smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 11691103 CONGURFSGDPINN-QYQHSDTDSA-N 505.487 2.430 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 76945147 GUQQBLRVXOUDTN-GNHBKECGSA-O 631.897 2.196 5 40 KEBB in-vitro CCOC(=O)C(Cn1c(SC(C(=O)OCC)C(=O)OCC)nc2cc([N+](=O)[O-])ccc21)C(=O)OCC 16682194 LIJQXCPTCUOGTC-UHFFFAOYSA-N 525.536 2.274 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 2681570 SCPNQIVSYINRIW-CNSVBDKNSA-N 507.524 2.493 5 40 KEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 138526146 VRLDUFVJDAVQBR-ZDUSSCGKSA-N 535.307 2.041 5 40 KEBB NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018289 UBFDDOUHYRSPJJ-DNQXCXABSA-N 504.543 2.052 5 40 KEBB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2)n1 215927683 CZPSHOHCPDRMEY-UHFFFAOYSA-N 534.576 2.207 5 40 KEBB Cc1cccc(OCCC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)c1 13149930 BBWFLLZLBLSCHA-UHFFFAOYSA-N 518.592 2.042 5 40 KEBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4N4CCOCC4)C3=O)cc21 408534532 SVIULYOTHSJANU-MTJSOVHGSA-N 552.569 2.297 5 40 KEBB Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1 2200635 DUYOYYXRQSOBOH-UHFFFAOYSA-N 507.616 2.301 5 40 KEBB NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018287 UBFDDOUHYRSPJJ-RPWUZVMVSA-N 504.543 2.052 5 40 KEBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225658859 YRUSTNVXRJRWCA-KRWDZBQOSA-N 536.607 2.320 5 40 KEBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)cc21 408526958 CWGOOKULPBGQSM-JMIUGGIZSA-N 507.528 2.406 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@H]21 34849558 BYMJNWYQNWZOLI-CIQXWFTPSA-N 504.455 2.126 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408943751 YUTCIEFAHPLWEL-ZXJHQIPZSA-N 525.539 2.429 5 40 KEBB C[C@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12645091 VUWFNBBMUFFVLQ-INIZCTEOSA-N 518.548 2.070 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])c(O)cc4O)c(=O)n32)cc1OCC 408936210 ORNWLROEAODHLU-CXUQIOAJSA-N 541.538 2.135 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2SC1 101571594 VRVZBIPNUFPMAH-DYESRHJHSA-N 551.917 2.336 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O 60028750 SRRJIJYNSFLGPK-UHFFFAOYSA-N 564.602 2.216 5 40 KEBB O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc4oc5cc(-n6cnnn6)ccc5c4c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 98009020 MPNVOZDVSPJIMT-UHFFFAOYSA-N 618.632 2.453 5 40 KEBB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223039891 AQVZIELSRAADQJ-IBGZPJMESA-N 506.581 2.231 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 9429852 YYTLXAPXOGQRFR-HFZDXXHNSA-N 521.530 2.106 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 1809596 KMMYFHMVROUORD-JBCNATCCSA-N 518.551 2.443 5 40 KEBB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)c1 103061443 IZRABUFPAATQOU-UHFFFAOYSA-N 563.618 2.404 5 40 KEBB CC(=O)S[C@@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCCc2ccc([N+](=O)[O-])cc2)C1 1569995726 LEARFGJHVKGCLB-ZWKOTPCHSA-N 546.624 2.437 5 40 KEBB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6134129 RDKSBBGBFGRIOJ-XMMPIXPASA-N 534.577 2.380 5 40 KEBB N=C(NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 3167652 YDPHZRWCVWINCP-XSFVSMFZSA-N 508.516 2.176 5 40 KEBB Cc1c(CCOC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc[n+]1CCCCS(=O)(=O)O 12524372 DPMRVXSGAYYTTE-UHFFFAOYSA-O 514.602 2.156 5 40 KEBB CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 20239373 QLXMVTADMYRAAQ-UHFFFAOYSA-N 520.564 2.408 5 40 KEBB COc1cccc(CNC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)c1 13129785 HSCYMCWTIAVWLO-UHFFFAOYSA-N 518.592 2.157 5 40 KEBB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n21 408973482 SSVCILRIOHKJTR-XOYGFPHKSA-N 569.592 2.446 5 40 KEBB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 14092989 YLOVPOHZCPREQN-JOCHJYFZSA-N 503.537 2.029 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105497131 XPSWPQKLQBHMPI-VMOHIOPYSA-N 555.565 2.438 5 40 KEBB COc1cccc(C(=O)NCCNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2O)c1 32914447 NVKFFCPCGVNUHN-UHFFFAOYSA-N 514.516 2.270 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 2139779 ITXOPSHTGORTLC-RZXXJPOTSA-N 525.539 2.429 5 40 KEBB COc1cc(CN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc(OC)c1 102776486 CVQFWTGDVCKCAV-MFVHIQRGSA-N 524.530 2.415 5 40 KEBB Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758221 CKMFIPIRJQTJEA-UHFFFAOYSA-N 547.597 2.043 5 40 KEBB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223220456 RYZBUYKLKRDEHA-SFHVURJKSA-N 510.544 2.062 5 40 KEBB Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)c(=N)n(CCN4CCOCC4)c3nc12 2410910 KTTXPGVAMXZEKB-UHFFFAOYSA-N 506.994 2.353 5 40 KEBB Cc1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)cccc1[N+](=O)[O-] 13148730 NAEMOPCWHVYQRT-OYHNWAKOSA-N 501.517 2.266 5 40 KEBB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 18217604 AXCMWXUDWOCLGL-UHFFFAOYSA-N 512.592 2.227 5 40 KEBB CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C 8687896 YQQXREFKAFIMIN-FQEVSTJZSA-N 560.695 2.338 5 40 KEBB O=[N+]([O-])c1cccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 16399670 DTRJEWIYPYJBEI-UHFFFAOYSA-N 506.518 2.460 5 40 KEBB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-] 32125329 AABTWLZYFJHCJL-UHFFFAOYSA-N 507.594 2.202 5 40 KEBB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1 40461200 JSNSSKNGYDHZQN-UHFFFAOYSA-N 502.549 2.333 5 40 KEBB O=[N+]([O-])c1ccc(OC[C@@H](O)CNCCCCCCNC[C@H](O)COc2ccc([N+](=O)[O-])cc2)cc1 12374658 AEVFLAOTVOCDSK-VXKWHMMOSA-N 506.556 2.422 5 40 KEBB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222515759 ZAZMVMBANPQROQ-AWEZNQCLSA-N 512.972 2.186 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225023881 YCUKBCFENBYLKU-KRWDZBQOSA-N 506.581 2.313 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1 8399998 QRCBRZXJRCTDFC-ASSGYOTOSA-N 577.663 2.467 5 40 KEBB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2[nH]c1=O 5723682 WRMMIPFZDDBWGY-HXUWFJFHSA-N 587.457 2.004 5 40 KEBB CCCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 97956590 NWQUHMBQFHWOCB-KCWPFWIISA-N 535.557 2.435 5 40 KEBB O=C(COC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 32942973 VSNKJUZQFBRUBN-FPYGCLRLSA-N 509.924 2.464 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(C(=O)OC)cc1 2532950 SCPNQIVSYINRIW-FNGUVFISSA-N 507.524 2.493 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409046581 KRHJKPBQDMVDIK-QBEFQMMVSA-N 625.612 2.386 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@H]2C1 102789088 HXIOAKSCTMVCED-LXFBAYGMSA-N 581.582 2.123 5 40 KEBB Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CCCN3CCOCC3)c2=N)cc1C 2437622 NOJCWVTVJHGISD-UHFFFAOYSA-N 507.616 2.301 5 40 KEBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 9510761 AEPWCAQCZHVLSJ-PMZLIJHKSA-N 508.531 2.449 5 40 KEBB COCCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 23080600 SSHNZMXYKIRCKA-UHFFFAOYSA-N 508.582 2.064 5 40 KEBB COc1cccc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 9411424 CCYHVOUKDCXIHR-UHFFFAOYSA-N 508.516 2.342 5 40 KEBB COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@@H]43)C2=O)cc1OC 16956667 PPILOSHPZOWMKC-ATIYNZHBSA-N 523.546 2.436 5 40 KEBB O=C(COC(=O)c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 12498187 RGBVPVLKRDBJPQ-UHFFFAOYSA-N 518.548 2.011 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 8399969 POEYCLHFRBEPTM-QPJBPQEWSA-N 607.689 2.476 5 40 KEBB O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc([N+](=O)[O-])c(C(=O)O)c3)CS[C@H]12 66100562 PFVWVVUSAORMBB-VQIMIIECSA-N 535.581 2.428 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222515700 ZAZMVMBANPQROQ-CQSZACIVSA-N 512.972 2.186 5 40 KEBB O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12600014 MZKUPEMXBNXKCB-UHFFFAOYSA-N 518.548 2.011 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224651853 SGDFSLWGWMWDPG-KRWDZBQOSA-N 506.581 2.313 5 40 KEBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2=O)=N1 409050542 WUDRECDXMBZZQN-WSDUQJHMSA-N 510.484 2.320 5 40 KEBB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1 12604189 QDXQCFZBYCJKJP-UHFFFAOYSA-N 506.518 2.021 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408934012 KSIRNPRIETUYDO-PBDXZUMESA-N 555.565 2.438 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@H]3[C@@H]2C1=O 253486988 BYMJNWYQNWZOLI-MQGJPIDWSA-N 504.455 2.126 5 40 KEBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])c1nc2ccc(C(=O)c3ccccc3)cc2nc1O 102962839 WRMMIPFZDDBWGY-FQEVSTJZSA-N 587.457 2.416 5 40 KEBB COc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225674927 PRNPETNWHSJOJH-KRWDZBQOSA-N 536.607 2.320 5 40 KEBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224437540 WOUCXVKXGJFYMB-UHFFFAOYSA-N 604.663 2.006 5 40 KEBB CCOC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c([N+](=O)[O-])c1 408574528 RRMYTTROCGGPNJ-UHFFFAOYSA-N 513.507 2.479 5 40 KEBB O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 409027684 PBMFQWOUPMLHJF-JOCHJYFZSA-N 530.584 2.297 5 40 KEBB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 109988527 WTPTWLVPVKBDAI-RUZDIDTESA-N 525.539 2.465 5 40 KEBB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408654623 KOQFZBKKWSNNML-GOSISDBHSA-N 526.502 2.083 5 40 KEBB CC(=O)OC[C@@H]1O[C@@H](Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5187624 XGUXPUWXFPTBLI-FGQYTZQDSA-N 564.456 2.118 5 40 KEBB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 138978441 FYILTGBMCXJWID-SFHVURJKSA-N 526.502 2.227 5 40 KEBB O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1 409027686 PBMFQWOUPMLHJF-QFIPXVFZSA-N 530.584 2.297 5 40 KEBB O=c1nc2n(c(O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 9046675 FQKBOWGXTFRKAU-ZDUSSCGKSA-N 501.546 2.291 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1cc(OC)ccc1OC 105497596 XSGFMUGMXMTXGY-NLHNCRNBSA-N 553.549 2.452 5 40 KEBB CC(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 20547737 BYDLIMPCSBQXDK-GJZUVCINSA-N 521.530 2.044 5 40 KEBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 260892350 YIPHUJLCKGKBKF-GOSISDBHSA-N 554.647 2.037 5 40 KEBB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758227 FSKDHOQRXOGNGH-UHFFFAOYSA-N 522.499 2.062 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 257345189 GUQQBLRVXOUDTN-ZQBYZTMHSA-O 631.897 2.196 5 40 KEBB CSc1ccc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc1[N+](=O)[O-] 32971921 QWVKSUJSLADWAH-UHFFFAOYSA-N 520.612 2.166 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 59222117 HZQILHNEJUZEQM-QPJBPQEWSA-N 607.689 2.476 5 40 KEBB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223444394 SKPHHGZGJMLQBY-HXUWFJFHSA-N 506.581 2.231 5 40 KEBB C[C@@H](OC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12645087 VUWFNBBMUFFVLQ-MRXNPFEDSA-N 518.548 2.070 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1OCC 408938818 SINZHTAFJPDTME-YBPDTJHLSA-N 553.549 2.452 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 105501190 RGSDIAMCCMWMOA-WNOXZJQASA-N 553.549 2.452 5 40 KEBB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 138998146 BSKVOGJNUKDEOZ-CQSZACIVSA-N 519.308 2.341 5 40 KEBB O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccc(CNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 13967165 KOIRFNMWAMVCIU-UHFFFAOYSA-N 506.518 2.460 5 40 KEBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c2=O)=N1 409038085 OLTRLSFEYHTYCC-GTENMVSRSA-N 510.484 2.320 5 40 KEBB CCS[C@H](OC(C)=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823554 QAAXVOMYPNYXKH-KNOCVWDGSA-N 617.586 2.284 5 40 KEBB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 138700842 ZDVNBFLZDUCTKH-ZDUSSCGKSA-N 519.308 2.341 5 40 KEBB Cn1c([N+](=O)[O-])cnc1CSC(=S)N1CCN(C(=S)SCc2ncc([N+](=O)[O-])n2C)CC1 13207557 BKZUDWGDVWMKSE-UHFFFAOYSA-N 516.656 2.324 5 40 KEBB O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)CC1 13126330 HDDLBBXGPLMPKO-UHFFFAOYSA-N 502.915 2.164 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 103131506 IQTRDNUUWSTVCX-WIYYLYMNSA-N 529.527 2.062 5 40 KEBB Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)cccc1[N+](=O)[O-] 13148731 NAEMOPCWHVYQRT-QRQCRPRQSA-N 501.517 2.266 5 40 KEBB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224376872 