smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@H]1c1cccc(OC)c1 8399920 RGJYCKARBOKBEG-ASSGYOTOSA-N 562.648 3.705 5 40 KHBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(Cl)cc1 11690724 RSBRTRFHHOCHJV-NLBAYLNJSA-N 520.973 3.708 5 40 KHBB CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1ccccc1OC(F)F 103060002 YBSZEUYJXYDRBQ-INIZCTEOSA-N 531.921 3.883 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)COc1ccc(Cl)cc1Cl 103629212 FXKSPTSXFVBUJI-KOKQDVSPSA-N 571.417 3.818 5 40 KHBB CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Br 108065145 JMAQFTQXKGMCME-UHFFFAOYSA-N 519.396 3.555 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260947037 DVRXWDDMABERFN-QGZVFWFLSA-N 611.515 3.608 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 408755780 MVRJBQLXBIGSGE-YVVITCHPSA-N 557.584 3.558 5 40 KHBB CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)NC1=S 409007336 PKWVZOTVZOKDNG-SXGWCWSVSA-N 539.351 3.865 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@H]1c1cccc2ccccc12 409048904 UNBFNXQTCRTSGE-KEQCBNTKSA-N 559.600 3.877 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3F)C2=O)o1 409399201 IIOFHTMFDBMGFB-NVMNQCDNSA-N 617.340 3.986 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1 1906506 MGUSCCPXVFAJDC-DLBLZJNESA-N 515.547 3.967 5 40 KHBB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 14360034 AYEQGFQSWMARQI-HKUYNNGSSA-N 521.574 3.813 5 40 KHBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1 102094372 AWFMMTKRVGPYQZ-UHFFFAOYSA-N 526.523 3.816 5 40 KHBB COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@@H]1c1ccc([N+](=O)[O-])cc1 103161431 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CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1[N+](=O)[O-] 12855925 JYUJAVRTUNATAN-UHFFFAOYSA-N 523.571 3.676 5 40 KHBB CO[C@@H]1O[C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OCc2ccccc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 4946675 YKAKYQJADRLLSD-AALWMKDKSA-N 552.492 3.842 5 40 KHBB O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccc(I)c1 100380257 IWBFSTFAVHIPAG-UHFFFAOYSA-N 530.775 3.690 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@H]1c1ccc(OC)cc1 104945156 FDAMKGYUXDQIEY-NLZIUFDSSA-N 589.655 3.656 5 40 KHBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224590357 UMVCHJBDOWIJRY-XMMPIXPASA-N 560.673 3.544 5 40 KHBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3)cc2)cc1 408639470 XLHAUCFOVVCLQG-HXUWFJFHSA-N 502.479 3.901 5 40 KHBB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc([N+](=O)[O-])o3)c2=O)=N[C@@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 408729494 BOZUSMKTKBKCLO-KGMZJGMTSA-N 620.596 3.904 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)c1c(OCC)ccc2ccccc12 2722726 KVELFBSXARFSJX-QVAGMWBUSA-N 540.576 3.765 5 40 KHBB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cc(Cl)ccc1[N+](=O)[O-] 15391462 ZMSSMCJTKFAJHO-UHFFFAOYSA-N 508.921 3.913 5 40 KHBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 101456513 NTVMYRPOAQNCJG-MHZLTWQESA-N 633.123 3.596 5 40 KHBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(Cc4cccc(Br)c4)C3=O)cc21 408533979 RRDMJDJDTLPDFU-IUXPMGMMSA-N 503.334 3.784 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408927422 WRTQQHNYDMZWKF-HUHAETNCSA-N 683.331 3.954 5 40 KHBB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc([N+](=O)[O-])c1O 409159564 NPLXIAVSWXJFNN-IUXPMGMMSA-N 535.918 3.814 5 40 KHBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(Cl)cc1Cl 105364432 OUVSYSVBIOZVOJ-UHFFFAOYSA-N 524.430 3.575 5 40 KHBB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@H]1c1ccccc1 108929592 YKGLXCUJLQXYLJ-SJJVXOANSA-N 541.585 3.895 5 40 KHBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222679827 CDCHFHFUWADCHK-NRFANRHFSA-N 559.472 4.000 5 40 KHBB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224419937 UEFCZSZMLQZQDL-IBGZPJMESA-N 575.471 3.620 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 408734447 GLUYNYHARIFDSH-VVOOWDFBSA-N 632.489 3.972 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(O)n3)c(=O)n2[C@H]1c1ccc(F)cc1 409093901 BMMMJPUYNWQQRZ-GXPYYPFNSA-N 607.645 3.801 5 40 KHBB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1765048 AMFHLOLRGDYXLO-UHFFFAOYSA-N 562.520 3.673 5 40 KHBB CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@H]12 2253416 GCTOSGSXVSRENF-HKBOAZHASA-N 505.527 3.889 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 100185746 IQMXQFIMVJRLGF-FQKMCRJQSA-N 605.625 3.992 5 40 KHBB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cc(C(=O)OC)cc([N+](=O)[O-])c2)nc1C 103107642 IEDOYQWOJWFORN-UHFFFAOYSA-N 541.538 3.713 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 103629464 PBHCRMOAGLEPRR-MDVFONAFSA-N 568.586 3.641 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1 103862494 ILVUSPPKCXWBJQ-GJISQHIDSA-N 527.558 3.549 5 40 KHBB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C 409132248 LUZWNBIZFMCOFU-JOCHJYFZSA-N 510.620 3.784 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)C2=O)o1 409399907 LYUIXTGXZGSLFY-ZDLGFXPLSA-N 599.350 3.847 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3ccccc3Cl)C2=O)o1 409410710 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KHBB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccc([N+](=O)[O-])cc1Br 103112762 WQQDCZONDSAAJC-UHFFFAOYSA-N 546.783 3.591 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)c1c(F)cccc1F 103629441 DKBHGPUTEOCBFX-MKCFTUBBSA-N 514.488 3.894 5 40 KHBB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1 408640216 HQNREYRTLZBOBU-BQLROHOASA-N 505.914 3.541 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)/C=C/c3cccc([N+](=O)[O-])c3)C2=O)o1 409409352 NXMJYLGKKWAPJS-ZNQUXATOSA-N 517.450 3.686 5 40 KHBB COc1ccc2[nH]cc(CCNC(=O)[C@@H]3Cc4cc([N+](=O)[O-])ccc4N4C[C@H]5C[C@@H](Cn6c5cccc6=O)[C@@H]34)c2c1 604406339 MPKNIDPDTFNMHO-ZJMDYEBSSA-N 553.619 3.770 5 40 KHBB biogenic CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cccc(OC)c1 2168561 