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc([N+](=O)[O-])cc4)c23)C1 25315420 QFJVREIBGFNACQ-AWEZNQCLSA-N 440.525 4.349 5 40 IIBB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O 409074415 ZIIATUKSTJEPTA-HVIDBACLSA-N 436.829 4.106 5 40 IIBB CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 9971867 OQKPXHLYQXWYLA-UHFFFAOYSA-N 440.544 4.414 5 40 IIBB Cc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1C 13389036 PDAWGODYOKQUHG-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c(C)c1 13687197 PKIPREABKFBABA-VJBWXMMDSA-N 443.459 4.263 5 40 IIBB O=c1cc(CSc2nc3ccccc3c(=O)n2CCCO)c2c(ccc3ccccc32)o1 3455047 CUDRJBHKELWKCB-UHFFFAOYSA-N 444.512 4.331 5 40 IIBB COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)cnc32)c(OC)c1 9076570 PJHUJJASFCWUQD-UHFFFAOYSA-N 449.470 4.290 5 40 IIBB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)[C@H](c3ccco3)C2)cc1 9662471 FACKLYHEXPSNDZ-INIZCTEOSA-N 439.449 4.092 5 40 IIBB Cc1cc(NC(=O)CNc2ccccc2C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1C 12533986 FMKDCCKFVMCMRU-UHFFFAOYSA-N 432.480 4.192 5 40 IIBB O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 14269923 IXRZKIYCBUSWEK-UHFFFAOYSA-N 449.330 4.084 5 40 IIBB COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(Cl)nc1 16214760 WCWMBAXNJBUSJQ-UHFFFAOYSA-N 442.903 4.433 5 40 IIBB COc1ccc(Nc2nc(Nc3ccc(OC)c([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1 16249510 QPTGADPTVITEBD-UHFFFAOYSA-N 426.389 4.106 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 17101316 CRKGIQQGSZQFJS-UHFFFAOYSA-N 437.477 4.309 5 40 IIBB O=C(Nc1ccnc2c1ccc1ccccc12)c1ccc(S(=O)(=O)N2CCCC2)cc1 40384372 XWYVKDGVRKSDAM-UHFFFAOYSA-N 431.517 4.425 5 40 IIBB O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cccc(Cl)c1 103528951 NHDGFTKGJFLBOM-TZIWHRDSSA-N 446.850 4.031 5 40 IIBB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O 409243505 XCRVOTPYBMHACD-CPNJWEJPSA-N 428.466 4.247 5 40 IIBB COc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1Cl 1777416 RULYVCLSGLWFDQ-UHFFFAOYSA-N 445.859 4.052 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(N[C@@H]2CCSc3c(F)cccc32)c([N+](=O)[O-])c1 9322942 LIRQEDHUGLUPKJ-MRXNPFEDSA-N 439.534 4.413 5 40 IIBB O=[N+]([O-])c1cccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 17094324 GGJMQXOLUOVDHF-UHFFFAOYSA-N 425.341 4.416 5 40 IIBB COc1cc([N+](=O)[O-])c(/C=C2\c3cc(OC)c(OC)cc3CCN2C)cc1Br 31719521 GWSPZILJVPFFSJ-CAOOACKPSA-N 449.301 4.369 5 40 IIBB CCOc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccccc2OCC)cc1 408574420 UTOLGHSTPHPXSB-FQEVSTJZSA-N 428.514 4.483 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 409318268 YAKNGLLGNNISEL-UHFFFAOYSA-N 439.493 4.122 5 40 IIBB CCCn1c(C)cc(C(=O)COC(=O)CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C 12546893 GMTDRHPENZDFPC-UHFFFAOYSA-N 441.406 4.280 5 40 IIBB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)c2)o1 409181865 GENVISHJQBVXJG-UHFFFAOYSA-N 428.784 4.116 5 40 IIBB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1 13114225 KNWFJKUGMNNJMG-DEOSSOPVSA-N 448.475 4.249 5 40 IIBB CC[C@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 2400144 FQYXDUQKWYJMLT-ZDUSSCGKSA-N 427.464 4.292 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1 3348341 JUZUXAVLXBUEKA-UHFFFAOYSA-N 425.182 4.177 5 40 IIBB CN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2ccc(Br)cc2s1 12140807 CWCIJINUFKMQKL-UHFFFAOYSA-N 449.330 4.175 5 40 IIBB C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12997672 UKFOCXTZHMSKJE-INIZCTEOSA-N 434.496 4.254 5 40 IIBB CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1[N+](=O)[O-] 17099469 IHCKGSSJOZNQSH-UHFFFAOYSA-N 435.415 4.427 5 40 IIBB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(C(C)C)ccc21 101035365 MUFRMTASXWRYIL-DQRAZIAOSA-N 427.482 4.039 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3)cc2C)cc1 224209075 JVABHGURWDWXFL-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O)c1ccccc1 409226659 QOHRPARPGMBVEK-FYJGNVAPSA-N 447.472 4.364 5 40 IIBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1000491 ILAUMIGOUUTUQC-UHFFFAOYSA-N 440.452 4.216 5 40 IIBB Cc1nc2scc(-c3ccccc3)c2c(=O)n1NC(=O)c1ccc([N+](=O)[O-])cc1Cl 40051908 CEVLIWYHILXZDS-UHFFFAOYSA-N 440.868 4.379 5 40 IIBB CCCn1c(S[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)nc2cc(Cl)ccc2c1=O 3370440 YTTVSAIRCOAJJB-GFCCVEGCSA-N 446.916 4.487 5 40 IIBB O=C(COc1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1Cl)C[C@@H]1CCCO1 8915459 CWHBGDJSLRDHSH-SFHVURJKSA-N 439.295 4.488 5 40 IIBB O=C(CCCNC(=O)OCc1ccccc1)Oc1cc(O)c2c(=O)c3ccccc3oc2c1 9128738 CHECRCDYSUHTNQ-UHFFFAOYSA-N 447.443 4.264 5 40 IIBB O=[N+]([O-])c1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCCCC2)cc1 22852285 WLZDAFYSLMDWLM-MRXNPFEDSA-N 425.470 4.240 5 40 IIBB CNc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] 28911270 HKJNQBSMWYKQGU-QFIPXVFZSA-N 432.436 4.179 5 40 IIBB O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cccc(Cl)c1 103528960 NHDGFTKGJFLBOM-PZJWPPBQSA-N 446.850 4.031 5 40 IIBB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1ccc([N+](=O)[O-])cc1 8921930 DWTYOVHXWABLLL-HSZRJFAPSA-N 436.851 4.256 5 40 IIBB Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1Cc1cccs1 23034468 CBIBISGZGDCJNC-HNNXBMFYSA-N 427.482 4.307 5 40 IIBB Cc1cccc(C2=N/C(=C\c3cccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)O2)c1 408763150 NQKWDZCOYDRRHW-STZFKDTASA-N 428.400 4.467 5 40 IIBB COc1cc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)c([N+](=O)[O-])cc1OC 9367699 OLNLCEKKEUKUHZ-UHFFFAOYSA-N 440.481 4.105 5 40 IIBB C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccccc2)cs1 16609626 ACRHZYXIQZYRMS-CQSZACIVSA-N 425.470 4.342 5 40 IIBB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 20142582 BKIPNXCXSADTER-UHFFFAOYSA-N 433.848 4.198 5 40 IIBB O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 3400709 VGFXLJYCJIHKCQ-UHFFFAOYSA-N 443.803 4.011 5 40 IIBB O=C(COC(=O)COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc([N+](=O)[O-])c1 9138184 FNHTYZLXEMXLFQ-UHFFFAOYSA-N 433.631 4.116 5 40 IIBB CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 10248323 FFGIREHFHLJKKE-UHFFFAOYSA-N 431.754 4.104 5 40 IIBB COc1ccc(Nc2nc(C)c([N+](=O)[O-])c(Nc3ccc(OC)cc3OC)n2)c(OC)c1 4255611 VHJKSXYCCUVJOH-UHFFFAOYSA-N 441.444 4.215 5 40 IIBB O=C(Oc1ccc(I)cc1)c1ccc(Br)c([N+](=O)[O-])c1 15325030 SZQYGSGEKPHIRH-UHFFFAOYSA-N 448.010 4.181 5 40 IIBB Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCCC1 12500323 RFNOMRHTBXKNKS-UHFFFAOYSA-N 432.502 4.112 5 40 IIBB Cc1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cccc1[N+](=O)[O-] 13679538 BQFFBWOHBNHSBT-UHFFFAOYSA-N 431.495 4.042 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 15971207 KREHSFWSVJADLV-CGYQNGNCSA-N 433.489 4.032 5 40 IIBB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 100979737 BAOOYJHBRZQXGB-ZRBLBEILSA-N 443.459 4.208 5 40 IIBB O=C(Oc1csc(=S)n1C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 3023868 ONQRBUPDOAIRRJ-UHFFFAOYSA-N 431.407 4.003 5 40 IIBB Cc1nn(CC(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)c(C)c1[N+](=O)[O-] 9129503 AKZDCDFYNPQRNQ-QHCPKHFHSA-N 432.436 4.057 5 40 IIBB CCOc1ccccc1-n1nnnc1Sc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-] 13147623 KDSDDBLNFWSWKC-UHFFFAOYSA-N 447.476 4.351 5 40 IIBB O=C(Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Cl)c1ccccc1Br 72229248 ZNKVHOKKJALIDY-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)cnc32)c1 2254143 INKUGQPWRJOQAU-SFHVURJKSA-N 425.492 4.079 5 40 IIBB Cc1ccccc1C(=O)N[C@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl 3019118 JDCPAPDQSRLQFD-OAHLLOKOSA-N 448.646 4.317 5 40 IIBB O=C(O[C@@H]1CCOC1=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 3481074 IBTOHVFAQZXPCB-CYBMUJFWSA-N 427.356 4.237 5 40 IIBB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2)cc1 9882961 QAHGNIAHQPNIHV-JTQLQIEISA-N 433.877 4.161 5 40 IIBB CCn1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccc(I)cc2c1=O 13597028 SZENDKQKGMQIDD-BJMVGYQFSA-N 447.232 4.100 5 40 IIBB CCOc1c(I)cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc1OC 33854158 SRRUOHMBOFGAGL-WAYWQWQTSA-N 430.198 4.074 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCCC[C@H]1c1nc2ccccc2o1 89874884 CDAXSGPAVCRJQI-HNNXBMFYSA-N 437.424 4.464 5 40 IIBB COc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1OC 408571613 PGDRLZNASONLKK-GOSISDBHSA-N 434.905 4.356 5 40 IIBB CCc1nnc(S/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)O)o1 408631137 FDSWZUSCYNGQME-BOPFTXTBSA-N 427.438 4.337 5 40 IIBB COc1ccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)n(C)c3ccccc3c2=O)cc1 2354462 GSQLZFBPIPXDRH-UHFFFAOYSA-N 429.432 4.375 5 40 IIBB O=C(CSc1nnc(COc2ccc3ccccc3c2)o1)Nc1ccccc1[N+](=O)[O-] 13401474 CZIQHMJYFGBWEX-UHFFFAOYSA-N 436.449 4.441 5 40 IIBB CC(C)NC(=O)c1ccc(N2CCO[C@@H](c3ccc(Br)cc3)C2)c([N+](=O)[O-])c1 63254908 SYFHTEBYYOAWFN-LJQANCHMSA-N 448.317 4.073 5 40 IIBB O=C(CCn1cc([N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)ccc1NCc1ccccc1 79096645 MKLNFWSBZGMCCZ-UHFFFAOYSA-N 433.390 4.451 5 40 IIBB CC(C)(C)c1ccc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc1 16323229 DOJDHBOEGJIFMI-UHFFFAOYSA-N 431.920 4.273 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1 89969527 NEHZDJNOFSKYDY-UHFFFAOYSA-N 441.465 4.282 5 40 IIBB COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(C)cc3)c2)cc1[N+](=O)[O-] 408671362 KNWFRFCEAJZCDO-UHFFFAOYSA-N 448.431 4.204 5 40 IIBB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc([N+](=O)[O-])cc3)C2=O)c(C)c1 409374296 LSCIMWKTXDXKCN-LICLKQGHSA-N 425.466 4.195 5 40 IIBB O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12824096 XCSVJRMEHLUMSM-UHFFFAOYSA-N 446.435 4.085 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c(C)c1 13811005 IVBAGKFXHHRVFK-VABKMULXSA-N 443.459 4.263 5 40 IIBB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 13997901 JEIIWJFVRLEKQF-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=c1/c(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(/C=C/c3ccccc3)nn12 27022427 NSPLEYDQBWPGJP-BOIKWEOWSA-N 442.456 4.037 5 40 IIBB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 33656956 CKYKYXDORGJKFG-UHFFFAOYSA-N 426.498 4.377 5 40 IIBB COc1cc(CN[C@@H](c2nc(C)no2)C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 78808703 HLWUCJAUOATEMV-OAQYLSRUSA-N 426.473 4.361 5 40 IIBB COC(=O)c1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1 408577379 ZDCZIMHQMLEIHP-QGZVFWFLSA-N 432.889 4.126 5 40 IIBB COc1cc2c(cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1)oc1ccccc12 3321493 QSVDWGZKZQPUDW-UHFFFAOYSA-N 426.406 4.360 5 40 IIBB COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(CSc2ccc(C)cc2)cc1=O 10255077 KRMJKBORSVXSDW-UHFFFAOYSA-N 439.493 4.005 5 40 IIBB O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 17096678 WCNXPZJRGWLABI-UHFFFAOYSA-N 429.782 4.356 5 40 IIBB CCCCOC(=O)c1ccc2nc(NC(=O)COc3ccccc3[N+](=O)[O-])sc2c1 20411544 SGQZTVCGKCOTFI-UHFFFAOYSA-N 429.454 4.179 5 40 IIBB CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12 73641732 MOWUMTXCENDXPE-UHFFFAOYSA-N 438.177 4.184 5 40 IIBB CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408569875 KBLPKNHUCLYVTG-FQEVSTJZSA-N 428.514 4.402 5 40 IIBB O=C(CSCc1cccc([N+](=O)[O-])c1)Nc1ccc(I)cc1 408723883 YFLNFQCDDVIOGH-UHFFFAOYSA-N 428.251 4.071 5 40 IIBB O=C(COc1ccccc1Cc1ccccc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)o1 9441032 FTSCWYDROBPBCC-UHFFFAOYSA-N 430.420 4.253 5 40 IIBB CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 9540128 FWNJCTVXAWWWTA-FQEVSTJZSA-N 436.399 4.261 5 40 IIBB Cc1c(F)cc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1[N+](=O)[O-] 40140356 BDLOBXNCBQGTHP-UHFFFAOYSA-N 426.473 4.309 5 40 IIBB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408913287 SOESMAOGPUKBNL-UHFFFAOYSA-N 430.269 4.473 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 9439803 NUAMBLYBXYWNEL-UHFFFAOYSA-N 447.403 4.207 5 40 IIBB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCOc2ccc(Cl)cc2)CC1 13059116 CWBBVIFUXMBODQ-UHFFFAOYSA-N 429.826 4.468 5 40 IIBB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2 16498893 ZGZMNYGRACZKSI-GWJCSSMESA-N 425.466 4.304 5 40 IIBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224976307 ZYJHENFZBKRIOY-MSOLQXFVSA-N 443.569 4.160 5 40 IIBB CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1 22058633 WDILXXVWAWRMBW-REWPJTCUSA-N 437.448 4.332 5 40 IIBB in-vitro CCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)cc1 23613593 ZCMAFZYWKQIUAZ-UHFFFAOYSA-N 429.454 4.006 5 40 IIBB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224183167 OTEQXLPUKQHXNO-NRFANRHFSA-N 443.569 4.080 5 40 IIBB COc1ccc(CCCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)o2)cc1C 409010589 CJSLCXMPZOUGCS-UHFFFAOYSA-N 442.497 4.201 5 40 IIBB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1Cl 9059139 ZPJJXKLSSXLDFX-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc([N+](=O)[O-])cc1Cl 9288381 HWUCFHXAYRNKIG-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB COc1ccccc1CNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12517162 WFHRQXLTLCEJQU-UHFFFAOYSA-N 437.418 4.155 5 40 IIBB CCCCc1ccc(-n2nnnc2SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)cc1 12696193 CMGVCQWAVACVPZ-UHFFFAOYSA-N 440.529 4.261 5 40 IIBB COc1cc(CN[C@H](c2nc(C)no2)C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 78808707 HLWUCJAUOATEMV-NRFANRHFSA-N 426.473 4.361 5 40 IIBB Cn1cnnc1Sc1ccc(C(=O)N2CCC[C@@H]2/C=C/c2ccccc2)cc1[N+](=O)[O-] 96002275 UXSREYSFWQNXRZ-SXAWMYDMSA-N 435.509 4.193 5 40 IIBB CCc1nc2c(c(=O)n1CCOC)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 2198765 LSHJGVUHCSIQHQ-UHFFFAOYSA-N 433.899 4.146 5 40 IIBB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)c2C(N)=O)C1 17096577 ZGTZJFHOOGXUSA-CQSZACIVSA-N 429.542 4.478 5 40 IIBB Cc1c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(F)cc3)c2)cccc1[N+](=O)[O-] 224173069 DLMVKNILEBUMTF-UHFFFAOYSA-N 443.456 4.120 5 40 IIBB COc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccco4)c(C)nc32)c1 2313961 SCYZMGBDUGZIET-UHFFFAOYSA-N 437.459 4.242 5 40 IIBB O=C(C[C@]1(O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21)c1ccc(Cl)cc1 12377262 LYUQTNGIOXENPN-HSZRJFAPSA-N 436.851 4.256 5 40 IIBB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)o1 19929283 AEOBSBJQJRVGKW-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB CCOP(=O)(OCC)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccc([N+](=O)[O-])cc1 1637903 KAMNHDQESIZJNO-MSOLQXFVSA-N 440.345 4.475 5 40 IIBB CCc1nc2c(c(=O)n1CCCOC)c1nc3ccccc3nc1n2-c1cc(C)cc(C)c1 2307318 XPALSTQXVOYQDE-UHFFFAOYSA-N 441.535 4.499 5 40 IIBB O=C1[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)N1c1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 2809428 HREGPZMTQIRBRK-USTZCAOPSA-N 449.246 4.361 5 40 IIBB COc1cc(CN(C)[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OC(F)F 8684966 HNZJOXPOTZEPRX-LLVKDONJSA-N 443.834 4.317 5 40 IIBB CN(C)CCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1nc2c(F)cccc2s1 12140991 AAAHGHXEDRXKKO-ZHACJKMWSA-N 428.489 4.342 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 101035066 HBXSYPXOUMPLMU-HKBOAZHASA-N 449.850 4.299 5 40 IIBB CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)Oc1ccccc1 107694573 WTBDQOWOWPJVJA-HNNXBMFYSA-N 441.513 4.385 5 40 IIBB CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCC1 6471599 OFXFCIJROMJWPW-AREMUKBSSA-N 448.624 4.401 5 40 IIBB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc([N+](=O)[O-])cc4)c23)C1 25315417 QFJVREIBGFNACQ-CQSZACIVSA-N 440.525 4.349 5 40 IIBB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)c(C)c1 222530165 XRTGOOUGTRVMNJ-LEWJYISDSA-N 447.557 4.024 5 40 IIBB CC(C)OC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 9428512 KFUZRLZKQCYQQI-UHFFFAOYSA-N 425.832 4.283 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12885876 BTZQSXQWHHVCBP-UHFFFAOYSA-N 445.541 4.039 5 40 IIBB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc([N+](=O)[O-])c1C 20063283 NOYSVOAGODTJEY-UHFFFAOYSA-N 437.477 4.026 5 40 IIBB C[C@@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1nc(-c2cccnc2)no1 32876064 SJYXBKGPQGUPTA-OAHLLOKOSA-N 437.456 4.338 5 40 IIBB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@@H]1c1cc([N+](=O)[O-])c(F)cc1F 40152373 KPOSRMKVNBYUMW-LJQANCHMSA-N 447.463 4.373 5 40 IIBB O=C(NCCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1Cc1ccccc1[N+](=O)[O-] 70017239 RFXRRAMVUCBAKF-XMMPIXPASA-N 433.483 4.020 5 40 IIBB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 223079275 GGYFYSVOGXHNOT-LEWJYISDSA-N 438.509 4.259 5 40 IIBB CCOc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccccc2OCC)cc1 408574421 UTOLGHSTPHPXSB-HXUWFJFHSA-N 428.514 4.483 5 40 IIBB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1 408913213 SDIZVZGQSUTYDC-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CCN(CC)C(=O)[C@H]1CCCN(C(=O)Nc2ccc3[nH]c4nc5ccccc5nc4c3c2)C1 408987215 AVTZAIBHQNGQOZ-INIZCTEOSA-N 444.539 4.377 5 40 IIBB O=C(COC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc(-c2ccco2)c(-c2ccco2)s1 3270471 WMKLOWMRNWGLNP-UHFFFAOYSA-N 439.405 4.367 5 40 IIBB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2-n2cccc2)c1 9707917 BJSYMZNLIKCYGC-UHFFFAOYSA-N 434.481 4.005 5 40 IIBB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C 17101903 PXFAPUZZWYDXBH-UHFFFAOYSA-N 438.303 4.110 5 40 IIBB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224821437 MZVPMOYYARXICJ-KRWDZBQOSA-N 441.503 4.143 5 40 IIBB O=C(COC(=O)CCCC(=O)Nc1cccc2ccccc12)Nc1cccc([N+](=O)[O-])c1 408648726 YRZBEHNGTQYSDA-UHFFFAOYSA-N 435.436 4.039 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)cc1C 8997433 KVYBYIFQRASPDM-LJQANCHMSA-N 439.519 4.388 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 10187908 LAZFOJLJSPJGOQ-UHFFFAOYSA-N 431.370 4.384 5 40 IIBB CCCCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCCO3)nc(C)c1C 12535486 XKUQBVNKBBLFCR-UHFFFAOYSA-N 434.518 4.100 5 40 IIBB COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OC 16195128 QECXGZMEXFMJHH-UHFFFAOYSA-N 444.713 4.230 5 40 IIBB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C 17101905 XFXYFGCRXNBLHX-UHFFFAOYSA-N 438.303 4.110 5 40 IIBB C[C@@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2 101529806 YUUYQEFCXFQQEO-WNOSKKOXSA-N 447.333 4.157 5 40 IIBB CCOc1cc(/C=C2/SC(=O)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409342215 ASCCLGBMZHSFGQ-RQZCQDPDSA-N 445.409 4.360 5 40 IIBB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc2c1CCCC2 8721688 TVOYHGTUYYJWPH-UHFFFAOYSA-N 447.538 4.147 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 8759133 QNUWMIWHWKKYSI-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 6878377 PHTDHEJGAYHQDR-UHFFFAOYSA-N 447.904 4.169 5 40 IIBB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O 10332930 PBMQNOOAOANLHX-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn23)c(C)c1 9829061 WWBCJSQIUDXTNR-UHFFFAOYSA-N 434.481 4.047 5 40 IIBB O=C(Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17103299 FIHCKZXXHPNCRT-UHFFFAOYSA-N 439.453 4.479 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 59132866 AHBVHXKYFWFVSF-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(C4CCCC4)c3nc12 100810917 SCLWVLGGDJAZCJ-KRWDZBQOSA-N 441.535 4.043 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102751640 RTJLZRYWKMSIAW-XPWALMASSA-N 443.459 4.263 5 40 IIBB Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)o2)cc1[N+](=O)[O-] 205707296 GNLMEDDLVMBVEX-RQZCQDPDSA-N 430.438 4.151 5 40 IIBB COc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CSC3)cc1 3008284 RDBOGSAPFYJIMY-UHFFFAOYSA-N 430.873 4.442 5 40 IIBB CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 9064785 JTIROHFROIUGLE-UHFFFAOYSA-N 442.541 4.325 5 40 IIBB O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1Cl 100744976 ALTKAENICPQOPG-TZIWHRDSSA-N 446.850 4.031 5 40 IIBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 218224926 HGOKMFREHFZTSS-UHFFFAOYSA-N 445.541 4.019 5 40 IIBB Cc1cc(I)ccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1 409149114 XPUAFMIRPWGSAM-UHFFFAOYSA-N 442.278 4.380 5 40 IIBB CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)cc(OC)c1 2400407 BEDOYBUOCKCJTA-UHFFFAOYSA-N 429.480 4.019 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nn(Cc3c(F)cccc3Cl)cc2Cl)cc1 2781883 FYGRBSXPHBFMMY-UHFFFAOYSA-N 445.259 4.086 5 40 IIBB Cc1ccc(N2C[C@H](C(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1[N+](=O)[O-] 408642395 OMWBHVMHRXNKQD-CQSZACIVSA-N 446.301 4.274 5 40 IIBB O=C(CCN1CCN(c2ccccc2[N+](=O)[O-])CC1)NC(c1ccccc1)c1ccccc1 28845609 RVQCMMUBWWMSKI-UHFFFAOYSA-N 444.535 4.013 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)cc1 13137276 UNUDGJFQHPEPMJ-UHFFFAOYSA-N 440.477 4.256 5 40 IIBB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224531952 QKDIXXNRAQUZMH-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 870203 MSJNXWUNTYIXTM-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB Cc1nc2c(c(=O)n1CCc1ccccc1)c1nc3ccccc3nc1n2Cc1ccco1 2310915 NFFADIMJXIZJRT-UHFFFAOYSA-N 435.487 4.487 5 40 IIBB CCOC(=O)C[C@@H](NC(=O)CCCc1cn(C)c2ccccc12)c1cccc([N+](=O)[O-])c1 3623473 NAJYEMZILDOAGU-OAQYLSRUSA-N 437.496 4.220 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)cc1 6150633 VLHHKXINUIVJSJ-GOSISDBHSA-N 425.492 4.079 5 40 IIBB COc1ccc2c(C)cc3nnc(SCc4cc([N+](=O)[O-])cc5c4OCOC5)n3c2c1 9220404 RFKSEMQAYVFROL-UHFFFAOYSA-N 438.465 4.267 5 40 IIBB COc1ccccc1N(C(=O)c1ccc(=O)[nH]c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 16045000 OVNVQPBBCCJPPC-UHFFFAOYSA-N 448.460 4.394 5 40 IIBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 224158408 BPWXCDUPNLPGTB-QFIPXVFZSA-N 437.540 4.312 5 40 IIBB COc1ccc(N(C)C(=S)Nc2ccc3nc4cc5c(cc4nc3c2)OCCO5)cc1 408998140 TTXVEBHZSSFLHK-UHFFFAOYSA-N 432.505 4.396 5 40 IIBB Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccccc4[N+](=O)[O-])cc3C2=O)cc1C 409176817 YPUJLIUCVOLNJH-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB O=C(CSc1nnc2ccccn12)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1 9119685 