QKGWJXVXIDECLW-IBGZPJMESA-N 524.571 2.452 5 40 KEBB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224616060 MHFGCAVKJFPWLI-HXUWFJFHSA-N 520.608 2.355 5 40 KEBB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224616104 MHFGCAVKJFPWLI-FQEVSTJZSA-N 520.608 2.355 5 40 KEBB CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 12632524 YMMPBAFGOPEBQL-HXUWFJFHSA-N 516.894 2.393 5 40 KEBB COC(=O)c1ccc2c(=O)n(CCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 20616765 PALCJRCUBXMTCV-UHFFFAOYSA-N 523.546 2.294 5 40 KEBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccco2)cc1 408636565 AHWMGBSSVJBLDW-INIZCTEOSA-N 521.438 2.326 5 40 KEBB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 107914742 FBEPGFWMZZWANB-GOSISDBHSA-N 500.537 2.235 5 40 KEBB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 138700748 ZDVNBFLZDUCTKH-CYBMUJFWSA-N 519.308 2.341 5 40 KEBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C[C@@H]3CCCO3)c2=N)cc1OC 12662548 DKONDWKMQBULON-SFHVURJKSA-N 503.559 2.297 5 40 KEBB biogenic CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@H]2SC1 101571491 ZBVIGLPAZBVARE-LAUBAEHRSA-N 551.917 2.336 5 40 KEBB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6133925 RDKSBBGBFGRIOJ-DEOSSOPVSA-N 534.577 2.380 5 40 KEBB CCOC(=O)Cn1c(=O)c2c3c(sc2n(CC(=O)c2ccc([N+](=O)[O-])cc2)c1=O)CC(C)(C)OC3 28286701 MSXXZHAHPOUDGN-UHFFFAOYSA-N 501.517 2.430 5 40 KEBB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 109988523 WTPTWLVPVKBDAI-VWLOTQADSA-N 525.539 2.465 5 40 KEBB CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)cc(=O)oc2c1 103124041 VELBQMGWVNJHMX-UHFFFAOYSA-N 548.530 2.357 5 40 KEBB CC[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224748148 MLEABPQOHOTWTH-OAQYLSRUSA-N 520.608 2.297 5 40 KEBB CCOc1cc(C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OCC(=O)N1CCOCC1 14358661 URMAGPWCIRGCAF-UHFFFAOYSA-N 502.476 2.455 5 40 KEBB C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 16044260 XJNXJVGDFNVNJH-AWEZNQCLSA-N 510.956 2.353 5 40 KEBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1[N+](=O)[O-] 408652168 FOWDSSBFJKHIRO-AWEZNQCLSA-N 519.308 2.341 5 40 KEBB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225023838 YCUKBCFENBYLKU-QGZVFWFLSA-N 506.581 2.313 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@H]21 103989025 BYMJNWYQNWZOLI-BRKWEVRTSA-N 504.455 2.126 5 40 KEBB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)ccc1Br 408661155 OHKXHFKPIKYJMI-CYBMUJFWSA-N 519.308 2.341 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223618702 QHULPGVSGWDVBV-QGZVFWFLSA-N 506.581 2.231 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 59222083 XXEASHXBYSMOAU-LYFUXTGPSA-N 570.536 2.338 5 40 KEBB CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409181155 XYLLNTCSRPOBDD-MRXNPFEDSA-N 508.892 2.074 5 40 KEBB CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224335386 DCTHFIOQENFJTE-QFIPXVFZSA-N 554.647 2.119 5 40 KEBB CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 85544480 RGNLNVHDRHWWDQ-ZYEMSUIVSA-N 666.732 2.152 5 40 KEBB in-vitro CCOC(=O)[C@@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409400889 RMLPZCSJLVYJED-PWDRSIHYSA-N 517.447 2.406 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409034792 RAXRQGMAZMNDQP-UQQMVDRBSA-N 571.564 2.250 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 105501159 OFLZGCNORBAORL-YOGOOIESSA-N 539.522 2.149 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408723045 LXXUABHNVBQARX-QZKYQMIZSA-N 537.506 2.164 5 40 KEBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c2=O)=N1 409050206 SNLZUGSLDAQUCL-PBMMVTTKSA-N 547.637 2.458 5 40 KEBB CCC(=O)OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CC 100027989 SHKSLTFASOOBHE-BVFVYWQFSA-N 600.625 2.120 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224749259 BWJNOHJYDHWIEE-UHFFFAOYSA-N 520.608 2.298 5 40 KEBB CC(C)(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 97956593 ONHOYVHVMSXBKI-AJTFRIOCSA-N 535.557 2.434 5 40 KEBB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224995638 PBXYIRJCAFHGAS-QGZVFWFLSA-N 536.607 2.322 5 40 KEBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 9210568 ZPEYXQCASSVQTE-QYQHSDTDSA-N 505.487 2.430 5 40 KEBB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408663564 YQVLLPDMKIFULV-QGZVFWFLSA-N 526.502 2.083 5 40 KEBB CN(C)S(=O)(=O)c1cc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)ccc1Cl 103012085 PTDSTNFWKMAFLU-UHFFFAOYSA-N 616.118 2.375 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1 2797264 BUVZEDMCHLBEAV-IVNHJSRESA-N 547.637 2.458 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1OC 8399979 VMSUSRCXMPPWIQ-OGRZUZBBSA-N 577.663 2.467 5 40 KEBB CC(=O)Oc1cc(S(=O)(=O)N(C)C)c2ccc3c(S(=O)(=O)N(C)C)cc(S(=O)(=O)N(C)C)c4ccc1c2c43 100095577 VQNRRBGKSXXSFH-UHFFFAOYSA-N 581.694 2.260 5 40 KEBB CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 18039504 WSSCMLVSLGSICQ-GJZUVCINSA-N 521.530 2.045 5 40 KEBB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224992961 YZFMRIOMDFFBOZ-QGZVFWFLSA-N 506.581 2.313 5 40 KEBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1ccc2c(c1)OCO2 9291535 VBDQKXHAUKDBAN-NFFVHWSESA-N 504.499 2.251 5 40 KEBB Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)cc2)n1C 98009019 RZPBEPNOHRTGDS-UHFFFAOYSA-N 612.709 2.499 5 40 KEBB NS(=O)(=O)c1ccc(CCN(CC(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)Nc2ccccc2[N+](=O)[O-])cc1 102923646 FRTGDJMHWBYHKB-UHFFFAOYSA-N 556.557 2.272 5 40 KEBB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 14276829 UVZAEDMKQRCEIA-UHFFFAOYSA-N 512.592 2.227 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224035148 VAXJUSNYLVZADP-QGZVFWFLSA-N 506.581 2.231 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 2060993473 GUQQBLRVXOUDTN-ZJUSGSOMSA-O 631.897 2.196 5 40 KEBB CSc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1[N+](=O)[O-] 13139840 QACHTIGGHNJPEU-UHFFFAOYSA-N 522.605 2.427 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408943746 YUTCIEFAHPLWEL-PBDXZUMESA-N 525.539 2.429 5 40 KEBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c2=O)=N1 409040248 HOXJRWPJRNBUDR-PBMMVTTKSA-N 547.637 2.458 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]21 2356971 UTOXIFKEGRUGKK-OLWVPUELSA-N 532.340 2.401 5 40 KEBB COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 33784577 JLGUJSAIOQKJGH-UHFFFAOYSA-N 515.592 2.286 5 40 KEBB Cc1ccc(S(=O)(=O)NC(=O)OCC(Br)(COC(=O)NS(=O)(=O)c2ccc(C)cc2)[N+](=O)[O-])cc1 100959816 OIUFBOREVDXLSF-UHFFFAOYSA-N 594.418 2.201 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 101176725 NUUKTYWFCWCBOE-OLFWJLLRSA-N 536.541 2.239 5 40 KEBB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)ccc1Br 138710048 FAFHCHPXQFAOJF-AWEZNQCLSA-N 519.308 2.341 5 40 KEBB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223086442 UCKGOTJYNMGJKV-LJQANCHMSA-N 506.581 2.231 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1 408723472 VYWPEIFWZHARMB-OFHGOEMBSA-N 523.523 2.444 5 40 KEBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc([N+](=O)[O-])c1 408651022 CRZFGVROZGYOJS-ZDUSSCGKSA-N 505.281 2.033 5 40 KEBB Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc(F)cc4)c(=N)n(CCCN4CCOCC4)c3nc12 2428864 NGYCNQZNUOCBNU-UHFFFAOYSA-N 504.566 2.228 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409036682 LIBJRPCSKYGTPV-XFOXHJFNSA-N 642.599 2.271 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@H]2SC1 101571480 ZBVIGLPAZBVARE-DYESRHJHSA-N 551.917 2.336 5 40 KEBB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCN1CCOCC1 20411017 GKDAGOFUSGVTRO-JYFHCDHNSA-N 503.559 2.483 5 40 KEBB biogenic CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 71788479 QNIRAWWVNQTNGK-FXSPECFOSA-N 581.626 2.257 5 40 KEBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 9510762 AEPWCAQCZHVLSJ-ISGYKGCDSA-N 508.531 2.449 5 40 KEBB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc(F)c([N+](=O)[O-])c1 3253636 PVWGXLRXRHJEMT-UHFFFAOYSA-N 501.876 2.204 5 40 KEBB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 224204622 DRUWCPDJJKNZHI-UHFFFAOYSA-N 562.626 2.236 5 40 KEBB CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)NC(=O)N[C@H]1c1ccc(Cl)cc1 12632527 YMMPBAFGOPEBQL-FQEVSTJZSA-N 516.894 2.393 5 40 KEBB O=C([C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2nccs2)CC1 36499211 OHAIZWJPXVRXPR-LJQANCHMSA-N 507.528 2.313 5 40 KEBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1 9209913 DSGXRDCOIHRDKH-UHFFFAOYSA-N 530.629 2.140 5 40 KEBB COc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260751134 PRNPETNWHSJOJH-QGZVFWFLSA-N 536.607 2.320 5 40 KEBB CC[C@@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260945351 UNKZOOGHEIPLSD-KDOFPFPSSA-N 513.594 2.429 5 40 KEBB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 100564130 QPHXBPRZRRSCIA-UHFFFAOYSA-N 584.654 2.420 5 40 KEBB CC[C@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223882979 UNKZOOGHEIPLSD-KBXCAEBGSA-N 513.594 2.429 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2139879 JOLUEACBWCKNDF-JAORQVBISA-N 525.539 2.429 5 40 KEBB COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c([N+](=O)[O-])cc1OC 14360739 PFZRRWYDHQNBFA-UHFFFAOYSA-N 501.901 2.311 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225465575 RVGIXBZSUXTLAR-KRWDZBQOSA-N 506.581 2.311 5 40 KEBB COc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)cc(OC)c1OC 12071975 BWSSQAUGHHITPP-UHFFFAOYSA-N 508.491 2.005 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 105497690 SNCADUFVSNOITH-IYMWYRQMSA-N 525.539 2.429 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048488 OVLRELBWXZSIHB-RTOMEVGKSA-N 597.602 2.363 5 40 KEBB COc1cc(/C=C\C(=O)NCCn2ncc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)cc(OC)c1OC 101008127 WDVUNNAHAPRMFT-TWGQIWQCSA-N 534.529 2.405 5 40 KEBB CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 18039506 WSSCMLVSLGSICQ-ATIYNZHBSA-N 521.530 2.045 5 40 KEBB CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)OCC)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)OCC 84559429 XYQVBELJIOSBRO-XPWALMASSA-N 652.698 2.250 5 40 KEBB Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cc(C)ccc4nc3n(CCCN3CCOCC3)c2=N)cc1 2431947 ODPHWEUKLSBWDZ-UHFFFAOYSA-N 507.616 2.301 5 40 KEBB N=c1c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 13770601 XKJQDOXQISHXKA-UHFFFAOYSA-N 506.994 2.434 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409034790 RAXRQGMAZMNDQP-JDDNKDTNSA-N 571.564 2.250 5 40 KEBB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 108888851 YZSONXJMWKORIY-UHFFFAOYSA-N 560.610 2.450 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1 9429853 YYTLXAPXOGQRFR-LVXARBLLSA-N 521.530 2.106 5 40 KEBB CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] 12527846 KZAWFQGWFKBEPU-UHFFFAOYSA-N 501.521 2.108 5 40 KEBB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224376823 QKGWJXVXIDECLW-LJQANCHMSA-N 524.571 2.452 5 40 KEBB COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)[C@@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 16957667 DLFSBODNONZSHV-QLJPJBMISA-N 510.290 2.456 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105497133 XPSWPQKLQBHMPI-IYMWYRQMSA-N 555.565 2.438 5 40 KEBB CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc2c(c1)OCCO2 103004165 YESDEVMZNGPABV-XMMPIXPASA-N 563.585 2.250 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225458388 ZVYFOZVKOOKOBC-CQSZACIVSA-N 557.423 2.295 5 40 KEBB COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1[N+](=O)[O-] 13148498 VSGXADDZHDOLQJ-UHFFFAOYSA-N 513.528 2.447 5 40 KEBB COC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)ccc21 98009021 WBGNVSKMHYACHD-UHFFFAOYSA-N 573.628 2.097 5 40 KEBB COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])cc1OC 103130413 UAOYOZLIQRJNCL-UHFFFAOYSA-N 543.938 2.082 5 40 KEBB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@H](C)C2 1917136 JAHYDZFDWAPUFL-NSHDSACASA-N 515.500 2.346 5 40 KEBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 95470926 ASSORXYCXPTOIT-UHFFFAOYSA-N 512.456 2.478 5 40 KEBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 409402564 WTGZEOLMQSUEOR-DKTFCQPKSA-N 503.420 2.318 5 40 KEBB CC(=O)OC[C@H]1O[C@@H](Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5187621 