PBPJEZQHLMRWNS-VFHYMGCCSA-N 557.584 3.558 5 40 KHBB O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14274403 NHUZLEBKHYQCSU-UHFFFAOYSA-N 504.528 3.761 5 40 KHBB O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 14277372 PECMRSJIPTYYGH-UHFFFAOYSA-N 507.503 3.562 5 40 KHBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1 102099366 YTNAWUIALDLEOA-FTJBHMTQSA-N 541.608 3.708 5 40 KHBB COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 260866423 JDUFMTRDPUTKIK-HHHXNRCGSA-N 582.679 3.534 5 40 KHBB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261067016 OVYGYIAVHFVNEN-CUNXSJBXSA-N 566.680 3.916 5 40 KHBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1cccc([N+](=O)[O-])c1 408733500 YPFFLONIEOTYNJ-ZMUHTPIZSA-N 528.384 3.578 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1cccs1 408781220 BLTKGEQPNPDALT-DLBLZJNESA-N 611.679 3.536 5 40 KHBB Cc1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 8833025 LLCWNOZNFUIPOI-UHFFFAOYSA-N 509.544 3.712 5 40 KHBB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c1 10059877 KTLNICHYODUKAK-UHFFFAOYSA-N 502.527 3.905 5 40 KHBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31 100922010 IAPBVDXSXREIHB-LQMURCLOSA-N 611.629 3.621 5 40 KHBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc(Cl)c1 101153720 SMDQUVDKHQXGLX-NLBAYLNJSA-N 520.973 3.708 5 40 KHBB COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225314114 WXXFZGNOKZWONA-UHFFFAOYSA-N 504.333 3.815 5 40 KHBB COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C2C(=Nc3c(c(=O)n(C)c(=O)n3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)C[C@@H]1C 888088964 ZUUKRBDJTJEKFV-IZQAKPIMSA-N 608.991 3.747 5 40 KHBB Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3CCCOC(C)C)c(=O)n2c1 101166694 XKVXMDKMOUYIGD-UHFFFAOYSA-N 501.008 3.738 5 40 KHBB CCOc1cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])c(Br)cc1OC 408564877 GFVIFZUEVFQDPB-UOAUAQBLSA-N 502.365 3.911 5 40 KHBB CCOc1cc(Br)c([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC 408566136 MZXIKGQFIYVVCI-OOIKZJQMSA-N 502.365 3.911 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(Br)cc1 409001668 QDSCCJRAYDOYOI-VZZQTLFRSA-N 623.279 3.937 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccccc1 103862736 XNKMJZPPCGNPCI-SCRHHBKZSA-N 555.568 3.573 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccccc1 103862741 XNKMJZPPCGNPCI-ARLGEPFESA-N 555.568 3.573 5 40 KHBB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 104084136 LJGVDAQGRCKZFB-NDBXHCKUSA-N 510.506 3.673 5 40 KHBB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3n2)cc1 105306459 KYGUREGYHCANNB-UHFFFAOYSA-N 547.597 3.609 5 40 KHBB COc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 139704465 UPGFGNXJFJYRJI-UHFFFAOYSA-N 535.582 3.609 5 40 KHBB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc([N+](=O)[O-])c3C)S(C)(=O)=O)cc2)cc1 224863543 UIAUQHVQLYBTPI-UHFFFAOYSA-N 513.572 3.687 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC 409094765 FXZJIOUWRNNZJJ-FCYPAOMHSA-N 616.725 3.962 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 8399950 NDGSAVVJTKNQHE-ABBNRAPFSA-N 592.674 3.714 5 40 KHBB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 17888273 KKFMYAGUTRVVBW-AKFKNWHVSA-N 505.483 3.672 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O)N1CCOCC1 106693705 GWJIQSFIUFXINF-YVLHZVERSA-N 522.333 3.512 5 40 KHBB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)c(OC)c1 408980360 VUTKOOUMYWPPRV-KCQXITDRSA-N 600.609 3.528 5 40 KHBB O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 22840032 VZLFGSVAZBOPQF-UHFFFAOYSA-N 515.570 3.646 5 40 KHBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 108887997 SJQODNPEMXSZHL-UHFFFAOYSA-N 558.638 3.603 5 40 KHBB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223645895 RFVMNLKBQRXWEL-NRFANRHFSA-N 538.626 3.652 5 40 KHBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 260860206 HSFBCMMHXPBBFK-MUUNZHRXSA-N 596.706 3.843 5 40 KHBB Cc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1 4244397 LWLWGGMLEORAOM-UHFFFAOYSA-N 506.518 3.721 5 40 KHBB COc1ccc(Cl)cc1N(CC(=O)NCCCOC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 19855947 DXDIMPYXEACCNV-UHFFFAOYSA-N 514.000 3.692 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(Br)cc1 100820939 ROOGPOYSMJCRSU-USAHCJTHSA-N 551.397 3.509 5 40 KHBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223805190 WBTMSTCEFRKTCC-QFIPXVFZSA-N 539.054 3.738 5 40 KHBB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 225447023 VMUPIJUIHTZYEG-GOSISDBHSA-N 589.468 3.716 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br 409084740 MUCIKQXMGCOCMW-OVBPWOOMSA-N 618.462 3.582 5 40 KHBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1NCCc1ccccc1 8931586 LKAARQKYDYGGMI-UHFFFAOYSA-N 511.560 3.669 5 40 KHBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223381494 QNYAPBCJTRTDIP-OAQYLSRUSA-N 539.054 3.736 5 40 KHBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cccc(O[C@@H](C)CC)c3)CC2)c([N+](=O)[O-])c1 408571435 BADFMIKXPDYJJY-KRWDZBQOSA-N 514.604 3.786 5 40 KHBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408674042 YFWJSUIDEKXGNT-XLNLZHHQSA-N 517.538 3.872 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCC(C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409275006 RYAGSVBMZNSFCG-UQDCTOEPSA-N 606.701 3.960 5 40 KHBB O=C(c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)N1CCN(Cc2ccccc2)CC1 19372075 FFOMDQZLQSTUOU-UHFFFAOYSA-N 527.625 3.511 5 40 KHBB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 100355204 HMGRRVUZEIKPJM-AREMUKBSSA-N 540.584 3.538 5 40 KHBB CCCCOc1ccc(C(=O)/N=c2\c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C[C@H]2CCCO2)cc1 101177308 FZGXTQXUBPPTHD-BMKLFUMRSA-N 544.608 3.925 5 40 KHBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222616932 WGDIVUQWLZETEZ-DEOSSOPVSA-N 603.495 3.509 5 40 KHBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)c1 408770228 UXTJDSRUJJSAHT-LWUPDDLQSA-N 526.574 3.791 5 40 KHBB