KNIHIAKQZXGFDF-UHFFFAOYSA-N 438.444 4.251 5 40 IIBB Cc1cc(NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])cc1C 9127604 MIMWQCKAWSVXAI-UHFFFAOYSA-N 432.432 4.238 5 40 IIBB Cc1nn(Cc2ccc(C(=O)n3c(-c4ccccn4)nc4ccccc43)o2)c(C)c1[N+](=O)[O-] 19635629 JVFQFFLWGNIIMO-UHFFFAOYSA-N 442.435 4.150 5 40 IIBB Cc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1[N+](=O)[O-] 57317300 MORCAXSHCUIRHV-UHFFFAOYSA-N 431.773 4.075 5 40 IIBB Cn1c2ccccc2c(=O)c2c(=O)n(C3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)nc21 2356548 JFCASPIUNUKXAU-UHFFFAOYSA-N 430.464 4.329 5 40 IIBB CCOC(=O)C[C@H](NC(=O)CCCc1cn(C)c2ccccc12)c1cccc([N+](=O)[O-])c1 3623471 NAJYEMZILDOAGU-NRFANRHFSA-N 437.496 4.220 5 40 IIBB Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 6142077 LRMJREWETFXJTJ-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB O=C(/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1nc2ccccc2[nH]1)N1CCOCC1 9635288 OANNUXATFPYQEJ-XDJHFCHBSA-N 444.447 4.131 5 40 IIBB Cc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 10218512 GZBIBRQORGYFPG-UHFFFAOYSA-N 445.522 4.219 5 40 IIBB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 18084875 IYRZRYZMLBGFCS-VABKMULXSA-N 443.459 4.208 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 220433975 MYUYMXIBVRYSOU-LLVKDONJSA-N 446.312 4.003 5 40 IIBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NC1CCCCCCC1 408629622 FGUVWGFFBSBOTF-UHFFFAOYSA-N 445.541 4.019 5 40 IIBB COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 1439870 UTRMAJQPRMEQQK-DHIUTWEWSA-N 434.448 4.456 5 40 IIBB Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8902585 HMQKCPCDKWXHSW-UHFFFAOYSA-N 440.283 4.064 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2s1 9585318 ZMAKDXOSUSQQEA-ZDUSSCGKSA-N 443.481 4.106 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(Nc2ccccc2)s1 2644440 QFMWEWMJCKDMSF-NSHDSACASA-N 431.499 4.318 5 40 IIBB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2805111 TXQKVARDPNOBGL-UHFFFAOYSA-N 438.868 4.050 5 40 IIBB O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1C(=O)c1ccccc1 3356641 PLJGCQYUTVYGBK-UHFFFAOYSA-N 429.388 4.233 5 40 IIBB CN(C(=O)c1cccc(C(=O)N(C)c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1 9426044 UEMDANFTPZSSEW-UHFFFAOYSA-N 434.408 4.056 5 40 IIBB COc1cccc(-c2csc(-n3nc(C)cc3NC(=O)Cc3ccc([N+](=O)[O-])cc3)n2)c1 12442121 NYACCLWOORZFOU-UHFFFAOYSA-N 449.492 4.402 5 40 IIBB COc1ccc(-c2noc(CN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)n2)cc1 9128889 JBKXULCOPMYEIJ-UHFFFAOYSA-N 430.848 4.358 5 40 IIBB C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 260756025 CXRDKVVWWNXDDF-TURNYIBQSA-N 435.303 4.047 5 40 IIBB COc1ccccc1N1CCN(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)CC1 408912373 QAZTXMWKYSLNMM-FCDQGJHFSA-N 443.503 4.493 5 40 IIBB COc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)cc1 2428092 BIAABQQLBFBSJE-UHFFFAOYSA-N 427.508 4.397 5 40 IIBB COC(=O)C1=C(NC(=O)Nc2ccc([N+](=O)[O-])cc2)OC(C)(C)[C@@H]1c1ccc(Cl)cc1 8642340 APEJWPBLLUHSIY-QGZVFWFLSA-N 445.859 4.347 5 40 IIBB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 13842448 NMQVYAQPCHFLAH-UHFFFAOYSA-N 441.513 4.157 5 40 IIBB COC(=O)c1ccc([N+](=O)[O-])cc1NC(=O)c1sc(-c2ccc(F)c(F)c2)nc1C 96011134 DROWVLAAXGCVBM-UHFFFAOYSA-N 433.392 4.344 5 40 IIBB Cc1s/c(=N\C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(C)c1-c1ccc(Cl)cc1 409206047 HAYCSVZWZHZAIZ-ZZEZOPTASA-N 432.845 4.273 5 40 IIBB COc1cccc(/C=C\c2nc(O)nc(O)c2[N+](=O)[O-])c1OCc1ccc(Cl)cc1 409319190 BUPZARXIDSHCEK-YFHOEESVSA-N 429.816 4.207 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)c(Cl)c2)cc1 2711722 HMYKMLOSIXLPOI-UHFFFAOYSA-N 446.337 4.195 5 40 IIBB COc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c([N+](=O)[O-])cc1OC 12778189 GHVRDVMMISGQCA-UHFFFAOYSA-N 439.449 4.412 5 40 IIBB C[C@@H](OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1cccc([N+](=O)[O-])c1 21674063 UCGAHJSAWUBSDA-MRXNPFEDSA-N 429.432 4.271 5 40 IIBB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 225196223 GLTBWQBTTKPFCP-IBGZPJMESA-N 431.920 4.124 5 40 IIBB O=C(Nc1nc2ccccc2s1)c1cc(I)cc([N+](=O)[O-])c1 3151953 PTONPGGCPQSBJZ-UHFFFAOYSA-N 425.207 4.061 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1[N+](=O)[O-] 6280875 OESUYMSSJBJPNE-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)ccc1Cl 12870335 SPEFYNGZPCWOIH-GFCCVEGCSA-N 437.930 4.426 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 36331921 NHQIVFXMURBVAS-OPJGWUQDSA-N 445.450 4.110 5 40 IIBB COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1 59438222 ACOKNQRTWSBPTQ-UHFFFAOYSA-N 430.269 4.046 5 40 IIBB COc1cc2c(cc1OC)C[N@+](C)(C[C@H](C)OC[C@@H]1CCC[N@+]3(C)CCCC[C@@H]13)CC2 247636309 DQIWXFKZQSJBGC-VXCCDYNCSA-N 432.649 4.021 5 40 IIBB Cc1c(OCC(=O)NCCc2c[nH]c3ccccc23)ccc2c1oc(=O)c1ccccc12 12886319 CMKLDPGOELHGTJ-UHFFFAOYSA-N 426.472 4.474 5 40 IIBB biogenic COc1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Br 16226705 IIBJENLEXCCSPD-UHFFFAOYSA-N 444.694 4.146 5 40 IIBB COc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\C)c2cccc([N+](=O)[O-])c2)cc1 103734707 LLEJYFQCLQJHIN-JWGURIENSA-N 431.448 4.403 5 40 IIBB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C)c(C)cc3[N+](=O)[O-])o2)C1=O 409161763 ZFRVGWMSHHTRES-MFOYZWKCSA-N 430.438 4.071 5 40 IIBB O=[N+]([O-])c1ccc(/C=C(/c2ccc([N+](=O)[O-])o2)S(=O)(=O)C(Cl)(Cl)Cl)cc1 1565733 WDSLVZYJBYPJTE-XFFZJAGNSA-N 441.632 4.337 5 40 IIBB CNc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1[N+](=O)[O-] 9580668 ZUCUWDNSIBDMQY-UHFFFAOYSA-N 431.754 4.104 5 40 IIBB O=C1c2ccc(-n3c(=O)c4ccccc4c4ccccc4c3=O)cc2C(=O)N1c1ccccc1 9720837 BAXWFFCVIMWBJZ-UHFFFAOYSA-N 444.446 4.305 5 40 IIBB O=C(CCCSc1ccccc1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 10217861 IBVDMEQAWJRJMC-UHFFFAOYSA-N 442.566 4.426 5 40 IIBB O=C(COc1ccc([N+](=O)[O-])cc1)NCc1ccc(-c2ccc(Br)cc2)o1 11169954 GLVVMOWYDZEHBS-UHFFFAOYSA-N 431.242 4.313 5 40 IIBB Cc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1[N+](=O)[O-] 17096156 FLPNFXWCLHQGST-UHFFFAOYSA-N 428.695 4.446 5 40 IIBB Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1Cl 17096159 KLNPVZFCPFZDPR-UHFFFAOYSA-N 428.695 4.446 5 40 IIBB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1 17099481 UCTRXRDLKVTBCP-UHFFFAOYSA-N 435.436 4.022 5 40 IIBB Cc1ccc(N([C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1Cl 220366384 NFPMZRXPILFTHQ-NSHDSACASA-N 446.312 4.003 5 40 IIBB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 222787382 AMNLYLRSHJWVJZ-OAHLLOKOSA-N 431.920 4.123 5 40 IIBB COc1c2c(cc3c1[C@@H](c1c[nH]c4ccc(Br)cc14)[N+](C)(C)CC3)OCO2 1280254 NIDMHAHZQCAPSS-LJQANCHMSA-N 430.322 4.390 5 40 IIBB biogenic COc1ccccc1Cn1c2nc3ccccc3nc2c2c(=O)n(CC(C)C)c(C)nc21 2256083 SFHZXCFLBZMDFJ-UHFFFAOYSA-N 427.508 4.316 5 40 IIBB O=C1[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C(=O)N1c1ccccc1Cl 28628563 UHAXNTKXHILPLR-CAZKKTPXSA-N 430.847 4.125 5 40 IIBB O=C(CCCNc1ccccc1[N+](=O)[O-])Nc1cccc(I)c1 39984268 JHNUUMGLTVFUDR-UHFFFAOYSA-N 425.226 4.030 5 40 IIBB CN1CCN(c2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 57315628 JOYPDJMHGLGCSC-ACCUITESSA-N 432.480 4.259 5 40 IIBB COc1cc(CCNC(=O)c2ccc3[nH]c4c(c3c2)C[C@H](C)CC4)c([N+](=O)[O-])cc1OC 11080466 XEJIEUSHVZHRQV-CQSZACIVSA-N 437.496 4.191 5 40 IIBB Cc1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)OC(C)C)C3=O)o2)c([N+](=O)[O-])cc1C 409152825 KDADIPQKMUNEDQ-NVMNQCDNSA-N 444.465 4.460 5 40 IIBB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 409177238 FIENMDDVURSKQH-OVCLIPMQSA-N 437.477 4.356 5 40 IIBB COCCCN1C(=O)S/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C1=O 409236110 RBRHYINJWISDIS-CPNJWEJPSA-N 428.466 4.247 5 40 IIBB O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1 4172264 XUQYIJIIQKNTGD-UHFFFAOYSA-N 443.463 4.491 5 40 IIBB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C[S@](=O)C3)c(C)c1 9413761 GJERWXRQLUXZFX-SSEXGKCCSA-N 444.900 4.065 5 40 IIBB CCN(CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2cc(OC)ccc2s1 12140888 HJERUKNNZYYRKZ-UHFFFAOYSA-N 428.514 4.202 5 40 IIBB CCOCCn1/c(=N/C(=O)CCSc2ccccc2)sc2cc([N+](=O)[O-])ccc21 100873768 SICTZHWWEZMJPZ-MRCUWXFGSA-N 431.539 4.257 5 40 IIBB O=C(CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1 103084532 AVMXLAFLBQCGDD-AKIFATBCSA-N 427.476 4.041 5 40 IIBB CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222524630 DNKSNISVECADFD-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB Cc1sc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)nc1-c1ccccc1 409196754 XHXOETZEOPUDDU-UHFFFAOYSA-N 431.857 4.476 5 40 IIBB CCCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC)cnc32)cc1 2234720 GSCAUMIXKVMQOK-UHFFFAOYSA-N 441.491 4.260 5 40 IIBB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F 12519870 UCSWIJSLPIIUNP-VIFPVBQESA-N 430.820 4.033 5 40 IIBB CCc1ccc([C@@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)N(C)C)cc1 12824053 SCWKKYLLNZKVBN-RUZDIDTESA-N 427.548 4.136 5 40 IIBB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 223079003 YYJHMHJOQHUCDQ-LEWJYISDSA-N 438.509 4.259 5 40 IIBB Cc1cc(NC(=O)COC(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)no1 2662284 DFRKPSFKVCNOMK-UHFFFAOYSA-N 447.856 4.491 5 40 IIBB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccn(Cc2ccccc2Cl)c1=O 10187783 OUFSCAOLKODWTB-UHFFFAOYSA-N 440.868 4.320 5 40 IIBB O=C(Nc1ccc(I)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17101058 RULXPUXUFDQZNR-UHFFFAOYSA-N 437.237 4.052 5 40 IIBB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1[N+](=O)[O-] 23172620 PVHRCXFPUGTVPI-UHFFFAOYSA-N 437.886 4.363 5 40 IIBB CSc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCCCC1 26116520 BNCRXXCKYKSDTA-UHFFFAOYSA-N 449.554 4.052 5 40 IIBB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(Cl)cc1[N+](=O)[O-] 28015043 SYKVOWYMWWASCD-UHFFFAOYSA-N 429.782 4.368 5 40 IIBB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C=C12 61996961 BZUHGFUCNPLPKX-XFLMGFCPSA-N 439.556 4.031 5 40 IIBB biogenic Cc1ccc(S(=O)(=O)N(C)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 224308694 LYRMROCJZMOFPG-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CC[C@@H](C)C2 1102462 AAPNBNIFRXOTLW-GFCCVEGCSA-N 432.498 4.284 5 40 IIBB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 8590677 ZLDKLCCBDVNFJK-UHFFFAOYSA-N 444.447 4.492 5 40 IIBB aggregator CCc1ccc(N2C(=O)N(Cc3cccc([N+](=O)[O-])c3)c3ccccc3S2(=O)=O)cc1 10272672 SBQMMKGVHZJSCP-UHFFFAOYSA-N 437.477 4.493 5 40 IIBB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=S)N1c1ccccc1 10352984 SJOKIPZDYZLWRQ-HXUWFJFHSA-N 449.492 4.240 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)cc2Cl)cc1 2711865 RBEKRZSIOINBTM-UHFFFAOYSA-N 446.337 4.195 5 40 IIBB COc1cccc(-c2nn(Cn3nc([N+](=O)[O-])cc3C)c(-c3cccc(OC)c3)c2C)c1 17098391 QQEBOACOMWUVPK-UHFFFAOYSA-N 433.468 4.462 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 9185530 QTTZWQUJQJEZAK-HNAYVOBHSA-N 440.839 4.079 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3CCCCC3)cc2)cc1[N+](=O)[O-] 9468256 SNWRZLCMVFHAAO-UHFFFAOYSA-N 431.514 4.014 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC[C@H](c1cccs1)N1CCCC1 12523065 CSVYDGNCVDVQQY-JOCHJYFZSA-N 431.561 4.170 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(C[C@@H]1CCCO1)C3=O 13778487 NVDSPUKWHDYOCA-UWJYYQICSA-N 434.448 4.042 5 40 IIBB Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(Br)cc1 17096155 UMIXGMLKDJZDGT-UHFFFAOYSA-N 428.695 4.446 5 40 IIBB CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 2096069 XHTZXTLSBTZFAT-SFHVURJKSA-N 427.453 4.164 5 40 IIBB biogenic Cc1ccc(C(=O)NC(NNc2ccc([N+](=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1 8445301 HESIVEHVQOALAA-UHFFFAOYSA-N 436.312 4.071 5 40 IIBB COc1ccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccccc2)cc1 8767426 GUSUMQDGTHMEDX-UHFFFAOYSA-N 433.471 4.341 5 40 IIBB O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)c1 9667389 XXHWLJLCRPYXIN-UHFFFAOYSA-N 442.497 4.168 5 40 IIBB O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 2028851 JNOBYCFEIDNMMN-UHFFFAOYSA-N 436.376 4.217 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(C2CC2)n1-c1ccccc1 2623687 RVUCMKUBMKPRLV-CYBMUJFWSA-N 439.497 4.181 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 16310513 AFQYFRGYVXJAEW-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3[C@H](C)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 408566101 MTVDOZZVTKARKV-KJPXCWHJSA-N 443.503 4.142 5 40 IIBB Cc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)c1 2256759 DIRVSFQREUCJOY-GOSISDBHSA-N 425.492 4.079 5 40 IIBB Cc1cccc(-c2noc(CN(C(=O)COc3ccc([N+](=O)[O-])c(C)c3)C(C)(C)C)n2)c1 22257256 JOPHKJOSKVQNRQ-UHFFFAOYSA-N 438.484 4.468 5 40 IIBB Cc1cc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C 33764586 YBGUPDWHZINFIG-IBGZPJMESA-N 443.500 4.260 5 40 IIBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 223182259 DFCPQMKSZHWNSY-FQEVSTJZSA-N 425.529 4.168 5 40 IIBB O=C1N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1Cc1ccc(F)cc1 409015850 BYYHEGDOLLWVOA-LPYMAVHISA-N 447.422 4.406 5 40 IIBB Cc1ccc(C)c(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)c1 9499943 KYDQSPHJVUWNMK-UHFFFAOYSA-N 429.432 4.112 5 40 IIBB C[C@@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 13026767 FKKIOPGCSMFYPX-MMQHEFTJSA-N 441.440 4.441 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 13591988 UCKQUOYGFUKWRC-RZTXVSJASA-N 445.450 4.110 5 40 IIBB Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(Br)c1 15129652 ZKYJAGAXQWNGCJ-UHFFFAOYSA-N 441.303 4.243 5 40 IIBB O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1ccc([N+](=O)[O-])cc1 27526637 UVKQYKOKYBEFLY-UHFFFAOYSA-N 426.502 4.078 5 40 IIBB C[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 9402806 XCHVQHMVYKGPKH-NSHDSACASA-N 433.873 4.361 5 40 IIBB O=C(COc1ccc(Cl)cc1Cl)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 11617421 CPGZOPNAZRBDTQ-UHFFFAOYSA-N 425.253 4.438 5 40 IIBB O=C1C[C@H](c2ccc(F)cc2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 20671412 ZVPHMUFAHRQFHW-OAHLLOKOSA-N 449.467 4.377 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cccc(CC)c1 2428619 BZFSJVQVLUAQJA-UHFFFAOYSA-N 427.508 4.273 5 40 IIBB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccc3[N+](=O)[O-])c3ccccc32)c(C)c1 13554866 OMGCODCMDLTFAX-RUZDIDTESA-N 430.460 4.219 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc([N+](=O)[O-])cc1 15438744 PQJBSJDZBUXRGW-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CCc1nnc(S/C(=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)O)o1 408631240 GRSCYYVHAFXVAO-BOPFTXTBSA-N 427.438 4.337 5 40 IIBB O=C(CCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1 409175696 AMYAJVSHFHQFMP-DEOSSOPVSA-N 432.432 4.481 5 40 IIBB CN(C)[C@@H](CNC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 9442523 IBKQAHJLAPDZLX-IBGZPJMESA-N 441.871 4.105 5 40 IIBB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1cccc([N+](=O)[O-])c1C 10332368 IWLUNVOFRNNBSM-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COc1cc(CCNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@H](C)CC4)c([N+](=O)[O-])cc1OC 11080468 XEJIEUSHVZHRQV-AWEZNQCLSA-N 437.496 4.191 5 40 IIBB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)C[C@H]2COc3ccccc3O2)c([N+](=O)[O-])c1 13137242 FNXCQDPRDGOYML-YADARESESA-N 447.491 4.355 5 40 IIBB Cc1c(C(=O)Nc2cc(Br)c(O)c(Br)c2)cccc1[N+](=O)[O-] 20503324 YKLRHVFLTGOQLI-UHFFFAOYSA-N 430.052 4.386 5 40 IIBB CCOc1ccccc1O[C@@H](c1ccccc1)[C@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1 22058637 WDILXXVWAWRMBW-OFNKIYASSA-N 437.448 4.332 5 40 IIBB in-vitro O=C(c1ccco1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 35828089 LXLYGQMNQNVYNM-XBZNOJLSSA-N 443.459 4.096 5 40 IIBB Cc1nc2c(c(=O)n1C[C@@H]1CCCO1)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 2256344 ULMLLHYJQMPKRW-KRWDZBQOSA-N 445.910 4.424 5 40 IIBB COc1ccc(-c2nc3c(c(=O)c4ccccc4n3C)c(=O)n2-c2ccc(F)cc2)cc1 2330249 VFYNCNCPSTVJFU-UHFFFAOYSA-N 427.435 4.052 5 40 IIBB O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)OCc1cc(=O)oc2ccc3ccccc3c12 9223467 HFUXRBQRJRCTOI-SOFGYWHQSA-N 445.383 4.340 5 40 IIBB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)s1 25388318 VIZYWWNHWOUEDA-UHFFFAOYSA-N 440.500 4.057 5 40 IIBB Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)c1C 32876271 OPNPIRWHAVAWQV-GFCCVEGCSA-N 438.456 4.038 5 40 IIBB C[C@@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102645948 YUUYQEFCXFQQEO-QCPWZWHMSA-N 447.333 4.157 5 40 IIBB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223658305 UXYLAEYBHMNAKE-OAQYLSRUSA-N 425.529 4.169 5 40 IIBB COc1cc(/C=C/C(=O)N2CCc3[nH]c4ccccc4c3C2)c([N+](=O)[O-])cc1OC(F)F 9956182 DTHNLSRJFUQCGP-VOTSOKGWSA-N 443.406 4.284 5 40 IIBB O=C1OC(c2cccc(I)c2)=N/C1=C\C=C\c1ccc([N+](=O)[O-])cc1 13590465 POQKZDLVCHLZHR-PPFNYLEDSA-N 446.200 4.100 5 40 IIBB O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 16429737 GAHQZYOVCXPUQW-UHFFFAOYSA-N 449.496 4.004 5 40 IIBB Cc1ccc(Oc2nn3c(=O)c4c(C)c(C)sc4nc3c3ccccc23)c([N+](=O)[O-])n1 9465760 PPJNVCCPSQOGFZ-UHFFFAOYSA-N 433.449 4.478 5 40 IIBB Cc1cccc(C)c1-n1nnnc1[C@H](c1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1 15188555 RLYACMOLHKCBND-QHCPKHFHSA-N 428.496 4.409 5 40 IIBB CSc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCCCCC1 26120251 DWXZQEOUBHBQBK-UHFFFAOYSA-N 449.554 4.134 5 40 IIBB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2)c1C 40087980 ZWEGSHCSXFTRQY-UHFFFAOYSA-N 428.832 4.171 5 40 IIBB COc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1OC 408576662 XZZZIZTWYBFKPX-FQEVSTJZSA-N 428.514 4.320 5 40 IIBB Cc1cc(C)cc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 409028834 RFSFEBRLBOBELG-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)/C=C/c1ccccc1[N+](=O)[O-] 3389905 YYOPAFYFTWPMJC-RMKNXTFCSA-N 441.793 4.377 5 40 IIBB CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C)c(OCc2ccccc2)c1[N+](=O)[O-] 8627831 UTBWPWJQXGAJNI-IBGZPJMESA-N 428.485 4.190 5 40 IIBB O=C(CSCc1ccccc1)Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2 9390993 PQNLVRMZFXUAMA-UHFFFAOYSA-N 426.523 4.399 5 40 IIBB O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 100841314 XOZOKZRQTDZXOH-CTNGQTDRSA-N 446.850 4.031 5 40 IIBB CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408573475 SYULMHBRZHHKBI-HXUWFJFHSA-N 428.514 4.402 5 40 IIBB Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 409171912 DHJVQXOBFGIWPR-UHFFFAOYSA-N 425.462 4.234 5 40 IIBB Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1 9739690 SRYFDBYXRVQKAY-UHFFFAOYSA-N 438.870 4.478 5 40 IIBB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)o2)cc1 409013466 KLZWUQMSVPLSAK-UHFFFAOYSA-N 442.497 4.201 5 40 IIBB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)o1 886078 FYXTWANUUVABAD-NHDPSOOVSA-N 447.472 4.251 5 40 IIBB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 9142344 BMGKOVYQSLRNQP-UHFFFAOYSA-N 445.840 4.333 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(OC)cc1OC 9161027 FOGIJMIOARCRSD-AWEZNQCLSA-N 429.480 4.272 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 59418762 KHLDBANMWNUTRJ-CAZKKTPXSA-N 430.847 4.342 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1 408873566 SBRCFFIANHVSEK-NVNXTCNLSA-N 435.820 4.062 5 40 IIBB CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@H]12 409178036 GAIUUFGQHJXMOR-NFJKTXFASA-N 428.419 4.305 5 40 IIBB CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1 9062469 YOUGKAYCEQXWGR-UHFFFAOYSA-N 425.470 4.350 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 9311951 IPOJZKGPOKENFE-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCC1(c2ccccc2)CCCCC1 25251090 DFMIHZQOOIAQAS-UHFFFAOYSA-N 437.496 4.301 5 40 IIBB Cn1cnnc1Sc1ccc(C(=O)N[C@@H](c2ccccc2)C(C)(C)C)cc1[N+](=O)[O-] 32832720 KQIQDSQRMJMFBN-SFHVURJKSA-N 425.514 4.392 5 40 IIBB CC(C)C[C@H](Nc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 9115500 ZFKJZYNJKIYHDQ-IBGZPJMESA-N 445.545 4.357 5 40 IIBB Cc1ccc(N2C(=O)/C(=C\NNc3ccc([N+](=O)[O-])cc3)c3ccccc3C2=O)c(C)c1 9493103 UUKXSXQJBITPPC-STZFKDTASA-N 428.448 4.356 5 40 IIBB CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC 9552380 AILIKIATABHSDP-PPOCWRSBSA-N 448.859 4.239 5 40 IIBB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc([N+](=O)[O-])c2)N1C(=O)c1ccccc1 16476643 ZZFHKCVXOBTQOY-GGAORHGYSA-N 441.443 4.317 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 19631546 AUNLCGUAATWYMO-FGEXJBCWSA-N 440.455 4.174 5 40 IIBB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc([N+](=O)[O-])c1C 408702142 JWZJYDKAPQFJFG-UHFFFAOYSA-N 431.514 4.029 5 40 IIBB O=C(Oc1cccc(/C=C2/SC(=S)N=C2O)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2051999 OZKAMXZOFHVRNE-LHHJGKSTSA-N 431.407 4.051 5 40 IIBB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)s1 2404319 UHQUGKWKSXBEGR-GOSISDBHSA-N 448.460 4.173 5 40 IIBB CCCc1ccc([C@H](C)NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)nc3ncnn23)cc1 36619414 OPERIWRIDLTKQX-HNNXBMFYSA-N 430.468 4.143 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 43732352 UCKQUOYGFUKWRC-QNIAMRLHSA-N 445.450 4.110 5 40 IIBB Cc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1C 59502192 WLWHKNLOLOSKQZ-UHFFFAOYSA-N 429.432 4.112 5 40 IIBB COc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc(F)c1 408606099 NYOSRHCLWUYUNZ-VQHVLOKHSA-N 427.388 4.227 5 40 IIBB COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)cnc21 2247166 IKLKSTLNLYYCEX-UHFFFAOYSA-N 433.899 4.033 5 40 IIBB O=C(NCCC(c1ccccc1)c1ccccc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9613536 KVLKIOGMLDMOBL-UHFFFAOYSA-N 445.519 4.383 5 40 IIBB Cc1ccc([N+](=O)[O-])c(NC(=O)CN(Cc2ccc3c(c2)OCO3)C2CCCC2)c1C 12860528 OTHMIURJFKWQJR-UHFFFAOYSA-N 425.485 4.324 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1-c1ccccc1 2623686 RVUCMKUBMKPRLV-ZDUSSCGKSA-N 439.497 4.181 5 40 IIBB CC(C)Cn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2ccccc2c1=O 3340947 UFNMPKLIOFICRU-UHFFFAOYSA-N 427.482 4.120 5 40 IIBB C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccccc2)CC1 8994580 KVFGZGCDJZSHPL-GOSISDBHSA-N 428.488 4.062 5 40 IIBB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(-c3ccc(F)cc3)o2)NC(=O)N1 