XGUXPUWXFPTBLI-AZKGINQHSA-N 564.456 2.118 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 103131503 IQTRDNUUWSTVCX-NQIIRXRSSA-N 529.527 2.062 5 40 KEBB COc1cc(NC(=O)COC(=O)c2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)c(C)cc1[N+](=O)[O-] 14077547 BEWGYXUVJGNDQZ-UHFFFAOYSA-N 518.431 2.483 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105497098 QULCZGUKVLEQAW-NLHNCRNBSA-N 553.549 2.452 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408725758 JPVADZMSGIFBHI-WYWXSHKMSA-N 523.523 2.444 5 40 KEBB CCOC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2 1917134 RUSAXVOCYZFISB-UHFFFAOYSA-N 515.500 2.490 5 40 KEBB O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)NCc1ccc2c(c1)OCO2 103113239 QVZUTHDQSUVSGC-UHFFFAOYSA-N 539.950 2.237 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 8400176 MXKCQDLPIZDSJM-SRKIZSPNSA-N 555.565 2.438 5 40 KEBB CCOC(=O)Nc1ccc2c(COC(=O)CNS(=O)(=O)c3ccc(NC)c([N+](=O)[O-])c3)cc(=O)oc2c1 103124069 LHEUIZQIVWTHGM-UHFFFAOYSA-N 534.503 2.333 5 40 KEBB Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 409132493 YFYDMVMKJKVIPJ-UHFFFAOYSA-N 529.604 2.423 5 40 KEBB CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)C1=O 98007380 HPSWGYQGFJUBNY-GJZUVCINSA-N 555.613 2.156 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21 103522462 UTOXIFKEGRUGKK-ZFTZODIFSA-N 532.340 2.401 5 40 KEBB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 107609374 DOFCJHXNEQSBGV-SFHVURJKSA-N 500.537 2.235 5 40 KEBB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224866298 HLRIAEDBCQVFOF-MRXNPFEDSA-N 524.571 2.452 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 103131499 IQTRDNUUWSTVCX-GHTZIAJQSA-N 529.527 2.062 5 40 KEBB O=C(c1ccco1)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)CC1 1547204212 SVACSTAYHMTCEZ-VQHXLWAFSA-N 543.580 2.499 5 40 KEBB biogenic CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)OC 409400367 PLAAWUAXCCBSQA-AUWJEWJLSA-N 503.420 2.018 5 40 KEBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14273712 KNFAHUYVKCYJQC-UHFFFAOYSA-N 500.537 2.177 5 40 KEBB Cn1c(N)c(C(=O)COC(=O)c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c(=O)n(C)c1=O 102221481 YUBUCMXWZLPAGC-UHFFFAOYSA-N 527.540 2.375 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 8399967 POEYCLHFRBEPTM-QTTRZTASSA-N 607.689 2.476 5 40 KEBB COCCN(C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 103089085 MLTSRJSNFLHNNF-UHFFFAOYSA-N 542.599 2.457 5 40 KEBB CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 85544472 KHWBGXHWQUFMJM-BIZIQFTJSA-N 666.732 2.152 5 40 KEBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCCC4=O)cc3)CC2)cc1[N+](=O)[O-] 13005886 ZYBJOMSUTKFIRL-UHFFFAOYSA-N 502.549 2.267 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224866337 HLRIAEDBCQVFOF-INIZCTEOSA-N 524.571 2.452 5 40 KEBB Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2nc(SCc3ccc([N+](=O)[O-])cc3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 5208275 XDTMNQZTDJQBAE-ZBPHCFQXSA-N 601.623 2.421 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1 8399993 BUVZEDMCHLBEAV-QXHVWWCLSA-N 547.637 2.458 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048887 PIOPFTJVICUZIK-OINPTKSXSA-N 679.752 2.409 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 4182085 IFTQXIHBKHSSAX-IYMWYRQMSA-N 525.539 2.429 5 40 KEBB CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1 230402116 CRPRZBKAGAVNCM-VAMGGRTRSA-N 542.505 2.097 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260774663 XZKQAXSCRYPYJZ-MRXNPFEDSA-N 524.571 2.450 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2139871 JOLUEACBWCKNDF-JCAJYURWSA-N 525.539 2.429 5 40 KEBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 409402565 WTGZEOLMQSUEOR-ODYDIQAQSA-N 503.420 2.318 5 40 KEBB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223401159 YKLBLSLIFGGLEN-FQEVSTJZSA-N 506.581 2.231 5 40 KEBB Cc1nnc(SC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 101751919 MZOCITWERHQFCM-UHFFFAOYSA-N 598.598 2.393 5 40 KEBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 102781640 AEPWCAQCZHVLSJ-AXCGGZJNSA-N 508.531 2.449 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225482934 KDYRQDLFMVLFHX-CQSZACIVSA-N 527.397 2.287 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222964504 YGZRVNIKIUXVPO-OAHLLOKOSA-N 510.544 2.062 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223663388 DYBYSKIXCHEPGZ-QGZVFWFLSA-N 506.581 2.231 5 40 KEBB Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Br)cc4)c(=N)n(CCN4CCOCC4)c3nc12 6188354 BEWJIOCJEHLIHF-UHFFFAOYSA-N 558.458 2.365 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048884 PIOPFTJVICUZIK-FWESEHMYSA-N 679.752 2.409 5 40 KEBB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 26781502 XWTZRHAEFQVXFF-OAQYLSRUSA-N 504.543 2.402 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 59222116 HZQILHNEJUZEQM-QTTRZTASSA-N 607.689 2.476 5 40 KEBB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 107573590 PLGYJBFFHZKDGS-KRWDZBQOSA-N 500.537 2.235 5 40 KEBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 408572515 JBSKOJKMCHVAFC-UHFFFAOYSA-N 572.600 2.353 5 40 KEBB O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 98008104 ABXNRZRXDLZVFR-UHFFFAOYSA-N 545.437 2.402 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCN(C)CC4)c(=O)n32)cc1OCC 408937578 GXDDEENTHHIXMN-IEMMCJMXSA-N 607.689 2.476 5 40 KEBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC4=NS(=O)(=O)c5ccccc54)cc3)CC2)cc1[N+](=O)[O-] 97982580 MJHNUFUJPVHWJG-UHFFFAOYSA-N 585.620 2.311 5 40 KEBB CC1=C(C(=O)OCCNC(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)C)=C(C)N1 103335484 FHDKEBFJYBJHBR-DEOSSOPVSA-N 537.573 2.303 5 40 KEBB O=[N+]([O-])c1ccc(OC[C@@H](O)CNCCCCCCNC[C@@H](O)COc2ccc([N+](=O)[O-])cc2)cc1 12374660 AEVFLAOTVOCDSK-SZPZYZBQSA-N 506.556 2.422 5 40 KEBB Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1[N+](=O)[O-] 107582591 GRJCYIDBDXFWPJ-UHFFFAOYSA-N 514.564 2.485 5 40 KEBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c([N+](=O)[O-])c1 408575390 UPRTWXBWLSEYQA-UHFFFAOYSA-N 572.600 2.353 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224582464 CJJNXZRXMJKZDP-UHFFFAOYSA-N 520.608 2.298 5 40 KEBB N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N1CCC[C@H]1C(=O)O 263584697 ZEWJTBVOMMZVAU-YDPTYEFTSA-N 831.888 2.017 5 40 KEBB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 44947499 XIYFWWJSBMICND-UHFFFAOYSA-N 514.582 2.003 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)C2=O)o1 409398311 CTCQWEVJQFDIDW-SXGWCWSVSA-N 593.343 2.067 5 40 KEBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 409336638 ULDYQPZFROIMFC-BWMZKYQQSA-N 509.265 2.013 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035739 KBYZURKHUZXWQX-GOWBIRFASA-N 597.602 2.363 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105496904 QUFVWWBQLBTFDY-VMOHIOPYSA-N 525.539 2.429 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 8399788 GFDRTJRQOWLBSL-ABBNRAPFSA-N 637.715 2.484 5 40 KEBB Cn1c(=O)c2c(SCC(=O)NCc3ccc(F)cc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758235 XUJVPBHJEZVJMU-UHFFFAOYSA-N 510.507 2.150 5 40 KEBB CCOC(=O)c1sc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C(=O)OCC)c1C 6163865 HPHLKBOITFWUFY-UHFFFAOYSA-N 547.498 2.096 5 40 KEBB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1[N+](=O)[O-] 15980047 QOFXYLFBLPUMCI-UHFFFAOYSA-N 502.255 2.465 5 40 KEBB O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc([N+](=O)[O-])c(C(=O)O)c2[N+](=O)[O-])c1[N+](=O)[O-] 43443360 KTOSNPAYUHDROQ-UHFFFAOYSA-N 512.212 2.199 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2SC1 101571599 VRVZBIPNUFPMAH-UTKZUKDTSA-N 551.917 2.336 5 40 KEBB CC[C@@H](C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223882925 UNKZOOGHEIPLSD-KSSFIOAISA-N 513.594 2.429 5 40 KEBB CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224335729 MIUBAOMSHGITPD-OAQYLSRUSA-N 584.673 2.128 5 40 KEBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3207915 GAUZZJRRBZGXOU-UHFFFAOYSA-N 538.585 2.157 5 40 KEBB NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018286 UBFDDOUHYRSPJJ-ZEQRLZLVSA-N 504.543 2.052 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105496908 QUFVWWBQLBTFDY-IYMWYRQMSA-N 525.539 2.429 5 40 KEBB COc1ccc(-c2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 11758148 RPNRQFWJLPMAII-UHFFFAOYSA-N 508.516 2.342 5 40 KEBB Cc1ccc2c(=O)c3cccc(CC(=O)Nc4nc(=O)n([C@@H]5O[C@H](C)[C@@H](O)[C@H]5O)cc4F)c3oc2c1C 100191668 HVDYRBSXMGCEHU-ZIAJRCSBSA-N 509.490 2.079 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035742 KBYZURKHUZXWQX-VCDQAHEJSA-N 597.602 2.363 5 40 KEBB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224538616 INLRAZURRCGREI-FQEVSTJZSA-N 536.607 2.322 5 40 KEBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 260890886 URQRJFGJEQXRFN-LJQANCHMSA-N 568.674 2.428 5 40 KEBB CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224335445 DCTHFIOQENFJTE-JOCHJYFZSA-N 554.647 2.119 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225485255 MLVMIZAVKIIUPZ-CQSZACIVSA-N 557.423 2.295 5 40 KEBB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)c([N+](=O)[O-])c1 409141912 KFCKRTWFIPRMKP-UHFFFAOYSA-N 501.481 2.301 5 40 KEBB Cc1c(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cccc1[N+](=O)[O-] 35105250 BZZSAJYKTYGUGO-UHFFFAOYSA-N 514.564 2.485 5 40 KEBB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 103010497 ACKCZQNJEXQCSF-JOCHJYFZSA-N 560.629 2.136 5 40 KEBB O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)nn2-c2ccc(I)cc2)c([N+](=O)[O-])c1 72132779 ALBRHONGKJDKGC-UHFFFAOYSA-O 675.375 2.125 5 40 KEBB in-vitro O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCN1CCOCC1 20411019 GKDAGOFUSGVTRO-OZXSUGGESA-N 503.559 2.483 5 40 KEBB biogenic CCC(=O)OC[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CC 105900963 SHKSLTFASOOBHE-CUVVAGTFSA-N 600.625 2.120 5 40 KEBB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 9933654 LJEKFULNSLKBMI-UHFFFAOYSA-N 511.535 2.139 5 40 KEBB CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](Cn5c4cccc5=O)[C@@H]23)CC1 1547138176 FMGDNNZIUNNASU-FQCWUYQVSA-N 521.574 2.222 5 40 KEBB O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@@H]32)C(=O)N1c1ccc(F)cc1 13628770 JBWXWSGRQSHLLH-NLFFAJNJSA-N 517.477 2.045 5 40 KEBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 224332806 YIPHUJLCKGKBKF-SFHVURJKSA-N 554.647 2.037 5 40 KEBB COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 20215610 XGJYJSGYOVCXKC-UHFFFAOYSA-N 514.539 2.377 5 40 KEBB Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 224408973 URQRJFGJEQXRFN-IBGZPJMESA-N 568.674 2.428 5 40 KEBB C[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224409054 ISLARMWCAHSEPN-SFHVURJKSA-N 554.647 2.119 5 40 KEBB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 32717017 ISXISAQNBNKWOX-UHFFFAOYSA-N 519.539 2.441 5 40 KEBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224437611 ZJPFRKCZLPIOBE-UHFFFAOYSA-N 604.663 2.006 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C 2060993470 GUQQBLRVXOUDTN-HQJLOWRHSA-O 631.897 2.196 5 40 KEBB Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2nc(SCc3ccc([N+](=O)[O-])cc3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1 5208276 XDTMNQZTDJQBAE-YNFBMLRVSA-N 601.623 2.421 5 40 KEBB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 102781642 AEPWCAQCZHVLSJ-HJFHUXPASA-N 508.531 2.449 5 40 KEBB CS(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1[N+](=O)[O-] 3309582 KGQWVABFXRGDNR-UHFFFAOYSA-N 510.546 2.213 5 40 KEBB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 105303280 SGXDAARUGDNCBN-UHFFFAOYSA-N 542.618 2.097 5 40 KEBB COc1ccc(CCN2C(=O)N=C(O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@@H]43)C2=O)cc1OC 16956666 PPILOSHPZOWMKC-GJZUVCINSA-N 523.546 2.436 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 224337021 NYKRGZBTYPOGQX-UHFFFAOYSA-N 584.673 2.129 5 40 KEBB O=S(=O)(c1cc(S(=O)(=O)N2CCCCC2)c2n[n+]3c4cc(S(=O)(=O)N5CCCCC5)cc(S(=O)(=O)N5CCCCC5)c4[nH]n3c2c1)N1CCCCC1 150432118 ADYAAZCULNBELT-UHFFFAOYSA-N 798.028 2.253 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1OCC 408935124 MPMHUGUTEBRZPP-PKZJLGKPSA-N 570.536 2.338 5 40 KEBB CC(C)(C)n1nnc(CCC(CCc2nnn(C(C)(C)C)n2)(CCc2nnn(C(C)(C)C)n2)[N+](=O)[O-])n1 