CCOc1ccc(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 102929584 PXADRWRJVUZLLE-DEOSSOPVSA-N 571.583 3.993 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(O)n3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 409095722 IKIYKQCVOIUXEA-VZFFITARSA-N 649.707 3.679 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534.424 3.786 5 40 KHBB CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224750562 AOVXHDZEWDPRNP-AREMUKBSSA-N 552.653 3.526 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O 224833198 KCZSYAPZIWEUQO-UHFFFAOYSA-N 513.572 3.687 5 40 KHBB O=C(CCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCSCc1ccccc1 20152965 KKHJLRMMXOOBRF-UHFFFAOYSA-N 518.595 3.559 5 40 KHBB NC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 103091065 COGPDWHWQVHMQQ-UHFFFAOYSA-N 523.354 3.835 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 103629453 XQCQXVUTISCKKK-ZXPTYKNPSA-N 537.532 3.832 5 40 KHBB O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 103791295 MDKWTSPVBSLCQG-YXDQGSNCSA-N 526.530 3.841 5 40 KHBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224262087 XRTQPOQRUPSRMX-XMMPIXPASA-N 530.647 3.535 5 40 KHBB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c2=O)=N1 408926247 LUFGOFRGEKKRTD-WLJFKGHSSA-N 602.463 3.963 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 409098543 PCRMRTCUHUNNOQ-VZFFITARSA-N 649.707 3.679 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 409103899 ZQYNCJMSETWWCJ-KGMZJGMTSA-N 679.733 3.688 5 40 KHBB O=C(NCCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O)c1cc([N+](=O)[O-])ccc1N1CCCC1 33560742 OLGOXZYBHURASX-DEDYPNTBSA-N 511.516 3.570 5 40 KHBB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1 101589994 POLBNWSKKGGQQL-SSUZURRFSA-N 523.501 3.918 5 40 KHBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cc(Cl)ccc1Cl 106430080 GHIXOMSKHBGHHH-UHFFFAOYSA-N 524.430 3.575 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 224719537 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CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223222198 WZRKOMAVISNCLK-SFHVURJKSA-N 539.054 3.656 5 40 KHBB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 253488046 VZSIHNPOKJBQQL-BKKFENPESA-N 523.501 3.918 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O)c(=O)n2[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 408733445 JJNJWTXTSLPJDM-PLQXQRLBSA-N 545.573 3.981 5 40 KHBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)c2=O)=N1 409047860 VAPWWWJDDQLTNW-IVNHJSRESA-N 532.622 3.697 5 40 KHBB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1 409076366 ARNHPEZYOKPJFQ-HSUOJCLFSA-N 611.680 3.627 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 409092032 XCEAKKNENNSFEP-VZIOXZNFSA-N 571.055 3.682 5 40 KHBB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl 409150294 AVAOUVZHNAVPFL-CAOOACKPSA-N 535.918 3.814 5 40 KHBB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2Br)cc1 22834434 URWRFMFOGQOPGL-UHFFFAOYSA-N 510.395 3.707 5 40 KHBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 101175113 HVSODGHFGSDHDW-ZXPTYKNPSA-N 548.596 3.557 5 40 KHBB COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 102356895 HJEIPXLPQVTZRW-CYBMUJFWSA-N 518.408 3.514 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 260843366 QVLPYFCUZYJCDE-CQSZACIVSA-N 507.619 3.840 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409106287 QZTBHFZTRSVUMA-FGGAIWKESA-N 511.003 3.665 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409121988 ZONLYOOAKZFSJE-FSFYKJEYSA-N 676.777 3.984 5 40 KHBB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6077580 QGSBWTBVJBPKRM-RUZDIDTESA-N 546.632 3.878 5 40 KHBB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 12604680 SUGLXPZCSHGEEZ-UHFFFAOYSA-N 507.886 3.882 5 40 KHBB O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1Cl 408677483 BYLQJAYXRQQCFO-SPDQCEQOSA-N 514.321 3.949 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409147516 ZYTVSTDNNXNEDB-AQIZGWBQSA-N 551.621 3.812 5 40 KHBB O=C(COc1ccc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1Br)N1CCOCC1 409383584 XGYNNIAFZLYAHM-NDENLUEZSA-N 562.398 3.831 5 40 KHBB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])cc(I)c3O)C2=O)cc1 409245156 ODGQEALGFCLJMH-VIZOYTHASA-N 555.306 3.589 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCCC3)c(=O)n2[C@@H]1c1ccccc1 8399926 YJNYIEIHYKMXKB-LBKCIFGTSA-N 532.622 3.697 5 40 KHBB O=C(NC(=S)Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14274426 HKVRHGOJVCIPAJ-UHFFFAOYSA-N 511.585 3.872 5 40 KHBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(C3CCCCC3)c2=N)cc1OC 100558785 MYOSYBGUOQRUDK-UHFFFAOYSA-N 501.587 3.624 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1c(F)cccc1F 101157666 AUGNRMVIKLOIMZ-QLTSDVKISA-N 524.524 3.660 5 40 KHBB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)n1C 409135069 PRZIRSLDDSTJBT-OAQYLSRUSA-N 512.592 3.898 5 40 KHBB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2CC)cc1 409150300 BFHSCMWWZJRRSX-INIZCTEOSA-N 512.592 3.583 5 40 KHBB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 409381072 DPLSEZOYHSTTLB-VXKWHMMOSA-N 506.467 3.686 5 40 KHBB O=C(NCCCc1nc2ccccc2[nH]1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 1547138160 SUEFNMQRUDYAQO-HZIBJSBZSA-N 538.608 3.546 5 40 KHBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224307250 ZJQBLZQQJSAZGF-JOCHJYFZSA-N 581.091 3.889 5 40 KHBB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 224650147 KALVHTKVORLWQA-FQEVSTJZSA-N 556.616 3.871 5 40 KHBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)CN(C(=O)c3ccc([N+](=O)[O-])cc3)N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 408642868 OCYZHVFDWMVOQR-USYGTZDMSA-N 641.658 3.964 5 40 KHBB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 408643034 OLNNKCBNPLKNAW-YPKJATJDSA-N 505.914 3.541 5 40 KHBB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408837649 KOMFGWXSHORLNZ-FJJYYWMZSA-N 553.902 3.608 5 40 KHBB CCCCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101228718 