9540124 YLJDZPOCVYJIPM-FQEVSTJZSA-N 436.399 4.261 5 40 IIBB CC[C@@H](C)N(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257309 HQCZBZGTHWFQNW-QGZVFWFLSA-N 438.484 4.468 5 40 IIBB O=c1ccc2cc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3-c3cccs3)ccc2o1 23075038 LGOBKMNISZJAQJ-UHFFFAOYSA-N 429.431 4.197 5 40 IIBB COc1cccc(-n2cc(CNc3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])nn2)c1 58182590 INUJVTPBYCNJCS-UHFFFAOYSA-N 429.436 4.027 5 40 IIBB COC(=O)c1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(Cl)cc2)cc1 408577378 ZDCZIMHQMLEIHP-KRWDZBQOSA-N 432.889 4.126 5 40 IIBB CCCCOC(=O)c1ccc(-c2ccc(/C=C\c3nc(O)nc(O)c3[N+](=O)[O-])o2)cc1 409335550 OWWXTJYMKANCNH-NTMALXAHSA-N 425.397 4.183 5 40 IIBB Cc1c(NC(=O)Nc2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cccc1C(=O)N1CCCC1 1215087310 YWAILOGKOOOFMF-UHFFFAOYSA-N 434.456 4.173 5 40 IIBB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1 4046640 WXRUXQSWNVRADQ-UHFFFAOYSA-N 449.338 4.464 5 40 IIBB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 9434420 ADOPPQRTFKMNEE-UHFFFAOYSA-N 441.465 4.047 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 13591857 FIXVGBLGVUHROG-RZTXVSJASA-N 445.450 4.110 5 40 IIBB O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 14269945 OFTGEHXGRPGJRT-UHFFFAOYSA-N 449.330 4.084 5 40 IIBB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 40158365 OCXKPLMGFJZIQG-UHFFFAOYSA-N 446.504 4.158 5 40 IIBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H](c2ccccc2)[C@@H]([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N12 9313345 QTTJYWUJBQKXDZ-KIHHCIJBSA-N 441.443 4.491 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccccc1 18129727 KFNBYDOZONUQFI-NJYVYQBISA-N 449.850 4.299 5 40 IIBB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc(OC)c([N+](=O)[O-])c1 32969242 TZXIXIDAZFSJQJ-UHFFFAOYSA-N 426.256 4.011 5 40 IIBB CCOC(=O)CN(c1ccccc1-c1ccccc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 225012329 DOWOYPBRHCQFSR-UHFFFAOYSA-N 440.477 4.020 5 40 IIBB COc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1[N+](=O)[O-] 205664315 VXSRKOIFKBPIMK-YAXRCOADSA-N 448.840 4.222 5 40 IIBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccccc1/C=C1/N=C(c2ccco2)OC1=O 409192228 BLYVFHROZDZQNA-ZXJFHEOESA-N 430.372 4.151 5 40 IIBB NCCOCCOCCOCc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 1777699087 SBJIPGRUVHAOQK-UHFFFAOYSA-N 433.504 4.122 5 40 IIBB C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731123 JTPWPHDXHFWXCK-LBPRGKRZSA-N 444.908 4.088 5 40 IIBB COc1ccc2nccc(/C=C3/[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CCN3CC4)c2c1 8628934 HLNANWMLDWVFBH-BJYRUZDYSA-N 445.475 4.444 5 40 IIBB COc1ccc(Cn2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)c(OC)c1 8871233 QHQAZDJIPICBKN-UHFFFAOYSA-N 430.464 4.136 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1Cl 9904529 VNEJGOZUKTXGMU-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 12853915 XDZXMTGLBLQXCC-VWLOTQADSA-N 447.491 4.198 5 40 IIBB CCc1c(C(=O)OCC(=O)Nc2c(C)cccc2[N+](=O)[O-])cnn1-c1cccc(Cl)c1 40072557 YICDLTXHNCHTAF-UHFFFAOYSA-N 442.859 4.100 5 40 IIBB CCc1cccc(N(C(=O)c2cc([N+](=O)[O-])cc(S(C)(=O)=O)c2)[C@H]2C[C@H]3CC[C@H]2C3)c1 106918761 MCTHREWEWCWKRM-HOIFWPIMSA-N 442.537 4.396 5 40 IIBB O=C(NCc1ccccc1F)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 12517149 PSMWBUDSNSPHGX-UHFFFAOYSA-N 425.382 4.286 5 40 IIBB O=C(c1ccc(N[C@H](Cc2ccccc2)c2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1 32735912 PWDKHMBBDWHUOF-HSZRJFAPSA-N 431.492 4.463 5 40 IIBB COCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 35170062 IDBJAHRJNCMNMU-IBGZPJMESA-N 447.278 4.483 5 40 IIBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225559005 PWULNGOHMQOXFM-RXVVDRJESA-N 425.529 4.168 5 40 IIBB CC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@](O)(C(F)(F)F)[C@H]2C1 409099793 UFOZJYYGQGXAGA-FRIZHTMISA-N 427.423 4.049 5 40 IIBB Cc1sc2ncn3nc(-c4cccc(Cn5cc(Cl)c([N+](=O)[O-])n5)c4)nc3c2c1C 2731239 URVPFJSUOUXDEO-UHFFFAOYSA-N 439.888 4.429 5 40 IIBB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 14698605 HLNUVSAKTCQHKV-UHFFFAOYSA-N 444.900 4.461 5 40 IIBB COC(=O)c1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1 408570396 LIROKDWZWMKJJD-LJQANCHMSA-N 426.498 4.089 5 40 IIBB CCc1nc2c(c(=O)n1CCOC)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1 2306450 JPYOJVSTKHRYFN-UHFFFAOYSA-N 447.926 4.205 5 40 IIBB O=C(OCc1ccccc1[N+](=O)[O-])c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 11589466 AHWUGOWTPSAEMH-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB Cc1cc(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)cc(C)c1Cl 16269394 XIRLRPBKQRLSDV-UHFFFAOYSA-N 438.311 4.246 5 40 IIBB COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 20633347 IQBYIICQMWXVQS-LJQANCHMSA-N 442.859 4.076 5 40 IIBB CCOc1cc(C(=O)NCc2ccc(CN3CCCC[C@H]3C)cc2)c([N+](=O)[O-])cc1OC 46798963 OLDVIYXMXIOXSE-QGZVFWFLSA-N 441.528 4.307 5 40 IIBB C[C@@H]1CCCN(c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cn3)cc2[N+](=O)[O-])C1 108861364 INAGEUWIOFNMRN-ZIAGYGMSSA-N 446.891 4.064 5 40 IIBB O=C1N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1Cc1ccccc1 409243362 VWLYVYYGWKPAMD-HYARGMPZSA-N 429.432 4.267 5 40 IIBB CCc1nc2c(c(=O)n1C[C@@H]1CCCO1)c1nc3ccccc3nc1n2Cc1ccccc1 2233562 ZTWNIJLEOSNAPO-SFHVURJKSA-N 439.519 4.084 5 40 IIBB O=c1c2ccccc2n(Cc2nnc3sc(-c4ccccc4)cc(=O)n23)c2ccccc12 12376940 PTMLNHSPXDZZTP-UHFFFAOYSA-N 436.496 4.334 5 40 IIBB COc1cc(NC(=O)c2ccccc2I)c(Cl)cc1[N+](=O)[O-] 16194894 AYVYUGDFHFHRCR-UHFFFAOYSA-N 432.601 4.114 5 40 IIBB O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 16383991 UJIRXIJAFLJAEB-UHFFFAOYSA-N 444.702 4.283 5 40 IIBB COc1cc(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)ccc1OCc1csc(C)n1 29888202 PCGGGCRMKDHIMO-UHFFFAOYSA-N 425.466 4.150 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccccc1Cl 102710656 ZQCIRMREFLSTAI-HBMCJLEFSA-N 449.850 4.299 5 40 IIBB CC[C@@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 2400143 FQYXDUQKWYJMLT-CYBMUJFWSA-N 427.464 4.292 5 40 IIBB CC[C@@H](C)c1ccc(OCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1 17097731 JMWNHDPCEFBNFN-MRXNPFEDSA-N 431.920 4.489 5 40 IIBB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 57312584 OLFUTZQPJKVZLP-INIZCTEOSA-N 430.468 4.076 5 40 IIBB O=C1OC(c2ccc(I)cc2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-] 725931 IXVGEOJRKFVYBP-VLVOFSMPSA-N 446.200 4.100 5 40 IIBB C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C(N)=O)C1 9341497 VKZHRZGJBIAQMC-NSHDSACASA-N 425.466 4.392 5 40 IIBB O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccc(OCc2ccccc2)cc1 17094388 WYWTUTFWZKMOBU-UHFFFAOYSA-N 425.441 4.440 5 40 IIBB O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccccc1Br 17101106 UTTNQCJTAHEHTF-UHFFFAOYSA-N 437.300 4.094 5 40 IIBB Cc1noc(C)c1COc1ccc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 34762181 CYHZPPBBLDVSNP-UHFFFAOYSA-N 440.408 4.002 5 40 IIBB O=C(NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc([N+](=O)[O-])cc1 2301928 SOXJUECKHXADKN-UHFFFAOYSA-N 426.479 4.035 5 40 IIBB COc1ccc(NC(=O)COc2c(C)cc(Br)cc2Cl)c([N+](=O)[O-])c1 9127413 GPUJPYBNEGBCPR-UHFFFAOYSA-N 429.654 4.345 5 40 IIBB O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCc4ccccc4C3)c2)CC1 9271794 UAEGBVZLYGQDHW-UHFFFAOYSA-N 442.519 4.120 5 40 IIBB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccco3)nc2N1 9637099 ZNBXWAQATIZIEJ-FQEVSTJZSA-N 442.435 4.374 5 40 IIBB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(-c2ccccc2[N+](=O)[O-])o1 17094478 VNLAPQMCYPLVMU-UHFFFAOYSA-N 425.510 4.284 5 40 IIBB Cc1ccc(C(=O)Nc2cc(NC(=O)CN3CCCC[C@@H]3C)ccc2F)cc1[N+](=O)[O-] 32931690 RRNWDJSHZYDHLZ-HNNXBMFYSA-N 428.464 4.108 5 40 IIBB COc1ccccc1-n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1 2373615 KAKOKPVMCOSESB-UHFFFAOYSA-N 433.471 4.341 5 40 IIBB COc1ccc(-c2nn(Cn3cc([N+](=O)[O-])cn3)c(-c3ccc(OC)cc3)c2Cl)cc1 19630660 AALQLFDOKNUSQX-UHFFFAOYSA-N 439.859 4.498 5 40 IIBB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408638430 CFSZAELYXYKPBV-SNVBAGLBSA-N 438.665 4.002 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(Nc2ccc(C)cc2)s1 3237751 OPWBGDVCXWAMIV-UHFFFAOYSA-N 431.499 4.238 5 40 IIBB C[C@@H](OC(=O)/C=C/c1ccc(Br)o1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 11193974 KKNJUMWKCFWKLF-ILFKPUCNSA-N 443.637 4.187 5 40 IIBB CCOc1ccc(CC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 20859376 KEWLVTAQAHVGHK-UHFFFAOYSA-N 440.477 4.008 5 40 IIBB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl 21848241 KWGMWXDKZSJLHN-UHFFFAOYSA-N 442.825 4.028 5 40 IIBB O=C(/C=C/c1ccco1)Nc1ccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 39741459 FKTXKJUGSZJBPC-VAWYXSNFSA-N 445.391 4.142 5 40 IIBB CCOc1cc(C(=O)O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408635542 DIULNCZOZVGEKC-UHFFFAOYSA-N 427.163 4.155 5 40 IIBB Cc1cc(OCC(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc(C)c1Cl 4089291 OIDWYTGBPULZSJ-UHFFFAOYSA-N 438.311 4.246 5 40 IIBB COc1ccc(NC(C)=O)cc1N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 8780167 IMPKBKYCHITKJR-SNVBAGLBSA-N 440.378 4.020 5 40 IIBB CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1nc2ccccc2[nH]1 12630064 KCNNAVPCLSCSMQ-FQEVSTJZSA-N 443.529 4.065 5 40 IIBB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1 20883654 RYZGUOZGWNHHHG-INIZCTEOSA-N 449.463 4.400 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1 106710192 UANURJXMBRDFCJ-UYRXBGFRSA-N 448.460 4.061 5 40 IIBB O=C(c1ccco1)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 13591992 LXLYGQMNQNVYNM-FGJSELGCSA-N 443.459 4.096 5 40 IIBB Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cc([N+](=O)[O-])ccc1C 20063281 VAXONJYZTYOREH-UHFFFAOYSA-N 437.477 4.026 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Nc1ccc2c(c1)OC1(CCCCC1)O2 28367475 IVRPGTWSUZHJBI-CQSZACIVSA-N 427.457 4.474 5 40 IIBB C[C@@H](Nc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])c1nc2c(s1)CCCC2 78931173 VOVOZUHXZYMOSS-SECBINFHSA-N 435.449 4.397 5 40 IIBB Cn1c(-c2c(N)n(Cc3ccccc3)c(=O)c3cc([N+](=O)[O-])ccc23)nc2ccccc21 100221490 PWORGQBWGQJQHG-UHFFFAOYSA-N 425.448 4.094 5 40 IIBB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)O2)c1 409189513 PXKJSJRDADGQGX-ZHZULCJRSA-N 444.399 4.167 5 40 IIBB Cc1nc2c3c4c(sc3n3c(SCC(=O)c5ccccc5)nnc3n2n1)CCCC4 2231952 HIPVTWOLIAIGAJ-UHFFFAOYSA-N 434.550 4.149 5 40 IIBB CCc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)c1 2249010 YNBUETIOEWXMNW-IBGZPJMESA-N 439.519 4.333 5 40 IIBB CCc1nc2c(c(=O)n1CCCOC)c1nc3ccccc3nc1n2-c1ccc(C)cc1 2284832 DLOFSVJFXGYREM-UHFFFAOYSA-N 427.508 4.191 5 40 IIBB COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4OC)cnc32)cc1 2366825 JDWCPPBPYJNSGV-UHFFFAOYSA-N 449.470 4.290 5 40 IIBB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 9581384 LVKGUARUWHAASP-ZDUSSCGKSA-N 437.427 4.345 5 40 IIBB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)CC2)cc1 19640584 CBQHTFHRQMAQGP-UHFFFAOYSA-N 444.491 4.118 5 40 IIBB Cc1cccc(NC(=O)COC(=O)c2cccc(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1C 35933798 YZCHPFSRRUPBLF-UHFFFAOYSA-N 447.447 4.259 5 40 IIBB CCc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102735682 KQUUKWFYSLEOIV-RJGXRXQPSA-N 443.459 4.208 5 40 IIBB COc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1 408566298 FGMJOBWATMXSDW-QGZVFWFLSA-N 449.330 4.457 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)Sc1nnc(NCc2ccccc2)s1 3490797 NETWEDPRYLWAPH-GFCCVEGCSA-N 445.526 4.186 5 40 IIBB Cc1cc(-n2c(C)nc3ccccc3c2=O)ccc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 8860339 CNROVEDJBAJHEO-UHFFFAOYSA-N 428.448 4.471 5 40 IIBB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccc(I)c1 12653628 OEWVCVKMEMHXGT-UHFFFAOYSA-N 425.207 4.061 5 40 IIBB O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1N1CCOCC1 20611865 XNANXVWNPFHYKF-UHFFFAOYSA-N 439.512 4.497 5 40 IIBB COc1ccc(Br)cc1[C@H](CO)N[C@H](C)[C@H](C)Cc1ccccc1[N+](=O)[O-] 95451052 NIPDUJUCBARQPZ-LBTNJELSSA-N 437.334 4.256 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1cc(C)ccc1C)S(C)(=O)=O 220546233 NQPDYRZLWBVJQY-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB COC(=O)C1=C(NC(=O)Nc2ccc([N+](=O)[O-])cc2)OC(C)(C)[C@H]1c1ccc(Cl)cc1 5052945 APEJWPBLLUHSIY-KRWDZBQOSA-N 445.859 4.347 5 40 IIBB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 17836917 KQUUKWFYSLEOIV-ZLNRFVROSA-N 443.459 4.208 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 20573573 NIYHWFXNKHYQTN-OPJGWUQDSA-N 445.450 4.110 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2c([N+](=O)[O-])ccc3ncccc23)cc1Cl 32111860 NCLHJVHZFDJPKE-UHFFFAOYSA-N 430.873 4.322 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 59418754 MEMZBGHAQFNLRH-CAZKKTPXSA-N 430.847 4.342 5 40 IIBB COc1ccc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)c(C)c1 2761968 ITVZWZILHJQQLY-UHFFFAOYSA-N 445.273 4.171 5 40 IIBB O=[N+]([O-])c1ccccc1NC1CCN(CCCC2(c3ccc(F)cc3)OCCO2)CC1 5487906 SWWABTYZAPRWPJ-UHFFFAOYSA-N 429.492 4.290 5 40 IIBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(Br)cc1 8935091 YYJMGGZLZRNLKW-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-] 22219058 TVXUGMAIYUUHQS-UHFFFAOYSA-N 439.449 4.013 5 40 IIBB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 33658105 GJKPYHYYODMDLZ-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB Cc1cc(NC(=O)CN(C)Cc2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2C)n1 57435509 PRUMHSIANRCOPC-UHFFFAOYSA-N 427.892 4.121 5 40 IIBB COCCCN1C(=O)S/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C1=O 409221018 JIEUCONWZWBASN-CPNJWEJPSA-N 428.466 4.247 5 40 IIBB C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1C(=O)N(C)Cc1ccccc1 9226689 DTCJVGYINZHTRG-KRWDZBQOSA-N 433.464 4.273 5 40 IIBB C[C@@H](Nc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])c1ccc(OC(F)(F)F)cc1 32829924 QBEHWXAODYMHNS-CYBMUJFWSA-N 439.390 4.139 5 40 IIBB CCOC(=O)/C=C(/C)N1N=C2c3ccc(OC)cc3CC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1 100115011 LEEWAGAMSISGKO-JIUOVFQPSA-N 435.480 4.394 5 40 IIBB CC(C)C[C@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccccc1 222367781 BOOJWEAZAIVJFX-NRFANRHFSA-N 447.557 4.045 5 40 IIBB C[C@@]12C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]1ON(c1ccccc1)[C@H]2c1ccccc1 9272171 UOSGPBIVRHWILZ-IMSXRSKXSA-N 429.432 4.036 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 9311890 HBXSYPXOUMPLMU-HBMCJLEFSA-N 449.850 4.299 5 40 IIBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225558971 PWULNGOHMQOXFM-NQIIRXRSSA-N 425.529 4.168 5 40 IIBB CC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(O)c2c(=O)c3ccccc3oc2c1 9128725 UMJIVCDZHGORSD-GOSISDBHSA-N 447.443 4.262 5 40 IIBB C[C@@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 9284611 RRRVQDDCTATQPM-WTNCMQEWSA-N 441.440 4.441 5 40 IIBB CC(=O)c1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)c1 9613152 BAPUTQAVLDTJLU-UHFFFAOYSA-N 447.447 4.205 5 40 IIBB Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3n2)cc1 13602416 OFEYZCGIOOJWPE-UHFFFAOYSA-N 432.396 4.106 5 40 IIBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)C2CCCCC2)cc1 14135471 YUDUEZKNPHWFQF-UHFFFAOYSA-N 445.541 4.174 5 40 IIBB O=C(O)[C@H]1CS[C@H](c2ccccc2Cl)N1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 15303642 MDRVSRNVAYIPRD-GDBMZVCRSA-N 427.265 4.243 5 40 IIBB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1 222542979 TXJBAZCQMVBRAB-WOJBJXKFSA-N 447.557 4.024 5 40 IIBB CCc1ccc(NC(=O)c2c(N)c(C(=O)c3cccc([N+](=O)[O-])c3)n3ccccc23)cc1 9316817 RJSXUUYFWUAEHM-UHFFFAOYSA-N 428.448 4.475 5 40 IIBB Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccc(C(=S)N3CCCCC3)cc2)cc1[N+](=O)[O-] 13590259 VHNVFQOEMACKFM-UHFFFAOYSA-N 429.454 4.192 5 40 IIBB COc1ccc(N2C(=O)c3cccc4c(Br)c([N+](=O)[O-])cc(c34)C2=O)cc1 95470785 LICXRGZQPFDWFI-UHFFFAOYSA-N 427.210 4.320 5 40 IIBB Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)ccc1[N+](=O)[O-] 1102481 KJPAJHALJNIJHR-UHFFFAOYSA-N 432.498 4.426 5 40 IIBB COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 6924653 CRMOTTVEFKQSPM-BBITVKMKSA-N 426.428 4.000 5 40 IIBB O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1 8871023 XTBOESQAIMAARO-UHFFFAOYSA-N 425.404 4.332 5 40 IIBB CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(C)cc1[N+](=O)[O-])c1ccccc1 9441779 JMCJNCJKTQKOIR-HXUWFJFHSA-N 435.436 4.234 5 40 IIBB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)c(C)cc1Br 408649304 ZYRWYRSQTGJHMH-AWEZNQCLSA-N 446.301 4.274 5 40 IIBB Cc1ccc(NC(=O)Cc2nc(COC(=O)/C=C/c3ccccc3[N+](=O)[O-])cs2)cc1 3413156 ICQSBTWJVPRQKN-DHZHZOJOSA-N 437.477 4.298 5 40 IIBB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1 19631085 FHLDBVRKSMFFQM-QHHAFSJGSA-N 440.264 4.126 5 40 IIBB Cc1c(NC(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccccc2)c(O)c1C 26787022 BJOUREMEBHIQRL-UHFFFAOYSA-N 426.450 4.002 5 40 IIBB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O 409174596 VHCNTMLPOZVSKI-SXGWCWSVSA-N 431.857 4.232 5 40 IIBB COc1cccc(NC(=O)[C@@H](OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)c1 9923543 SKUWCWZISKQRKR-QFIPXVFZSA-N 449.463 4.206 5 40 IIBB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)co2)n1 8683851 IFHQXQMLFSKJJO-UHFFFAOYSA-N 447.856 4.120 5 40 IIBB CC1=C(C(=O)Nc2cccc(Cl)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 8843889 WPLVRCDDVCLFRR-MRXNPFEDSA-N 437.308 4.333 5 40 IIBB O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1c(-c2ccccc2)[nH]c2ccccc12 9084980 PDQZKFNTQLJGDQ-UHFFFAOYSA-N 425.400 4.222 5 40 IIBB C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCSc2cc(Cl)ccc2Cl)C1=O 9872878 OQJUETIVAAKCMO-SFHVURJKSA-N 440.308 4.461 5 40 IIBB C[C@H](Sc1nnc(CNc2cccc(Cl)c2)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1 13423962 AYQWRUGCVXSKFF-LBPRGKRZSA-N 446.920 4.108 5 40 IIBB CCOC(=O)C1CCN(C(=S)Oc2ccc3nc4[nH]c5ccccc5c4nc3c2)CC1 38282848 DJDPUPPLUGJXHQ-UHFFFAOYSA-N 434.521 4.203 5 40 IIBB Cn1c(SCC(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)nnc1-c1ccccc1 409412682 XKSCFMFPLPNIFD-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1OC 1453680 SGVBDHYNRWMRHS-UHFFFAOYSA-N 430.844 4.498 5 40 IIBB CC(=O)n1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)c(-c2ccccc2)n1 2256530 QOFPXPPRSYLTEP-NVMNQCDNSA-N 436.811 4.116 5 40 IIBB O=C(OCCCCN1C(=O)c2ccccc2C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 3448348 WSIZAYODXWFVDO-UHFFFAOYSA-N 434.404 4.088 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 225495923 GICXDTZHAALLIX-GHTZIAJQSA-N 425.529 4.168 5 40 IIBB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 6135595 NMROZVYTYSYYFJ-UHFFFAOYSA-N 440.529 4.166 5 40 IIBB O=C(O)C[C@@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(Cl)cc1 9060600 OLYOHABVKPJNFO-KRWDZBQOSA-N 448.906 4.183 5 40 IIBB O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9087008 OGHZRKSGIUMXFP-UHFFFAOYSA-N 434.477 4.447 5 40 IIBB COc1cc(NC(=O)COc2ncnc3sc4c(c23)CC[C@H](C)C4)c(C)cc1[N+](=O)[O-] 12533231 FUKUNLQYRVFRPM-NSHDSACASA-N 442.497 4.059 5 40 IIBB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1 12870194 RPGJWLHQPKOUJP-UHFFFAOYSA-N 432.358 4.238 5 40 IIBB O=C(COc1ccc([N+](=O)[O-])cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 95394255 XAGBOZOAVJSNPF-UHFFFAOYSA-N 438.311 4.061 5 40 IIBB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=c2\sc3nc4c(C)cc(C)cc4n3c2=O)o1 1064790 BRZPFARADJSAOM-JAIQZWGSSA-N 447.472 4.251 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 9231886 LBACXXBXPUFCEJ-SNVBAGLBSA-N 438.665 4.002 5 40 IIBB CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])s2)cc1 9506789 WGABILCVDQRNMM-UHFFFAOYSA-N 445.526 4.492 5 40 IIBB Cc1c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cccc1[N+](=O)[O-] 12986447 AMGQWJLGZXSHFC-UHFFFAOYSA-N 426.479 4.042 5 40 IIBB CC[C@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OC)cc1 2411835 KPJPOGRLBQPLRL-AWEZNQCLSA-N 441.491 4.350 5 40 IIBB CC(=O)NCCCc1ccc(C(=O)COC(=O)c2ccc(C(C)(C)C)c([N+](=O)[O-])c2)cc1 23297588 VZSUSRMCSLFASZ-UHFFFAOYSA-N 440.496 4.001 5 40 IIBB CC(C)Oc1ccc([N+](=O)[O-])cc1CN[C@H](c1cccc(C(F)(F)F)c1)c1nc[nH]n1 97162202 IJWIYPLJLRRDLS-GOSISDBHSA-N 435.406 4.398 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 14411231 NHLNLPBYLDDZPQ-UHFFFAOYSA-N 439.493 4.122 5 40 IIBB Cc1cc(N2CCC[C@H](n3nccc3C(F)(F)F)C2)nc(-c2cccc([N+](=O)[O-])c2)n1 95466013 KCJONWKHVIBIGL-INIZCTEOSA-N 432.406 4.417 5 40 IIBB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 217898524 MGQQJCDHUOMQCV-JXMROGBWSA-N 443.257 4.079 5 40 IIBB O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1[N+](=O)[O-])OCc1ccccc1 2572680 XXIJMZFDXMOASX-NRFANRHFSA-N 434.448 4.176 5 40 IIBB CCOc1ccc(NC(=S)NC(=O)c2cc(SC)ccc2Cl)c([N+](=O)[O-])c1 8450891 SJUDEWAICTXWST-UHFFFAOYSA-N 425.919 4.496 5 40 IIBB O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)c1 8741094 GYPXPOPENSURJG-UHFFFAOYSA-N 439.428 4.222 5 40 IIBB CC(C)(C)C(=O)Nc1ccccc1C(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 9062490 QZAOSWPFYUITHQ-UHFFFAOYSA-N 425.470 4.350 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCCC[C@@H]1c1nc2ccccc2o1 89874885 CDAXSGPAVCRJQI-OAHLLOKOSA-N 437.424 4.464 5 40 IIBB CCOC(=O)c1ccc(-n2cc(OC(C)=O)c3c2nc(C)n2c4ccccc4nc32)cc1 2430180 NLNUWYOJDOYIMQ-UHFFFAOYSA-N 428.448 4.237 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1 10364217 KUHIMLRCWCNEIO-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 20836708 AUVDJKPXPXILLE-OAQYLSRUSA-N 440.477 4.224 5 40 IIBB COc1ccc(C2=N/C(=C/c3cc(Cl)c(OC(C)C)c(OC)c3)C(=O)O2)cc1[N+](=O)[O-] 89887925 FMQWYHBOBZURDI-OVCLIPMQSA-N 446.843 4.397 5 40 IIBB CC[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222516509 ADSGAXSTKYTRAZ-MRXNPFEDSA-N 446.312 4.085 5 40 IIBB O=C(NN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccc([N+](=O)[O-])cc1 408653998 QHVZUBINTUQJHW-UHFFFAOYSA-N 449.033 4.149 5 40 IIBB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCn3c([N+](=O)[O-])cnc3C)cc12 3384111 SFGUHCBZDVSSHY-UHFFFAOYSA-N 445.888 4.319 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc(NCc2ccccc2)s1 3490796 NETWEDPRYLWAPH-LBPRGKRZSA-N 