17143598 BXSDAQNSTPFAOJ-UHFFFAOYSA-N 517.643 2.125 5 40 KEBB N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 2399481 ZMNLOTMGUFLDNM-UHFFFAOYSA-N 514.007 2.337 5 40 KEBB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCN1CCOCC1 25076831 GKDAGOFUSGVTRO-BVAGGSTKSA-N 503.559 2.483 5 40 KEBB biogenic CN(C)S(=O)(=O)c1ccc(OCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 224204533 KVRNUHPXFXLLIK-UHFFFAOYSA-N 562.626 2.236 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225690467 GPERVQKZTVWXEH-SFHVURJKSA-N 520.608 2.354 5 40 KEBB CC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43 25783856 HTHZAHLMNQGWTE-UHFFFAOYSA-N 500.484 2.249 5 40 KEBB in-vitro COc1ccc(Cl)cc1N(CC(=O)NCCN1CCOCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 408619083 LURIIFQYSKTSTC-UHFFFAOYSA-N 526.999 2.209 5 40 KEBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 33742402 CVEVXVWYHBBMKE-SFHVURJKSA-N 500.537 2.409 5 40 KEBB COC(=O)COc1c(I)cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc1OC 409330977 NUHUNNIZPUPCOQ-ONEGZZNKSA-N 503.205 2.131 5 40 KEBB CCOC(=O)[C@H](C)Oc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409400886 RMLPZCSJLVYJED-IYVNWDGISA-N 517.447 2.406 5 40 KEBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c2=O)=N1 409040237 HOXJRWPJRNBUDR-IVNHJSRESA-N 547.637 2.458 5 40 KEBB O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1 3044917 ZRBRXNPUOJYMSF-UHFFFAOYSA-N 512.456 2.478 5 40 KEBB O=C(c1ccco1)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](Cn5c4cccc5=O)[C@@H]23)CC1 1547138171 SVACSTAYHMTCEZ-YZJIFNOSSA-N 543.580 2.499 5 40 KEBB COc1cc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc(OC)c1OC 12071844 NKTKSKWYQBIFIF-UHFFFAOYSA-N 508.491 2.005 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260910421 XYHICVAMZIHCKU-MRXNPFEDSA-N 524.571 2.450 5 40 KEBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)cc1 408663678 BBSDOYVHSMNLFA-LBPRGKRZSA-N 505.281 2.033 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408942011 KXCKEJOROYDIFI-FSBBIFGZSA-N 570.536 2.338 5 40 KEBB CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 33742401 CVEVXVWYHBBMKE-GOSISDBHSA-N 500.537 2.409 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8400001 YLOULKYFKJWXEN-ABBNRAPFSA-N 607.689 2.476 5 40 KEBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccco2)cc1 408636566 AHWMGBSSVJBLDW-MRXNPFEDSA-N 521.438 2.326 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@H]21 16039356 BYMJNWYQNWZOLI-HLRQEUIKSA-N 504.455 2.126 5 40 KEBB CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1 20275233 NUZAJCSTWGKUCF-UHFFFAOYSA-N 504.384 2.272 5 40 KEBB CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C 71788493 XSIDFCCDJZVMCK-MQGJPIDWSA-N 534.658 2.083 5 40 KEBB COc1cc(S(=O)(=O)N2CCN(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)CC2)ccc1-n1cnnn1 100226161 KVAUYVUNNJPYRU-UHFFFAOYSA-N 528.576 2.214 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1OCC 408938815 SINZHTAFJPDTME-CASQEFTMSA-N 553.549 2.452 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1 408771897 LBKAGZWNDXXCCG-IISPMBILSA-N 528.474 2.459 5 40 KEBB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223401210 YKLBLSLIFGGLEN-HXUWFJFHSA-N 506.581 2.231 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)cc3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030077 CDSJSDFSRZNSQT-ROOYPZPVSA-N 613.601 2.068 5 40 KEBB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223444343 SKPHHGZGJMLQBY-FQEVSTJZSA-N 506.581 2.231 5 40 KEBB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225458427 ZVYFOZVKOOKOBC-AWEZNQCLSA-N 557.423 2.295 5 40 KEBB CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1 100410053 CRPRZBKAGAVNCM-XUVXKRRUSA-N 542.505 2.097 5 40 KEBB COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260713536 DKLGWBBKHKYQKG-QGZVFWFLSA-N 506.581 2.311 5 40 KEBB COc1ccc(Cl)cc1N(CC(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 409171873 CNOZIUOUCKAWBU-UHFFFAOYSA-N 524.983 2.484 5 40 KEBB COC(=O)c1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc(C(=O)OC)c1 22825468 JZOGYVJFEBOEPY-UHFFFAOYSA-N 502.505 2.131 5 40 KEBB COc1ccc(CCn2c(=N)c(C(=O)NC[C@H]3CCCO3)cc3c(=O)n4ccccc4nc32)cc1OC 101087386 VCUREEAPHUKHRP-GOSISDBHSA-N 503.559 2.297 5 40 KEBB CCC(=O)OC[C@@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CC 100027999 SHKSLTFASOOBHE-KYTVRQNUSA-N 600.625 2.120 5 40 KEBB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)ccc1Br 138709928 FAFHCHPXQFAOJF-CQSZACIVSA-N 519.308 2.341 5 40 KEBB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224117608 HFQCCSALYDQMBI-LJQANCHMSA-N 506.581 2.313 5 40 KEBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2=O)=N1 409050541 WUDRECDXMBZZQN-DDYRAIOVSA-N 510.484 2.320 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409036681 LIBJRPCSKYGTPV-AXADVEHHSA-N 642.599 2.271 5 40 KEBB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc([N+](=O)[O-])c1 20034730 ZNQZDPMGLBTGHZ-UHFFFAOYSA-N 505.534 2.195 5 40 KEBB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 408574593 SLBAOFZXWDHSQE-UHFFFAOYSA-N 542.618 2.097 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O 60028626 IVYFSTINLFOYTE-UHFFFAOYSA-N 535.560 2.204 5 40 KEBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)c1 260777164 YRUSTNVXRJRWCA-QGZVFWFLSA-N 536.607 2.320 5 40 KEBB O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 10042007 RVWMRDQASSAOKU-DEOSSOPVSA-N 511.512 2.157 5 40 KEBB COc1cc(NC(=O)COC(=O)/C=C/C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c(C)cc1[N+](=O)[O-] 97982283 JSJOXIWMDPIETM-AATRIKPKSA-N 560.472 2.357 5 40 KEBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O 409247598 INVKJEXGMHQYEB-VGOFMYFVSA-N 538.254 2.445 5 40 KEBB CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC 84559431 XYQVBELJIOSBRO-YTFSRNRJSA-N 652.698 2.250 5 40 KEBB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225396318 VHUFBCZDBBAQCC-AWEZNQCLSA-N 512.972 2.186 5 40 KEBB COc1ccc(Cl)cc1N(CC(=O)N1CCN(C=O)CC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 10284004 AIVIXADXTASTFG-UHFFFAOYSA-N 510.956 2.061 5 40 KEBB O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)OCC(=O)N1CCc2ccccc21 12546675 CHLPZQGTBAACHT-UHFFFAOYSA-N 514.516 2.211 5 40 KEBB CC[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224581234 FOXBWIAXDJXRHU-NRFANRHFSA-N 520.608 2.297 5 40 KEBB CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n21 408973483 SSVCILRIOHKJTR-YJADQXIJSA-N 569.592 2.446 5 40 KEBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 409336640 ULDYQPZFROIMFC-IONDEXAJSA-N 509.265 2.013 5 40 KEBB CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C 8685488 AXOYUZKHFGVBJR-QFIPXVFZSA-N 528.628 2.241 5 40 KEBB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 32717021 ALJCVEVATSEMQY-UHFFFAOYSA-N 519.539 2.441 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224995674 PBXYIRJCAFHGAS-KRWDZBQOSA-N 536.607 2.322 5 40 KEBB CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc([N+](=O)[O-])cc1 4556583 GPVLFJQPHXESFM-IBURTVSXSA-N 526.638 2.248 5 40 KEBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 38139361 UNHYIMPXTJUQOJ-UHFFFAOYSA-N 521.353 2.085 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@H]2SC1 101571604 VRVZBIPNUFPMAH-LAUBAEHRSA-N 551.917 2.336 5 40 KEBB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 409131217 NOUSITYHZMVTLH-UHFFFAOYSA-N 501.481 2.481 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc2c(c1)OCO2 11691254 INLMOWSVKAOTDA-QITHXXROSA-N 516.510 2.475 5 40 KEBB O=C(CN1CCOCC1)Nc1c(I)cc([N+](=O)[O-])cc1I 100241683 QKKYVQPDERALKP-UHFFFAOYSA-N 517.061 2.075 5 40 KEBB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 12568222 BBDPXJYLDJMIHE-UHFFFAOYSA-N 511.944 2.405 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)NCc1cccnc1)S(C)(=O)=O 408602155 CMELYCOZIKPJAG-UHFFFAOYSA-N 513.532 2.333 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])c(O)cc4O)c(=O)n32)cc1OCC 408936215 ORNWLROEAODHLU-YLQLIIAJSA-N 541.538 2.135 5 40 KEBB O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 9065158 MAPPWCHRTRULKW-UHFFFAOYSA-N 501.546 2.291 5 40 KEBB Cc1c(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c(=O)n(-c2ccccc2)n1C 1316353 SGXBFIQAHYKSKJ-UHFFFAOYSA-N 526.513 2.049 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035113 IVISCWHXEKYONG-OINPTKSXSA-N 679.752 2.409 5 40 KEBB Cn1c(O)c(C(c2cc([N+](=O)[O-])ccc2Cl)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409109213 ZSPVPTASMLRIJI-UHFFFAOYSA-N 511.969 2.373 5 40 KEBB CC(=O)S[C@@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1 100027842 JECWBBGYVBPHIH-DLBZAZTESA-N 532.597 2.395 5 40 KEBB in-vitro CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223574869 RNMHFPVEFIMCHT-KRWDZBQOSA-N 506.581 2.231 5 40 KEBB COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224444630 HYKHXGQOVPBXNI-UHFFFAOYSA-N 648.716 2.323 5 40 KEBB COc1cc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c(C)cc1[N+](=O)[O-] 103101621 NFMRCDOZAGADHP-UHFFFAOYSA-N 572.390 2.491 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 105497631 YPWSFZMOABRMTG-IYMWYRQMSA-N 555.565 2.438 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCN(C)CC4)c(=O)n32)cc1OCC 408937580 GXDDEENTHHIXMN-NLXUKWATSA-N 607.689 2.476 5 40 KEBB C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCCOC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 2061000452 RHNLTXLMNFXVIO-ZIAGYGMSSA-N 504.404 2.380 5 40 KEBB O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC(Br)([N+](=O)[O-])CO2 12376696 RSKLQZMUMPYPAX-UHFFFAOYSA-N 503.353 2.380 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225455409 YEGULVLQXYYBRN-CQSZACIVSA-N 527.397 2.287 5 40 KEBB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224117659 HFQCCSALYDQMBI-IBGZPJMESA-N 506.581 2.313 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 260947488 WBEYUOKXASCSBW-OAHLLOKOSA-N 513.594 2.431 5 40 KEBB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc([N+](=O)[O-])s2)CC1 33000560 XDIULPQFCNDLMR-UHFFFAOYSA-N 509.610 2.071 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CCN(C)CC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC 408956790 ZQGKBMKLEKAKBF-IEMMCJMXSA-N 607.689 2.476 5 40 KEBB O=c1nc2n(c(O)c1[C@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 9339757 STBYFQVWXWVWAD-CYBMUJFWSA-N 501.546 2.291 5 40 KEBB O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 35132211 JQVBLFGSMFZFIY-UHFFFAOYSA-N 526.550 2.139 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225396274 VHUFBCZDBBAQCC-CQSZACIVSA-N 512.972 2.186 5 40 KEBB COC(=O)COc1c(I)cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc1OC 409314068 JZDNHNVWZUCXGA-ONEGZZNKSA-N 503.205 2.131 5 40 KEBB NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)OCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)cc2)cc1 3262265 BRRAVJNMLKWXEI-KGVSQERTSA-N 578.556 2.377 5 40 KEBB O=C(NCCn1cnc2ccccc2c1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 1547138144 MEALSLXGEHPPCB-XIPHRZPNSA-N 552.591 2.447 5 40 KEBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)cc1[N+](=O)[O-] 102915224 GRGSXROBYRYSFH-UHFFFAOYSA-N 549.565 2.449 5 40 KEBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1nc2ccc(C)cc2s1)c1nc2ccc([N+](=O)[O-])cc2nc1O 103011516 ZPANCGBVKLBYRS-HNNXBMFYSA-N 509.456 2.195 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 408771099 DEKSCIJZZXZCIZ-DDYRAIOVSA-N 528.474 2.459 5 40 KEBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1OC 101345394 WBCOHCNJXLPTBI-UHFFFAOYSA-N 560.655 2.149 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260720295 GPERVQKZTVWXEH-GOSISDBHSA-N 520.608 2.354 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4Cl)o3)[C@@H]2SC1 101571611 VRVZBIPNUFPMAH-UWJYYQICSA-N 551.917 2.336 5 40 KEBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)cc21 408526974 CXSSPMIUKDPHEG-FXBPXSCXSA-N 511.472 2.189 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1 2797262 BUVZEDMCHLBEAV-PBMMVTTKSA-N 547.637 2.458 5 40 KEBB O=c1nc2n(c(O)c1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 100726817 STBYFQVWXWVWAD-ZDUSSCGKSA-N 501.546 2.291 5 40 KEBB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223086390 UCKGOTJYNMGJKV-IBGZPJMESA-N 