ZQZKFVYKSOVXCW-NFFVHWSESA-N 503.515 3.665 5 40 KHBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223340904 LDPDBZYREXDDAS-HXUWFJFHSA-N 569.080 3.745 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O)c1ccc([N+](=O)[O-])cc1 409269447 BRYBWCFZMGKLRL-PXNMLYILSA-N 510.265 3.824 5 40 KHBB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)c5cccc([N+](=O)[O-])c5)CC4)[nH]c32)cc1 1324730 DEQKVXYZUKKSGC-UHFFFAOYSA-N 515.574 3.788 5 40 KHBB COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1 3260801 GPKKSWLSQCMXCU-MHZLTWQESA-N 596.596 3.714 5 40 KHBB CCCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101223574 URXDEWXMBNNKNV-NFFVHWSESA-N 503.515 3.584 5 40 KHBB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21 102943387 IYGRIYUTRPRIDT-WIYYLYMNSA-N 502.464 3.518 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 103863563 LYUQMEAIBAAJCE-KYRGTEIWSA-N 601.637 3.870 5 40 KHBB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1C 103115092 RFSZBEQPMHSAEB-MRXNPFEDSA-N 543.554 3.945 5 40 KHBB 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514.604 3.643 5 40 KHBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CCc2ccccc2C1 8691678 LSNIMTXGYSOBCM-UHFFFAOYSA-N 523.571 3.577 5 40 KHBB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 224856189 FTYUCEXCSUYVQV-UHFFFAOYSA-N 513.572 3.687 5 40 KHBB COc1ccc(-c2nnc(NC(=O)CN(c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccccc3)s2)cc1 225307897 DCHJLMJWUZEMKB-UHFFFAOYSA-N 525.568 3.956 5 40 KHBB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2[N+](=O)[O-])cc1 408660966 AEWBVVZTKHBVFR-UHFFFAOYSA-N 515.519 3.851 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC 409104523 FPRSADMUSARQBO-MLJBDGAYSA-N 619.681 3.670 5 40 KHBB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O)NCc1ccc2c(c1)OCO2 2968574 JDPYGOQKLGPTMB-NRFANRHFSA-N 543.561 3.922 5 40 KHBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 59923513 MDVVYIQFCSGTPF-UHFFFAOYSA-N 567.605 3.625 5 40 KHBB 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597.469 3.871 5 40 KHBB O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1cccc([N+](=O)[O-])c1 408686585 SAEUVEBIEOGCBM-FJQSAIAWSA-N 533.966 3.686 5 40 KHBB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C)c1 409153497 LXAZOPYWRFTMHH-UHFFFAOYSA-N 512.592 3.581 5 40 KHBB CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4Br)[C@@H](C)C3)c([N+](=O)[O-])cc2F)CC1 98007350 DMHUNAIQELVRBD-KRWDZBQOSA-N 534.430 3.989 5 40 KHBB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408651885 CNOXOAPDWBQJPO-LKMOQRQYSA-N 503.511 3.563 5 40 KHBB O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 408653459 PWAFZHKKZCFGQD-YDNHHRFVSA-N 610.535 3.769 5 40 KHBB COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n21 408956110 YQROPAKAYMSQEK-HSELDNCXSA-N 588.436 3.572 5 40 KHBB Cc1cc2nn(-c3ccccc3)nc2cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 22842507 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QGDBUJKZOHFEFX-MUUNZHRXSA-N 550.623 3.886 5 40 KHBB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 103020999 CERGGMREZXJQPL-UHFFFAOYSA-N 547.593 3.603 5 40 KHBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)c1 408770227 UXTJDSRUJJSAHT-GJFKPFFXSA-N 526.574 3.791 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(O)n3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 409095724 IKIYKQCVOIUXEA-WCDDXEHASA-N 649.707 3.679 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@H]1c1ccccc1OC 409099211 SLIWHOVJEWNAOJ-FCYPAOMHSA-N 616.725 3.962 5 40 KHBB COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC(=O)NC[C@@H](O)c4ccccc4)cc3c3ccnc2c31 8792284 HCRRAXJMDBRXCS-HSZRJFAPSA-N 523.545 3.838 5 40 KHBB biogenic COc1cc(/C=C2/NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 8815663 LAHHUAIVNNDIQW-CIAFOILYSA-N 503.467 3.974 5 40 KHBB Cc1nn(Cn2nc(C)c(NC(=O)c3noc(C)c3Cn3nc(C)c([N+](=O)[O-])c3C)c2C)c(C)c1Br 97948261 UNDCCPCCQCBSEP-UHFFFAOYSA-N 560.413 3.900 5 40 KHBB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224637924 PNHUPVASOGETJH-OAQYLSRUSA-N 538.626 3.734 5 40 KHBB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 260740870 ADLYICTUEFPMCA-GOSISDBHSA-N 513.572 3.993 5 40 KHBB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 408616768 BVRFFDCRKQZRRH-UHFFFAOYSA-N 510.572 3.911 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)OCO4)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408731248 ZHMXDZQPZGBONG-VPVLBGOXSA-N 559.556 3.695 5 40 KHBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C 409402582 XAHALQWUBYUNSF-JAIQZWGSSA-N 578.534 3.792 5 40 KHBB CN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2)[C@@H]1CCS(=O)(=O)C1 8684913 YAMWULFKFYTNAV-CKNGIZQFSA-N 549.605 3.822 5 40 KHBB CCOc1ccc(NC(=O)COC(=O)C[C@@H]2c3ccccc3CCN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 102929581 PXADRWRJVUZLLE-XMMPIXPASA-N 571.583 3.993 5 40 KHBB CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261067015 OVYGYIAVHFVNEN-AMGIVPHBSA-N 566.680 3.916 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br 409077662 FFBZCFUDDIBOSQ-YLVTVWEBSA-N 602.463 3.876 5 40 KHBB CCOc1cc(/C=C2\N=C(c3ccccc3[N+](=O)[O-])OC2=O)cc(I)c1OC(C)=O 1431058 NLFAKLGZJATZQJ-DHDCSXOGSA-N 522.251 3.868 5 40 KHBB CC1(C)OC(=O)C2(C(=O)O1)[C@@H](c1cccc([N+](=O)[O-])c1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12 2416532 WMCDJMOXEDKQEE-PWRODBHTSA-N 505.527 3.889 5 40 KHBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 100963882 XBBLUHKTJHXSSM-YCAMKHIRSA-N 525.477 3.532 5 40 KHBB COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 409207383 VWECLBXNGWZASG-ODLFYWEKSA-N 550.567 3.607 5 40 KHBB Cc1cc(C(=O)NC(=S)Nc2c(I)cc(I)cc2C(=O)O)ccc1[N+](=O)[O-] 150341848 TUAXSKKKZMWZCE-UHFFFAOYSA-N 611.155 3.937 5 40 KHBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)CN(C(=O)c3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 408641309 CLDQJJNJWFCWRO-WMPKNSHKSA-N 603.609 3.862 5 40 KHBB