445.526 4.186 5 40 IIBB C[C@H](NC(=O)c1ccccc1NC(=O)COc1cc(F)ccc1[N+](=O)[O-])c1ccccc1 9507159 PQTLZTBXSJKVRJ-HNNXBMFYSA-N 437.427 4.242 5 40 IIBB Cc1ccc(NC(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] 13146380 ZXMSRJUIJYWEOJ-UHFFFAOYSA-N 447.658 4.424 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1cccc(Cl)c1 13685943 NFJLOKYKERBPCB-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 14272681 UVGXJATTZUHJMF-UHFFFAOYSA-N 446.442 4.320 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 15411112 MEFIUUUKKOUHQY-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB CCOc1ccccc1O[C@H](c1ccccc1)[C@@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1 34068543 WDILXXVWAWRMBW-NZQKXSOJSA-N 437.448 4.332 5 40 IIBB in-vitro O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(=O)n(Cc2ccccc2Cl)c1 40145609 LXTOBCNKIIDIIE-UHFFFAOYSA-N 429.885 4.189 5 40 IIBB COC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1Cl 225565528 CRGOKRHGDMAHQA-HNNXBMFYSA-N 448.903 4.349 5 40 IIBB O=[N+]([O-])c1cccc(-c2nnc(CSc3nnc(C4CC4)n3Cc3ccccc3)o2)c1 9120257 HEHLCBRYMNUAFT-UHFFFAOYSA-N 434.481 4.454 5 40 IIBB CC1(C)CC(Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC(C)(C)N1 12541871 FKIOTAATYFANOS-UHFFFAOYSA-N 432.546 4.117 5 40 IIBB COc1ccc(CCn2c(-c3ccccc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2326338 XXRCRIYFBOVCKG-UHFFFAOYSA-N 437.499 4.167 5 40 IIBB CCOc1ccc(NC(=O)COc2ccc(N(C)C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 8431975 OLORUFWXRXJYQR-UHFFFAOYSA-N 449.463 4.288 5 40 IIBB Cc1ccc2cc3c(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)nn(CC(C)C)c3nc2c1 9329850 VGBDKJJRQJOJGH-UHFFFAOYSA-N 439.497 4.258 5 40 IIBB O=C(CSc1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1)Nc1ccccc1 9364071 UMJBQEZRPSQMSF-UHFFFAOYSA-N 449.901 4.083 5 40 IIBB COc1ccc(C(C)=O)cc1COC(=O)[C@@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 9613009 UOEMEUHGDFMQSR-LLVKDONJSA-N 440.374 4.369 5 40 IIBB O=c1[nH]c(/C=C/c2cc(Cl)ccc2OCc2cccc(Cl)c2)nc(O)c1[N+](=O)[O-] 15009295 OZJHFPIKURYSMO-QPJJXVBHSA-N 434.235 4.440 5 40 IIBB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)cc2)C(=O)N1c1cccc([N+](=O)[O-])c1 102719794 ZFFMMHDTLNTBLD-PCCBWWKXSA-N 449.850 4.299 5 40 IIBB COc1cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc(OC)c1OC 408573687 UBPPOOJYGIAQDD-LJQANCHMSA-N 444.513 4.020 5 40 IIBB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 14087812 JZFHJMNKVQZLHU-UHFFFAOYSA-N 447.904 4.169 5 40 IIBB O=c1c2cc3c(=O)n(-c4cc(Cl)cc(Cl)c4)ccc3nc2ccn1C[C@H]1CCCO1 40398720 LNYWOCUAGZIZHW-MRXNPFEDSA-N 442.302 4.186 5 40 IIBB CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1cccc(Cl)c1 9823149 QFWVJNYRXUEYCK-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1ccc(-n2cnnc2SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1Cl 31844137 SFCIQDWYTSYULY-UHFFFAOYSA-N 428.861 4.480 5 40 IIBB CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 34877924 HOUIZKVLDWRTIY-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB O=C1[C@H]2C3c4ccccc4C(Cl)(c4ccccc43)[C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-] 59418763 KHLDBANMWNUTRJ-ZRDDSIGQSA-N 430.847 4.342 5 40 IIBB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 2649347 WDRSNEGBVWSZQH-UHFFFAOYSA-N 443.843 4.025 5 40 IIBB O=C(OCC(=O)N1CCCCCC1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 2658793 HWGOFJFNKBKSCV-UHFFFAOYSA-N 444.871 4.039 5 40 IIBB O=C1CCC[C@]2(c3ccc([N+](=O)[O-])cc3)[C@@H]1[C@H]1C(=O)CCC[C@@]12c1ccc([N+](=O)[O-])cc1 100491287 VBZAFOXGSKTOGM-WAPCQROESA-N 434.448 4.431 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccccc2)c1 224295570 FQVBKPPUOYPSCY-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 3308261 BCJRSJJRHFJVTB-STQMWFEESA-N 432.498 4.364 5 40 IIBB O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 102726269 HBXSYPXOUMPLMU-QHAWAJNXSA-N 449.850 4.299 5 40 IIBB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 224644916 SOHTZXWTAKCBGY-MRXNPFEDSA-N 443.931 4.267 5 40 IIBB CC[C@H](NC(=O)[C@H](CC)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)c1ccc(C)cc1 260511963 TXJBAZCQMVBRAB-PMACEKPBSA-N 447.557 4.024 5 40 IIBB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)s1 1875338 HYVWAOZWEDYSFN-GOSISDBHSA-N 448.460 4.173 5 40 IIBB CCN(CC)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2c(OC)cccc2s1 12140857 NHCOJIAHDXAPSJ-UHFFFAOYSA-N 428.514 4.202 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)OCc1cc(Cl)c2c(c1)OCCO2 14846597 DFZQXHUAXWZXKU-UHFFFAOYSA-N 435.863 4.323 5 40 IIBB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)s2)c1 14945401 WMZXNMYBUQPFQL-UHFFFAOYSA-N 446.510 4.170 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCC(Nc2ccc(F)cc2)CC1 48313688 JBMUYZBWHXZNAD-UHFFFAOYSA-N 447.410 4.108 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1 58058931 FXZCBADZKFXNBI-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc([N+](=O)[O-])c1O 409127605 OGVDRBQLBZXHQH-QGOAFFKASA-N 428.466 4.368 5 40 IIBB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 409199252 AQYHHXXSKHUPLB-RQZCQDPDSA-N 430.438 4.090 5 40 IIBB CCSc1nnc2c(n1)O[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)CC)c1ccccc1-2 684540 MDKNDGKKNHMVAT-HXUWFJFHSA-N 437.481 4.393 5 40 IIBB CCCCSC(C[C@@H](O)[C@H](O)COC(=O)c1ccc([N+](=O)[O-])cc1)SCCCC 4743044 SQHJTFPCDMQCNV-QZTJIDSGSA-N 445.603 4.256 5 40 IIBB CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-] 8741225 XLFWBKPURLJDCC-UHFFFAOYSA-N 439.390 4.101 5 40 IIBB O=C(CSc1ncnc2c1cnn2-c1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1 9517713 AHRYGTFCAZIXHF-UHFFFAOYSA-N 440.872 4.108 5 40 IIBB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 100979729 BAOOYJHBRZQXGB-VABKMULXSA-N 443.459 4.208 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1 8693892 WWRMTCUARDXEIK-UHFFFAOYSA-N 446.312 4.184 5 40 IIBB COc1ccccc1N(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1 9087866 IAPNMHCRHBSGJL-UHFFFAOYSA-N 429.432 4.292 5 40 IIBB CCOC(=O)CSc1nnc2c3sc4nc(CC(C)C)c5c(c4c3ncn12)CCC5 13282842 QEBQIJWRBGSFIC-UHFFFAOYSA-N 441.582 4.230 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1 6280095 RQRQLRRMMHAYQK-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)cnc32)cc1C 8834532 POBXANPORQCHEO-SFHVURJKSA-N 425.492 4.079 5 40 IIBB O=C(COc1cccnc1[N+](=O)[O-])N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96503695 UHOSVQULSRNEDZ-HQCWJRAXSA-N 448.435 4.378 5 40 IIBB CCN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1)S(=O)(=O)c1ccccc1 224361325 HMVJEKFPEZHHRI-UHFFFAOYSA-N 439.493 4.371 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OC)cc1 2367913 LHHGYXIDPIHCKF-CQSZACIVSA-N 427.464 4.041 5 40 IIBB Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)n1 3279788 BTGVJIJCMPPMGE-CHWSQXEVSA-N 449.554 4.172 5 40 IIBB C[C@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccco1 8792184 IIEDDONXHYQKFJ-HNNXBMFYSA-N 437.455 4.269 5 40 IIBB biogenic O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902817 MHGJBJVQRKHYND-UHFFFAOYSA-N 438.421 4.067 5 40 IIBB COc1cc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)c(C)cc1[N+](=O)[O-] 9373012 BGAIFTHHTQQACV-UHFFFAOYSA-N 448.431 4.331 5 40 IIBB O=C(COC(=O)c1cc(-c2ccccn2)nc2ccccc12)Nc1ccccc1[N+](=O)[O-] 9441272 ULVLOHXJYLSCJI-UHFFFAOYSA-N 428.404 4.001 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@@H](NCc1ccccn1)c1ccccc1 9492485 IMLSTNCAJXNPQE-IBGZPJMESA-N 441.285 4.222 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc([N+](=O)[O-])ccc3Cl)[C@H]2C(=O)N1c1ccccc1 13805383 XXNWPIAJAWISGN-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)n2)cc1 21138754 MVDVQAVYUGFKSO-SNVBAGLBSA-N 433.877 4.161 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 43732583 MDHZDXJPBFYMLT-LQNXUBFPSA-N 433.489 4.032 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 220734998 YLLAPQGXZAJEPH-GOSISDBHSA-N 439.921 4.048 5 40 IIBB O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 9850199 JOOZSPUUJRJULN-UHFFFAOYSA-N 445.840 4.333 5 40 IIBB C[C@H](NC(=O)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 102645946 YUUYQEFCXFQQEO-CSFVBSKPSA-N 447.333 4.157 5 40 IIBB O=C(O)c1ccccc1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O 1433763 GMRLAEWMGUTTPO-UHFFFAOYSA-N 441.193 4.009 5 40 IIBB O=C(Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cc(Br)ccc1Cl 8902370 YMZCFSIRGVVOKQ-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB Cc1ccc(NC(=O)[C@H](Sc2nnnn2-c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 9597065 KVZIAUIDEJHFSS-HXUWFJFHSA-N 446.492 4.351 5 40 IIBB O=C(CSCCCSCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 16400730 OSIODGSCLLPCGK-UHFFFAOYSA-N 434.495 4.425 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1Cl 20051101 IXSRQFVZCGZARA-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1cc(NC(=O)CSc2ncc(-c3cccc([N+](=O)[O-])c3)n2-c2ccccc2)no1 44086081 UUZJXFBEKUYIIF-UHFFFAOYSA-N 435.465 4.475 5 40 IIBB O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1ccccc1 58134064 JONDLNVSTVOSTR-UHFFFAOYSA-N 439.500 4.036 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2F)cc1 2280807 OERRAVXMBOFDAO-UHFFFAOYSA-N 439.428 4.222 5 40 IIBB CC(C)c1ccc(N2C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3Br)CC2=O)cc1 9231881 GQQIHUMIAPQVFC-CQSZACIVSA-N 446.301 4.472 5 40 IIBB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)OCc1ccccc1 13097470 XVGBNZILMADANB-FQEVSTJZSA-N 437.427 4.210 5 40 IIBB COc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4)cnc32)c1 2198914 GLDYUSQIQQFDRF-UHFFFAOYSA-N 433.471 4.341 5 40 IIBB O=[N+]([O-])c1cccc(-c2noc(CN3CCC[C@H]3[C@H]3CCCN3Cc3ccccc3)n2)c1 70017092 VLUQRVXTTYLSGB-YADHBBJMSA-N 433.512 4.274 5 40 IIBB O=C(c1cc([N+](=O)[O-])ccc1Cl)N1[C@H]2CC[C@H]1CC(O)(Cc1ccc(F)cc1F)C2 101864840 CFBDTNOXJPBFSE-HOTGVXAUSA-N 436.842 4.267 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224976273 ZYJHENFZBKRIOY-ZWKOTPCHSA-N 443.569 4.160 5 40 IIBB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 409355523 DNTGHYJMNOFLTL-UNOMPAQXSA-N 426.450 4.303 5 40 IIBB COc1cc(C(=O)c2c3ccccc3c3n(C)c(=O)c4ccccc4n23)cc(OC)c1OC 3211986 YOPKCBODRTYWFN-UHFFFAOYSA-N 442.471 4.201 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)cc1[N+](=O)[O-] 12520989 ZVWHFWPAVXWCMI-UHFFFAOYSA-N 443.403 4.071 5 40 IIBB COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 17094722 MDRJVMGWBYLLAT-XVNBXDOJSA-N 426.281 4.437 5 40 IIBB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 59417126 ZUUUKXAKDAOAHS-UHFFFAOYSA-N 440.418 4.485 5 40 IIBB O=C(c1cc2ccccc2cc1O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 36329446 LNFMWMXVOPXFPT-UHFFFAOYSA-N 445.397 4.435 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102743904 WEPISVQXWMCQEK-DNVJHFABSA-N 443.459 4.263 5 40 IIBB COc1ccc(-n2c(Sc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1OC 3406970 VZWBKALHJXBGAC-UHFFFAOYSA-N 435.461 4.462 5 40 IIBB Cc1cc(OCC(=O)N(Cc2nc(-c3cccs3)no2)C(C)(C)C)ccc1[N+](=O)[O-] 22257572 FXKDFKYPJZMKCA-UHFFFAOYSA-N 430.486 4.221 5 40 IIBB Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1 851593 QWNZPBYWJVZXLI-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CCc1cccc(CC)c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 57508550 YMBYBOQNLHKUAP-UHFFFAOYSA-N 447.539 4.029 5 40 IIBB Cc1ccccc1C(=O)N[C@@H](Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl 3019119 JDCPAPDQSRLQFD-HNNXBMFYSA-N 448.646 4.317 5 40 IIBB O=[N+]([O-])c1cccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)c1 6143785 RVELZYVEUJOKSH-UHFFFAOYSA-N 425.404 4.315 5 40 IIBB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 14273436 DOVWLAYLUFTQPA-UHFFFAOYSA-N 448.479 4.166 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1Br 16226693 AVUAVRPIEMIAIT-UHFFFAOYSA-N 444.694 4.146 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 224528252 KSTPBBGWMUYVJZ-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224632976 GIGAXFGRQAIEGO-NRFANRHFSA-N 425.529 4.025 5 40 IIBB O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1 997963 XNGZWWGRILIKTA-UHFFFAOYSA-N 449.692 4.186 5 40 IIBB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCCCC2)cc1[N+](=O)[O-] 1137565 GHOQHXTWOHLADS-ACCUITESSA-N 432.480 4.482 5 40 IIBB COc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCCC2)nc2cc([N+](=O)[O-])ccc21 10734717 IEKKSEBQOAMQPZ-AWEZNQCLSA-N 426.498 4.045 5 40 IIBB Cc1ccccc1N1O[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]1c1cccs1 12017544 OCTBGNLBMWPCNX-HSALFYBXSA-N 435.461 4.016 5 40 IIBB O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 16096067 FANCDQDOGRZOFP-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCc2ccc([N+](=O)[O-])cc2)n1C 35251282 BUATVIIXRXSMKS-LBPRGKRZSA-N 431.905 4.160 5 40 IIBB O=C1/C(=C/C2=C(N3CCOCC3)/C(=C/c3cccc([N+](=O)[O-])c3)CC2)N=C2CCCCCN12 38344788 VRRWBKAKERSSGW-SWNCQORESA-N 448.523 4.057 5 40 IIBB CC[C@H](C(=O)Nc1cc(Cl)ccc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535732 LWCHOZOBTSZZAX-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB Cc1ccc(Cn2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)cc1 2246720 HQUJRUSTWREKEG-IBGZPJMESA-N 439.519 4.139 5 40 IIBB Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2321975 ITZIWBHUTGPDCL-UHFFFAOYSA-N 435.465 4.391 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1C[C@H]1CCCO1 8834543 SKOGNMJGRVTLRK-MRXNPFEDSA-N 431.883 4.116 5 40 IIBB COc1ccc([C@H](CNc2ccc(C(N)=O)cc2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1 9130437 FPSNDWDVZPSXSQ-IBGZPJMESA-N 430.464 4.428 5 40 IIBB Cc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Cl)ccc1Br 10667263 HYPOINCRCSGWBC-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB O=C(c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1)N1CCC(n2nnc3c2CCCC3)CC1 58175041 MUNPJYKLLJKDHA-UHFFFAOYSA-N 446.511 4.286 5 40 IIBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 222949591 RFAUMTJIXYKVRR-GOSISDBHSA-N 443.569 4.162 5 40 IIBB Cc1c(NC(=O)COC(=O)c2cccc([N+](=O)[O-])c2)ccc(Br)c1Cl 408664065 JASMULCZSXRHOF-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB CCOC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C)c(OCc2ccccc2)c1[N+](=O)[O-] 1715272 UTBWPWJQXGAJNI-LJQANCHMSA-N 428.485 4.190 5 40 IIBB O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)c1 8934565 YQQJCFYCSUDUFP-UHFFFAOYSA-N 439.428 4.222 5 40 IIBB Cc1cc(C)c(OCC(=O)N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)c(Cl)c1 16267597 PMIXKGRFLMCIKL-UHFFFAOYSA-N 438.311 4.246 5 40 IIBB Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c1 17095916 JXCQOXXOHGAQTK-UHFFFAOYSA-N 428.514 4.034 5 40 IIBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 409175655 AGDXNCSBEAZLBW-UHFFFAOYSA-N 433.416 4.471 5 40 IIBB Cc1nc2ccccc2c2c(NC(=O)Cn3cnc4ccccc4c3=O)c3ccccc3n12 14912665 YOCOHVTUKVLPEP-UHFFFAOYSA-N 433.471 4.298 5 40 IIBB COc1cc(Cl)c([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC 408572652 RQHCUJNUHLKGJB-GOSISDBHSA-N 434.905 4.356 5 40 IIBB Cc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 3223803 IWRACLMZUCWNEB-UHFFFAOYSA-N 443.459 4.155 5 40 IIBB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)nc(O)c23)CO1 4126091 HTVPVHBBYPRGLC-UHFFFAOYSA-N 431.495 4.131 5 40 IIBB Cc1cc(-c2csc(NC(=O)CNC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)c(C)s1 10520963 APWRZXHDPCHCKM-UHFFFAOYSA-N 430.511 4.074 5 40 IIBB CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12998595 KTDOMXFMAFXBDZ-JXMROGBWSA-N 441.915 4.159 5 40 IIBB O=C(COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc([N+](=O)[O-])cc1 60591736 KTNFMXJIDRYXDW-UHFFFAOYSA-N 430.756 4.456 5 40 IIBB O=C(c1ccccc1Cl)N(Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 408681155 HGCZGXWGSDCQDY-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB CC1(C)c2cc(Br)ccc2N2CCC(=O)N[C@]21/C=C/c1cccc([N+](=O)[O-])c1 1316596 YTIDZAJDSWRMEB-ZQAUEJBPSA-N 442.313 4.385 5 40 IIBB O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 10187791 UDNMKOAXWVBIID-UHFFFAOYSA-N 435.333 4.215 5 40 IIBB O=C(NC(=S)Nc1ccc(C(=O)O)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 14269439 TVWOZDMDCGTJSO-UHFFFAOYSA-N 445.840 4.333 5 40 IIBB O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)OCc1cc(=O)n2c(n1)sc1ccccc12 32721554 OSCYRFPOHJJDEQ-SOFGYWHQSA-N 441.852 4.227 5 40 IIBB C[C@H](OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)c1nc(-c2cccnc2)no1 32876065 SJYXBKGPQGUPTA-HNNXBMFYSA-N 437.456 4.338 5 40 IIBB O=C(COC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc([N+](=O)[O-])cc1 2751319 KXDWHBYCOURSRH-UHFFFAOYSA-N 429.388 4.352 5 40 IIBB CCCCCCn1ccc2nc3ccn(-c4nc(C5CCCCC5)n[nH]4)c(=O)c3cc2c1=O 40399018 ZYCCNQFLTPMPEK-UHFFFAOYSA-N 446.555 4.447 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 3146050 RRVNKFJKULGWOJ-BKUYFWCQSA-N 446.419 4.221 5 40 IIBB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)cc1 10078329 MLKORTUOZODDMX-UHFFFAOYSA-N 444.491 4.118 5 40 IIBB COc1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1[N+](=O)[O-] 10368959 WKUOJPMGNHYEHA-HNNXBMFYSA-N 438.480 4.403 5 40 IIBB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12821573 AMZLHEOTICCIGZ-UHFFFAOYSA-N 446.435 4.085 5 40 IIBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 19631541 AUNLCGUAATWYMO-ZQFKLAOWSA-N 440.455 4.174 5 40 IIBB Cc1[nH]c2ccccc2c1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 25378486 POAGZPAZKFJMDU-UHFFFAOYSA-N 432.402 4.366 5 40 IIBB Cc1nc(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc1-c1nc(-c2cccs2)no1 31815193 GWCYJMGYVRVYHS-UHFFFAOYSA-N 443.466 4.156 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc([N+](=O)[O-])cc1Cl 224538020 UXGHVNPOSLERKX-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB O=C1C[C@@H](c2ccccc2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21 13634224 XJHHONLNTSPNII-INIZCTEOSA-N 431.477 4.238 5 40 IIBB O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCO[C@@H](c2ccc(Br)cc2)C1 62513268 XHGKJBZCCMLBAQ-GOSISDBHSA-N 430.258 4.052 5 40 IIBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)c(Br)c1 84501771 FYPIHDXXCMDULR-UHFFFAOYSA-N 425.182 4.177 5 40 IIBB Cc1ccc(NS(=O)(=O)c2ccc(NCCCCn3ccnc3)c([N+](=O)[O-])c2)c(C)c1 95460551 HGVNXDFHAUEKIC-UHFFFAOYSA-N 443.529 4.101 5 40 IIBB CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)NCCOc1ccc(C(F)(F)F)cn1 95460627 NKFFDGFZJRLGAH-UHFFFAOYSA-N 429.420 4.318 5 40 IIBB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 409213715 VAGUOMUHEBFGOI-GZTJUZNOSA-N 430.438 4.234 5 40 IIBB CCOc1cccc2sc(N(CCN(C)C)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc12 9603959 LYJAOHKLSUUSKM-UHFFFAOYSA-N 448.932 4.465 5 40 IIBB O=C(c1ccc(N2CCC[C@@H]2c2nc3ccccc3s2)c([N+](=O)[O-])c1)N1CCOCC1 33010908 YVYHPLPKKAUSJS-GOSISDBHSA-N 438.509 4.018 5 40 IIBB O=C(Nc1ncc(Br)cc1Br)c1ccc(Cl)c([N+](=O)[O-])c1 3069806 PMWGWVJXSLKWQZ-UHFFFAOYSA-N 435.459 4.421 5 40 IIBB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccccc1[N+](=O)[O-])c1ccccc1 12137650 QJGDQYUNZRFGJV-DLBZAZTESA-N 433.464 4.492 5 40 IIBB CC1(c2ccccc2)COC2(OC1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)c1ccccc12 12402446 ODHJCQDDRMRKBR-UHFFFAOYSA-N 430.460 4.299 5 40 IIBB COc1ccccc1NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408739317 ZLGNSNBUIDVMLT-OAQYLSRUSA-N 449.463 4.080 5 40 IIBB Cc1ccc(N2C(=O)c3ccc(C(=O)OCc4cccc([N+](=O)[O-])c4)cc3C2=O)c(C)c1 409180098 WMARTPJUKADQOQ-UHFFFAOYSA-N 430.416 4.369 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1Br)[C@H](NCc1ccccn1)c1ccccc1 9492486 IMLSTNCAJXNPQE-LJQANCHMSA-N 441.285 4.222 5 40 IIBB O=C1C[C@H](c2cccs2)Cc2nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn3cc21 13634411 WLRMVTUDHFVMEK-CYBMUJFWSA-N 437.506 4.299 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(C(=O)N2CCCC2)cc1 22865215 SLCBSUGDGXSNPG-UHFFFAOYSA-N 425.488 4.029 5 40 IIBB O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2cccc([N+](=O)[O-])c2)n1 1392528 JMRNUSBGEKLLTL-UHFFFAOYSA-N 427.342 4.012 5 40 IIBB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc([N+](=O)[O-])cc1)CC2 12853918 XDZXMTGLBLQXCC-RUZDIDTESA-N 447.491 4.198 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 13137125 QZLOUPPDRMUCPU-UHFFFAOYSA-N 443.456 4.201 5 40 IIBB Cc1ccccc1N(C(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)[C@H](C)NC(=O)OC(C)(C)C 35299365 PLEVWHLCJRIVMO-INIZCTEOSA-N 441.484 4.298 5 40 IIBB O=C1S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1Cc1ccc(F)cc1Cl 106745404 JDKCCJFBKHBNBB-XRVIQIRUSA-N 436.804 4.353 5 40 IIBB CCOP(=O)(OCC)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 2334061 WEPBQRMTZISEFA-LBPRGKRZSA-N 433.612 4.287 5 40 IIBB COc1ccccc1Cn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3)cnc21 2354217 DMNUNMDKCYFGIH-UHFFFAOYSA-N 433.471 4.341 5 40 IIBB Cc1ccc(N(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)S(C)(=O)=O)cc1C 10325657 NJACJDXRZPMOOP-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB CCOC(=O)c1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc([N+](=O)[O-])c1 12997130 GXBWWKVTEJPVQE-CQSZACIVSA-N 439.493 4.401 5 40 IIBB O=C(NC(=S)NCc1ccc(-c2nc3ccccc3o2)cc1)c1cccc([N+](=O)[O-])c1 17097911 GFBUSEQTXMDZJY-UHFFFAOYSA-N 432.461 4.208 5 40 IIBB CC1=C(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)[C@@H](c2ccccc2[N+](=O)[O-])n2ncnc2N1 36067930 MXCAHEBFGHVXDZ-WHIZCHOSSA-N 439.516 4.479 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c(C)c1 101154766 WKNBXXKEUJIMDM-ZRBLBEILSA-N 443.459 4.263 5 40 IIBB CCn1c(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1 6878529 YKLCHPISJRKTJR-ZDUSSCGKSA-N 427.486 4.001 5 40 IIBB COc1ccccc1NC(=O)COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1 33327494 OTCURKHDKKVPIK-UHFFFAOYSA-N 446.419 4.338 5 40 IIBB COc1ccc(-n2c(C)nnc2S[C@@H](C[N+](=O)[O-])c2ccc(OC)c(Cl)c2)cc1 408574542 VDPDHCCGMQKLRB-SFHVURJKSA-N 434.905 4.356 5 40 IIBB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccccc1[N+](=O)[O-] 408646058 NPRXAMYPGXMBLF-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc12 2151843 FJYCBMQZZZPIND-ZDUSSCGKSA-N 427.453 4.082 5 40 IIBB biogenic COc1ccc(NC(=O)Cn2nc(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 6924664 IMAVAHAAIZUTFH-UHFFFAOYSA-N 429.436 4.168 