506.581 2.231 5 40 KEBB COC(=O)COc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409398653 FODVPPAIACHYII-MLPAPPSSSA-N 538.263 2.382 5 40 KEBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] 9291761 XVJLDTUVQVMOEF-QYQHSDTDSA-N 505.487 2.430 5 40 KEBB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc(Cl)ccc1[N+](=O)[O-] 12542685 QXHQYULCFDVFKT-UHFFFAOYSA-N 511.940 2.384 5 40 KEBB COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@H](C)[C@@H]43)C2=O)cc(OC)c1 102776484 CVQFWTGDVCKCAV-XMSSHFFXSA-N 524.530 2.415 5 40 KEBB COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 100390918 BZCRHQIFXKJCBS-UHFFFAOYSA-N 574.524 2.442 5 40 KEBB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408672873 XSJNRNZJQARKBL-QGZVFWFLSA-N 526.502 2.227 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8400286 JOLUEACBWCKNDF-SRKIZSPNSA-N 525.539 2.429 5 40 KEBB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1 408543034 BZRIBWGZDOSGQM-UHFFFAOYSA-N 514.582 2.039 5 40 KEBB N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 101054672 TVVLVHALOISILB-UHFFFAOYSA-N 544.431 2.056 5 40 KEBB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222993046 KLNYSUXSLQMYCD-IBGZPJMESA-N 506.581 2.231 5 40 KEBB CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1 409093366 ZCJCQHRJOINYEO-JUTHHCEFSA-N 547.593 2.285 5 40 KEBB CCSc1nnc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)s1 103050941 YIECTRASXPRDHM-UHFFFAOYSA-N 542.665 2.434 5 40 KEBB CC[C@H](C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260945352 UNKZOOGHEIPLSD-RDTXWAMCSA-N 513.594 2.429 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408942014 KXCKEJOROYDIFI-QWTUVSAPSA-N 570.536 2.338 5 40 KEBB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 106709470 BJZFVJKCVOXMAE-UYRXBGFRSA-N 563.566 2.266 5 40 KEBB CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1 230402111 CRPRZBKAGAVNCM-AQNXPRMDSA-N 542.505 2.097 5 40 KEBB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222563808 JYTXIYGOJCCPIV-CQSZACIVSA-N 512.972 2.186 5 40 KEBB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 14359983 WNFAEDOVYONHBQ-UHFFFAOYSA-N 503.581 2.010 5 40 KEBB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224535237 JDYZIWRCPMPVOB-OAQYLSRUSA-N 506.581 2.313 5 40 KEBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)cc21 408528398 GAMDFXVVHITTGT-UWVJOHFNSA-N 525.499 2.231 5 40 KEBB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 103010494 ACKCZQNJEXQCSF-QFIPXVFZSA-N 560.629 2.136 5 40 KEBB Cc1cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])cc1C 12599543 WILHWWPFJWLUFJ-VMPITWQZSA-N 503.533 2.428 5 40 KEBB COc1ccc(NC(=O)C(=O)[C@H](CC2C(=O)NC(=S)NC2=O)C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 102977454 FOOGIACKRONMOH-QGZVFWFLSA-N 548.533 2.301 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225026479 UDJZJUMJVQPOTG-KRWDZBQOSA-N 536.607 2.322 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC(C)=O)cc1 101033466 BYMJNWYQNWZOLI-AGOPTVSRSA-N 504.455 2.126 5 40 KEBB CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1 230402119 CRPRZBKAGAVNCM-ZCNNSNEGSA-N 542.505 2.097 5 40 KEBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C[C@H]3CCCO3)c2=N)cc1OC 12662550 DKONDWKMQBULON-GOSISDBHSA-N 503.559 2.297 5 40 KEBB biogenic O=C(c1ccco1)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)CC1 604404836 SVACSTAYHMTCEZ-ZGHAIXGJSA-N 543.580 2.499 5 40 KEBB biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 14086209 YJSMHRYHPSDHFE-QFIPXVFZSA-N 503.537 2.031 5 40 KEBB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1 103124075 UPUZMVYDGHLQAG-UHFFFAOYSA-N 540.576 2.212 5 40 KEBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)cc21 408535162 UXXXVQWNRWFXQU-BKUYFWCQSA-N 536.570 2.170 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408718877 RSODUPPQQRFWQL-YVLHRROSSA-N 553.549 2.452 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409041597 ASOLAGQVIVPRFD-LRUGRNCASA-N 666.709 2.494 5 40 KEBB CC(=O)OC[C@@H]1O[C@@H](Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5187616 XGUXPUWXFPTBLI-DUSBTPNUSA-N 564.456 2.118 5 40 KEBB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-] 12659955 ACGWWKSYAVMUQN-UHFFFAOYSA-N 511.940 2.384 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@@H]2SC1 101571496 ZBVIGLPAZBVARE-UWJYYQICSA-N 551.917 2.336 5 40 KEBB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc(C(=O)N(C)C)c1C 103128491 NLBDJWXFMBIEGK-UHFFFAOYSA-N 541.560 2.042 5 40 KEBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)S(C)(=O)=O 224337095 BWRVPLNFXCNECG-UHFFFAOYSA-N 568.674 2.429 5 40 KEBB CCC(=O)OC[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CC 100027995 SHKSLTFASOOBHE-GOHWNWGWSA-N 600.625 2.120 5 40 KEBB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 12569837 MCIXFBWBYCCDOL-UHFFFAOYSA-N 504.546 2.016 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]21C 2060993471 GUQQBLRVXOUDTN-JOAZJLEGSA-O 631.897 2.196 5 40 KEBB C[C@@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 76945145 GUQQBLRVXOUDTN-ULRLIYRHSA-O 631.897 2.196 5 40 KEBB in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 59222082 XXEASHXBYSMOAU-BYHQVZLYSA-N 570.536 2.338 5 40 KEBB COc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)C)cc1 260751365 QIQMKIPWJUZJOJ-QGZVFWFLSA-N 506.581 2.311 5 40 KEBB CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cccc([N+](=O)[O-])c1 44900479 YALIPFVCVHNWGS-UHFFFAOYSA-N 505.534 2.195 5 40 KEBB CCS[C@@H](OC(C)=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823556 QAAXVOMYPNYXKH-QWQGWLCTSA-N 617.586 2.284 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 105497451 KGFYAUOWICHGHR-VMOHIOPYSA-N 525.539 2.429 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223574807 RNMHFPVEFIMCHT-QGZVFWFLSA-N 506.581 2.231 5 40 KEBB Cc1c(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] 224407315 ZZWKOFKUXHWRBG-UHFFFAOYSA-N 554.647 2.039 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224660423 XYHICVAMZIHCKU-INIZCTEOSA-N 524.571 2.450 5 40 KEBB O=C(c1ccc(-n2cnc3ccccc3c2=O)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 14084420 DXTWVDZXAYRVOZ-UHFFFAOYSA-N 519.539 2.441 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409041592 ASOLAGQVIVPRFD-FQWZWQHVSA-N 666.709 2.494 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl 3366544 GCSUBIXLBQPYLR-YVARQFDVSA-N 512.928 2.316 5 40 KEBB CCC(=O)OC[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CC 100027992 SHKSLTFASOOBHE-XMERXJNXSA-N 600.625 2.120 5 40 KEBB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 105777392 KAPCPAWJXUZZDM-UHFFFAOYSA-N 620.662 2.467 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 59418580 MOBILOHVDSXEIJ-BYHQVZLYSA-N 509.496 2.141 5 40 KEBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c2=O)=N1 409038089 OLTRLSFEYHTYCC-OXRZLYTFSA-N 510.484 2.320 5 40 KEBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c2=O)=N1 409050205 SNLZUGSLDAQUCL-IVNHJSRESA-N 547.637 2.458 5 40 KEBB Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2nc(SCc3ccc([N+](=O)[O-])cc3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 5208272 XDTMNQZTDJQBAE-VGYLUTEMSA-N 601.623 2.421 5 40 KEBB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 102900944 YCWGWZOMJKPUEC-UHFFFAOYSA-N 518.529 2.104 5 40 KEBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Br)cc1 408659928 TYSFXAKDDUIYOT-CYBMUJFWSA-N 505.281 2.033 5 40 KEBB Cc1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)cc1 12546676 PKDZMHUMGBYGHR-UHFFFAOYSA-N 516.532 2.246 5 40 KEBB COC(=O)c1c(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CC[C@@H](C)C2 1917137 JAHYDZFDWAPUFL-LLVKDONJSA-N 515.500 2.346 5 40 KEBB CCS[C@H](OC(C)=O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823552 QAAXVOMYPNYXKH-VDLPQLTJSA-N 617.586 2.284 5 40 KEBB O=c1c2ccc3c(=O)n(Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c(=O)c4ccc(c(=O)n1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c2c34 164725191 ZRZHEJUUESUZNF-UHFFFAOYSA-N 628.426 2.449 5 40 KEBB O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 103138799 LJAQZYADZNYOEB-UHFFFAOYSA-N 564.960 2.201 5 40 KEBB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224535287 JDYZIWRCPMPVOB-NRFANRHFSA-N 506.581 2.313 5 40 KEBB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 28615110 WCXHPJRNOSBUDI-HXUWFJFHSA-N 504.543 2.402 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(OC)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408934018 KSIRNPRIETUYDO-ZXJHQIPZSA-N 555.565 2.438 5 40 KEBB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223663449 DYBYSKIXCHEPGZ-KRWDZBQOSA-N 506.581 2.231 5 40 KEBB O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 13763527 CQNYNTMPIVJGLA-UHFFFAOYSA-N 501.546 2.291 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031520 GZQLMPMNQDRJBJ-ZSOQTWPFSA-N 642.599 2.271 5 40 KEBB C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 85544488 XOQTWYDDUUZVEY-SUFMYBPMSA-N 700.749 2.349 5 40 KEBB in-vitro CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C(C)C)C(C)C 8687895 YQQXREFKAFIMIN-HXUWFJFHSA-N 560.695 2.338 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 9303044 WUVREEYJIDQABI-CPJSRVTESA-N 507.503 2.063 5 40 KEBB O=C(NCCn1cnc2ccccc2c1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 604404930 MEALSLXGEHPPCB-PBQBDNBPSA-N 552.591 2.447 5 40 KEBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408718876 RSODUPPQQRFWQL-WNOXZJQASA-N 553.549 2.452 5 40 KEBB CCC(=O)OC[C@H](OC(=O)CC)[C@@H](OC(=O)CC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CC 105900958 SHKSLTFASOOBHE-DYLHXGEVSA-N 600.625 2.120 5 40 KEBB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222993111 KLNYSUXSLQMYCD-LJQANCHMSA-N 506.581 2.231 5 40 KEBB C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCCOC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 2061000450 RHNLTXLMNFXVIO-KBPBESRZSA-N 504.404 2.380 5 40 KEBB O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccc(-c2noc(Cn3cc(I)cn3)n2)cc1 98008893 KNUBNAQJHJWJAB-UHFFFAOYSA-N 520.247 2.329 5 40 KEBB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224577170 UPYSNPJDRITQRH-HXUWFJFHSA-N 536.607 2.322 5 40 KEBB CCOC(=O)COc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409399759 LNDLRTKRTQUFJS-AUWJEWJLSA-N 503.420 2.018 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409178719 HUABCOPQCHRMJV-HDWLGTTHSA-N 537.550 2.478 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 3666308 UJZPOFAPDJBVQD-JCAJYURWSA-N 525.539 2.429 5 40 KEBB COc1ccccc1NC(=O)CSc1nc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C 9411421 ATQKEHDSNQRWQW-UHFFFAOYSA-N 508.516 2.342 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 59418585 MOBILOHVDSXEIJ-LYFUXTGPSA-N 509.496 2.141 5 40 KEBB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 107914746 FBEPGFWMZZWANB-SFHVURJKSA-N 500.537 2.235 5 40 KEBB O=c1nc2n(c(O)c1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 9046676 FQKBOWGXTFRKAU-CYBMUJFWSA-N 501.546 2.291 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cccc(OC)c1 100747287 DHWSMZYRWRUBTJ-OGRZUZBBSA-N 577.663 2.467 5 40 KEBB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225485291 MLVMIZAVKIIUPZ-AWEZNQCLSA-N 557.423 2.295 5 40 KEBB O=C(NCCn1cnc2ccccc2c1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 618250531 MEALSLXGEHPPCB-OCFHQSIDSA-N 552.591 2.447 5 40 KEBB O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCc1cc(=O)n2cc(Br)ccc2n1 3313488 XOFWRAWIUSDDIE-UHFFFAOYSA-N 501.249 2.095 5 40 KEBB CCCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 97956589 NWQUHMBQFHWOCB-YIXXDRMTSA-N 535.557 2.435 5 40 KEBB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222964561 YGZRVNIKIUXVPO-HNNXBMFYSA-N 510.544 2.062 5 40 KEBB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 38152361 OSAPKZVGQKTEQE-UHFFFAOYSA-N 534.591 2.492 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 105497628 YPWSFZMOABRMTG-VMOHIOPYSA-N 555.565 2.438 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1cccc(OC)c1OC 11691105 PIBYNLGNJDPGAW-NFFVHWSESA-N 506.515 2.231 5 40 KEBB O=S(=O)(O)c1cc2ccc1C=Cc1ccc(cc1S(=O)(=O)O)[N+]#[N+]c1ccc(c(S(=O)(=O)O)c1)C=Cc1ccc(cc1S(=O)(=O)O)N=N2 150346435 WDLGRYRVUWOVOA-UHFFFAOYSA-N 732.752 6.369 5 40 KEBB