O=[N+]([O-])c1cccc(S(=O)(=O)N=P(N2CCOCC2)(N2CCOCC2)C23CC4CC(CC(C4)C2)C3)c1 97984334 AQZHCKXLKUQURZ-UHFFFAOYSA-N 538.607 3.948 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccccc1C(F)(F)F 101177048 VEOJELSYHKLSMY-RXOOAQOFSA-N 540.498 3.765 5 40 KHBB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 103006583 SGEPPYWNDFYFNH-QGOAFFKASA-N 528.612 3.518 5 40 KHBB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224003267 ROJCTKSIWHPHEP-AREMUKBSSA-N 582.679 3.536 5 40 KHBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 408653143 DYOKPMBIWDEGDJ-OAHLLOKOSA-N 530.449 3.571 5 40 KHBB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(Br)cc3)C(=O)c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 408684285 NGEXXDALOOLXLD-MMACOIQUSA-N 526.343 3.795 5 40 KHBB COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n21 408958739 WNWCUPVVBKDWRB-ZSJKCPIUSA-N 657.543 3.703 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)CCc1ccccc1 101177143 POBASKVORCOCIQ-BLCKFSMSSA-N 506.562 3.934 5 40 KHBB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112232317 PYEMZHJJOUWDJB-UHFFFAOYSA-N 539.976 3.893 5 40 KHBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223336987 OMDALCVSKGLEPX-NRFANRHFSA-N 539.054 3.736 5 40 KHBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc21 408528779 HCEMBNCIOZVZDC-IUXPMGMMSA-N 503.334 3.784 5 40 KHBB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Br)c([N+](=O)[O-])c3)c(=O)n21 408970843 LDUVJYWOYPSRHM-XOYGFPHKSA-N 632.489 3.503 5 40 KHBB Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)O[C@@H](C)C(=O)Nc4ccc([N+](=O)[O-])cc4)c3c2)c1 17576738 NAFFXJIRYIJLSO-INIZCTEOSA-N 550.549 3.730 5 40 KHBB COc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC 18032148 XAXMTCRQCXFDSX-RQTOMXEWSA-N 519.510 3.667 5 40 KHBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34896168 HWHOCCYNNQCGBZ-INIZCTEOSA-N 512.592 3.674 5 40 KHBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1 100921999 IAPBVDXSXREIHB-PFIYFCGDSA-N 611.629 3.621 5 40 KHBB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 105303818 PTASVXBZGZICMI-UHFFFAOYSA-N 529.491 3.727 5 40 KHBB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224312067 JULYSYQKSPQOEN-AREMUKBSSA-N 600.669 3.675 5 40 KHBB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 225578798 HXLFLPCAUHZYJK-HXUWFJFHSA-N 556.616 3.871 5 40 KHBB COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21 408958104 VDMYDBYMJYNXBV-YOURIZNBSA-N 602.463 3.875 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8400154 BKVRACIPZCXHHX-WALVNQSHSA-N 587.610 3.567 5 40 KHBB COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)cc3)cc3c(=O)n4cccc(C)c4nc32)cc1 100863317 XCMNQASRPDMTFT-UHFFFAOYSA-N 500.580 3.635 5 40 KHBB CCC[C@@H]1N=c2s/c(=C\c3cc(OC)c(OCc4ccccc4)cc3[N+](=O)[O-])c(=O)n2C(C)=C1C(=O)OCC 408731698 PFMOCAPLJAGRCU-CFKHXJFWSA-N 551.621 3.830 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408778778 KLASYJCJUADPMM-GTWFGUSFSA-N 623.640 3.613 5 40 KHBB C[C@H](NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12)c1nc2ccccc2[nH]1 1547205831 PPEIDTBCMMFPCL-NUNOCBAXSA-N 524.581 3.675 5 40 KHBB biogenic O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 12858634 LQTXGOQAKGQLIQ-UHFFFAOYSA-N 515.570 3.646 5 40 KHBB CSCC[C@@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12980862 MWIWPZQFRCAXLJ-QNBZTBGESA-N 517.051 3.957 5 40 KHBB Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Br)cc4)c(=N)n(Cc4ccco4)c3nc12 101083705 WEGSUXBHKVVOKH-UHFFFAOYSA-N 525.384 3.674 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N\C(=O)c1ccc2c(c1)OCO2 101176851 JQCJXYDZOWYPCH-JVCXMKTPSA-N 514.538 3.801 5 40 KHBB COc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2OC)[C@H]1c1ccc([N+](=O)[O-])cc1 229925353 YSOFFXWYXZHJPG-BVXNIFABSA-N 547.564 3.929 5 40 KHBB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 260828736 CSXLNSCZJGGLPZ-GOSISDBHSA-N 541.582 3.756 5 40 KHBB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)c(C)cc3[N+](=O)[O-])c2)cc1 12537829 BFBBVBFFWMUTBM-UHFFFAOYSA-N 513.528 3.817 5 40 KHBB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc([N+](=O)[O-])cc1Cl 16385785 RSBVFSGXSDYKEH-UHFFFAOYSA-N 505.677 3.678 5 40 KHBB 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CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1ccc(Br)cc1 101176445 BEBHLXVEQFLDHK-MEFGMAGPSA-N 509.360 3.910 5 40 KHBB O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 102755806 ILZSVGCJJPSSJC-UHFFFAOYSA-N 566.684 3.713 5 40 KHBB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 225392257 NCAWPRBPVRTXCN-LJQANCHMSA-N 589.070 3.924 5 40 KHBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3)cc2)cc1 408639469 XLHAUCFOVVCLQG-FQEVSTJZSA-N 502.479 3.901 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409101768 REHWJAUFZNJLIB-VOSMRYOYSA-N 511.003 3.665 5 40 KHBB CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N[C@H]3S/C(=C\c4ccc([N+](=O)[O-])o4)C(=O)N23)cc1OCC 22839913 QSXBKSGRMBZXKA-PJLIMZHMSA-N 515.544 3.977 5 40 KHBB O=[N+]([O-])c1ccc(O[C@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H](O)[C@H]2O)cc1 204467603 HUYKQPASBOHHIN-QBHLCAJUSA-N 543.572 3.790 5 40 KHBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 226517000 PFJPBDXUNAEFCN-PKZXWPDXSA-N 536.924 3.820 5 40 KHBB COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1 248137455 NWGOBZXOXZNIAE-ROHNOIKCSA-N 510.506 3.632 5 40 KHBB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)Nc2ccc([N+](=O)[O-])cc2)c(OC)c1 248156614 ZEGURRDRTCVBQE-ZCLKUGBOSA-N 540.532 3.641 5 40 KHBB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc([N+](=O)[O-])cc2C)C3=O)cc1 409180100 VTBUKAXAAVBULG-UHFFFAOYSA-N 502.435 3.669 5 40 KHBB COc1ccc(C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3OC)c2)c(OC)c1 6144547 ZFNRLXYPEYNKEK-HNNXBMFYSA-N 544.538 3.850 5 40 KHBB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN21 13539928 YEUCEGPXNWSFKT-TUGCOKMYSA-N 502.552 3.817 5 40 KHBB Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Cl)c(Br)c1 109500467 