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc([N+](=O)[O-])cc1)N(CCCOC(C)C)C3=O 9192516 BHAMKQBWJPRPDS-NRFANRHFSA-N 436.464 4.370 5 40 IIBB Cn1c(-c2ccc(Br)cc2)cnc1NCc1cc2c(cc1[N+](=O)[O-])OCO2 9805437 DZUQQMFHSWMASS-UHFFFAOYSA-N 431.246 4.099 5 40 IIBB CC[C@@H](C)N(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257246 ZFTWHZJPKKGPMM-QGZVFWFLSA-N 438.484 4.468 5 40 IIBB O=C(CCCc1cccs1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 22403635 KAZHKRDGQCTJKM-UHFFFAOYSA-N 430.507 4.451 5 40 IIBB O=C(COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)NCc1ccccc1 8792199 VSRJYSQAGXZNCF-UHFFFAOYSA-N 433.467 4.287 5 40 IIBB biogenic COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1[N+](=O)[O-] 9126287 FNWQWKXUGYVKGG-UHFFFAOYSA-N 445.419 4.023 5 40 IIBB Cc1cc(Br)ccc1NC(=O)c1ccc(=O)n(Cc2cccc([N+](=O)[O-])c2)c1 10187966 PEQLCMSMDJWNAL-UHFFFAOYSA-N 442.269 4.128 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N(CC)CC)cc2C)cc1[N+](=O)[O-] 17097039 FQKJTCYNTNPJBO-UHFFFAOYSA-N 430.530 4.275 5 40 IIBB CC(C)[C@H](NC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCCCO2 32741430 OKRCBRSWCXSLLP-BVBLWJPBSA-N 440.452 4.012 5 40 IIBB Cc1nc(C)c([C@H](C)NC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 58439037 FGEPOHGLYMRVDZ-XJKSGUPXSA-N 434.518 4.111 5 40 IIBB Cc1ccccc1Cn1c(=O)n(Cc2ccccc2C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21 59639046 ATHAZOAWKVKMLC-UHFFFAOYSA-N 432.436 4.333 5 40 IIBB O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC[C@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 78970054 AVYUXWLJBFZLIZ-KKSFZXQISA-N 442.903 4.215 5 40 IIBB Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101124159 LRTXWKMPYITVEG-ZLNRFVROSA-N 443.459 4.263 5 40 IIBB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nnc2-c2cccnc2)cc1 6280195 SGESPCCWIHBBOY-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB COc1cc(C)c(NC(=O)[C@H](C)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 8861825 YCTPAHDYVKUBMJ-NSHDSACASA-N 427.379 4.378 5 40 IIBB COc1ccc([C@H]2CCCN2C(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)c(OC)c1 15830102 HWYLWWYPZFTVIX-HXUWFJFHSA-N 439.512 4.192 5 40 IIBB O=C(OCC(=O)N1CCCc2cc([N+](=O)[O-])ccc21)c1ccc(-c2ccc(O)cc2)cc1 16801141 SINZCTUFROFVAQ-UHFFFAOYSA-N 432.432 4.104 5 40 IIBB COc1ccccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408739314 ZLGNSNBUIDVMLT-NRFANRHFSA-N 449.463 4.080 5 40 IIBB CCOc1ccc(-c2cc(C(=O)O)c3c(-c4cccc([N+](=O)[O-])c4)[nH]nc3n2)cc1OC 20492282 KGKCVMJYOFJRBI-UHFFFAOYSA-N 434.408 4.306 5 40 IIBB O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ncccc2C(F)(F)F)CC1 33376804 ISIRHPSKFBNQDO-UHFFFAOYSA-N 429.786 4.016 5 40 IIBB COc1cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc(OC)c1OC 408571971 QDNBOGIMQFQRDO-IBGZPJMESA-N 444.513 4.020 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccccc3)c2ncn1Cc1ccc2c(c1)OCO2 2211383 DAWKTNNJYGIZGQ-UHFFFAOYSA-N 447.454 4.061 5 40 IIBB CC[C@@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc([N+](=O)[O-])cn1 2732299 HDPDPBOYNGXACK-HNNXBMFYSA-N 444.908 4.284 5 40 IIBB CCOc1c(I)cc(CNc2ccc([N+](=O)[O-])cc2)cc1OC 408608032 MBIAWBTYZNSWBZ-UHFFFAOYSA-N 428.226 4.219 5 40 IIBB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 409183896 UQWQPWVZZSVNAH-NTEUORMPSA-N 437.477 4.356 5 40 IIBB Cc1cc(C)c(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c(C)c1 1799320 UODJUWJLWYJNIV-UHFFFAOYSA-N 431.495 4.062 5 40 IIBB COc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)c(C)cc1[N+](=O)[O-] 9097143 VXBBMGZIUQIABS-UHFFFAOYSA-N 430.432 4.045 5 40 IIBB O=[N+]([O-])c1ccc(NCCNc2cccc3ccccc23)c(S(=O)(=O)N2CCCC2)c1 9130926 FFOGTMNIFAOHRG-UHFFFAOYSA-N 440.525 4.057 5 40 IIBB CCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O 12653549 XJWQQEDAAGIPTN-UHFFFAOYSA-N 432.889 4.099 5 40 IIBB O=C(c1ccc2sc3nc4ccccc4nc3c2c1)N1CCN(c2ccccn2)CC1 408974589 BQKXQFZOXGXEIE-UHFFFAOYSA-N 425.517 4.355 5 40 IIBB Cc1cccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)cc3)C(=O)O2)c1 408976263 QDJDLRZXHHNRDN-BKUYFWCQSA-N 428.400 4.467 5 40 IIBB CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 8836770 IXBPTNKCHJLJTL-UHFFFAOYSA-N 433.899 4.364 5 40 IIBB CCc1ccccc1NC(=O)c1c(N)c(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12 9316869 MZXOOMYHBKTUBZ-UHFFFAOYSA-N 428.448 4.475 5 40 IIBB COc1ccc([C@@H]2c3c(oc4c(ccc5ccccc54)c3=O)C(=O)N2CCCN(C)C)cc1 11614638 URWVHLSSAWHSHB-HSZRJFAPSA-N 442.515 4.452 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCCN(Cc2ccc(F)cc2)CC1 29096158 VYWTUBYQYBKIQZ-UHFFFAOYSA-N 443.522 4.028 5 40 IIBB O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc([N+](=O)[O-])cc1Cl 36394976 HPCMLDQGODRHPT-UHFFFAOYSA-N 428.798 4.061 5 40 IIBB CN(C)c1ccc(C(=O)c2ccccc2C(=O)N2CCc3ccc(F)cc32)cc1[N+](=O)[O-] 59006645 AIWHAHWLVGMDBL-UHFFFAOYSA-N 433.439 4.234 5 40 IIBB COC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc([N+](=O)[O-])cc1)CCC2 103421173 OYDBGQFSAOYPRR-SSZFMOIBSA-N 432.432 4.350 5 40 IIBB COc1cc(OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1[N+](=O)[O-] 219822602 FBHBMKUHZWRLRV-MRXNPFEDSA-N 449.463 4.112 5 40 IIBB COc1ccc(-n2nc(C(=O)Nc3cccc([N+](=O)[O-])c3)nc2-c2cccc(C)c2)cc1 408693818 FHQGOMSDXWWWDN-UHFFFAOYSA-N 429.436 4.412 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 6194305 HSRIMPSOOFXOJQ-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc([N+](=O)[O-])c2)c1 9016009 DFSSAJZMMZWLGA-OAQYLSRUSA-N 427.416 4.463 5 40 IIBB O=C1c2ccccc2N[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(N2CCOCC2)cc1 9423254 AQZMEBJYFQLFRF-HSZRJFAPSA-N 430.464 4.203 5 40 IIBB O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1 10187906 BLYYPXIUBCTBBT-UHFFFAOYSA-N 435.333 4.215 5 40 IIBB COc1ccccc1-n1c(SCC(=O)N2CCCC[C@@H]2C)nc2cc([N+](=O)[O-])ccc21 13778688 QXTYKSFYUCPGIR-HNNXBMFYSA-N 440.525 4.435 5 40 IIBB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(C[C@H]1CCCO1)C3=O 9185499 NVDSPUKWHDYOCA-UTKZUKDTSA-N 434.448 4.042 5 40 IIBB CCOC(=O)Cc1csc(NC(=O)c2ccc(Nc3ccccc3)c([N+](=O)[O-])c2)n1 10323728 KTQSEYHLNSZGFJ-UHFFFAOYSA-N 426.454 4.153 5 40 IIBB Cc1ccc(C2=NN(C(=O)COC(=O)c3cccc([N+](=O)[O-])c3C)[C@H](c3ccco3)C2)cc1 11398053 HNTARAVWAXMFMG-NRFANRHFSA-N 447.447 4.339 5 40 IIBB C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 12522056 AWWKFLKFVUKGRP-ZDUSSCGKSA-N 437.327 4.144 5 40 IIBB CCCCc1ccc(NC(=O)[C@@H](CC)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 222538792 AJCUHRFQIRDXRV-HXUWFJFHSA-N 447.557 4.429 5 40 IIBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223705211 MWRSTHGFROOEGZ-OAQYLSRUSA-N 425.529 4.169 5 40 IIBB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cc1[N+](=O)[O-] 224532021 ZAYSVZYRZDGZHY-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB CCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1 2302221 IWEMLHPBMLHLHB-UHFFFAOYSA-N 427.508 4.460 5 40 IIBB O=[N+]([O-])c1cccnc1Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 9127497 NXVJQJWSTYFXML-UHFFFAOYSA-N 449.286 4.297 5 40 IIBB CCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 13476238 SUSVDPZAASCIHN-RCCKNPSSSA-N 433.464 4.460 5 40 IIBB O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17102036 VEDDSWAYHIONQD-UHFFFAOYSA-N 438.431 4.341 5 40 IIBB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])o1 19929139 JFKPVWVLNSNVFC-UHFFFAOYSA-N 434.861 4.346 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N[C@H]1CCOc2ccccc21 25370626 LKKRAGOEYVSFBZ-SFHVURJKSA-N 431.514 4.095 5 40 IIBB CCOc1ccc(-c2csc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])o4)n(C)n3)n2)cc1 35683036 PISYYYUIQSLARQ-UHFFFAOYSA-N 439.453 4.363 5 40 IIBB O=C(COc1cccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)c1)Nc1ccc(F)cc1 40488346 RMEADRXLJIQIRG-UHFFFAOYSA-N 434.383 4.468 5 40 IIBB Cc1ccc(-n2nc(C)c(CC(=O)NCCNc3ccccc3[N+](=O)[O-])c2C)cc1Cl 48324356 HBKVXFKGSWXBFJ-UHFFFAOYSA-N 441.919 4.130 5 40 IIBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225174879 MBQYIHPTBWVZGX-JKSUJKDBSA-N 431.920 4.123 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1(c2cccc(F)c2)CCCC1 3270545 DLTKRHUUEZXOGQ-CQSZACIVSA-N 430.432 4.125 5 40 IIBB Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1 21595534 PGOUCJLBLICGHQ-UHFFFAOYSA-N 438.465 4.184 5 40 IIBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225174950 MBQYIHPTBWVZGX-HOTGVXAUSA-N 431.920 4.123 5 40 IIBB O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1)OCc1ccccc1 408738182 QGNKOCKSQWGJBD-OAQYLSRUSA-N 437.427 4.210 5 40 IIBB Cc1ccc(NC(=O)[C@H](OC(=O)c2cccnc2Cl)c2ccccc2)c([N+](=O)[O-])c1 9425407 GEUSSIISGRWOND-GOSISDBHSA-N 425.828 4.488 5 40 IIBB COc1ccc(-c2csc(NC(=O)CCNc3ccccc3[N+](=O)[O-])n2)cc1OC 10894644 YZBXPOMMYMTWQW-UHFFFAOYSA-N 428.470 4.176 5 40 IIBB CC(C)N(CCNC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)C(C)C 14062067 JXKGELXEPMWAQQ-UHFFFAOYSA-N 444.498 4.065 5 40 IIBB O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 19642419 BDRLCOVDCGWXIO-UHFFFAOYSA-N 444.919 4.327 5 40 IIBB C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1 57312589 OLFUTZQPJKVZLP-MRXNPFEDSA-N 430.468 4.076 5 40 IIBB COc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc([N+](=O)[O-])c(OC)c3)n2)cc1 408557603 PGMDVCQTMLRMOB-UHFFFAOYSA-N 440.481 4.108 5 40 IIBB CN(C)c1ccc(NC(=S)Nc2ccc3nc4cc5c(cc4nc3c2)OCCO5)cc1 408993430 CUJNZIRTRXVOGD-UHFFFAOYSA-N 431.521 4.429 5 40 IIBB CC(C)Oc1ccccc1/C=C1\SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O 409326362 AXVBFWIPBWZGNC-ODLFYWEKSA-N 426.450 4.301 5 40 IIBB Cn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Br)cc1 902368 BEIJEIYZZVJXDB-UHFFFAOYSA-N 433.287 4.128 5 40 IIBB COc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccc([N+](=O)[O-])c2)cc1 2628663 XQCSLUPAGUKJLX-UHFFFAOYSA-N 428.448 4.386 5 40 IIBB aggregator O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc([N+](=O)[O-])cc1Cl 9139041 PYAWZEZMNYXTIG-UHFFFAOYSA-N 425.828 4.081 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2C)cc1 10315137 XDODGWHFALYBLH-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB COC(=O)CCCCCCCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 15304428 HDEFVENRBJNRRZ-UHFFFAOYSA-N 434.942 4.210 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Nc1ccc2c(c1)OC1(CCCCC1)O2 28367483 IVRPGTWSUZHJBI-AWEZNQCLSA-N 427.457 4.474 5 40 IIBB CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 35828087 UCKQUOYGFUKWRC-OPJGWUQDSA-N 445.450 4.110 5 40 IIBB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 48313114 HEFPDAJXDWJIGV-UHFFFAOYSA-N 446.356 4.044 5 40 IIBB Cc1cc2nc3s/c(=C\c4ccc(Oc5ccc([N+](=O)[O-])cn5)cc4)c(=O)n3c2cc1C 408785992 DJDGWBKKECWPSX-JAIQZWGSSA-N 444.472 4.169 5 40 IIBB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C1=O 409074416 ZIIATUKSTJEPTA-KOLYXTFFSA-N 436.829 4.106 5 40 IIBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)CC1 57316824 UZZAJWPZTOAVJD-UHFFFAOYSA-N 444.919 4.195 5 40 IIBB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(oc(=O)c3cc(OC)ccc32)c1C 2096046 CZCAOHXIBNDALU-GOSISDBHSA-N 441.480 4.472 5 40 IIBB biogenic COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c(=O)n(CCC(C)C)cnc32)c1 2401895 SCNQENAZPDBMNO-UHFFFAOYSA-N 443.507 4.347 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1c2ccccc2Oc2ccccc21 3237314 BLCDRMRJCTZOIH-UHFFFAOYSA-N 434.404 4.023 5 40 IIBB Cc1sc2nc(CSCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])[nH]c(=O)c2c1C 9493416 JIXBNMYKWOUAGH-UHFFFAOYSA-N 438.918 4.035 5 40 IIBB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc([N+](=O)[O-])cc1 15015958 MXCNCGALYIAYAW-FQEVSTJZSA-N 437.481 4.393 5 40 IIBB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 17096676 YWDAULSASCNFTP-UHFFFAOYSA-N 429.782 4.356 5 40 IIBB O=C(COc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)Nc1nccs1 604404085 CAMSKGFVSCTRCF-UHFFFAOYSA-N 426.457 4.066 5 40 IIBB biogenic CCN(CC)C(=O)c1sc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OC(C)C)c1C 667253 ZTDQFGYOQOOZEQ-UHFFFAOYSA-N 447.513 4.264 5 40 IIBB CCOC(=O)NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F 2050350 AMYAOXSAFVMGGQ-UHFFFAOYSA-N 432.302 4.183 5 40 IIBB O=C(c1cccs1)c1noc(-c2ccc([N+](=O)[O-])cc2)c1S(=O)(=O)c1ccccc1 3848884 DKTCVPJVNRYKPG-UHFFFAOYSA-N 440.458 4.375 5 40 IIBB biogenic CCc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc([N+](=O)[O-])c1)N(c1cc(C)on1)C3=O 8969379 TULCKWKWRCUXFT-HXUWFJFHSA-N 431.404 4.310 5 40 IIBB Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)cc1 9062365 JYAVVIUPQPWQCW-UHFFFAOYSA-N 443.419 4.458 5 40 IIBB CCOc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)c([N+](=O)[O-])cc1OC 12785275 YOADPZXNIHAUNS-IBGZPJMESA-N 447.919 4.222 5 40 IIBB Cc1c(O)ccc2c1oc1c(-c3ccc[nH]c3=O)c3c(=O)[nH]n(C4CCCCC4)c3nc12 79488078 IZHGITRDBIBHOG-UHFFFAOYSA-N 430.464 4.499 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 102736758 ZZNCQVJBBNCZSD-NJYVYQBISA-N 449.850 4.299 5 40 IIBB O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1)c1ccc(Br)cc1 830453 JQYKHDNIJZYZPR-UHFFFAOYSA-N 430.214 4.455 5 40 IIBB Cn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 9328087 BEBZWPJOXKYTBM-UHFFFAOYSA-N 438.509 4.156 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cccc(OC[C@H]2CCCO2)c1 12536965 QFYGWGKKGSYRIZ-HXUWFJFHSA-N 428.488 4.351 5 40 IIBB O=C(NCc1ccc(Cl)cc1)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 12649137 MAZSNLUSCWPJJF-UHFFFAOYSA-N 449.692 4.186 5 40 IIBB O=C(COc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 21336365 ZVCGICJFGYACFF-UHFFFAOYSA-N 446.868 4.099 5 40 IIBB O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)c1ccc(Cl)c([N+](=O)[O-])c1 1050519 CKGUCBXCKTUOMF-UHFFFAOYSA-N 438.050 4.473 5 40 IIBB Cc1c(OCC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc2c1oc(=O)c1ccccc12 9433861 AQUBEULQHAFPKH-UHFFFAOYSA-N 446.478 4.121 5 40 IIBB O=[N+]([O-])c1ccc(N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1 12639232 ILIQIWHFBRNSGH-UHFFFAOYSA-N 436.472 4.127 5 40 IIBB COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c1 21124232 WYICBTUULYIHIY-ONEGZZNKSA-N 442.211 4.479 5 40 IIBB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)c2ccccc2)cc1 408688889 XAUSYDMGQVUGGN-JOCHJYFZSA-N 437.473 4.201 5 40 IIBB CCN1C(=O)S/C(=C/c2cccc(OC)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O 409366653 UBWCSDGDIGLYSC-CXUHLZMHSA-N 445.409 4.360 5 40 IIBB CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1 3501279 CNFBNTCHQAFUOM-ZDUSSCGKSA-N 427.486 4.001 5 40 IIBB C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1 9429839 LVUUEQMOEUGJLM-KRWDZBQOSA-N 446.478 4.201 5 40 IIBB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])n2nc(-c3ccco3)nc2N1 9637102 ZNBXWAQATIZIEJ-HXUWFJFHSA-N 442.435 4.374 5 40 IIBB NC(=S)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1 96400848 QJRKKZNCCYNRRE-MNTJVKBFSA-N 437.481 4.343 5 40 IIBB CCc1s/c(=N\C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(C)c1-c1ccc(F)cc1 409206172 IECUGLVMIMQCCL-VZCXRCSSSA-N 430.417 4.013 5 40 IIBB COc1c2c(cc3c1[C@H](CC(=O)Cc1ccc(OC(C)C)cc1)[N+](C)(C)CC3)OCO2 1280030 KLYGNYJXDXQOEU-NRFANRHFSA-N 426.533 4.087 5 40 IIBB biogenic O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 3315962 FKFHANCLMIEDIU-UHFFFAOYSA-N 445.884 4.230 5 40 IIBB O=C(Cc1ccc([N+](=O)[O-])cc1)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 8721577 UMTMXLCGMKMUCH-UHFFFAOYSA-N 436.376 4.264 5 40 IIBB CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 8834552 FSVRTDSUAKZVOS-UHFFFAOYSA-N 441.491 4.101 5 40 IIBB O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1 17094391 AYAUKYIYLNMODY-UHFFFAOYSA-N 425.441 4.440 5 40 IIBB O=[N+]([O-])c1ncccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25784485 BKSVINDDYDIMAD-UHFFFAOYSA-N 449.492 4.286 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccc(F)cc2)c1 224172905 BFYVSEFYCFAIPK-UHFFFAOYSA-N 443.456 4.120 5 40 IIBB COc1cc2c(cc1OC)C[N@+](C)(C[C@H](C)OC[C@@H]1CCC[N@@+]3(C)CCCC[C@H]13)CC2 247636303 DQIWXFKZQSJBGC-GUVULPRESA-N 432.649 4.021 5 40 IIBB O=C(CCCC(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cccc([N+](=O)[O-])c1 408664049 IUXJPVGBPKBKIW-UHFFFAOYSA-N 435.436 4.039 5 40 IIBB O=C(Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)[C@H]1CCCN1C(=O)Oc1ccccc1 408738328 RNMGEQHXIQUBAF-GOSISDBHSA-N 438.465 4.320 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)CCSc1ccccc1Cl 3262069 GBJQEQQDBCDGRX-LBPRGKRZSA-N 438.889 4.309 5 40 IIBB COc1cccc(-c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)n(C)c3ccccc3c2=O)c1 9089733 IVFAGXYINNXHKJ-UHFFFAOYSA-N 429.432 4.375 5 40 IIBB CCOc1cc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])s3)o2)cc(OCC)c1OCC 9274769 FFNBDVCKESBHTP-UHFFFAOYSA-N 448.457 4.155 5 40 IIBB COc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)c([N+](=O)[O-])c1 9509807 OWFMFZBHAZRKOX-RVDMUPIBSA-N 444.490 4.449 5 40 IIBB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 10253758 PELWFZSUPKPTLJ-UHFFFAOYSA-N 431.514 4.190 5 40 IIBB CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)Cn1c(-c2cscn2)nc2ccccc21 12535384 KARPXHCFIORUIG-UHFFFAOYSA-N 441.900 4.380 5 40 IIBB O=C1[C@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 101035062 HBXSYPXOUMPLMU-NJYVYQBISA-N 449.850 4.299 5 40 IIBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223809726 NUUNHDKZYJSRDS-HXUWFJFHSA-N 429.492 4.000 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1cc([N+](=O)[O-])ccc1Cl 224538088 PNOCLKOUWCSWKZ-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB CCOP(=O)(OCC)O[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 1637906 KAMNHDQESIZJNO-ZWKOTPCHSA-N 440.345 4.475 5 40 IIBB COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 2302456 LGIJFJIZOVPIKJ-UHFFFAOYSA-N 433.899 4.282 5 40 IIBB Cc1ccc2c(CC(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)coc2c1 9630768 WRCRVLVAFXOEFN-UHFFFAOYSA-N 436.342 4.393 5 40 IIBB O=c1c2cc([N+](=O)[O-])c(Cl)cc2ncn1C[C@H](O)Cn1c2ccccc2c2ccccc21 12741643 PAOKRMHFVZAYBK-AWEZNQCLSA-N 448.866 4.127 5 40 IIBB Cc1cc(Br)cc(C)c1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 17098735 QINURVPMLKSFNQ-UHFFFAOYSA-N 434.290 4.063 5 40 IIBB COc1cc(C)c(CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1OC 32888386 DDNGTPBBUNUCON-UHFFFAOYSA-N 430.504 4.139 5 40 IIBB Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)cc1 408685428 PLDCUTUTTSSOBV-JOCHJYFZSA-N 437.473 4.201 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1Cl 9088397 ZQCIRMREFLSTAI-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CCN(CC)[C@@H](CNC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccccc1 12523542 YCVMRZAUJLTOKQ-VWLOTQADSA-N 427.548 4.354 5 40 IIBB COc1ccc(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)cc1[N+](=O)[O-] 12628967 ZSPIWIGEZHMBCR-LJQANCHMSA-N 430.464 4.204 5 40 IIBB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])o2)c1 20197013 FWNICGPOBXOIIN-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB Cc1cc(C)cc(-n2nc(C)cc2NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 95350291 GQYGPOLARGGOOZ-UHFFFAOYSA-N 434.500 4.060 5 40 IIBB Cc1cccc(C(C)C)c1NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222364034 ZOPZCLVGCYAZBZ-UHFFFAOYSA-N 433.530 4.212 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccccc1C(C)C)S(C)(=O)=O 222375467 IZNDJMMLDQYMDI-UHFFFAOYSA-N 433.530 4.212 5 40 IIBB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1 408729904 FADNHQVCFRLBNP-MFOYZWKCSA-N 428.828 4.406 5 40 IIBB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1CC 862094 JRCYTWVEYINSFN-UHFFFAOYSA-N 425.514 4.475 5 40 IIBB O=C(O)c1ccc(N2C(=O)c3n[nH]c(-c4ccccc4)c3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 2751114 PRKQJZMYYXYJBS-QFIPXVFZSA-N 440.415 4.433 5 40 IIBB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C/c3onc(C)c3[N+](=O)[O-])cc2)cc1[N+](=O)[O-] 33853777 ZARXNPDSGHJESY-UXBLZVDNSA-N 445.409 4.046 5 40 IIBB O=C(Nc1oc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1 101192147 KPZRJAUWUAOSRL-UHFFFAOYSA-N 430.372 4.349 5 40 IIBB COc1cc([N+](=O)[O-])cc(/C=C(/Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)c1O 408633240 JFXWVEVUHFTLDL-VGOFMYFVSA-N 449.828 4.230 5 40 IIBB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc([N+](=O)[O-])cc1 12342538 PAXZVPZTDSQKJV-UHFFFAOYSA-N 443.506 4.050 5 40 IIBB Cc1ccc(COc2ccc([C@@H]3CN(C)[C@@]4(C(=O)Nc5ccccc54)[C@H]3[N+](=O)[O-])cc2)cc1 408564706 FAIBFODUIBOYTH-PMWMKWCKSA-N 443.503 4.096 5 40 IIBB CC12c3ccccc3C(C)(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12 409179715 NJCMJPQBWFAJHW-URFUVCHWSA-N 442.446 4.479 5 40 IIBB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 856230 GUYKIOYRAHHBRK-QFIPXVFZSA-N 437.477 4.143 5 40 IIBB CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(Cl)cc1 6878400 BEVSPTTXQVAGGB-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccccc3[N+](=O)[O-])c3ccccc32)c(C)c1 9449098 OMGCODCMDLTFAX-VWLOTQADSA-N 430.460 4.219 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1 13807388 QZSZKPFFTURYGA-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CCOc1cc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc(OCC)c1OCC 15391377 GZPZUDUSQMTCKT-UHFFFAOYSA-N 442.428 4.093 5 40 IIBB CN1C[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccc(F)cc12 35808833 FIXVGBLGVUHROG-UWUFEASWSA-N 445.450 4.110 5 40 IIBB CCN1CCC(CNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])CC1 48311518 HCMSXMOYNNHYRD-UHFFFAOYSA-N 446.573 4.156 5 40 IIBB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC(=S)N1 408605196 KXUCZPHEJWUMIH-KRWDZBQOSA-N 435.889 4.253 5 40 IIBB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c([N+](=O)[O-])cc1OC 409136299 YINGSPZXGGSHNN-XDHOZWIPSA-N 428.466 4.281 5 40 IIBB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@@H]3[C@H]2[N+](=O)[O-])cc1 8830215 BXQZNEAZIRJQPO-KIHHCIJBSA-N 427.460 4.080 5 40 IIBB CN1CCN(c2ccccc2NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)CC1 8993651 IFNXHFVRCREJEH-UHFFFAOYSA-N 430.917 4.467 5 40 IIBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccc(Cl)cc1 15270774 BRIVQECXEFWVLC-UHFFFAOYSA-N 447.904 4.266 5 40 IIBB Cc1ccc(-c2cc(NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)n(-c3ccccc3)n2)cc1 22986364 PATFJZCENKAEEF-UHFFFAOYSA-N 430.468 4.208 5 40 