CC[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224748108 MLEABPQOHOTWTH-NRFANRHFSA-N 520.608 2.297 5 40 KEBB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)ccc1Br 408661158 OHKXHFKPIKYJMI-ZDUSSCGKSA-N 519.308 2.341 5 40 KEBB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)ccc1C 103061426 HOFGCIAAIRZCLQ-UHFFFAOYSA-N 563.618 2.404 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 105497902 BYVUCSYLKFXISQ-AFHVAHMMSA-N 525.539 2.429 5 40 KEBB Cc1ccc(NC(=O)COC(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCCCCC1 8692336 GAGHEUKNXRQNDJ-UHFFFAOYSA-N 532.575 2.380 5 40 KEBB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 105355987 WRUNPMLIAULNEJ-UHFFFAOYSA-N 529.575 2.181 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c3)C2=O)o1 409399146 IAHOGPUEPQLBGZ-ODYDIQAQSA-N 503.420 2.016 5 40 KEBB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223039955 AQVZIELSRAADQJ-LJQANCHMSA-N 506.581 2.231 5 40 KEBB COc1ccc(CCN2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@H]43)C2=O)cc1OC 36329566 PPILOSHPZOWMKC-BKMJKUGQSA-N 523.546 2.436 5 40 KEBB Cc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1 2449240 HRWCGVRPGQIBRA-UHFFFAOYSA-N 500.603 2.398 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 2139787 ITXOPSHTGORTLC-XQJRBFNUSA-N 525.539 2.429 5 40 KEBB O=C(O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)O)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 101673948 FKZHNCWRECMUAD-UHFFFAOYSA-N 580.342 2.184 5 40 KEBB COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC(=O)NCCN4CCOCC4)cc3c3ccnc2c31 8792112 BLBFTFVDFZRYJO-UHFFFAOYSA-N 516.554 2.436 5 40 KEBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(F)cc1 408771899 LBKAGZWNDXXCCG-VZZQTLFRSA-N 528.474 2.459 5 40 KEBB COC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 103899778 RPCRIFQXQSZBJB-UHFFFAOYSA-N 608.396 2.360 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8400285 JOLUEACBWCKNDF-PRWBYUBPSA-N 525.539 2.429 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 4182084 IFTQXIHBKHSSAX-VMOHIOPYSA-N 525.539 2.429 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)Cc1ccc(OC)c(OC)c1 31937041 FSXCOTSPZOEGFY-GNVQSUKOSA-N 520.542 2.160 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409044170 OECSOORHJYKORV-VCDQAHEJSA-N 627.628 2.371 5 40 KEBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Br)cc1 408659929 TYSFXAKDDUIYOT-ZDUSSCGKSA-N 505.281 2.033 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 408777666 FMTPVEYDGUIKAP-KAKTVLCNSA-N 516.513 2.382 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 100067632 UJZPOFAPDJBVQD-PRWBYUBPSA-N 525.539 2.429 5 40 KEBB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)n1 139693143 SQCKWPFDEISUSW-UHFFFAOYSA-N 534.576 2.207 5 40 KEBB COC(=O)CSc1nnc(NC(=O)CCCN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 222697522 BMVAVTDHLHQVLG-UHFFFAOYSA-N 503.584 2.205 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 105497688 SNCADUFVSNOITH-VMOHIOPYSA-N 525.539 2.429 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]21 2356969 UTOXIFKEGRUGKK-TWFFJXMTSA-N 532.340 2.401 5 40 KEBB Cn1c(O)c(C(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409106450 NIKGTSFURVPTST-UHFFFAOYSA-N 511.969 2.373 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105497196 LICDIDXYHMSLIJ-IYMWYRQMSA-N 525.539 2.429 5 40 KEBB C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N([C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)N1C(=O)CCC1=O 2121374067 YEAFDNBNPMNTPH-SUFMYBPMSA-N 697.749 2.103 5 40 KEBB O=C(C[S@@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 6144492 MISBPIXSCSWYHI-YTTGMZPUSA-N 505.496 2.345 5 40 KEBB O=C(C[S@](=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 6144494 MISBPIXSCSWYHI-JGCGQSQUSA-N 505.496 2.345 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21 103522457 UTOXIFKEGRUGKK-OMKFPNQOSA-N 532.340 2.401 5 40 KEBB COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@@H](C)O[C@@H](C)[C@H]43)C2=O)cc(OC)c1 9446208 CVQFWTGDVCKCAV-WQVYOUOASA-N 524.530 2.415 5 40 KEBB CC(C)(C)N1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 97956594 ONHOYVHVMSXBKI-AMGIVPHBSA-N 535.557 2.434 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409046579 KRHJKPBQDMVDIK-BBZDMTTGSA-N 625.612 2.386 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 105501187 RGSDIAMCCMWMOA-YVLHRROSSA-N 553.549 2.452 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224992999 YZFMRIOMDFFBOZ-KRWDZBQOSA-N 506.581 2.313 5 40 KEBB O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@H]32)C(=O)N1c1ccc(F)cc1 9344308 JBWXWSGRQSHLLH-NBGIEHNGSA-N 517.477 2.045 5 40 KEBB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 14092988 YLOVPOHZCPREQN-QFIPXVFZSA-N 503.537 2.029 5 40 KEBB CCOC(=O)CC[C@@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC 84559433 XYQVBELJIOSBRO-DNVJHFABSA-N 652.698 2.250 5 40 KEBB CC(C)N1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O 20547739 BYDLIMPCSBQXDK-ATIYNZHBSA-N 521.530 2.044 5 40 KEBB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 138978328 FYILTGBMCXJWID-GOSISDBHSA-N 526.502 2.227 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O 140078275 BQQOHSDNHLFEBK-UHFFFAOYSA-N 535.560 2.204 5 40 KEBB Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2nc(SCc3ccc([N+](=O)[O-])cc3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1 5208273 XDTMNQZTDJQBAE-OSGXGRJZSA-N 601.623 2.421 5 40 KEBB COCCn1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 20082570 VYEADJZLCPYJDB-HSZRJFAPSA-N 504.551 2.289 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 100067635 UJZPOFAPDJBVQD-SRKIZSPNSA-N 525.539 2.429 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CC)c4ccccc43)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 1809600 KMMYFHMVROUORD-MRJHHRETSA-N 518.551 2.443 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 16682332 LINOLDWXFIVCFM-CFINBHSISA-N 501.542 2.482 5 40 KEBB CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 70686919 HZYSZWJYEHVREB-ZANOAUCBSA-N 542.493 2.408 5 40 KEBB biogenic COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 108995911 SRIGUYCZKRBVOE-UHFFFAOYSA-N 515.592 2.286 5 40 KEBB CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224335529 HDFJGDYLXKRUIR-QFIPXVFZSA-N 568.674 2.428 5 40 KEBB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 100628645 QTRHABSRRKSZNA-UHFFFAOYSA-N 555.641 2.261 5 40 KEBB Cn1c(=O)c(C(=O)COC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(N)n(Cc2ccccc2)c1=O 12568380 QFXDSCPYZGSFEC-UHFFFAOYSA-N 504.455 2.385 5 40 KEBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)c1 138526039 VRLDUFVJDAVQBR-CYBMUJFWSA-N 535.307 2.041 5 40 KEBB C[C@@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 76945139 GUQQBLRVXOUDTN-PSWHJJMSSA-O 631.897 2.196 5 40 KEBB in-vitro CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 409336642 ULDYQPZFROIMFC-ITKAJJHTSA-N 509.265 2.013 5 40 KEBB COc1cc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)c([N+](=O)[O-])cc1OC 8790495 CIJYMNUEKGIEBZ-UHFFFAOYSA-N 508.534 2.495 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260757754 RVGIXBZSUXTLAR-QGZVFWFLSA-N 506.581 2.311 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8400003 YLOULKYFKJWXEN-CSJROMOCSA-N 607.689 2.476 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8399994 QRCBRZXJRCTDFC-OGRZUZBBSA-N 577.663 2.467 5 40 KEBB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1 28615111 WCXHPJRNOSBUDI-FQEVSTJZSA-N 504.543 2.402 5 40 KEBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)cc21 408528868 HIGVZWAIHZGOTL-MTJSOVHGSA-N 552.569 2.297 5 40 KEBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2nc3c(C)cc(C)cc3s2)cc1[N+](=O)[O-] 12681962 VBCYADPCXFKPPC-UHFFFAOYSA-N 507.550 2.323 5 40 KEBB Nc1ccccc1C(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 71788489 PYDKOXBAMHOEAF-SDHOMARFSA-N 579.658 2.025 5 40 KEBB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225379782 WEWBLRWAISHCLG-GFCCVEGCSA-N 503.584 2.203 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=CC=NN1[C@@H]2C(=O)c1ccc(OC(C)=O)cc1 103989016 BYMJNWYQNWZOLI-GFRNBQLOSA-N 504.455 2.126 5 40 KEBB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 107573584 PLGYJBFFHZKDGS-QGZVFWFLSA-N 500.537 2.235 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1cc(OC)cc(OC)c1 11691104 DPCIBVWECIWUQG-NFFVHWSESA-N 506.515 2.231 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 59418613 PUBUBFMNHKFIDX-YOGOOIESSA-N 509.496 2.141 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225584729 XZKQAXSCRYPYJZ-INIZCTEOSA-N 524.571 2.450 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1OCC 408945267 NRPOTTTULYOHJV-UHSICZIDSA-N 525.539 2.429 5 40 KEBB CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n21 408970612 JGMSTXIJTXEHSA-RQLGBQGVSA-N 599.618 2.455 5 40 KEBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@H]12 409336643 ULDYQPZFROIMFC-QPAVJXABSA-N 509.265 2.013 5 40 KEBB O=[N+]([O-])c1ccc(OC[C@H](O)CNCCCCCCNC[C@@H](O)COc2ccc([N+](=O)[O-])cc2)cc1 12374659 AEVFLAOTVOCDSK-FGZHOGPDSA-N 506.556 2.422 5 40 KEBB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 14086211 YJSMHRYHPSDHFE-JOCHJYFZSA-N 503.537 2.031 5 40 KEBB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223618752 QHULPGVSGWDVBV-KRWDZBQOSA-N 506.581 2.231 5 40 KEBB CO[C@H]1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 4995329 CWNJDMWXIIQKRV-URFJDIBFSA-N 517.447 2.104 5 40 KEBB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 9934665 LNKGGCHHFNEMEP-UHFFFAOYSA-N 512.592 2.227 5 40 KEBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105742979 AXLUHXGKPUSNAU-UHFFFAOYSA-N 585.643 2.013 5 40 KEBB CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O 409182097 IURJDVKGIZZJEK-DEOSSOPVSA-N 681.588 2.368 5 40 KEBB C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018306 GYIYVRCURJSFKE-YDZBWFOPSA-N 732.791 2.239 5 40 KEBB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225058204 NYCIOECCAXHLSQ-SFHVURJKSA-N 520.608 2.355 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)cc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409030078 CDSJSDFSRZNSQT-WNSYTLDPSA-N 613.601 2.068 5 40 KEBB COc1cc([N+](=O)[O-])cc2cc(C(=O)OCCN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(=O)oc12 101280504 OHJFRYQBOZVDSH-UHFFFAOYSA-N 531.543 2.182 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl 3366541 GCSUBIXLBQPYLR-YVZNUBBCSA-N 512.928 2.316 5 40 KEBB CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1 12522263 SSYWGHLHSZZESE-BJMVGYQFSA-N 529.619 2.410 5 40 KEBB CC(=O)OC[C@H]1O[C@@H](Oc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5187612 XGUXPUWXFPTBLI-FFYZIMEISA-N 564.456 2.118 5 40 KEBB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223796308 AQYKYOVYLSWXHX-HNNXBMFYSA-N 510.544 2.062 5 40 KEBB CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1ccccc1Cl)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409181154 XYLLNTCSRPOBDD-INIZCTEOSA-N 508.892 2.074 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 8400236 ITXOPSHTGORTLC-ZNQKWNQWSA-N 525.539 2.429 5 40 KEBB CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)NCc1ccccc1 12624341 WIQFQKRUAGYJCJ-FQEVSTJZSA-N 508.622 2.466 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 76945143 GUQQBLRVXOUDTN-FLIKGNJXSA-O 631.897 2.196 5 40 KEBB in-vitro CC[C@@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224335678 MIUBAOMSHGITPD-NRFANRHFSA-N 584.673 2.128 5 40 KEBB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408663561 YQVLLPDMKIFULV-KRWDZBQOSA-N 526.502 2.083 5 40 KEBB CCc1cccc2c(C(=O)COC(=O)[C@@H]3C[C@@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])c[nH]c12 14358478 RUXBXUYRCSRVHF-BEFAXECRSA-N 501.517 2.189 5 40 KEBB COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)[C@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 17211232 DLFSBODNONZSHV-QFYYESIMSA-N 510.290 2.456 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)c1ccc(OC(C)=O)cc1 253486986 BYMJNWYQNWZOLI-KDXIVRHGSA-N 504.455 2.126 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c3)C2=O)o1 409399413 IOHXROIESCZMOW-XGICHPGQSA-N 524.236 2.293 5 40 KEBB CO[C@H]1O[C@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 4995334 CWNJDMWXIIQKRV-AWWSKVOZSA-N 