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551.610 3.759 5 40 KHBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 223447279 NZCYTBDJAGCSTG-DEOSSOPVSA-N 509.534 3.898 5 40 KHBB COc1cccc2cc(-c3ccc(OCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)cc3)c(=O)oc12 524729456 UPRMMGKQAARZSH-FXAWDEMLSA-N 543.532 3.563 5 40 KHBB biogenic O=c1[nH]c(=S)[nH]c(O)c1[C@H](c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)c1c(O)nc(=S)[nH]c1O 33353257 KGCRYXAIZMSUIP-UHFFFAOYSA-N 527.540 3.669 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccc(OC(C)=O)cc1 104026128 HVXXGUUWVXSRDE-RIPKLYFCSA-N 553.527 3.801 5 40 KHBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222671708 IUJITNUHOMXWSV-DEOSSOPVSA-N 633.521 3.518 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(O)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409179092 NASXOKNDCDSRLW-AQIZGWBQSA-N 529.574 3.874 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409184661 YWJBCESAHPPQER-ZNQKWNQWSA-N 542.957 3.577 5 40 KHBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F 409399694 KTQRMNPGHUSODX-GRSHGNNSSA-N 582.497 3.623 5 40 KHBB COc1cccc2cc(-c3ccc(OCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)cc3)c(=O)oc12 888089988 UPRMMGKQAARZSH-XLIONFOSSA-N 543.532 3.563 5 40 KHBB CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC 14276110 XZIMGSKKTNKWNX-UHFFFAOYSA-N 515.592 3.696 5 40 KHBB O=[N+]([O-])c1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1 32640671 BAHVEHRZVDQKLK-NVXWUHKLSA-N 500.371 3.771 5 40 KHBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4O)o3)c2=O)=N1 409030222 DVEBWEAUERXVHV-YMSBRDKKSA-N 531.546 3.672 5 40 KHBB O=C(CC1=N[C@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 5664391 FRRFHCKRBRJYKX-SANMLTNESA-N 525.477 3.978 5 40 KHBB 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COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n21 408956275 RCMDLOAUDJAVSA-IYMWYRQMSA-N 572.437 3.866 5 40 KHBB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(I)cc1C 409137915 YOCSOGKPCCBWIO-UHFFFAOYSA-N 580.408 3.780 5 40 KHBB O=C(CN1C(=O)S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(I)cc1 409338034 BUULWOFGKSSQBC-OVCLIPMQSA-N 525.280 3.580 5 40 KHBB Cc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224806244 WULXUCZFJZWLRI-MHZLTWQESA-N 566.680 3.834 5 40 KHBB COc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c(C)c2)CC1=O 408674145 YLZGMUHCTJUWEL-INIZCTEOSA-N 515.478 3.671 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408758699 PJKCOJARTXFEQF-HZHYMEEXSA-N 557.584 3.558 5 40 KHBB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl 8685619 FRVCAGRHVBRWTQ-HXUWFJFHSA-N 551.046 3.914 5 40 KHBB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223851328 WCLCNSGGKMGJON-HXUWFJFHSA-N 556.616 3.873 5 40 KHBB O=C(Nc1cccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1)c1cccs1 22835550 ZFCGOQQKFDHCHQ-UHFFFAOYSA-N 511.585 3.872 5 40 KHBB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1 408919717 BQNQNPXLUOJHRD-GTWFGUSFSA-N 594.715 3.654 5 40 KHBB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 8399304 HRMXCMSSULCOOK-YBFXNURJSA-N 503.471 3.631 5 40 KHBB COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 14412971 BZFQTRSPCWSDNJ-UHFFFAOYSA-N 514.516 3.962 5 40 KHBB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 21576576 NXCVINGOMUNWTD-UHFFFAOYSA-N 515.998 3.786 5 40 KHBB CCCCn1/c(=N\C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 103182781 FHVAUZPPECHMLP-SLMZUGIISA-N 523.933 3.929 5 40 KHBB 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573.071 3.790 5 40 KHBB C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225188035 IIYYMXGPTRTPCC-GOSISDBHSA-N 595.516 3.990 5 40 KHBB Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 248329606 DMEQTYUXDWUOIK-WYDAKKJLSA-N 508.534 3.918 5 40 KHBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C1=O 409243855 VHXSXTPNLVDXFZ-WOJGMQOQSA-N 563.479 3.844 5 40 KHBB COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC(=O)NC[C@H](O)c4ccccc4)cc3c3ccnc2c31 8792282 HCRRAXJMDBRXCS-QHCPKHFHSA-N 523.545 3.838 5 40 KHBB biogenic COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)Nc1ccccc1)N1C=Cc3ccccc3[C@@H]21 248115297 APYOWEFPEDOEQV-FQUZAXHOSA-N 510.506 3.758 5 40 KHBB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 253487753 POLBNWSKKGGQQL-XPGKHFPBSA-N 523.501 3.918 5 40 KHBB 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O=C(c1ccco1)N1CCN([C@@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 101052794 QGMYUIGQEJKVQG-IBGZPJMESA-N 520.527 3.805 5 40 KHBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 101123064 AAKLVGOMOYPLJI-JVCXMKTPSA-N 547.568 3.599 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cccc(C(F)(F)F)c1 101176780 GTKITVIWJKYYAQ-VAMRJTSQSA-N 528.487 3.622 5 40 KHBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223805815 KFXFNTGRUGVHOQ-OAQYLSRUSA-N 569.080 3.747 5 40 KHBB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1[N+](=O)[O-] 408654441 QMEWHBZPOCBLPI-HXUWFJFHSA-N 502.479 3.901 5 40 KHBB Cc1cc(=O)oc2cc(N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)O)ccc12 725389728 XALLUOOXADYDMO-NWVWQQAFSA-N 638.634 3.561 5 40 KHBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCc3ccc(OC)c(OC)c3)c2=N)cc1OC 100774749 GFBUHQACAWEWNQ-UHFFFAOYSA-N 597.672 3.687 5 40 KHBB biogenic 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562.648 3.705 5 40 KHBB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 59953601 RANVRLACWVBWHZ-UHFFFAOYSA-N 543.554 3.623 5 40 KHBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101508492 USGLRXJUQRFHJC-JKGCRDSPSA-N 549.587 3.983 5 40 KHBB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1)c1ccc(Br)cc1 102931816 CAMIAJHCTQHMEQ-UHFFFAOYSA-N 535.328 3.903 5 40 KHBB COc1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1[N+](=O)[O-] 106447864 MJWKMDISKNKSIF-HNNXBMFYSA-N 522.754 3.924 5 40 KHBB O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccc([N+](=O)[O-])cc1 