IIBB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 32736702 JEQJJJLOZIBBJZ-AWEZNQCLSA-N 436.420 4.405 5 40 IIBB CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1cc(OC)cc(OC)c1 2411137 PCQRFWWYOLXKHU-AWEZNQCLSA-N 429.480 4.272 5 40 IIBB O=C(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1Cl 22907068 MTBWTEUHSNTZPZ-FQEVSTJZSA-N 425.872 4.371 5 40 IIBB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)c(C)c1 222530102 XRTGOOUGTRVMNJ-NHCUHLMSSA-N 447.557 4.024 5 40 IIBB O=C(Nc1ccc(Br)cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 14785115 XJGAKLCVGNENQH-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB Cc1nn(-c2ccccc2)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)c1=O 101288144 MXWQLPFCXFHWNI-UHFFFAOYSA-N 426.432 4.368 5 40 IIBB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)cc1 13871322 NNWOYBVDUPZRSX-AWEZNQCLSA-N 441.513 4.157 5 40 IIBB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 95483651 KQUUKWFYSLEOIV-ZRBLBEILSA-N 443.459 4.208 5 40 IIBB C[C@@H](OC(=O)c1cc(Br)ccc1O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9797869 LKUGKLVKPRXEBU-SECBINFHSA-N 434.202 4.031 5 40 IIBB O=C(Nc1sc2c(c1C(=O)NCCc1ccccc1)CCC2)c1ccccc1[N+](=O)[O-] 16731511 MBHIKBMVENOCLF-UHFFFAOYSA-N 435.505 4.370 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1NCCCCn1ccnc1 95460552 LFHVCZUOBGNIHZ-UHFFFAOYSA-N 449.920 4.138 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Cl 3564727 SJISRKTWSQOGSJ-VIFPVBQESA-N 429.654 4.425 5 40 IIBB Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 12372256 PLAQINUCIQBCGA-UHFFFAOYSA-N 441.591 4.173 5 40 IIBB Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)cc1[N+](=O)[O-] 17099465 QYIMZAFMVSATRZ-UHFFFAOYSA-N 435.396 4.019 5 40 IIBB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)c1 408573910 FFOPWVCQPQTCQT-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CCOP(=O)(OCC)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1 1637905 KAMNHDQESIZJNO-ROUUACIJSA-N 440.345 4.475 5 40 IIBB CCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 2259585 HNJLMAVISYZXNI-UHFFFAOYSA-N 441.491 4.180 5 40 IIBB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1 8683859 LYTCAPKEYMWZCZ-UHFFFAOYSA-N 447.856 4.120 5 40 IIBB O=c1/c(=C\c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)sc2nc3ccccc3n12 12285287 DGVSGBMCLLISAK-CIAFOILYSA-N 447.447 4.083 5 40 IIBB CC(C)CNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 13765999 JEQIXSVCRSNUJU-KGENOOAVSA-N 433.464 4.398 5 40 IIBB Cc1cc(N2CCC[C@@H](n3nccc3C(F)(F)F)C2)nc(-c2cccc([N+](=O)[O-])c2)n1 95466014 KCJONWKHVIBIGL-MRXNPFEDSA-N 432.406 4.417 5 40 IIBB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 222827153 XYAFWGVBQDKXNY-HNNXBMFYSA-N 431.920 4.123 5 40 IIBB CN(c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)c(Cl)c1)S(=O)(=O)c1ccccc1 224232450 FCJJSAYKIYJHNB-UHFFFAOYSA-N 445.884 4.326 5 40 IIBB Cc1ccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl 409011629 OAIJYIJLFLIXST-NDENLUEZSA-N 436.855 4.440 5 40 IIBB COc1ccc(Cn2c(-c3ccccc3F)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1 2442725 BENBEYVMDPMTIJ-UHFFFAOYSA-N 441.462 4.111 5 40 IIBB CC(C)(C)NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 2677566 SCVIXLFEOYCYEQ-ATVHPVEESA-N 446.301 4.043 5 40 IIBB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 6878345 WGLDXNACFBBKRB-UHFFFAOYSA-N 431.905 4.181 5 40 IIBB Cc1cc(NC(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)no1 9507852 GEIDSLJGUNOUBD-UHFFFAOYSA-N 431.788 4.132 5 40 IIBB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 9720320 FPAXHLBVCLVLDQ-UHFFFAOYSA-N 435.311 4.438 5 40 IIBB Cc1cccc(CN(CCC(=O)Nc2ccc([N+](=O)[O-])cc2C)Cc2cccc(C)n2)n1 79052036 ZAYQUCGVJVGNSM-UHFFFAOYSA-N 433.512 4.341 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1Cl 102710658 ZQCIRMREFLSTAI-NJYVYQBISA-N 449.850 4.299 5 40 IIBB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)c1 409157511 VDGQDQFPUCXOGL-SXGWCWSVSA-N 431.857 4.232 5 40 IIBB Cn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(Cl)cc1 9532831 QLASBBNVVHFYFT-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB Cc1cc(C(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)c(C)n1CCc1cccs1 32331983 DSLOYTJVJVGHEA-UHFFFAOYSA-N 425.466 4.108 5 40 IIBB CC(C)OC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCCC2 2081295 XIAIUTXFLUPFNH-UHFFFAOYSA-N 433.442 4.261 5 40 IIBB COc1ccc(-c2nc3cc(NC(=O)COc4ccccc4[N+](=O)[O-])ccc3o2)cc1OC 20412051 SXSGIPWRNWZIJS-UHFFFAOYSA-N 449.419 4.438 5 40 IIBB O=C(Nc1ccc([N+](=O)[O-])cc1N1CCOCC1)c1cc(Br)ccc1Cl 20611712 ANDQMSZSRYKXKT-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1OC 32115002 YDNQWEPXUYQMAB-UHFFFAOYSA-N 444.513 4.167 5 40 IIBB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 223611550 WGJFBZNIRCAAPP-OAQYLSRUSA-N 425.529 4.169 5 40 IIBB Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(-c4ccncc4)nc4ccccc4n23)cc1 1421385 XCZHHVKJPGIGDA-UHFFFAOYSA-N 447.498 4.076 5 40 IIBB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC 11025576 CPDKMRRIRPRNFZ-UHFFFAOYSA-N 427.482 4.016 5 40 IIBB CC[C@@H](C)N(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1 22257562 JOGYSRCJPMDTLV-CQSZACIVSA-N 430.486 4.221 5 40 IIBB Cc1ccc(-c2csc(NC(=O)CCC(=O)OCc3cccc([N+](=O)[O-])c3)n2)cc1 24522223 WJASWGLSZWANLA-UHFFFAOYSA-N 425.466 4.489 5 40 IIBB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1Cl 59502215 HYZOTXSJTKJCMD-UHFFFAOYSA-N 435.823 4.149 5 40 IIBB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 10219044 DMVVLCWJLVVVTC-UHFFFAOYSA-N 439.902 4.051 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 15411302 GLBVYSGOYYJRAR-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB Cc1cc(C(=O)Nc2cc(Br)c(O)c(Br)c2)ccc1[N+](=O)[O-] 32116522 QJVHGGDJSZSYSP-UHFFFAOYSA-N 430.052 4.386 5 40 IIBB COc1ccc(-c2cc([N+](=O)[O-])ccc2O[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1 32736703 JEQJJJLOZIBBJZ-CQSZACIVSA-N 436.420 4.405 5 40 IIBB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C(=O)c1c(F)cccc1[N+](=O)[O-])c1ccccc1 209215835 MVGXHIWNOAUFLP-MRXNPFEDSA-N 445.447 4.211 5 40 IIBB CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1cc(C)ccc1C)S(C)(=O)=O 220546293 NQPDYRZLWBVJQY-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1)C2=O 409181961 HBJCBUNYVHQJFO-UHFFFAOYSA-N 436.807 4.406 5 40 IIBB COc1ccccc1-c1c(NC(=O)c2cccc([N+](=O)[O-])c2)n(C)c2ccccc2c1=O 2347742 ADVZUODNZYQXIF-UHFFFAOYSA-N 429.432 4.375 5 40 IIBB CC[C@@H](C)NC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23 8878614 STYRDHJEJDJXHE-CYBMUJFWSA-N 429.476 4.137 5 40 IIBB biogenic COc1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-] 32116521 KKLXPFWTDOGDGB-UHFFFAOYSA-N 446.051 4.086 5 40 IIBB COc1ccccc1N1CCN(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2)CC1 408908198 VDKYYYVUCBAOTD-FCDQGJHFSA-N 443.503 4.493 5 40 IIBB O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)Nc1ccc(Cl)c(Br)c1 409196647 QRGMPDFDIKJACB-UHFFFAOYSA-N 448.056 4.460 5 40 IIBB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21 409374044 WWTTWISUJKQRCE-YCIYHOANSA-N 444.874 4.433 5 40 IIBB Cc1cc(C)cc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)cnc32)c1 2254142 INKUGQPWRJOQAU-GOSISDBHSA-N 425.492 4.079 5 40 IIBB O=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1cccc([N+](=O)[O-])c1 24522616 XMSZOVNHMCFVCN-UHFFFAOYSA-N 429.388 4.352 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 43732441 NIYHWFXNKHYQTN-QNIAMRLHSA-N 445.450 4.110 5 40 IIBB CCCc1nc(S/C(=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)C(=O)O)n[nH]1 408631228 GNKXYYAJSAAVKA-PDGQHHTCSA-N 440.481 4.462 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1 915426 QJMBSDVCYXTNDD-UHFFFAOYSA-N 449.286 4.447 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1[N+](=O)[O-] 17096746 QJUPULHPNNDVKF-UHFFFAOYSA-N 430.269 4.133 5 40 IIBB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O 409210050 DGCCWONIZNMJCA-ZGJMHTSCSA-N 433.269 4.280 5 40 IIBB Cc1ccc(Sc2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(O)n3)cc2[N+](=O)[O-])cc1 409348593 NPLXGJDIADRFFZ-WEVVVXLNSA-N 426.410 4.334 5 40 IIBB CC1(C)CC(=O)C(C(c2cc([N+](=O)[O-])ccc2Cl)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 4391232 FHKGCPMTMGHIIC-UHFFFAOYSA-N 447.915 4.481 5 40 IIBB Cc1c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)c(F)c2)cccc1[N+](=O)[O-] 9356524 OGPHDMKKFKYHNW-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccc(F)cc12 17112649 NIYHWFXNKHYQTN-WPWBMXPQSA-N 445.450 4.110 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc2c(n1)[C@@]1(C)CC[C@H]2C1(C)C 229917593 MZCHETKOFCDYCU-DEOKDLAOSA-N 427.530 4.382 5 40 IIBB CCn1c(COc2ccc(Cl)cc2)nnc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409384418 BBRWPBKTPPYZDQ-UHFFFAOYSA-N 435.849 4.498 5 40 IIBB C[C@H](OC(=O)c1cc(Br)ccc1O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9797866 LKUGKLVKPRXEBU-VIFPVBQESA-N 434.202 4.031 5 40 IIBB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1 12537403 KZCYUULVLRCVAB-HNNXBMFYSA-N 426.469 4.399 5 40 IIBB CCCC[C@H](CC)CNC(=O)CCCN(c1cc([N+](=O)[O-])ccc1Cl)S(C)(=O)=O 224935806 YKELDYFEIVDUNB-HNNXBMFYSA-N 447.985 4.127 5 40 IIBB COc1cc2c(cc1C)-c1nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc1CC2 409052165 IOGHJZGOUAEFIK-UHFFFAOYSA-N 440.437 4.294 5 40 IIBB Cn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cccc([N+](=O)[O-])c1 409137917 ZPDLNSDCWPJXMI-UHFFFAOYSA-N 438.296 4.428 5 40 IIBB Cc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)cc1 6150631 VLHHKXINUIVJSJ-SFHVURJKSA-N 425.492 4.079 5 40 IIBB CN(C)c1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1 16186539 QJRQUCZPJZCKQR-UHFFFAOYSA-N 436.859 4.300 5 40 IIBB O=C1C[C@H](c2ccc(F)cc2)Cc2nc3nc(SCc4cccc([N+](=O)[O-])c4)nn3cc21 20671471 ZSYIENPHJQNPFT-OAHLLOKOSA-N 449.467 4.377 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101112650 WEPISVQXWMCQEK-VJBWXMMDSA-N 443.459 4.263 5 40 IIBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 225529655 LWAONECDPMCCJH-RXVVDRJESA-N 425.529 4.168 5 40 IIBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 835146 JTWFIQDUAIDNDY-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB COC(=O)c1c(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CC[C@@H](C(C)(C)C)C2 845131 ONGGCQFIGCVCSN-CYBMUJFWSA-N 448.545 4.046 5 40 IIBB O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9244496 MDBORNDSCWPMQD-UHFFFAOYSA-N 434.477 4.447 5 40 IIBB COc1ccc2c(c1)c1nc3ccccc3nc1n2CCOC(=O)COc1ccccc1 9303100 SDWQEEXDPIFIDX-UHFFFAOYSA-N 427.460 4.369 5 40 IIBB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3cccc([N+](=O)[O-])c3)c2)c1 13137143 NAASSSNRGSXAGX-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CNc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1[N+](=O)[O-] 18161303 QAUVWHBFTRVILQ-UHFFFAOYSA-N 430.349 4.124 5 40 IIBB CCCc1ccc(OCCNC(=O)COc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 59417132 QRUDWJAVMGIXCI-UHFFFAOYSA-N 426.391 4.140 5 40 IIBB CS(=O)(=O)c1ccc(N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1[N+](=O)[O-] 79017483 HVKMHWZEZGXWJB-GOSISDBHSA-N 444.488 4.259 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Oc2cccc([N+](=O)[O-])c2)cc1 89969572 HVEQYMOSJPEDTE-UHFFFAOYSA-N 426.450 4.029 5 40 IIBB COc1ccc(-n2c(C)nnc2S[C@H](C[N+](=O)[O-])c2ccc(OC)c(Cl)c2)cc1 408574540 VDPDHCCGMQKLRB-GOSISDBHSA-N 434.905 4.356 5 40 IIBB CN(C)c1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1[N+](=O)[O-] 18161302 RNNGMTSNQRABNE-UHFFFAOYSA-N 444.376 4.148 5 40 IIBB CSc1ccc(C(=O)c2ccccc2C(=O)NCCCOCC2CC2)cc1[N+](=O)[O-] 32909857 LYGBVPLAVFBKQT-UHFFFAOYSA-N 428.510 4.094 5 40 IIBB Cc1ccc(C(=O)Nc2ccc(N(C)C(=O)c3ccc(C)c([N+](=O)[O-])c3)cn2)cc1[N+](=O)[O-] 72300907 PUSDLLXLTUDTJW-UHFFFAOYSA-N 449.423 4.044 5 40 IIBB O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCC[C@@H]2c2nc(-c3ccccc3Cl)c[nH]2)c1 107066900 AVYUXWLJBFZLIZ-IIBYNOLFSA-N 442.903 4.215 5 40 IIBB CCn1c(-c2ccc(C)cc2)c(C)s/c1=N\C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 408563055 TXKDIWQFOZYQCQ-MRCUWXFGSA-N 426.454 4.411 5 40 IIBB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc([N+](=O)[O-])c2)N1C(=O)c1ccccc1 16476640 ZZFHKCVXOBTQOY-GMAHTHKFSA-N 441.443 4.317 5 40 IIBB Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101092701 UEWFDSYOPMVXMZ-FSSWDIPSSA-N 447.422 4.093 5 40 IIBB O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1nc(-c2ccc(F)cc2)cs1 3321626 UOBWCWNXBSLMPC-JXMROGBWSA-N 427.413 4.053 5 40 IIBB C[C@@H](c1ccc(-n2cnc3ccccc32)cc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 8720597 YOKOGTAJZLKDQY-INIZCTEOSA-N 436.493 4.315 5 40 IIBB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1C 10723256 AEEZPSIVWKMOJI-KRWDZBQOSA-N 444.487 4.117 5 40 IIBB CC[C@@H](C(=O)Nc1cc(Cl)ccc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535665 LWCHOZOBTSZZAX-KRWDZBQOSA-N 439.921 4.048 5 40 IIBB Cc1c(NS(=O)(=O)c2ccc(NC(=O)N3CCCCCC3)cc2)cccc1[N+](=O)[O-] 408584145 MIYUOQJGKHPDLP-UHFFFAOYSA-N 432.502 4.112 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)OCc1ccccc1 408738575 SLEQYCUCCIWZPB-JXFKEZNVSA-N 443.500 4.340 5 40 IIBB Cc1ccc(-c2csc(NC(=O)c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)n2)cc1 14376225 XAWCDVXBLMKEQT-UHFFFAOYSA-N 437.525 4.031 5 40 IIBB COC(=O)C(=Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)C(=O)OC 409040605 HATOKOJPXCSZSO-UHFFFAOYSA-N 440.235 4.210 5 40 IIBB O=c1c2ccccc2nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1-c1ccccc1 3416424 BXLSIZUEGSJLNT-UHFFFAOYSA-N 447.472 4.453 5 40 IIBB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(Cl)c1)C(c1ccc([N+](=O)[O-])cc1)=NN2c1ccccc1 9088270 NHDGFTKGJFLBOM-FPOVZHCZSA-N 446.850 4.031 5 40 IIBB COc1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)cc1[N+](=O)[O-] 12821760 YDGCIMRTFRHHEY-UHFFFAOYSA-N 430.848 4.358 5 40 IIBB CCN(CC)Cc1ccccc1CNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 16784176 OIHJGKNEGVLHCE-UHFFFAOYSA-N 449.555 4.228 5 40 IIBB COc1ccc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-] 17101321 BPMNLUAYULKGIC-UHFFFAOYSA-N 437.477 4.309 5 40 IIBB CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1 409347882 NHKOROMOIADRJU-WOJGMQOQSA-N 425.466 4.393 5 40 IIBB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 8830214 BXQZNEAZIRJQPO-ZJZGAYNASA-N 427.460 4.080 5 40 IIBB Cc1cc(N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c2ccccc2n1 9934628 WRYXTJPMOVOXGR-UHFFFAOYSA-N 445.523 4.014 5 40 IIBB COc1cc(C(=O)OCC(=O)NC2CCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-] 13015255 PITKSNQWBKHFOE-UHFFFAOYSA-N 448.859 4.265 5 40 IIBB Cc1ccc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1Cl 222374523 WBCARXIOZVKPFR-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB CC(C)OCCCN1C(=O)c2oc3ccc(F)cc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 1739241 YEZITKBCNJJJGQ-FQEVSTJZSA-N 440.427 4.201 5 40 IIBB Cc1ccc(C(=O)N2CCN=C2SCc2ccc(Br)cc2)cc1[N+](=O)[O-] 11757687 MXKBDWSNWUPGHS-UHFFFAOYSA-N 434.315 4.411 5 40 IIBB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C 13870616 ZMOHGOWYBYJUJV-GFCCVEGCSA-N 447.904 4.248 5 40 IIBB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1 22527971 JPBCRTGISOXHEG-UHFFFAOYSA-N 449.463 4.412 5 40 IIBB CCOc1cc(/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)ccc1OC(=O)c1ccco1 408839152 NXEBYAHJNBCVDC-SFQUDFHCSA-N 448.387 4.150 5 40 IIBB COc1cc2nc3ccc(NC(=S)NCc4ccc5c(c4)OCO5)cc3nc2cc1OC 409002714 WKYAORMJHZVGDH-UHFFFAOYSA-N 448.504 4.016 5 40 IIBB O=C(c1ccccc1[N+](=O)[O-])n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907509 DKGNZAUSMZDISA-UHFFFAOYSA-N 428.452 4.099 5 40 IIBB O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 12311578 FJEHIABULQVZJL-UHFFFAOYSA-N 426.391 4.312 5 40 IIBB CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2C(F)(F)F)NC(=S)N1 16043789 KSWZHGOLGUFOMJ-MRXNPFEDSA-N 436.415 4.045 5 40 IIBB Cc1ccc(Cn2cccc/c2=N\C(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1 29387230 HQDLPWRJHAPHDS-PBBVDAKRSA-N 433.511 4.440 5 40 IIBB O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1cccc(Br)c1 95470911 CYFPFWZMGDIAOG-UHFFFAOYSA-N 442.181 4.219 5 40 IIBB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 223078893 YYJHMHJOQHUCDQ-SFTDATJTSA-N 438.509 4.259 5 40 IIBB CC(C)(C)CC(C)(C)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223525074 PBVBKKZJACSIRV-UHFFFAOYSA-N 447.557 4.121 5 40 IIBB CCCC[C@H](CC)CNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223527752 JCLSMZAZAWLIQM-SFHVURJKSA-N 447.557 4.123 5 40 IIBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 225495982 GICXDTZHAALLIX-RXVVDRJESA-N 425.529 4.168 5 40 IIBB O=C1OC(c2cccc(I)c2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-] 823904 SYEJVZQBMUHXCI-UQSVOVAVSA-N 446.200 4.100 5 40 IIBB O=C(NCc1ccccc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccc([N+](=O)[O-])cc1 2712942 HNYMJXMGDBFHOQ-STZFKDTASA-N 435.867 4.336 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccn1 8827476 OLSICDAIBHYSPU-LJQANCHMSA-N 433.807 4.499 5 40 IIBB CCN1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)c2ccccc21 13513259 PMTSHMRRUSUUBV-HKWRFOASSA-N 438.443 4.201 5 40 IIBB Cc1ccc(-c2ccc(C(=O)NC(=S)NNc3ccc([N+](=O)[O-])cc3)o2)cc1Cl 17097214 TYVLMNYDVOTTEV-UHFFFAOYSA-N 430.873 4.448 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1 29919582 SEXTYJHHTQRUAB-UHFFFAOYSA-N 445.950 4.153 5 40 IIBB CCCc1nc(S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)C(=O)O)n[nH]1 408632738 SAZYVAQORKPSPM-YBEGLDIGSA-N 430.442 4.152 5 40 IIBB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 409213794 VFCXNKROELNFJW-YXHQGMJNSA-N 430.438 4.233 5 40 IIBB O=C1CCCc2c1cc(C(=O)Nc1cccc([N+](=O)[O-])c1)c(=O)n2-c1ccc(Cl)cc1 1422935 GUZKGMBFCGPKMN-UHFFFAOYSA-N 437.839 4.170 5 40 IIBB COc1ccc(-n2nc3c(c2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CSC3)cc1 3008285 YSYOHZHBTFHVBC-UHFFFAOYSA-N 430.873 4.442 5 40 IIBB CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cccc(Cl)c1 3495714 YSIMEMPBXQFOLJ-OAHLLOKOSA-N 442.324 4.392 5 40 IIBB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2C(N)=O)C1 9341495 VKZHRZGJBIAQMC-LLVKDONJSA-N 425.466 4.392 5 40 IIBB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)NC(C)C)cc1 32617795 WIHUONAVWKFJJC-STZFKDTASA-N 433.464 4.459 5 40 IIBB O=C1[C@@H]2C(c3ccc([N+](=O)[O-])cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1cccc(Cl)c1 100867764 NHDGFTKGJFLBOM-CTNGQTDRSA-N 446.850 4.031 5 40 IIBB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)cc1)C(c1ccc([N+](=O)[O-])cc1)=NN2c1ccccc1 103530230 XOZOKZRQTDZXOH-FPOVZHCZSA-N 446.850 4.031 5 40 IIBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 223227846 KAFJUPKPPAXVMF-FQEVSTJZSA-N 425.529 4.168 5 40 IIBB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1)C(=O)OC 409046185 JCILEMOEDAQRSN-UHFFFAOYSA-N 440.235 4.210 5 40 IIBB COc1ccccc1-c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)n(C)c2ccccc2c1=O 2229822 PMYCVFLSMUBSJH-UHFFFAOYSA-N 429.432 4.375 5 40 IIBB CCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cccc(Oc2ccc(CC)cc2)c1 4106764 ZCQCKMRTOVMVCX-HXUWFJFHSA-N 429.469 4.144 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2c(C)cccc2C)o1 107909000 YGFWTORMAOXILW-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(NC(=O)COc2ccccc2C)c1C 984821 NSPVYLXOGYBAHV-UHFFFAOYSA-N 437.452 4.006 5 40 IIBB COc1cccc(-n2c(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nc3nc4ccccc4nc32)c1 2252935 FDTAIKYTILBPOL-UHFFFAOYSA-N 442.391 4.461 5 40 IIBB COc1ccc2nccc(/C=C3/[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C4CCN3CC4)c2c1 8628933 HLNANWMLDWVFBH-JXCKLXDISA-N 445.475 4.444 5 40 IIBB Cc1nc2cc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)ccc2n1-c1ccccc1 9562378 YQZNBRAWJCMFKJ-UHFFFAOYSA-N 448.410 4.177 5 40 IIBB O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cn1-c1ccccc1)NCC(F)(F)F 9670820 KAJHVSYBOUYJON-UHFFFAOYSA-N 436.415 4.218 5 40 IIBB CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC 16688367 IRMIDKDJBPXQHX-UHFFFAOYSA-N 438.322 4.356 5 40 IIBB COCCn1c(-c2ccc(Cl)cc2Cl)nc2oc3cc(OC)ccc3c(=O)c2c1=O 2223135 AJTUNIBKFJXIRP-UHFFFAOYSA-N 447.274 4.132 5 40 IIBB CCc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@@H]4CCCO4)c(C)nc32)cc1 2256024 IUOHNKRCHZNOCH-IBGZPJMESA-N 439.519 4.333 5 40 IIBB O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1N1CCN(Cc2ccccc2)CC1 15833867 XAESINZHOSYPIE-UHFFFAOYSA-N 442.479 4.029 5 40 IIBB Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c(C)c1 17916925 WKNBXXKEUJIMDM-VJBWXMMDSA-N 443.459 4.263 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1c1nncs1 102484988 HQIKSAFJDLQLCK-GDBMZVCRSA-N 439.836 4.318 5 40 IIBB CC[C@@H](C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C(=O)OC)cc1 2411834 KPJPOGRLBQPLRL-CQSZACIVSA-N 441.491 4.350 5 40 IIBB Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(C)c(S(=O)(=O)c2ccccc2)c1O 26787002 DEGBJQPJHDWWAH-UHFFFAOYSA-N 426.450 4.002 5 40 IIBB Cc1cc(Oc2cc(N3C(=O)[C@@H]4[C@@H]5CC[C@H](O5)[C@@H]4C3=O)cc([N+](=O)[O-])c2)ccc1Cl 101847158 HCVVJGLGZKTONX-CADBVGFASA-N 428.828 4.016 5 40 IIBB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 409029164 YOCPERSBXRRHTJ-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2Cl)C1=O)Nc1ccc(F)cc1 409157976 QTVDWVLJHOGWOR-NVNXTCNLSA-N 435.820 4.062 5 40 IIBB CCOc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2068568 GSIHRDBJHDKSOS-LZYBPNLTSA-N 431.382 4.018 5 40 IIBB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc([N+](=O)[O-])c1C(=O)O 8741803 ZDRIPOVDPGNDBN-UHFFFAOYSA-N 448.254 4.431 5 40 IIBB CCCc1nc(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)C(=O)O)n[nH]1 408633039 VEWAXKNBXPCBNJ-GHRIWEEISA-N 431.518 4.264 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 1311072 RIZHJJGCRGJWEW-FQEVSTJZSA-N 431.379 4.294 5 40 IIBB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1Cl 1438809 PONGLNGNLVNKQH-UHFFFAOYSA-N 429.782 4.356 5 40 IIBB COc1ccc(OC)c(-n2c3nc4ccccc4nc3c3c(=O)n(CC(C)C)c(C)nc32)c1 2249209 DMGOSDRRUIJPJH-UHFFFAOYSA-N 443.507 4.265 5 40 IIBB O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(Br)cc1 9056741 ZBZRGPGRPMUNOV-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB O=C(c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCCN(Cc2ccc(Cl)cc2)CC1 23182664 CZVXIVWXUBQFQX-UHFFFAOYSA-N 442.947 4.197 5 40 IIBB O=[N+]([O-])c1cccnc1N1CCC[C@H]1c1nc(Cc2ccc(Br)cc2)no1 95394835 BUQACNMTEZJKTR-HNNXBMFYSA-N 430.262 4.068 5 40 IIBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224244408 GFRJCJNWSITMAD-QFIPXVFZSA-N 437.540 4.312 5 40 IIBB Cc1cc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)ccc1[N+](=O)[O-] 8904401 FAUFUCZTRBVSOQ-UHFFFAOYSA-N 444.919 4.114 5 40 IIBB O=C(COC(=O)Cc1cccc2ccccc12)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 9716275 OEOJPOVIXSMKTD-UHFFFAOYSA-N 432.354 4.491 5 40 IIBB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1 9730466 OZXRRBYAUVDCLZ-UHFFFAOYSA-N 443.467 4.018 5 40 IIBB CN(Cc1ccccc1Br)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1 12554142 NGOOZEPUAFKLEB-UHFFFAOYSA-N 432.318 4.232 5 40 IIBB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2CC)cc1 13842258 VIWVKOMWCFIBQQ-UHFFFAOYSA-N 441.513 4.078 5 40 IIBB O=c1[nH]c(/C=C\c2cc(Cl)ccc2OCc2cccc(Cl)c2)nc(O)c1[N+](=O)[O-] 16398862 OZJHFPIKURYSMO-DAXSKMNVSA-N 434.235 4.440 5 40 IIBB COc1c(Cl)cc(S(=O)(=O)Nc2ccc(C)cc2C)c(Br)c1[N+](=O)[O-] 84133507 MHFBTQOAYIZKKB-UHFFFAOYSA-N 449.710 4.437 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1nnc2c(n1)[C@]1(C)CC[C@@H]2C1(C)C 100586509 MZCHETKOFCDYCU-VUCVNMQBSA-N 427.530 4.382 5 40 IIBB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 102756653 IYRZRYZMLBGFCS-DNVJHFABSA-N 443.459 4.208 5 40 IIBB CC[C@H](C(=O)Nc1ccc(Cl)cc1C)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222535581 PKBPEDKNUDYPIE-QGZVFWFLSA-N 439.921 4.048 5 40 IIBB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 223079209 GGYFYSVOGXHNOT-RTWAWAEBSA-N 438.509 4.259 5 40 IIBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 223705266 MWRSTHGFROOEGZ-NRFANRHFSA-N 425.529 4.169 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 6232823 VQEXFTFKOMACFK-FGEXJBCWSA-N 440.455 4.174 5 40 IIBB C[C@@H](Oc1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C 13870612 HEFLIVJBGOAMCH-GFCCVEGCSA-N 447.904 4.248 5 40 IIBB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1 17102192 CLJXHOLLGMWNIK-UHFFFAOYSA-N 438.490 4.493 5 40 IIBB O=[N+]([O-])c1ccc(N2C(c3ccccc3)=N[C@H](N3CCCCC3)[C@H]2N2CCCCC2)cc1 19329957 WJRWIWYSOBDDOG-RPBOFIJWSA-N 433.556 4.486 5 40 IIBB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223153476 DDZKENNCGDUTEI-IBGZPJMESA-N 449.960 4.035 5 40 IIBB CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 2264706 LWJRQEDSOLOMCU-LLVKDONJSA-N 438.875 4.246 5 40 IIBB COc1ccccc1NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1 3187454 HSKLRRWBKKLVDR-RCCKNPSSSA-N 431.448 4.321 5 40 IIBB O=C(NC(=S)Nc1cc(Cl)ccc1O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 17099239 AGPLQBBISAJUEB-UHFFFAOYSA-N 434.905 4.071 5 40 IIBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1 22278307 NAWXOQGDUZIZJL-UHFFFAOYSA-N 445.884 4.082 5 40 IIBB CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H](C)c2ncc(C)o2)c([N+](=O)[O-])c1 95994852 ALGUNBLNOMNLGS-HNNXBMFYSA-N 430.486 4.280 5 40 IIBB O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)NCCc1ccccc1F 14014876 PSQUZDTUNKPTTD-UHFFFAOYSA-N 444.466 4.488 5 40 IIBB CSc1nc(N2CCCC2)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3C)sc2n1 408620964 NDYQHVXWAUQKLJ-UHFFFAOYSA-N 429.527 4.482 5 40 IIBB CC[C@@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(F)c([N+](=O)[O-])c1 8871132 ZSFRVNFNRGOZBN-GFCCVEGCSA-N 432.415 4.302 5 40 IIBB Cc1cc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)ccc1Br 13149797 AEJJAABBYKBLAV-UHFFFAOYSA-N 448.302 4.198 5 40 IIBB COc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)cc1Cl 14270384 QSFSYDCRJCDSKF-UHFFFAOYSA-N 444.694 4.146 5 40 IIBB CCN(CC)S(=O)(=O)c1ccc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1 18057894 PIEFKFMMKWQHPL-UHFFFAOYSA-N 435.449 4.190 5 40 IIBB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1ccc([N+](=O)[O-])cc1 9884683 MUUDWAAMFXNUHN-UHFFFAOYSA-N 433.530 4.169 5 40 IIBB Cc1ccccc1Cn1ccc(NC(=O)c2noc(C)c2COc2ccc([N+](=O)[O-])cc2)n1 13641154 SAGOEOJCRDGGNA-UHFFFAOYSA-N 447.451 4.276 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2F)c1 224157889 SVXRPIGYKQPMQQ-UHFFFAOYSA-N 443.456 4.120 5 40 IIBB O=C(c1ccc(Cl)cc1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2ccccc2C1=O 408687756 UXUUKZHODICPKT-UHFFFAOYSA-N 435.823 4.102 5 40 IIBB Cc1cccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)S(=O)(=O)c2ccccc2)c1 409258985 YRVOLPUTGYFURM-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB COc1ccc(-n2c3nc4ccccc4nc3c3c(=O)n(Cc4ccccc4)cnc32)cc1 2365393 VNEWJYIVQPDZJL-UHFFFAOYSA-N 433.471 4.341 5 40 IIBB CCCCN(CCCC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2[N+](=O)[O-])c1 4256480 STMLHAZOKMRQDT-UHFFFAOYSA-N 433.530 4.438 5 40 IIBB C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C(N)=O)C1 8770812 NISZZIOXLIVVSI-NSHDSACASA-N 425.466 4.392 5 40 IIBB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 21124709 OGDXSXRXYMQRTH-UHFFFAOYSA-N 432.421 4.273 5 40 IIBB CCn1c2ccccc2n2c1nn1c(SCc3ccc(Br)cc3)nnc12 33373570 KTPZUQOEQVNVAT-UHFFFAOYSA-N 427.331 4.406 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1cccc(Cl)c1 9235318 LCMWRHVBRKMAMK-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB COc1cc(NC(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c(C)cc1[N+](=O)[O-] 9544847 GCTLXAFQXWVIMP-HXUWFJFHSA-N 434.876 4.487 5 40 IIBB COc1cccc(NC(=O)[C@H](OC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)c2ccccc2)c1 9923544 SKUWCWZISKQRKR-JOCHJYFZSA-N 449.463 4.206 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl 17100850 JQXFQFKPLNFKDB-UHFFFAOYSA-N 436.902 4.383 5 40 IIBB O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1 35362814 OFEZGRPRAMXJIS-OVCLIPMQSA-N 435.255 4.299 5 40 IIBB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1[N+](=O)[O-])C1c3ccccc3C2(Cl)c2ccccc21 409177992 IBXBRYFVXANHJB-ISQHLFTMSA-N 448.837 4.481 5 40 IIBB COc1ccccc1NC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1OC 3341575 GOOHVVTVEKNDNK-UHFFFAOYSA-N 447.447 4.273 5 40 IIBB CCN(C(=O)COC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)c1cccc2ccccc12 9631018 MKHRSRWWUCAENS-UHFFFAOYSA-N 444.447 4.144 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc([N+](=O)[O-])ccc1Cl 9903416 XTNPOAALEOVBLL-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 15880965 ZLSFUAGUDFJKEG-UHFFFAOYSA-N 439.478 4.095 5 40 IIBB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1)c1ccccc1 408653967 QGSFNYNPMPKYCA-FQEVSTJZSA-N 444.443 4.041 5 40 IIBB COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccco1)CC2 9391365 VUKWGRXQESSEIW-LJQANCHMSA-N 438.436 4.024 5 40 IIBB O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccccc1[N+](=O)[O-] 11665565 WYNDFCCIEJFXJH-UHFFFAOYSA-N 437.419 4.014 5 40 IIBB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2[N+](=O)[O-])CC1 12565252 XGEKCFNTBUSCFA-UHFFFAOYSA-N 428.901 4.334 5 40 IIBB CN(c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1)S(=O)(=O)c1ccccc1 13016204 UCJIYJACODZRNH-UHFFFAOYSA-N 446.868 4.293 5 40 IIBB CS(=O)(=O)N(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 222381660 JWTSYVBZGOXWBO-UHFFFAOYSA-N 446.312 4.087 5 40 IIBB O=C(Cn1c(=O)n2c3ccccc3nc2c2ccccc21)Nc1ccc(Br)cc1 1616030767 FRQYGBARUPBNNV-UHFFFAOYSA-N 447.292 4.204 5 40 IIBB COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cccc([N+](=O)[O-])c2)cc1OC 1439872 UTRMAJQPRMEQQK-XZOQPEGZSA-N 434.448 4.456 5 40 IIBB CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 19636459 GJPFEBMPKMWXCZ-OAHLLOKOSA-N 442.541 4.072 5 40 IIBB Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1NS(=O)(=O)c1ccccc1 40106680 BTLRCWMMIHDDPI-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3cc(Br)c(O)c([N+](=O)[O-])c3)N21 260759279 FNDCGTZUTDWKSZ-LYRGGWFBSA-N 449.330 4.437 5 40 IIBB O=C(C[C@H]1Sc2ccccc2NC1=O)OCc1cc(=O)oc2ccc3ccccc3c12 3376639 IAMXTGRWHNWQGL-HXUWFJFHSA-N 431.469 4.493 5 40 IIBB Cc1ccc2c(c1)/C(=C/c1nc3ccccc3c(=O)n1-c1ccc([N+](=O)[O-])cc1)C(=O)N2C 9328482 VVJGOCQBIQRIRU-ZHZULCJRSA-N 438.443 4.119 5 40 IIBB O=C(Nc1cc(N2CCOCC2)c([N+](=O)[O-])cc1Cl)c1ccc(Br)cc1 72229365 KORVBBARMWOYOT-UHFFFAOYSA-N 440.681 4.100 5 40 IIBB CCOc1ccc(-n2nc3ccc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1 8767581 FUDIOBANJKXVAR-AWNIVKPZSA-N 429.436 4.379 5 40 IIBB Cc1cc(CN(C)C(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)no1 25137167 NIKQOKSHWJWIRS-UHFFFAOYSA-N 428.832 4.069 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(Cc3ccc4c(c3)OCO4)c2ncn1C1CCCC1 2247220 UGQMSSKFOGAAKN-UHFFFAOYSA-N 439.475 4.187 5 40 IIBB O=C(Nc1cc([N+](=O)[O-])ccc1F)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1 12573166 FHXBTRXHGSQJIX-UHFFFAOYSA-N 442.334 4.286 5 40 IIBB CC(=O)Nc1cc(NCC2(c3ccc4c(c3)OCCO4)CCCC2)c(F)cc1[N+](=O)[O-] 12743398 GCYKCXSWNPFBHK-UHFFFAOYSA-N 429.448 4.387 5 40 IIBB COC(=O)c1[nH]c(CNc2cc([N+](=O)[O-])ccc2Nc2ccccc2)c(C(=O)OC)c1C 10037067 GBEYNHKACMCRRW-UHFFFAOYSA-N 438.440 4.160 5 40 IIBB O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)Oc2ccccc2Cl)c1 13303406 QNGZJXHDACQHFX-UHFFFAOYSA-N 432.841 4.268 5 40 IIBB Cc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1[N+](=O)[O-] 20412546 QMSVTQKQEQIDEX-UHFFFAOYSA-N 444.919 4.114 5 40 IIBB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)CC3 23779179 BRQRJIZVOMPOEV-SDNWHVSQSA-N 429.388 4.207 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)c(C)c1 224195606 SNCWJKAPXWHEKH-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=C1c2oc3ccccc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Cl)cn1 9329302 PRCPCZXBRYQAOC-IBGZPJMESA-N 433.807 4.499 5 40 IIBB COc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1C(=O)C(=O)c2cccc(C)c21 9433951 XMFFNMBMUUXAQT-UHFFFAOYSA-N 436.471 4.284 5 40 IIBB O=C(C(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCCC1)N1CCCCC1 12428909 GYEDUYZWFYFROD-UHFFFAOYSA-N 437.496 4.263 5 40 IIBB COCCN1C(=O)c2[nH]nc(-c3ccc(Cl)cc3Cl)c2[C@H]1c1ccc([N+](=O)[O-])cc1 35170061 IDBJAHRJNCMNMU-LJQANCHMSA-N 447.278 4.483 5 40 IIBB CC1=C[C@@H](CN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 35442693 ODRJFQNKJAOSGH-ONTIZHBOSA-N 440.544 4.374 5 40 IIBB biogenic,in-vitro CC(C)Cc1ccc(C(=O)C2CCN(Cn3c(=O)oc4ccc([N+](=O)[O-])cc43)CC2)cc1 48289258 FJTAQTLWDGSEJY-UHFFFAOYSA-N 437.496 4.254 5 40 IIBB CCCCc1ccc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 220390445 GKQSBJIZCYMDOX-INIZCTEOSA-N 433.530 4.039 5 40 IIBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(Cc3ccccc3)cc2)CC1=O 408668155 QXTXRCOHKZKSKR-LJQANCHMSA-N 446.459 4.153 5 40 IIBB C[C@H]1CCCN(C(=O)CSc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)C1 12699179 SSAGXAJRMYOMLE-AWEZNQCLSA-N 428.489 4.423 5 40 IIBB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 13112236 KHFGLTSCADBMQQ-UHFFFAOYSA-N 439.855 4.196 5 40 IIBB CN(c1ccc(OC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 13137129 OSQIMIRHHXXGPL-UHFFFAOYSA-N 446.868 4.293 5 40 IIBB CN1C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)c2ccc(F)cc2)[C@@]12C(=O)Nc1ccccc12 17112399 NHQIVFXMURBVAS-WPWBMXPQSA-N 445.450 4.110 5 40 IIBB O=C(Oc1ccc2oc(-c3cccc([N+](=O)[O-])c3)cc(=O)c2c1)c1cccc([N+](=O)[O-])c1 1791872 QFRMDEBONSOGPK-UHFFFAOYSA-N 432.344 4.496 5 40 IIBB Cc1ccc(C)c(Cn2cccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)c2=O)c1 10187786 UIHZFLCNNCGCEE-UHFFFAOYSA-N 434.477 4.284 5 40 IIBB CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC 13503558 WFNKQAKFWXPCRV-UHFFFAOYSA-N 427.482 4.453 5 40 IIBB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14272275 PDNANCWVVWSJKB-UHFFFAOYSA-N 444.447 4.492 5 40 IIBB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(OCC)c([N+](=O)[O-])c4)cc3n2)cc1 20610241 QFIDCWOPCTYPKS-UHFFFAOYSA-N 447.451 4.378 5 40 IIBB O=C1[C@H]2[C@@H](c3ccc(Cl)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 102719792 ZFFMMHDTLNTBLD-PWRODBHTSA-N 449.850 4.299 5 40 IIBB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccccc1 102763618 QZSZKPFFTURYGA-NJYVYQBISA-N 449.850 4.299 5 40 IIBB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 223070539 UVSPJFOPRQPYQS-NHCUHLMSSA-N 438.509 4.259 5 40 IIBB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 409228859 GBLLRQNFNBHRFF-LICLKQGHSA-N 445.859 4.139 5 40 IIBB Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 1075024 PUJHNLAEZGDBCV-UHFFFAOYSA-N 425.828 4.117 5 40 IIBB O=C(Oc1c(-c2ccccc2)oc2ccccc2c1=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3847600 KPJWUDUVASYVSX-UHFFFAOYSA-N 432.344 4.496 5 40 IIBB biogenic O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccccc1Cl 9329042 UEIHFDSZPPKBMU-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CN(C)[C@H](CNC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccco1 9442524 IBKQAHJLAPDZLX-LJQANCHMSA-N 441.871 4.105 5 40 IIBB COc1ccc([C@@H](CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])N2CCOCC2)cc1 15170688 FWSIZSGXUFNWQM-LJQANCHMSA-N 425.407 4.108 5 40 IIBB O=C(c1ccco1)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 35828091 LXLYGQMNQNVYNM-PTGPVQHPSA-N 443.459 4.096 5 40 IIBB Cc1c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)cccc1[N+](=O)[O-] 224528317 HTEFZWCJKXETNW-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCOC(C)C)C3=O 1879635 UJZYOUOQQNOBQJ-NRFANRHFSA-N 436.464 4.370 5 40 IIBB Cc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@@H]43)C2=O)c(C)c1 8994198 FBUZACFTWAVIGW-HYBUGGRVSA-N 448.479 4.236 5 40 IIBB O=C(CCCNc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32747560 XKPKXUSNVMONFV-LJQANCHMSA-N 425.485 4.312 5 40 IIBB C[C@H]1C[C@@H](C)CN(c2ccc(C(=O)OCC(=O)Nc3c(F)cccc3F)cc2[N+](=O)[O-])C1 32910160 KNLBPUXSAGNIMX-OKILXGFUSA-N 447.438 4.151 5 40 IIBB CCC(C)(C)[C@@H]1CCC2=NN(C(=O)Cc3ccc([N+](=O)[O-])cc3)[C@@](O)(C(F)(F)F)[C@@H]2C1 409351910 BPKLNGPDTLANID-KKVAFCGZSA-N 441.450 4.439 5 40 IIBB CCCCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCc1ccc(OC)cc1 2363255 XMCGADUNAFCTAA-UHFFFAOYSA-N 431.536 4.232 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1[N+](=O)[O-] 6280876 GGNFAEKGMDJNFU-UHFFFAOYSA-N 446.492 4.277 5 40 IIBB O=C1NC(=S)N/C1=C\c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Cl)c1 13496505 IGWNLLMCDZHXFC-WDZFZDKYSA-N 443.790 4.405 5 40 IIBB CCc1cc(NC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c2ccccc2n1 95997568 SLBVZGKRIGEHQF-UHFFFAOYSA-N 434.481 4.237 5 40 IIBB O=C(COC(=O)CCC(=O)N(c1ccccc1)c1ccccc1)Nc1cccc([N+](=O)[O-])c1 408665715 WGXMYWZXYJRUEI-UHFFFAOYSA-N 447.447 4.222 5 40 IIBB O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2-c2ccc3c(c2)OCCO3)cc1 6143784 SPQPQVLQPOIWTF-UHFFFAOYSA-N 425.404 4.315 5 40 IIBB C[C@H]1CCCN(c2ccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)cc2[N+](=O)[O-])C1 12797505 SSMAGHZFPFKJCA-AWEZNQCLSA-N 438.436 4.000 5 40 IIBB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1cc(F)ccc1[N+](=O)[O-])c1ccccc1 13134256 PQTLZTBXSJKVRJ-OAHLLOKOSA-N 437.427 4.242 5 40 IIBB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccccc3Cl)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 13757837 ZZNCQVJBBNCZSD-NJDAHSKKSA-N 449.850 4.299 5 40 IIBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)Cc1ccccc1[N+](=O)[O-] 225495953 GICXDTZHAALLIX-NQIIRXRSSA-N 425.529 4.168 5 40 IIBB Nc1nnc(-c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)o1 226341976 IAWOPLLJMOVULH-UHFFFAOYSA-N 425.626 4.222 5 40 IIBB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3)c2)o1 409181130 XIWSELWTOULILQ-UHFFFAOYSA-N 428.784 4.116 5 40 IIBB Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CCCn1nc(C)c([N+](=O)[O-])c1C 8661238 LHXKFNAKOYJJCN-UHFFFAOYSA-N 444.923 4.342 5 40 IIBB CCOc1ccccc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 17095895 RUTDNXNUGDXTHW-UHFFFAOYSA-N 428.514 4.111 5 40 IIBB Cc1ccc(NC2=N[C@H](c3cc([N+](=O)[O-])ccc3Cl)n3c(nc(C)cc3=O)N2)c(C)c1 9293770 UZDONODWKCECSF-IBGZPJMESA-N 438.875 4.171 5 40 IIBB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 58106969 RPMCMBOMLTUZAE-GOSISDBHSA-N 440.521 4.426 5 40 IIBB O=[N+]([O-])c1cc([N+](=O)[O-])c(-n2nc(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 97965976 ZGOWXHWRXNOZCA-UHFFFAOYSA-N 432.352 4.326 5 40 IIBB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 222558028 HOSZGIYZFGIZRF-LJQANCHMSA-N 431.920 4.123 5 40 IIBB COc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Br 408570974 MMUVIRGWUYHLAZ-KRWDZBQOSA-N 449.330 4.457 5 40 IIBB COC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 409071031 IDAPUZMRDDOLRE-AVPSXBMNSA-N 436.829 4.106 5 40 IIBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3237155 ZBOXHNRUDZBZTH-UHFFFAOYSA-N 447.403 4.207 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3cccc(Cl)c3)c2ncn1C[C@@H]1CCCO1 8834542 SKOGNMJGRVTLRK-INIZCTEOSA-N 431.883 4.116 5 40 IIBB CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CC(C)(C)NC2(C)C 9509424 CGXXRQWFRLIMRJ-UHFFFAOYSA-N 431.514 4.245 5 40 IIBB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 13841894 GBSXFHDRYUYWSC-UHFFFAOYSA-N 447.904 4.169 5 40 IIBB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Br)c1 14795876 CMEDOCYOPJYZNK-UHFFFAOYSA-N 438.303 4.271 5 40 IIBB Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@@H](c1ccccc1[N+](=O)[O-])SC(N)=N2 16958343 QBZPGNXXOLBQBP-MRXNPFEDSA-N 427.873 4.224 5 40 IIBB Cc1cc(C(=O)OCC(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)ccc1[N+](=O)[O-] 24522792 KGEAYVLKSJSSJS-UHFFFAOYSA-N 442.431 4.309 5 40 IIBB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408996736 AIDBMSZNZCQAIY-YHYVQYDKSA-N 439.512 4.127 5 40 IIBB O=c1oc(-c2cc([N+](=O)[O-])ccc2Cl)nc2ccc(I)cc12 692296 QETRTYFZTIXANH-UHFFFAOYSA-N 428.569 4.021 5 40 IIBB Cc1nc2c(c(=O)n1C1CCCC1)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCO2 2252893 KJSDYHDGQPTGOA-UHFFFAOYSA-N 439.475 4.436 5 40 IIBB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 19640287 IIHXRIJPDIPSQA-UHFFFAOYSA-N 444.447 4.492 5 40 IIBB CCOC(=O)c1cc(-c2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(O)n3)o2)ccc1Cl 409342029 CVLBYOLDWIGUHE-YVMONPNESA-N 431.788 4.057 5 40 IIBB O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)c([N+](=O)[O-])c1 5395380 OJUUJLAGLIZZPA-UHFFFAOYSA-N 426.621 4.264 5 40 IIBB Cc1ccccc1COc1ccc([N+](=O)[O-])cc1/C=c1/sc2nc3ccccc3n2c1=O 6459918 IPCMIIXUZKVLAE-LPYMAVHISA-N 443.484 4.253 5 40 IIBB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-] 8834503 WJSYBTLGWVCNDM-INIZCTEOSA-N 449.337 4.347 5 40 IIBB C[C@@H]1CN(C(=O)Cn2cc(SCc3cccc([N+](=O)[O-])c3)c3ccccc32)C[C@@H](C)O1 9519551 KICJUBJZCXIFJH-IAGOWNOFSA-N 439.537 4.478 5 40 IIBB CCc1ccc([C@H](CNC(=O)Cn2c3ccccc3c(=O)c3ccccc32)N(C)C)cc1 12824055 SCWKKYLLNZKVBN-VWLOTQADSA-N 427.548 4.136 5 40 IIBB O=C(Cn1c2ccccc2c(=O)c2ccccc21)O[C@H](C(=O)N1CCCC1)c1ccccc1 11278601 RCQBTWANMXBNSS-SANMLTNESA-N 440.499 4.062 5 40 IIBB Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-] 13149784 IKZLAADBCVWXCS-UHFFFAOYSA-N 439.375 4.025 5 40 IIBB CC(=O)c1ccc(N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 32828964 NCTRGNPSPUQHHF-UHFFFAOYSA-N 438.362 4.051 5 40 IIBB Cc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1C 409028821 UEQIOOQWWSDVEL-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2ncn1C[C@@H]1CCCO1 2376182 JONIASKJXLCOJR-INIZCTEOSA-N 445.910 4.175 5 40 IIBB CC(C)CCn1c(SCC(=O)OCc2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O 9987748 GLGLTGJAUXXHNC-UHFFFAOYSA-N 441.509 4.186 5 40 IIBB O=C(COc1ccc(Cl)cc1)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 16399998 HSLPXICRXQDRJJ-UHFFFAOYSA-N 448.913 4.264 5 40 IIBB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)o2)c1 20197009 QQXCUJHBIUOZBH-UHFFFAOYSA-N 428.470 4.213 5 40 IIBB Cc1ccc(Sc2ccc(NC(=O)CNC(=O)c3cc([N+](=O)[O-])cn3C)cc2)cc1C 22472329 YLJGELLQHMROMD-UHFFFAOYSA-N 438.509 4.070 5 40 IIBB CC(=O)c1ccc(N2C(=O)c3cccc4c(N5CCCC5)c([N+](=O)[O-])cc(c34)C2=O)cc1 408529293 JBRZNXHTQBBFQP-UHFFFAOYSA-N 429.432 4.351 5 40 IIBB C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 8383606 MSIVOPKUKOCDCT-JXFKEZNVSA-N 444.484 4.137 5 40 IIBB COc1ccc(Br)cc1C(=O)Nc1nc2c(OC)cc([N+](=O)[O-])cc2s1 10010579 NSCLMNLFLMAGHA-UHFFFAOYSA-N 438.259 4.237 5 40 IIBB Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])c1 8685465 OBQBIFFCSQJXEK-UHFFFAOYSA-N 426.469 4.346 5 40 IIBB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NC(C)C)cc1 8927644 VEQNAFPWXPFOPT-ZHZULCJRSA-N 433.464 4.459 5 40 IIBB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 12563144 GKSIORLDWUWLBX-UHFFFAOYSA-N 440.887 4.185 5 40 IIBB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)Nc1ccc([N+](=O)[O-])cc1Cl 101553439 IXRNEILKEVJECK-TYGXQLQZSA-N 427.284 4.308 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 408702353 DPJWHLBZOMZSSQ-INIZCTEOSA-N 439.493 4.195 5 40 IIBB O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 409232568 RGXSVQIJBRPSEO-UNOMPAQXSA-N 449.444 4.320 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 9015905 HALXTZNUEOZLPP-NRFANRHFSA-N 427.416 4.463 5 40 IIBB Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3)CC2)ccc1[N+](=O)[O-] 9426426 FQWIZNMYSQMWJI-UHFFFAOYSA-N 444.491 4.118 5 40 IIBB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COc1ccc(C)nc1[N+](=O)[O-] 9961660 SXFSSBPTGYHEGK-UHFFFAOYSA-N 445.453 4.122 5 40 IIBB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 34737421 RSUBZDGBSAPDME-UHFFFAOYSA-N 426.498 4.377 5 40 IIBB COc1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1[N+](=O)[O-] 8902732 FNQQJECHBJXNMK-UHFFFAOYSA-N 438.421 4.311 5 40 IIBB Cc1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)o2)cc1[N+](=O)[O-] 12677280 QJGKPDJNJHRGDT-UHFFFAOYSA-N 434.861 4.249 5 40 IIBB COc1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)c([N+](=O)[O-])c1 34897763 NMZZMVONAOXGMS-UHFFFAOYSA-N 435.462 4.068 5 40 IIBB C[C@@H]1CCCN([C@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)C1 105735400 HULICWCIKLNCFS-CXAGYDPISA-N 439.497 4.486 5 40 IIBB Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)c1 223939655 PYTOFCXNAOWWCW-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB C[C@H]1CN(C(=O)Cn2cc(SCc3cccc([N+](=O)[O-])c3)c3ccccc32)C[C@H](C)O1 