517.447 2.104 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(N5CCN(C)CC5)ccc4[N+](=O)[O-])c(=O)n32)cc1OCC 408956794 ZQGKBMKLEKAKBF-NLXUKWATSA-N 607.689 2.476 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 59418612 PUBUBFMNHKFIDX-WQLLJXGDSA-N 509.496 2.141 5 40 KEBB CCOC(=O)N1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 103740715 JUFUWYQYVIYNFH-UHFFFAOYSA-N 536.563 2.108 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 223884577 WBEYUOKXASCSBW-HNNXBMFYSA-N 513.594 2.431 5 40 KEBB COC(=O)c1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 8833034 PXKGIDCQJNCRRP-UHFFFAOYSA-N 502.505 2.131 5 40 KEBB C[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224409109 ISLARMWCAHSEPN-GOSISDBHSA-N 554.647 2.119 5 40 KEBB CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O 409180577 XEUJRWSDKHDYCC-DEOSSOPVSA-N 681.588 2.368 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1 8399988 BUVZEDMCHLBEAV-LBKCIFGTSA-N 547.637 2.458 5 40 KEBB COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1OC 108269492 LRUVLASLFXDFKR-UHFFFAOYSA-N 515.592 2.286 5 40 KEBB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n21 408970611 JGMSTXIJTXEHSA-FJWZAKCXSA-N 599.618 2.455 5 40 KEBB Cn1nnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1[N+](=O)[O-] 12531656 GEFLKBJJEIPHAO-UHFFFAOYSA-N 513.521 2.113 5 40 KEBB O=C1c2cc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCN(C(=O)c3ccco3)CC1)cc2[N+](=O)[O-] 195801008 LOPMQQJENQSPNR-UHFFFAOYSA-N 754.712 2.194 5 40 KEBB O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 9720911 YOPGBZULEMWQQG-UHFFFAOYSA-N 526.550 2.139 5 40 KEBB C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 16044259 XJNXJVGDFNVNJH-CQSZACIVSA-N 510.956 2.353 5 40 KEBB N=C(NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)Nc1ccc(S(N)(=O)=O)cc1 12524359 YDPHZRWCVWINCP-ZHZULCJRSA-N 508.516 2.176 5 40 KEBB Cc1c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)cccc1[N+](=O)[O-] 13148729 NAEMOPCWHVYQRT-IVZQSRNASA-N 501.517 2.266 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@H]2C1 16956740 YYTLXAPXOGQRFR-RLWLMLJZSA-N 521.530 2.106 5 40 KEBB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1 224336942 YDRWIKGDIJLDLP-UHFFFAOYSA-N 554.647 2.121 5 40 KEBB CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)c2ccccc23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 70691733 HZYSZWJYEHVREB-SRFJDDQZSA-N 542.493 2.408 5 40 KEBB biogenic CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O 409182099 IURJDVKGIZZJEK-XMMPIXPASA-N 681.588 2.368 5 40 KEBB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 103128495 FVXJEGICNOOWAM-UHFFFAOYSA-N 551.574 2.428 5 40 KEBB O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13134741 PLFGBZPNJXJXGO-UHFFFAOYSA-N 500.986 2.293 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(=O)O)C2=O)o1 409399522 JNZNIRQOTSWFKV-XGICHPGQSA-N 524.236 2.293 5 40 KEBB CCS[C@@H](OC(C)=O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823553 QAAXVOMYPNYXKH-ZSXJVMONSA-N 617.586 2.284 5 40 KEBB COCCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13038524 FEFQGYLBWKSWKP-UHFFFAOYSA-N 508.285 2.381 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)C2=O)o1 409402025 UYCAZMNQUBIRSA-SXGWCWSVSA-N 593.343 2.067 5 40 KEBB Cc1cc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])cc1C 12633460 MLLLRLGYUZDRBE-QFIPXVFZSA-N 521.548 2.468 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C 11691102 MWTBEYRCEPTEJN-QYQHSDTDSA-N 505.487 2.430 5 40 KEBB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 409013008 JTCIVDHPTMQSEP-XOYGFPHKSA-N 569.592 2.446 5 40 KEBB COC(=O)COc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1[N+](=O)[O-] 409402587 XBAMUZMQACCTGL-MLPAPPSSSA-N 538.263 2.382 5 40 KEBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 103583488 KFDCBDADUBLWGU-UHFFFAOYSA-N 560.610 2.450 5 40 KEBB Cc1ccc(C(=O)OCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1[N+](=O)[O-] 24770103 WRXVAXPQBSRSCF-UHFFFAOYSA-N 509.519 2.230 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 408723042 LXXUABHNVBQARX-MEPVUFHQSA-N 537.506 2.164 5 40 KEBB O=C([C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O)N1CCN(c2nccs2)CC1 17206930 OHAIZWJPXVRXPR-IBGZPJMESA-N 507.528 2.313 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)C2=O)o1 409399742 LHAXXKGINFTMJY-CHHVJCJISA-N 517.447 2.406 5 40 KEBB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224573855 NQQYZVDIBONOSM-OAQYLSRUSA-N 506.581 2.313 5 40 KEBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cccc([N+](=O)[O-])c1 33538430 LTWKECVYSUWIQR-UHFFFAOYSA-N 500.537 2.177 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 105497900 BYVUCSYLKFXISQ-ZRELAVNMSA-N 525.539 2.429 5 40 KEBB NC(=O)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br 102778645 IFQIIABVTAWQNV-HNNXBMFYSA-N 527.715 2.166 5 40 KEBB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 105356092 WNKNNAGBIVAZRQ-UHFFFAOYSA-N 529.575 2.181 5 40 KEBB COc1cc(/C=C\C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc(OC)c1OC 101008101 QGJSEAMGNRBQGZ-FPLPWBNLSA-N 534.529 2.405 5 40 KEBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Br)cc2)C1)Nc1cccc([N+](=O)[O-])c1 408651019 CRZFGVROZGYOJS-CYBMUJFWSA-N 505.281 2.033 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C 2060993472 GUQQBLRVXOUDTN-LBMWZFQKSA-O 631.897 2.196 5 40 KEBB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224573903 NQQYZVDIBONOSM-NRFANRHFSA-N 506.581 2.313 5 40 KEBB NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018288 UBFDDOUHYRSPJJ-BJKOFHAPSA-N 504.543 2.052 5 40 KEBB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224035200 VAXJUSNYLVZADP-KRWDZBQOSA-N 506.581 2.231 5 40 KEBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Br)cc1 408663676 BBSDOYVHSMNLFA-GFCCVEGCSA-N 505.281 2.033 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc2ccccc2c1 103131496 IQTRDNUUWSTVCX-RXVVDRJESA-N 529.527 2.062 5 40 KEBB O=C(Nc1ccccc1)c1nn(-c2cc(S(=O)(=O)O)c([N+](=O)[O-])cc2Cl)[n+](-c2cc(S(=O)(=O)O)c([N+](=O)[O-])cc2Cl)n1 82174897 YHFMVLRGDOAYII-UHFFFAOYSA-O 661.394 2.413 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 105497454 KGFYAUOWICHGHR-IYMWYRQMSA-N 525.539 2.429 5 40 KEBB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 140354898 GTOLOBXXPFEWBQ-UHFFFAOYSA-N 526.593 2.101 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 16682333 LINOLDWXFIVCFM-FJJYYWMZSA-N 501.542 2.482 5 40 KEBB COCCn1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 20082121 MZVXMECHOKUZNR-QHCPKHFHSA-N 504.551 2.289 5 40 KEBB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c2=O)=N1 409093367 ZCJCQHRJOINYEO-VVOOWDFBSA-N 547.593 2.285 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3N=CC=C[C@@H]3[C@@H]2C1=O 253486987 BYMJNWYQNWZOLI-MNAPGUCWSA-N 504.455 2.126 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cccc(OC)c1 100747291 DHWSMZYRWRUBTJ-ASSGYOTOSA-N 577.663 2.467 5 40 KEBB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 26781504 XWTZRHAEFQVXFF-NRFANRHFSA-N 504.543 2.402 5 40 KEBB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 138998270 BSKVOGJNUKDEOZ-AWEZNQCLSA-N 519.308 2.341 5 40 KEBB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223993416 AXFBZNRXLFXRJB-KRWDZBQOSA-N 506.581 2.231 5 40 KEBB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 14276867 ULADLDULKNAZMG-UHFFFAOYSA-N 512.592 2.227 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21 229636319 UTOXIFKEGRUGKK-PIJCVIKBSA-N 532.340 2.401 5 40 KEBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1OCC 408935128 MPMHUGUTEBRZPP-UYNZCYITSA-N 570.536 2.338 5 40 KEBB COCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCc2ccc(OC)c(OC)c2)c1=N 101072785 GYTSIAAIYAPYKE-UHFFFAOYSA-N 505.575 2.463 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccs1 408788694 GBGRJWBPUOPUKP-XYMPBJBSSA-N 516.513 2.382 5 40 KEBB COC(=O)c1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(S(=O)(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc(C(=O)OC)c1 97990125 UJOIRWWLSIBWNR-UHFFFAOYSA-N 665.611 2.343 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1 97957097 HXIOAKSCTMVCED-FIPFOOKPSA-N 581.582 2.123 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]21 2356964 UTOXIFKEGRUGKK-ZLAJIECUSA-N 532.340 2.401 5 40 KEBB O=C(O)c1nn2cc(-c3n[nH]c(-c4cnc5c(Cl)c(C(=O)O)nn5c4)c3[N+](=O)[O-])cnc2c1Cl 8781380 DDHNCNSWPADVIM-UHFFFAOYSA-N 504.206 2.441 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409178723 HUABCOPQCHRMJV-ZVANETARSA-N 537.550 2.478 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccc(OC)c(OC)c1 11691106 MOTUHEPSWJCROY-NFFVHWSESA-N 506.515 2.231 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3OC)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 408725757 JPVADZMSGIFBHI-JGZDWKDESA-N 523.523 2.444 5 40 KEBB O=C(O)c1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C(=O)O)c(=O)c4ccc(c1=O)c2c34 8424720 OARGXQDAAQNEEM-UHFFFAOYSA-N 506.426 2.440 5 40 KEBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccccc1[N+](=O)[O-] 14273740 RUNJETJZPDFKBG-UHFFFAOYSA-N 500.537 2.177 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC 8400234 NXYWNTLNDQUJIS-MRCZTLKWSA-N 525.539 2.429 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccc(OC)cc1OC 11691092 WWSHKLFKXUZSIQ-NFFVHWSESA-N 506.515 2.231 5 40 KEBB Cc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c([N+](=O)[O-])c1 12541971 FBZOEIRPWUVIOL-NRFANRHFSA-N 507.521 2.159 5 40 KEBB O=C(COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1)Nc1ccc([N+](=O)[O-])cc1 103101616 CUKRWQHYDSEYET-UHFFFAOYSA-N 528.337 2.174 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 79216756 GUQQBLRVXOUDTN-CAWSRFLZSA-O 631.897 2.196 5 40 KEBB biogenic CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408654626 KOQFZBKKWSNNML-SFHVURJKSA-N 526.502 2.083 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 4182083 ORAQNDMBKYAIHM-IYMWYRQMSA-N 555.565 2.438 5 40 KEBB COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(OC)n1 2135666 CEJXDDZTWJJOAC-UHFFFAOYSA-N 518.533 2.330 5 40 KEBB COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc(OC)c1 9446202 CVQFWTGDVCKCAV-PVZIDGIESA-N 524.530 2.415 5 40 KEBB O=C1CN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c2ccccc2N1 103113283 MZJRWAOMIZRWIG-UHFFFAOYSA-N 536.950 2.177 5 40 KEBB C[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018308 GYIYVRCURJSFKE-NSQMQTOTSA-N 732.791 2.239 5 40 KEBB COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCN3CCOCC3)c2=N)cc1 9281159 YQVDVEXOFUJRPF-UHFFFAOYSA-N 516.602 2.098 5 40 KEBB CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)[C@@H]2SC1 101571485 ZBVIGLPAZBVARE-UTKZUKDTSA-N 551.917 2.336 5 40 KEBB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225482969 KDYRQDLFMVLFHX-AWEZNQCLSA-N 527.397 2.287 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223796230 AQYKYOVYLSWXHX-OAHLLOKOSA-N 510.544 2.062 5 40 KEBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 38152315 CDSHBORRJHIYBO-UHFFFAOYSA-N 521.353 2.085 5 40 KEBB COCCn1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 20082566 VYEADJZLCPYJDB-QHCPKHFHSA-N 504.551 2.289 5 40 KEBB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223220515 RYZBUYKLKRDEHA-GOSISDBHSA-N 510.544 2.062 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 4182081 ORAQNDMBKYAIHM-VMOHIOPYSA-N 555.565 2.438 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)[C@@H]2C1 97957096 HXIOAKSCTMVCED-NEKDWFFYSA-N 581.582 2.123 5 40 KEBB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 408573012 LBSMUAGUKJAARY-UHFFFAOYSA-N 513.507 2.479 5 40 KEBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCC(F)(F)F)cc1 97981285 YINVITVGBZMXBO-UHFFFAOYSA-N 525.483 2.358 5 40 KEBB Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)cccc1[N+](=O)[O-] 13148732 NAEMOPCWHVYQRT-NYHFZMIOSA-N 501.517 2.266 5 40 KEBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c3)C2=O)o1 409399140 IAHOGPUEPQLBGZ-DKTFCQPKSA-N 503.420 2.016 5 40 KEBB O=C(CNS(=O)(=O)c1ccccc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 10042006 RVWMRDQASSAOKU-XMMPIXPASA-N 511.512 2.157 5 40 KEBB O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 12546680 CPEQJTHURWVIKV-VMPITWQZSA-N 502.549 2.104 