408651172 NDPORTKBUNJRDH-FJQSAIAWSA-N 533.966 3.686 5 40 KHBB Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 36627509 AOFAEZIPZNLBKP-UHFFFAOYSA-N 501.087 3.588 5 40 KHBB COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)nc2c31 70708211 PJUMHAOZGLVUOC-UHFFFAOYSA-N 536.544 3.800 5 40 KHBB biogenic O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1cccc([N+](=O)[O-])c1 408686587 SAEUVEBIEOGCBM-RVGFXMDRSA-N 533.966 3.686 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409121990 ZONLYOOAKZFSJE-ZUCAMLDZSA-N 676.777 3.984 5 40 KHBB CCCCOc1ccc(C(=O)/N=c2\c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2C[C@@H]2CCCO2)cc1 101177305 FZGXTQXUBPPTHD-ZIGYACQWSA-N 544.608 3.925 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O 260860293 HZHKEIHOUGXHLW-HHHXNRCGSA-N 566.680 3.834 5 40 KHBB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 408654323 QJWMAYURQSDZMS-BMHXQBNDSA-N 514.321 3.949 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)S(C)(=O)=O 408711225 JLZCPBUUBSDCOT-UHFFFAOYSA-N 553.018 3.762 5 40 KHBB Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nn12 8896237 ZOABDUNJGUCYQC-UHFFFAOYSA-N 508.589 3.796 5 40 KHBB COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 16007537 FLDGCYRJHLDZTC-QUMGSSFMSA-N 509.518 3.997 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260989012 MVZWGDNYSPEZHH-GOSISDBHSA-N 595.516 3.908 5 40 KHBB CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 22278946 YFVKZYPKIMXDJF-UHFFFAOYSA-N 515.544 3.845 5 40 KHBB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl 35167362 KZVSSXZVGUQUDU-UHFFFAOYSA-N 518.983 3.572 5 40 KHBB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1cccc([N+](=O)[O-])c1 408640222 HQNREYRTLZBOBU-YPKJATJDSA-N 505.914 3.541 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409048514 XCWHESBAFXYILG-YIECNSLDSA-N 647.662 3.917 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@@H]1c1cccc(OC)c1 409107513 WOBVXUCSUXQBTO-WLGHQHAYSA-N 589.655 3.656 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O)Nc1ccc(I)cc1 409358530 LGXXQBGDKPROJR-SOFYXZRVSA-N 553.290 3.603 5 40 KHBB COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)c1 100884388 MGQMZQQGUACFSE-ZCLKUGBOSA-N 540.532 3.641 5 40 KHBB COc1cc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)cc1[N+](=O)[O-] 103071381 KDERPGFHPZEUOU-UHFFFAOYSA-N 559.519 3.513 5 40 KHBB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl)OCC(=O)c1ccc([N+](=O)[O-])cc1 103737876 XVWLXGLFKPMAFE-CMKMFDCUSA-N 591.014 3.767 5 40 KHBB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc6c(cc5[N+](=O)[O-])OCO6)c(=O)n42)c2ccccc2CC3)cc1 104657289 TXHFIUXTCLHGBW-ZWTBYVTRSA-N 539.569 3.964 5 40 KHBB CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(C)C 409148675 ZPPDICVQOGASFK-FQEVSTJZSA-N 527.563 3.972 5 40 KHBB COC(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccc(Br)cc2Br)[C@H]1C(=O)OC 100027114 HIWYADZTSABTQO-DOTOQJQBSA-N 541.152 3.675 5 40 KHBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408651996 CUXVUVILYHNHSX-DUXKGJEZSA-N 505.527 3.850 5 40 KHBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 408667751 KKCMPBZLICKYOX-NSHDSACASA-N 526.727 3.554 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 6545252 KNPKVYKSRQTSNF-MFCBUNOESA-N 603.609 3.900 5 40 KHBB O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCCc1ccc(Cl)cc1 20152918 QXFXUULOTSCAII-UHFFFAOYSA-N 520.973 3.912 5 40 KHBB Cc1ccc(-c2cc(C(=O)NC(=S)NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c3ccccc3n2)cc1 102928540 DDKJBSBTKNGUMO-UHFFFAOYSA-N 606.686 3.771 5 40 KHBB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[C@@]12C[C@@H]3C[C@@H](C[C@@](n4nc([N+](=O)[O-])nc4Br)(C3)C1)C2 103150484 LIOFNGYCADKXMP-UPQFZMOLSA-N 579.477 3.668 5 40 KHBB 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626.732 3.933 5 40 KHBB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1cccc([N+](=O)[O-])c1 408660069 WHPZZJAVGYFJNQ-FJAKRLOMSA-N 514.321 3.949 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1ccccc1Cl 409238199 CRDPXIYYEOEEDS-UNOMPAQXSA-N 502.936 3.760 5 40 KHBB Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 64019330 WDALTZNCUKCDTI-DZRFEFHFSA-N 508.534 3.918 5 40 KHBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 100348779 PFJPBDXUNAEFCN-ONHFGCEGSA-N 536.924 3.820 5 40 KHBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccc(OC)cc1 101149178 ASMSAWPVDSNIHJ-ZXPTYKNPSA-N 532.597 3.699 5 40 KHBB O=C(Nc1cc(F)ccc1[N+](=O)[O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1 408985166 ABCNBQLJFCZWEP-IBGZPJMESA-N 569.352 3.867 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 409101767 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Cc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 20083514 NQFROTWMBJMNEG-DEOSSOPVSA-N 516.606 3.706 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C(=O)c3ccc4c(c3)OCO4)N3C=Cc4ccccc4[C@H]3[C@@H]2C1=O 104039473 VDCXPRKVHGNAEK-XPGKHFPBSA-N 539.500 3.730 5 40 KHBB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223999573 AMWXMAJFTMWXPM-SANMLTNESA-N 552.653 3.527 5 40 KHBB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225220761 RDOHUJALJGECOO-SFHVURJKSA-N 583.505 3.765 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1)S(C)(=O)=O 408546832 GRTLZLWDADUPEM-UHFFFAOYSA-N 583.044 3.771 5 40 KHBB O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccc([N+](=O)[O-])cc1 408651173 NDPORTKBUNJRDH-PSDYNGCUSA-N 533.966 3.686 5 40 KHBB COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c([C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@@](C)(O)[C@H]3O)ccc(O)c12 2048392543 MOICNMDKCPHILF-AQGXNSSESA-N 538.549 3.634 5 40 KHBB biogenic COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)NCCCn4ccnc4)cc3c3ccnc2c31 8791875 RXCVVHXKUROAAH-QGZVFWFLSA-N 525.565 3.779 5 40 KHBB biogenic Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 100354795 REQAFXTVPIPTAR-SANMLTNESA-N 540.584 3.593 5 40 