9519550 KICJUBJZCXIFJH-IRXDYDNUSA-N 439.537 4.478 5 40 IIBB Cc1cc(CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)c2[nH]c(C)c(C)c2c1 48374257 WXLISRHBIIVITQ-UHFFFAOYSA-N 442.541 4.398 5 40 IIBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 222509090 PZASPXBIYGFQOV-LJQANCHMSA-N 431.920 4.123 5 40 IIBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2cccc(C)c2)cc1 409028084 JRXUDAKISSHGRI-UHFFFAOYSA-N 439.493 4.046 5 40 IIBB O=c1oc(-c2cccc([N+](=O)[O-])c2)nc2c(Br)cc(Br)cc12 1022641 SDGGWQFNEBTYRG-UHFFFAOYSA-N 426.020 4.288 5 40 IIBB COc1cc(CN(C)C(=O)COc2ccccc2[N+](=O)[O-])ccc1OCc1ccccc1 15584408 PNWLIXGHORXGJK-UHFFFAOYSA-N 436.464 4.220 5 40 IIBB COc1c(Cl)cc(C(=O)O)cc1NC(=O)c1ccc(N2CCC(C)CC2)c([N+](=O)[O-])c1 20142632 DGEAWYPEUOVYNJ-UHFFFAOYSA-N 447.875 4.444 5 40 IIBB O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc2c(c1)oc1ccccc12 55149673 DXZNVTBPTGBUGZ-UHFFFAOYSA-N 430.464 4.255 5 40 IIBB CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 108925240 MHIKGNHEYZIGBK-HNNXBMFYSA-N 425.514 4.298 5 40 IIBB O=C1N/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1 409246650 KEKDFIAORKOFBI-KGENOOAVSA-N 429.432 4.267 5 40 IIBB O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCc1cn2cc(Cl)ccc2n1 9715237 WWQPEXRGZRHRDW-UHFFFAOYSA-N 428.754 4.070 5 40 IIBB Cc1c(O[C@@H](C)C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc2c1oc(=O)c1ccccc12 13555355 SHKREGUEWFVDAA-INIZCTEOSA-N 436.552 4.447 5 40 IIBB O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Br)cc1 16401441 OFEZGRPRAMXJIS-NVNXTCNLSA-N 435.255 4.299 5 40 IIBB CC(=O)Nc1cccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)c1 16992600 WIBMZJVUIAHLIX-UHFFFAOYSA-N 435.465 4.490 5 40 IIBB C[C@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cc(Br)c(O)c([N+](=O)[O-])c2)S1 222571379 CXRDKVVWWNXDDF-AMFBXLIHSA-N 435.303 4.047 5 40 IIBB Cc1cc(C(=O)Nc2cccc([N+](=O)[O-])c2C)ccc1N(C)S(=O)(=O)c1ccccc1 224195771 NCKLRZWYLHVVPD-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB CCCCOC(=O)c1ccc(-c2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(O)n3)o2)cc1 409342988 GEKKIXBGBWJLIL-LUAWRHEFSA-N 425.397 4.183 5 40 IIBB COc1ccc(/C=C2\N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1Br 1435306 SRECZDSDAKQNDR-AUWJEWJLSA-N 437.633 4.364 5 40 IIBB O=c1c2ccccc2nc(SCc2cccc([N+](=O)[O-])c2)n1CCn1cc(Cl)cn1 2733737 PTEJOQMKUONORK-UHFFFAOYSA-N 441.900 4.147 5 40 IIBB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 9119694 FLAUNLKQEDKNJP-UHFFFAOYSA-N 440.408 4.016 5 40 IIBB Cc1ccc(Nc2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])cc1 13037998 SZNUKMHIFCDJLH-UHFFFAOYSA-N 434.562 4.044 5 40 IIBB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 14126565 TZIFOUUQVMPGPL-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB O=C(c1ccco1)[C@H]1[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 36330179 LXLYGQMNQNVYNM-BBNRHVKASA-N 443.459 4.096 5 40 IIBB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccccc2[N+](=O)[O-])c1 13145844 GYWGHDGXMOJNCI-UHFFFAOYSA-N 426.454 4.064 5 40 IIBB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2Cl)CC1 14273464 WWTNGFIWPGQCMV-UHFFFAOYSA-N 444.919 4.258 5 40 IIBB CCOc1cc(/C=C/c2onc(C)c2[N+](=O)[O-])ccc1OCC(=O)N1CCC(C)CC1 408606805 QFCWENSAVCEGNY-SOFGYWHQSA-N 429.473 4.098 5 40 IIBB COc1ccc2c(c1)c(=O)oc1c(C)c(OC(=O)CCCNC(=O)OC(C)(C)C)ccc12 2152137 WEJORZBBOCPCBI-UHFFFAOYSA-N 441.480 4.474 5 40 IIBB biogenic CC(=O)Nc1ccc2nc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)sc2c1 9192278 SNCIZIMXTMNDSV-UHFFFAOYSA-N 439.497 4.406 5 40 IIBB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(F)cc1[N+](=O)[O-] 12540184 FLYWAQAIUWUJKF-UHFFFAOYSA-N 435.367 4.338 5 40 IIBB COc1ccc(NC(=O)/C(NC(=O)c2ccccc2)=C(\C)c2ccc([N+](=O)[O-])cc2)cc1 103734700 HGMMMSXIUNUZPU-JWGURIENSA-N 431.448 4.403 5 40 IIBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 223146609 OADIBNZJGUJAMW-MRXNPFEDSA-N 431.920 4.124 5 40 IIBB COc1cc(OC)cc(-n2c3nc4ccccc4nc3c3c(=O)n(C4CCCC4)cnc32)c1 9462139 OYIMRPASCFNAIG-UHFFFAOYSA-N 441.491 4.416 5 40 IIBB COC(=O)c1ccc(N2CCC(c3cc(-c4ccc(OC)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1 13142726 ZMIRPKQRKYFMDH-UHFFFAOYSA-N 436.468 4.164 5 40 IIBB aggregator O=c1c2cc3c(=O)n(Cc4cccc(F)c4)ccc3nc2ccn1CCc1ccccc1 40398848 UJVMZOXHIRRNKB-UHFFFAOYSA-N 425.463 4.142 5 40 IIBB O=C(CSc1ncc(-c2cccc([N+](=O)[O-])c2)n1-c1ccc(F)cc1)N1CCCC1 44087125 UTRGOKFNWNFMTI-UHFFFAOYSA-N 426.473 4.301 5 40 IIBB Cc1ccccc1NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCc1ccccc1 408737239 MRJDLLIDJKZMID-QFIPXVFZSA-N 433.464 4.379 5 40 IIBB CCOC(=O)c1ccc(-n2c3nc4ccccc4nc3c3c(=O)n([C@@H](C)CC)cnc32)cc1 2435912 NYDNSQGYPMWMBJ-HNNXBMFYSA-N 441.491 4.431 5 40 IIBB Cc1nc(C)c([C@@H](C)NC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])s1 58439031 FGEPOHGLYMRVDZ-CJNGLKHVSA-N 434.518 4.111 5 40 IIBB CCOC(=O)c1cc(-c2ccc(/C=C\c3nc(O)nc(O)c3[N+](=O)[O-])o2)ccc1Cl 409316443 XTBQIBFKRGCMIQ-DAXSKMNVSA-N 431.788 4.057 5 40 IIBB O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1 1750124 KDOTVTKLXJFQDD-UHFFFAOYSA-O 433.271 4.255 5 40 IIBB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cc([N+](=O)[O-])ccc1Cl 3284483 MUZOVERIURIYDC-FPYGCLRLSA-N 426.759 4.045 5 40 IIBB CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8831263 VNHFYPDKXPLHCT-HNNXBMFYSA-N 442.541 4.072 5 40 IIBB Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1NS(=O)(=O)c1ccccc1 10368453 IMHLKVNRTHPXGD-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB CC(C)Oc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 17101253 UFZHGHMNDXTELV-UHFFFAOYSA-N 437.418 4.363 5 40 IIBB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 224226887 VVSMEXQFOJIQLO-OAQYLSRUSA-N 443.569 4.080 5 40 IIBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224705912 PDNQNSSNNXPFLS-HXUWFJFHSA-N 445.947 4.370 5 40 IIBB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)Cc1ccccc1[N+](=O)[O-] 224980650 WDSVCXJKNQATHH-IBGZPJMESA-N 437.540 4.046 5 40 IIBB O=C1N/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1F 409102588 BEHQUIFUOWMPFW-UDWIEESQSA-N 447.422 4.406 5 40 IIBB Cc1ccc(-c2csc(NC(=O)CSCC(=O)Nc3ccccc3)n2)cc1[N+](=O)[O-] 409172932 GRKYGTWUMWPNAN-UHFFFAOYSA-N 442.522 4.337 5 40 IIBB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 409213791 VFCXNKROELNFJW-VAKHEIKFSA-N 430.438 4.233 5 40 IIBB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 409256114 JXWRJQKNEQROGI-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB Cc1c(Cl)cc(S(=O)(=O)Nc2ccccc2-c2nc(C3CC3)n[nH]2)cc1[N+](=O)[O-] 12812904 PPEVNOXELNFBIV-UHFFFAOYSA-N 433.877 4.020 5 40 IIBB O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 17100199 LVFHXJCQBIDZKE-UHFFFAOYSA-N 436.493 4.181 5 40 IIBB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1[N+](=O)[O-] 225226712 VXUOODLISQXAQN-IBGZPJMESA-N 431.920 4.124 5 40 IIBB O=C(Oc1cccc(-c2nc(O)c3ccccc3n2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 409266703 XUDQLZVOWYYDIE-UHFFFAOYSA-N 432.348 4.038 5 40 IIBB COc1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1[N+](=O)[O-] 831358 TZDLYVWNKSZZCH-FQEVSTJZSA-N 430.507 4.193 5 40 IIBB Cc1cc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])cc1C 8310407 HUOGBXIMILEOJB-IBGZPJMESA-N 425.485 4.149 5 40 IIBB CC(C)Cn1c(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nnc1-c1ccco1 9120573 WRPDGENOFGDJEZ-UHFFFAOYSA-N 426.458 4.445 5 40 IIBB C[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2C(N)=O)C1 13101874 YQPDOOHWTYNGJD-CYBMUJFWSA-N 442.541 4.123 5 40 IIBB CNc1ccc(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1[N+](=O)[O-] 14502372 FUAHDPGJCSDNQS-UHFFFAOYSA-N 441.491 4.478 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C 408736990 KOECSMORKGXLAE-NRFANRHFSA-N 438.484 4.317 5 40 IIBB COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1 2660856 QYUJDXZYRZVKBL-UHFFFAOYSA-N 441.513 4.433 5 40 IIBB COc1ccc(C(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1[N+](=O)[O-] 10368956 WKUOJPMGNHYEHA-OAHLLOKOSA-N 438.480 4.403 5 40 IIBB O=C(COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc([N+](=O)[O-])cc1 24522620 VYLGTYWOYUUBGR-UHFFFAOYSA-N 429.388 4.352 5 40 IIBB CNc1ccc(C(=O)c2ccccc2C(=O)N[C@H]2CCOc3ccccc32)cc1[N+](=O)[O-] 28438484 HZSNZXWPLHEFFS-IBGZPJMESA-N 431.448 4.121 5 40 IIBB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3cc(Br)c(O)c([N+](=O)[O-])c3)N21 222654791 FNDCGTZUTDWKSZ-HFBAOOFYSA-N 449.330 4.437 5 40 IIBB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1 409227814 RISWFCWWQXKXSA-VIZOYTHASA-N 435.820 4.062 5 40 IIBB O=[N+]([O-])c1ccc(-n2nc(Br)c(Br)c2Br)cc1 2169306 KYBWIMVHKGHUGS-UHFFFAOYSA-N 425.862 4.068 5 40 IIBB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 3434807 WURGCWWLLYDBFS-UHFFFAOYSA-N 437.525 4.136 5 40 IIBB O=C1CCC[C@@]2(c3ccc([N+](=O)[O-])cc3)[C@H]1[C@H]1C(=O)CCC[C@]12c1ccc([N+](=O)[O-])cc1 5051907 VBZAFOXGSKTOGM-YCAMKHIRSA-N 434.448 4.431 5 40 IIBB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1Cl 59503345 SREIKTSNCSLKBG-LQDNNDEMSA-N 444.874 4.433 5 40 IIBB CS(=O)(=O)c1ccc(N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1[N+](=O)[O-] 79017486 HVKMHWZEZGXWJB-SFHVURJKSA-N 444.488 4.259 5 40 IIBB CCCC[C@@H](CC)CNC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223527697 JCLSMZAZAWLIQM-GOSISDBHSA-N 447.557 4.123 5 40 IIBB Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)c2)c1 224137349 ABPVXKFDWVOVCV-UHFFFAOYSA-N 439.493 4.289 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc([N+](=O)[O-])cc1 224526835 RTWWPCBDECWWKW-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB CCn1cc([N+](=O)[O-])c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1 2809337 XUSDCGOEOGVIGN-UHFFFAOYSA-N 448.871 4.111 5 40 IIBB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 3295871 OIUQWPGLBNJXFK-UHFFFAOYSA-N 446.488 4.084 5 40 IIBB Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 9062403 NKYGUMHWUKXSEW-UHFFFAOYSA-N 443.419 4.458 5 40 IIBB CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCc4ccccc4C3)c(O)n2n1 12341920 BRKXKKDYSJVDJL-IBGZPJMESA-N 435.509 4.115 5 40 IIBB Cc1cc(N2CCN(Cc3cccc4cccnc34)CC2)nc(-c2cccc([N+](=O)[O-])c2)n1 59384639 MWPWSKCRXYMVTR-UHFFFAOYSA-N 440.507 4.231 5 40 IIBB O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 409176691 VBMQHUXUPMDNGG-UHFFFAOYSA-N 445.884 4.230 5 40 IIBB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl 9511984 ODKTXLYTNHLULF-UHFFFAOYSA-N 449.891 4.135 5 40 IIBB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cccc([N+](=O)[O-])c4C)c(=O)c23)s1 9537247 UWQMKRKXWXPKTK-UHFFFAOYSA-N 440.506 4.350 5 40 IIBB CCOc1ccc(N2C(=O)c3cccc4c(NCCCOC)c([N+](=O)[O-])cc(c34)C2=O)cc1 95470798 OATXTVXLOJRGQP-UHFFFAOYSA-N 449.463 4.396 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1cccc(Cl)c1C)S(C)(=O)=O 222374437 BMRUVHNEHVGTQH-UHFFFAOYSA-N 439.921 4.050 5 40 IIBB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 408597160 XSOFTFOFVIJQKZ-UHFFFAOYSA-N 434.477 4.431 5 40 IIBB CN(C)c1ccc([C@H]2[C@@H](C(=O)c3ccccc3)N3N=Cc4ccccc4[C@H]3[C@H]2[N+](=O)[O-])cc1 9007681 PRAVMSFPXRPZKR-ROHNOIKCSA-N 440.503 4.137 5 40 IIBB O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)Nc1ccc([N+](=O)[O-])cc1 9517676 HZAYAGGMPZFXNY-UHFFFAOYSA-N 440.872 4.108 5 40 IIBB CCOc1cc2c(cc1CNC(=O)Cn1c3ccccc3c(=O)c3ccccc31)O[C@@H](C)C2 32888441 VEHIQILGEHDJGL-KRWDZBQOSA-N 442.515 4.193 5 40 IIBB Cc1csc(Sc2ccc(C(=O)NC[C@@](C)(O)c3ccccc3)cc2[N+](=O)[O-])n1 72285031 NXBCIBDOZXLDDV-HXUWFJFHSA-N 429.523 4.148 5 40 IIBB CCc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 102735683 KQUUKWFYSLEOIV-DNVJHFABSA-N 443.459 4.208 5 40 IIBB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)cc1[N+](=O)[O-] 9508375 UVVAVFQIIIDWTD-UHFFFAOYSA-N 429.429 4.095 5 40 IIBB COC(=O)c1ccc(NC(=O)c2sc3nc(-c4cccc([N+](=O)[O-])c4)cn3c2C)cc1 16992592 KESDWUGLFDGTQR-UHFFFAOYSA-N 436.449 4.318 5 40 IIBB CCOC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])c(C)c2)sc2c1CCCCC2 8856860 DEYPXCRAXULSAN-UHFFFAOYSA-N 432.498 4.428 5 40 IIBB Cc1ccnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)c1 9192108 RIZHJJGCRGJWEW-HXUWFJFHSA-N 431.379 4.294 5 40 IIBB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1 32114517 QEPVLOQFJALUPP-VQHVLOKHSA-N 446.916 4.369 5 40 IIBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 220382775 NUAIOXGLSSBYNS-LLVKDONJSA-N 446.312 4.003 5 40 IIBB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 409380643 AJDWUZKHWHUSGU-UHFFFAOYSA-N 447.476 4.279 5 40 IIBB CCn1c(S[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccccc1OC 793554 CBENJFKOORJBQM-AWEZNQCLSA-N 441.513 4.310 5 40 IIBB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 12608693 DXYCHLDTZLPHBK-UHFFFAOYSA-N 428.851 4.206 5 40 IIBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1C 13423963 HOCQGLDCBMOYTO-UHFFFAOYSA-N 446.920 4.028 5 40 IIBB Cc1cc(O)ccc1N1C(=O)c2cccc3c(Br)c([N+](=O)[O-])cc(c23)C1=O 95470763 GTFLREKEVBVWBP-UHFFFAOYSA-N 427.210 4.325 5 40 IIBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)Cc1ccccc1[N+](=O)[O-] 225529638 LWAONECDPMCCJH-NQIIRXRSSA-N 425.529 4.168 5 40 IIBB O=C1N/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc(F)cc1 409014384 PIFHUVNIASNYGO-FYJGNVAPSA-N 447.422 4.406 5 40 IIBB O=c1c2c3nc4ccccc4nc3n(-c3ccc(F)c(Cl)c3)c2ncn1C[C@@H]1CCCO1 2256300 ZYBHPVJDZFDOBE-AWEZNQCLSA-N 449.873 4.255 5 40 IIBB C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1 9433907 LVUUEQMOEUGJLM-QGZVFWFLSA-N 446.478 4.201 5 40 IIBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(Cl)c2ccccc12 9662437 NVOXPEQKNQOEDF-UHFFFAOYSA-N 448.884 4.215 5 40 IIBB CNc1ccc(C(=O)c2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1[N+](=O)[O-] 12552324 GXNCBLUVGMSUBL-UHFFFAOYSA-N 442.475 4.321 5 40 IIBB C[C@@H](Sc1cc(C(=O)NC2CC2)c2ccccc2n1)C(=O)Nc1ccc([N+](=O)[O-])cc1 24754326 LBBZXAAJYNYUJW-CYBMUJFWSA-N 436.493 4.155 5 40 IIBB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 35085390 BIUMLSCIHUEOQD-UHFFFAOYSA-N 441.513 4.133 5 40 IIBB O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38752732 RVASVWQXCGIUFO-UHFFFAOYSA-N 431.857 4.301 5 40 IIBB O=C1N/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1 409231211 IMVVAXLHQPMNSK-DEDYPNTBSA-N 429.432 4.267 5 40 IIBB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1cccc([N+](=O)[O-])c1 853633 YTNOUHIERQQERD-UHFFFAOYSA-N 435.259 4.138 5 40 IIBB CC(C)(C)c1ccc(C(=O)CCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 9120596 HMGFIASNALBNTN-UHFFFAOYSA-N 427.453 4.465 5 40 IIBB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc([N+](=O)[O-])cs3)cs2)c1 10253418 BDZMPNOPATUJBZ-UHFFFAOYSA-N 437.524 4.214 5 40 IIBB CCCC[C@@H](CC)CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223525329 XRQUCVZHNWUNEK-GOSISDBHSA-N 447.557 4.123 5 40 IIBB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1 408667850 RQJRLEPNWZVBNS-UHFFFAOYSA-N 427.638 4.115 5 40 IIBB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1 2617042 ZPGJVLRLFXSJNZ-UHFFFAOYSA-N 434.473 4.492 5 40 IIBB CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C(=O)NC2CCCC2)c1C 2758822 BKEMQDFHNZQKDF-UHFFFAOYSA-N 445.497 4.066 5 40 IIBB O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 84507325 ZBHDUSLNSCVOLT-SFHVURJKSA-N 430.461 4.040 5 40 IIBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-] 225137281 NQPXYSQOXXYZNE-CVEARBPZSA-N 431.920 4.123 5 40 IIBB Cc1ccc(NC(=O)[C@@H](NC[C@H]2COc3ccccc3O2)c2ccccc2)c([N+](=O)[O-])c1 12599902 KISILZSJGINQGN-MBSDFSHPSA-N 433.464 4.013 5 40 IIBB CC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 13715006 GEFDATSNVYACSP-INIZCTEOSA-N 446.312 4.085 5 40 IIBB Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1Cc1cccs1 23034467 CBIBISGZGDCJNC-OAHLLOKOSA-N 427.482 4.307 5 40 IIBB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc([N+](=O)[O-])cc1 223728702 QJZNOFYUCNMDMM-HNNXBMFYSA-N 449.960 4.035 5 40 IIBB O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NC1CCCCCC1)OCc1ccccc1 408738678 USPFWHFVYBRVJB-QFIPXVFZSA-N 439.512 4.271 5 40 IIBB Cc1ccc(Sc2ccc(/C=C/c3nc(O)nc(O)c3[N+](=O)[O-])cc2[N+](=O)[O-])cc1 409324740 VHHNVVILOYBDSP-XBXARRHUSA-N 426.410 4.334 5 40 IIBB CCc1cccc(-n2c3nc4ccccc4nc3c3c(=O)n(C[C@H]4CCCO4)c(C)nc32)c1 2249009 YNBUETIOEWXMNW-LJQANCHMSA-N 439.519 4.333 5 40 IIBB O=C(C[C@@]1(O)C(=O)N(C/C=C/c2ccccc2)c2ccccc21)c1cccc([N+](=O)[O-])c1 9546862 OLGZUKXNXJIULP-HJKZNEBBSA-N 428.444 4.115 5 40 IIBB O=C(O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O 10000223 ZDPNCJKQMDPIRX-QFIPXVFZSA-N 429.384 4.482 5 40 IIBB COc1ccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1[N+](=O)[O-] 13113521 GVUSUEBFSSDVOA-UHFFFAOYSA-N 428.832 4.112 5 40 IIBB CC[C@H](NC(=O)CCCN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(C)cc1C 222368258 AXRCRPAJKYMSKR-NRFANRHFSA-N 447.557 4.025 5 40 IIBB COc1ccccc1Cn1c2nc3ccccc3nc2c2c(=O)n(C3CCCC3)cnc21 2253782 LIMUDHLTGPWWCP-UHFFFAOYSA-N 425.492 4.466 5 40 IIBB O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1N1CCN(c2ccccc2)CC1 20898059 ZFBNDHDYHGJOIK-UHFFFAOYSA-N 428.452 4.033 5 40 IIBB CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1 27423180 YNBKNEKURMOZGU-UHFFFAOYSA-N 425.485 4.034 5 40 IIBB Cc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1NS(=O)(=O)c1ccccc1 36392182 KUDWJYBQQVZJJX-UHFFFAOYSA-N 425.466 4.265 5 40 IIBB Cc1c([N+](=O)[O-])cc(C(=O)Oc2ccccc2C(=S)N2CCCCC2)cc1[N+](=O)[O-] 3666649 NRUKEWSKFUJPRE-UHFFFAOYSA-N 429.454 4.192 5 40 IIBB COc1ccc([C@@H](CNC(=O)CSc2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1 9222558 QOQPBVOIHXTNSJ-OAQYLSRUSA-N 429.542 4.039 5 40 IIBB CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1 9666623 YRIIBBQJXTYLGO-BJMVGYQFSA-N 438.358 4.207 5 40 IIBB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 12524569 GRFNCMCJJARKOB-RBBKRZOGSA-N 434.540 4.342 5 40 IIBB Cc1nc(NC(=O)c2ccccc2[N+](=O)[O-])sc1-c1nc(-c2ccc(F)cc2)no1 31815862 FNIJLCYTRRARPN-UHFFFAOYSA-N 425.401 4.468 5 40 IIBB Cc1ccc(C(=O)N[C@@H](c2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)C(C)C)cc1 35225389 GADMCWPARRKDSX-LJQANCHMSA-N 439.541 4.451 5 40 IIBB O=C(Sc1nnc(SC(=O)c2cccc([N+](=O)[O-])c2)s1)c1cccc([N+](=O)[O-])c1 8430996 SDGJQWJGONDPNH-UHFFFAOYSA-N 448.463 4.220 5 40 IIBB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ncc([N+](=O)[O-])s1 9146535 OEVSBOIDGJWFBW-UHFFFAOYSA-N 438.494 4.030 5 40 IIBB Cc1cc(Br)ccc1NC(=O)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O 10187816 QKOJHALWRGHZNY-UHFFFAOYSA-N 442.269 4.128 5 40 IIBB CC(C)(C)c1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 16711329 SQKFJZVLKRZBNW-HXUWFJFHSA-N 445.541 4.074 5 40 IIBB O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1 17096677 OEHKCZXQCZNEFR-UHFFFAOYSA-N 429.782 4.356 5 40 IIBB CCOc1ccc(OC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 24522265 CAHYRTAJPQGLJP-UHFFFAOYSA-N 427.434 4.046 5 40 IIBB CC(C)COC(=O)CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])c(Cl)cc2Cl)C1=O 409217218 OCDKQVRYJFHCCS-PQMHYQBVSA-N 433.269 4.137 5 40 IIBB Cc1nc2c(c(=O)n1C[C@H]1CCCO1)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 2256343 ULMLLHYJQMPKRW-QGZVFWFLSA-N 445.910 4.424 5 40 IIBB O=C(N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3039677 JKRPPYKHUJKRCY-CQSZACIVSA-N 434.619 4.008 5 40 IIBB CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(-c4cc([N+](=O)[O-])ccc4Cl)o2)N3)C1 9235296 ZYLRAWRWBDTNBO-GOSISDBHSA-N 444.900 4.412 5 40 IIBB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 12492127 KZOBOFANLRSHHP-UHFFFAOYSA-N 449.847 4.440 5 40 IIBB CCc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 101164259 IYRZRYZMLBGFCS-ZRBLBEILSA-N 443.459 4.208 5 40 IIBB O=[N+]([O-])c1ccc([C@]2(O)CN(c3ccc(Br)cc3)C3=[N+]2CCCCC3)cc1 22408064 PQORCMRJNBIPMN-HXUWFJFHSA-N 431.310 4.008 5 40 IIBB CCOC(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc([N+](=O)[O-])c1 12980780 KVFISRINZLBWNA-UHFFFAOYSA-N 448.357 4.228 5 40 IIBB C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1c1nc(-c2ccc(F)cc2)cs1 20572541 SFPDXBWLGRQGEJ-ZDUSSCGKSA-N 443.460 4.481 5 40 IIBB Cc1cc(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCC2)ccc1[N+](=O)[O-] 22257205 OSEWKSRJPPOFEU-UHFFFAOYSA-N 436.468 4.303 5 40 IIBB NC(=S)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 96400850 QJRKKZNCCYNRRE-ZNUHKOGQSA-N 437.481 4.343 5 40 IIBB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8902579 WIBIKLFSZRTBAU-LBPRGKRZSA-N 440.283 4.144 5 40 IIBB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc([N+](=O)[O-])c2)N1C[C@@H]1CCCO1 9185531 QTTZWQUJQJEZAK-KXBFYZLASA-N 440.839 4.079 5 40 IIBB Cc1ccc(C2=N/C(=C\c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)C(=O)O2)cc1C 9561859 TUGQEGFKEFNUJS-BOPFTXTBSA-N 432.461 4.497 5 40 IIBB Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1C 10231830 NKLDPMUXEZMXGM-UHFFFAOYSA-N 434.496 4.379 5 40 IIBB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 17097456 RAPKRJRUVRVKLL-MDWZMJQESA-N 431.448 4.413 5 40 IIBB O=C1OCCN1c1ccc(N2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])c1 84598446 SHVXSGNCAXSPPC-UHFFFAOYSA-N 432.480 4.027 5 40 IIBB CC1(C)Cc2c(sc3nc(SCC(=O)c4ccc([N+](=O)[O-])cc4)nc(N)c23)CO1 9010064 RHDLDSFXDAISJK-UHFFFAOYSA-N 430.511 4.008 5 40 IIBB CCCOc1cc(NC(=O)COc2cccc(C(C)=O)c2)c([N+](=O)[O-])cc1OCCC 13110075 PVPBJHXXIUWSMT-UHFFFAOYSA-N 430.457 4.393 5 40 IIBB CCOc1ccc(C(=O)NC(=S)Nc2nc3c(C)ccc(C)c3s2)cc1[N+](=O)[O-] 17096976 HRJJCCXLDAPWPE-UHFFFAOYSA-N 430.511 4.347 5 40 IIBB Cc1ccc2nc([C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4[N+](=O)[O-])C3)[nH]c2c1 95462070 RVZSIVIDFLBYIW-CYBMUJFWSA-N 434.905 4.001 5 40 IIBB O=C1[C@H]2[C@H](C(=O)N1c1cc(Oc3ccc(Cl)cc3Cl)cc([N+](=O)[O-])c1)[C@H]1CC[C@H]2O1 103155158 HREGPZMTQIRBRK-BRSBDYLESA-N 449.246 4.361 5 40 IIBB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(-c3ccc(C)c([N+](=O)[O-])c3)o2)C1=O 409011616 NXXVMKRDWZBOAH-VAKHEIKFSA-N 430.438 4.151 5 40 IIBB Cc1csc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3[N+](=O)[O-])co2)n1 9739672 IFLZEUCPNMVWFW-UHFFFAOYSA-N 438.870 4.478 5 40 IIBB C[C@@H](NC(=O)c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 12522055 AWWKFLKFVUKGRP-CYBMUJFWSA-N 437.327 4.144 5 40 IIBB