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409044169 OECSOORHJYKORV-GOWBIRFASA-N 627.628 2.371 5 40 KEBB CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]32)C1=O 98007379 HPSWGYQGFJUBNY-ATIYNZHBSA-N 555.613 2.156 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc2c(c1)OCO2 101177062 INLMOWSVKAOTDA-DPQBRJOUSA-N 516.510 2.475 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105497095 QULCZGUKVLEQAW-PTEDIONKSA-N 553.549 2.452 5 40 KEBB COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)[C@@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 17211229 DLFSBODNONZSHV-MGPLVRAMSA-N 510.290 2.456 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 105498006 YSVVHRKTKOXHDL-WNOXZJQASA-N 553.549 2.452 5 40 KEBB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223869018 NMRFENGWXAJKGR-INIZCTEOSA-N 524.571 2.452 5 40 KEBB CC[C@H](C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224335589 HDFJGDYLXKRUIR-JOCHJYFZSA-N 568.674 2.428 5 40 KEBB COc1ccc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 9411431 APVUKHXGTAGALH-UHFFFAOYSA-N 508.516 2.342 5 40 KEBB COCCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc21 101112514 XIDRUSOYYVWGEL-UHFFFAOYSA-N 505.575 2.463 5 40 KEBB CCOC(=O)CC[C@H](NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC 84559426 XYQVBELJIOSBRO-RJGXRXQPSA-N 652.698 2.250 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 105498003 YSVVHRKTKOXHDL-YVLHRROSSA-N 553.549 2.452 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408771100 DEKSCIJZZXZCIZ-WSDUQJHMSA-N 528.474 2.459 5 40 KEBB COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)c1 225657566 DKLGWBBKHKYQKG-KRWDZBQOSA-N 506.581 2.311 5 40 KEBB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408672871 XSJNRNZJQARKBL-KRWDZBQOSA-N 526.502 2.227 5 40 KEBB COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)[C@H](NO)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl 8653517 DLFSBODNONZSHV-HWPZZCPQSA-N 510.290 2.456 5 40 KEBB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1CCCN1CCOCC1 25076825 GKDAGOFUSGVTRO-ZEQKJWHPSA-N 503.559 2.483 5 40 KEBB biogenic CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222563880 JYTXIYGOJCCPIV-AWEZNQCLSA-N 512.972 2.186 5 40 KEBB O=C1COc2ccc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)cc2N1 103113228 GHECZNJGCZENMM-UHFFFAOYSA-N 537.934 2.406 5 40 KEBB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 107609371 DOFCJHXNEQSBGV-GOSISDBHSA-N 500.537 2.235 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105497193 LICDIDXYHMSLIJ-VMOHIOPYSA-N 525.539 2.429 5 40 KEBB Cc1c2oc3c(C)ccc(C(=O)NCCN4CCCC4)c3nc-2c(C(=O)NCCN2CCCC2)c(N)c1=O 5124470 PTJVAAJVVYICLO-UHFFFAOYSA-N 520.634 2.143 5 40 KEBB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 105318776 PSGGHWFXSYBKQO-UHFFFAOYSA-N 532.648 2.403 5 40 KEBB CC(=O)Oc1cc2c(=O)oc3c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c4c(=O)oc(c1OC(C)=O)c2c34 5707003 QLHRNXMRTLKUDR-UHFFFAOYSA-N 528.378 2.117 5 40 KEBB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224577214 UPYSNPJDRITQRH-FQEVSTJZSA-N 536.607 2.322 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21 230018785 UTOXIFKEGRUGKK-YMYXXHFHSA-N 532.340 2.401 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 105501157 OFLZGCNORBAORL-WQLLJXGDSA-N 539.522 2.149 5 40 KEBB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 24746072 RPQXVVAKYCJKLS-UHFFFAOYSA-N 504.540 2.119 5 40 KEBB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223868963 NMRFENGWXAJKGR-MRXNPFEDSA-N 524.571 2.452 5 40 KEBB NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br 44460040 GYQGORGJVGMHNA-INIZCTEOSA-N 525.287 2.042 5 40 KEBB O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ncccn4)C[C@@H]32)C(=O)N1c1ccc(F)cc1 13628773 JBWXWSGRQSHLLH-CJFMBICVSA-N 517.477 2.045 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 408777665 FMTPVEYDGUIKAP-BAPRJRNISA-N 516.513 2.382 5 40 KEBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)S(C)(=O)=O 408545792 OJKWMIADOTZSDK-UHFFFAOYSA-N 541.589 2.265 5 40 KEBB COc1ccc(OC)c(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 11758226 KQXLHJAYCKYITG-UHFFFAOYSA-N 538.542 2.350 5 40 KEBB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225026441 UDJZJUMJVQPOTG-QGZVFWFLSA-N 536.607 2.322 5 40 KEBB COc1ccc(NC(=O)C(=O)[C@@H](CC2C(=O)NC(=S)NC2=O)C(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 102977452 FOOGIACKRONMOH-KRWDZBQOSA-N 548.533 2.301 5 40 KEBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] 8687930 VDXVYFWRMGCESE-UHFFFAOYSA-N 505.336 2.428 5 40 KEBB CO[C@H]1O[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 4995320 CWNJDMWXIIQKRV-VAWZGJIGSA-N 517.447 2.104 5 40 KEBB O=C(Cc1ccccc1)NCCN(S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 100116216 MZXVCYHJAMQXCN-UHFFFAOYSA-N 548.555 2.242 5 40 KEBB O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 101103190 FGAUGDFBUUWLQF-UHFFFAOYSA-N 539.408 2.341 5 40 KEBB CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)NCc1ccccc1 12624338 WIQFQKRUAGYJCJ-HXUWFJFHSA-N 508.622 2.466 5 40 KEBB Cc1ccc(S(=O)(=O)N2CCN(CCOC(=O)c3cc4cc([N+](=O)[O-])ccc4oc3=O)CC2)cc1 19620118 ZIUDGUGLOZCNLW-UHFFFAOYSA-N 501.517 2.173 5 40 KEBB O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13095482 SQWHLYYWXRGHFZ-UHFFFAOYSA-N 500.986 2.293 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccs1 408788691 GBGRJWBPUOPUKP-KCPLEYNQSA-N 516.513 2.382 5 40 KEBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1 9303041 WUVREEYJIDQABI-NBGIEHNGSA-N 507.503 2.063 5 40 KEBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC 409402544 WKGCXWITEZPIGA-IYVNWDGISA-N 517.447 2.406 5 40 KEBB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224538560 INLRAZURRCGREI-HXUWFJFHSA-N 536.607 2.322 5 40 KEBB CCOC(=O)COc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409399195 IICVAZHJIPZYPU-NVNXTCNLSA-N 517.447 2.408 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 8399792 GFDRTJRQOWLBSL-CSJROMOCSA-N 637.715 2.484 5 40 KEBB O=C(OCCN1C(=O)c2ccccc2C1=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 103113253 MRTLTBPVJULQCK-UHFFFAOYSA-N 521.935 2.488 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409035111 IVISCWHXEKYONG-FWESEHMYSA-N 679.752 2.409 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 3666310 UJZPOFAPDJBVQD-JAORQVBISA-N 525.539 2.429 5 40 KEBB CO[C@H]1O[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](N(C)C(C)=O)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 4995325 CWNJDMWXIIQKRV-GJPOJAMWSA-N 517.447 2.104 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031517 GZQLMPMNQDRJBJ-QTUJNPFGSA-N 642.599 2.271 5 40 KEBB CC1=C(C(=O)OCCNC(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)C)=C(C)N1 103335489 FHDKEBFJYBJHBR-XMMPIXPASA-N 537.573 2.303 5 40 KEBB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223993358 AXFBZNRXLFXRJB-QGZVFWFLSA-N 506.581 2.231 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 257345188 GUQQBLRVXOUDTN-WSDRBTOSSA-O 631.897 2.196 5 40 KEBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)S(C)(=O)=O 224382066 DOOBGSXDYQUMNF-UHFFFAOYSA-N 554.647 2.039 5 40 KEBB N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 85604524 WHVWZZIWJGNSBH-DTXPUJKBSA-N 719.800 2.138 5 40 KEBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1OCC 408945266 NRPOTTTULYOHJV-ATEMXAKRSA-N 525.539 2.429 5 40 KEBB O=C(Cn1cc(I)c(=O)c(I)c1)OCC(=O)c1cccc([N+](=O)[O-])c1 102221344 GRYGIOFLIVCAIA-UHFFFAOYSA-N 568.061 2.392 5 40 KEBB COCCn1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 20082125 MZVXMECHOKUZNR-HSZRJFAPSA-N 504.551 2.289 5 40 KEBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC 409402545 WKGCXWITEZPIGA-PWDRSIHYSA-N 517.447 2.406 5 40 KEBB C[C@H](CCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 79216754 GUQQBLRVXOUDTN-AZCCPLELSA-O 631.897 2.196 5 40 KEBB biogenic CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224651804 SGDFSLWGWMWDPG-QGZVFWFLSA-N 506.581 2.313 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048486 OVLRELBWXZSIHB-NQDYMZAQSA-N 597.602 2.363 5 40 KEBB O=[N+]([O-])c1ccc(-n2nc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)n[n+]2-c2ccc(I)cc2)cc1 72132778 LIMPJIHRFMKDGB-UHFFFAOYSA-O 630.378 2.217 5 40 KEBB in-vitro C[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OCCOC(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1 2061000451 RHNLTXLMNFXVIO-OKILXGFUSA-N 504.404 2.380 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 8400232 NXYWNTLNDQUJIS-ZNQKWNQWSA-N 525.539 2.429 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 8400174 MXKCQDLPIZDSJM-PRWBYUBPSA-N 555.565 2.438 5 40 KEBB CCc1cccc2c(C(=O)COC(=O)[C@@H]3C[C@H](O)CN3S(=O)(=O)c3ccccc3[N+](=O)[O-])c[nH]c12 3298384 RUXBXUYRCSRVHF-KXBFYZLASA-N 501.517 2.189 5 40 KEBB Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 15952803 BKLVSFYXCBTTDM-UHFFFAOYSA-N 500.603 2.132 5 40 KEBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Br)cc3)C2)cc1[N+](=O)[O-] 408652170 FOWDSSBFJKHIRO-CQSZACIVSA-N 519.308 2.341 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1OC 8399981 VMSUSRCXMPPWIQ-ASSGYOTOSA-N 577.663 2.467 5 40 KEBB O=C(NCCn1cnc2ccccc2c1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 1547211716 MEALSLXGEHPPCB-QUNLTHARSA-N 552.591 2.447 5 40 KEBB biogenic CC(C)CN(C(=O)CN(C)C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 103038447 YDJMRPVUTXUZFF-VQHVLOKHSA-N 535.001 2.497 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 8400239 ITXOPSHTGORTLC-MRCZTLKWSA-N 525.539 2.429 5 40 KEBB COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2=O)cc1OC 9599492 WKCBHNJFXDUHHS-UHFFFAOYSA-N 500.493 2.261 5 40 KEBB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225058163 NYCIOECCAXHLSQ-GOSISDBHSA-N 520.608 2.355 5 40 KEBB CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O 409180578 XEUJRWSDKHDYCC-XMMPIXPASA-N 681.588 2.368 5 40 KEBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 408571477 CHCQEXLQZDUCPF-UHFFFAOYSA-N 500.533 2.380 5 40 KEBB Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758228 PMSJQCKKAMDDHL-UHFFFAOYSA-N 536.526 2.104 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042052 BDBLGXUYMBWVHJ-LRUGRNCASA-N 666.709 2.494 5 40 KEBB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]21 2356966 UTOXIFKEGRUGKK-SWDAYOAKSA-N 532.340 2.401 5 40 KEBB COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1[N+](=O)[O-] 105303648 IJUSYHJRGLHXAB-UHFFFAOYSA-N 530.563 2.185 5 40 KEBB COc1ccc(CCn2c(=N)c(C(=O)NC[C@@H]3CCCO3)cc3c(=O)n4ccccc4nc32)cc1OC 101087382 VCUREEAPHUKHRP-SFHVURJKSA-N 503.559 2.297 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)cc1 408723414 VYWPEIFWZHARMB-HSELDNCXSA-N 523.523 2.444 5 40 KEBB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)CC1 23043461 HOKHQXJXBWETQT-UHFFFAOYSA-N 521.644 2.219 5 40 KEBB COc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)C)cc1 225673677 QIQMKIPWJUZJOJ-KRWDZBQOSA-N 506.581 2.311 5 40 KEBB N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 6188572 FXIDNAJNAPQRBY-UHFFFAOYSA-N 558.458 2.446 5 40 KEBB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225379754 WEWBLRWAISHCLG-LBPRGKRZSA-N 503.584 2.203 5 40 KEBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 9159378 JPKHTKQEZWWTGO-QYQHSDTDSA-N 505.487 2.430 5 40 KEBB CC(C)[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)c1ccc2c(c1)OCCO2 103004161 YESDEVMZNGPABV-DEOSSOPVSA-N 563.585 2.250 5 40 KEBB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225455442 YEGULVLQXYYBRN-AWEZNQCLSA-N 527.397 2.287 5 40 KEBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 103131926 VPCXFCVXCMWSOK-UHFFFAOYSA-N 536.519 2.403 5 40 KEBB CC[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224581286 FOXBWIAXDJXRHU-OAQYLSRUSA-N 520.608 2.297 5 40 KEBB CCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n21 409013013 JTCIVDHPTMQSEP-YJADQXIJSA-N 569.592 2.446 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042049 BDBLGXUYMBWVHJ-FQWZWQHVSA-N 666.709 2.494 5 40 KEBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 105497594 XSGFMUGMXMTXGY-PTEDIONKSA-N 553.549 2.452 5 40 KEBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccc2c(c1)OCO2 101176784 XDATYAGZXAMOQM-NFFVHWSESA-N 504.499 2.332 5 40 KEBB