KHBB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccc(NC(C)=O)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 101404937 XLGHHKJCXBDFQI-SANMLTNESA-N 553.568 3.600 5 40 KHBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224222768 OQBSPENIYHOAJQ-QHCPKHFHSA-N 560.673 3.544 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409091940 WBBUZWJBWDCWHW-VZFFITARSA-N 649.707 3.679 5 40 KHBB COc1ccc2c(c1OC)c(=O)n1c3cc(OCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)ccc3c3ccnc2c31 524732183 DXMKKVSQERLAGV-MOPGFXCFSA-N 576.609 3.796 5 40 KHBB biogenic CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223862435 MCOIUJCHHOHIMG-HNNXBMFYSA-N 545.445 3.529 5 40 KHBB COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 248139619 PIADSIMJHLFJRW-BELIEFIBSA-N 510.506 3.632 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 408981775 BSEAEPYMTGAQLV-VMOHIOPYSA-N 618.462 3.582 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccccc1OC 409103399 YFLXTFMMIBLIME-WHNPURCTSA-N 575.691 3.621 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3)C2=O)o1 409402007 UVTRQNWASPUFBY-ZDLGFXPLSA-N 599.350 3.847 5 40 KHBB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 97948628 GMOGAYDVYVNNCY-UHFFFAOYSA-N 587.633 3.823 5 40 KHBB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@H](c3cc([N+](=O)[O-])ccc3O)[C@H]2C(=O)N1c1ccc(Br)cc1 100843630 ROPMVOJUVKXNRS-FMKPAKJESA-N 534.369 3.609 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccc(Cl)cc1Cl 103628685 UYZDLUBNBNBCSX-IADYIPOJSA-N 529.380 3.910 5 40 KHBB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 105317429 ZEAULSMUDZAEJG-UHFFFAOYSA-N 588.690 3.829 5 40 KHBB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224331731 JYTKMZIVAGEHQU-INIZCTEOSA-N 559.472 3.857 5 40 KHBB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224802685 ANKNIQXKABQRMD-SFHVURJKSA-N 551.065 3.880 5 40 KHBB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1 409032097 IGRJVQVINQTFHF-XPCGLTFESA-N 537.594 3.502 5 40 KHBB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2C)cc1[N+](=O)[O-] 409162853 IQUUBQFZJOKMFY-UHFFFAOYSA-N 512.592 3.581 5 40 KHBB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)cc2)ncn1 947840 AIPUQEKUPUCENX-UHFFFAOYSA-N 502.508 3.798 5 40 KHBB CCOCCCn1/c(=N\C(=O)c2cccc(Cl)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101140035 ZFRXMOXVKMLTFV-KRUMMXJUSA-N 522.989 3.955 5 40 KHBB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)N2c4ccccc4C=C[C@H]32)cc1 103533377 OWMGTNRCWZOTTD-POTDNYQPSA-N 522.517 3.826 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 108207667 LTHLFLBBSJFEDX-MFUBYVTQSA-N 537.594 3.502 5 40 KHBB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224531376 ZXJIZDLOADURDP-HSZRJFAPSA-N 502.637 3.750 5 40 KHBB CCn1c(S/C(=C/c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633498 NKBSIRIXIYKUPC-HZHRSRAPSA-N 554.629 3.860 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 409097727 HBSYKQKOJDECOL-WZLQQZPBSA-N 546.605 3.767 5 40 KHBB CSCC[C@H](C(=O)O[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1C(=O)c2ccccc2C1=O 12622180 GZGNDANZDPKYKH-KZULUSFZSA-N 505.936 3.536 5 40 KHBB COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccccc3)cc3c(=O)n4cccc(C)c4nc32)cc1OC 100754725 IETHOULFMICKPR-UHFFFAOYSA-N 537.620 3.669 5 40 KHBB biogenic CCCCCn1/c(=N\C(=O)c2ccccc2[N+](=O)[O-])c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101248801 CXFLVPQFLUUIJJ-OLFWJLLRSA-N 517.542 3.974 5 40 KHBB O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105306587 XKPUGVKOTYQRPE-UHFFFAOYSA-N 546.774 3.816 5 40 KHBB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223726918 CGIYPHMYJQOQDL-IBGZPJMESA-N 507.609 3.641 5 40 KHBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)c1 408766703 DJPCHEUQGPSBPU-RISWYLRJSA-N 556.600 3.799 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409150053 ZDVFXRZPCMIDEW-ZDGAQAAHSA-N 573.583 3.973 5 40 KHBB O=c1/c(=C/c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 2364881 KXYZLIJJRPCDOJ-MFUBYVTQSA-N 544.520 3.980 5 40 KHBB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)cc2)C1 16035592 RZOBKHHNQUWQDU-GASCZTMLSA-N 509.968 3.710 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 105498257 MQKMOUWVAUEKJB-IISPMBILSA-N 578.828 3.828 5 40 KHBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225625352 JKQADWRLKHLIFE-HTAPYJJXSA-N 539.054 3.736 5 40 KHBB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1cccc([N+](=O)[O-])c1 408641712 LERCEELRJTWPHH-AEZRXPCCSA-N 505.914 3.541 5 40 KHBB O=C(CN(C(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1 408647351 VEUFCRPJMOZGMZ-RYGRLOLMSA-N 581.537 3.700 5 40 KHBB O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Br)cc1 408685383 PGMQOVRMEWIKAC-RTBURBONSA-N 512.316 3.549 5 40 KHBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3)c2=O)=N[C@@H]1c1ccc(Br)cc1 408733107 WFRDTBXKLJZXHM-JKALPCAWSA-N 528.384 3.578 5 40 KHBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)c1 408770661 ZXJURKRFAQEJRL-NFYDWNOTSA-N 570.583 3.519 5 40 KHBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409355279 CFMNQUSHHZVHKS-UHFFFAOYSA-N 509.375 3.999 5 40 KHBB CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3C[C@@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1 584578431 OWWLUIWOFHMHOQ-ADVLNOHUSA-N 602.905 3.634 5 40 KHBB COC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F 1891156 RRQYNDVRIVGNQC-IBGZPJMESA-N 578.934 3.811 5 40 KHBB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Br)cc3)C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C1 408645498 SJVZVIZTVITUAI-PMACEKPBSA-N 526.343 3.939 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1 409399594 KBELATIPRONIHD-PXNMLYILSA-N 528.861 3.917 5 40 KHBB COc1cccc(CCc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 585265826 VNNBJQVKXUNMMV-UHFFFAOYSA-N 573.631 3.860 5 40 KHBB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1 96021944 CXCTVEOALLFGIK-KFVRLDSISA-N 504.351 3.623 5 40 KHBB COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5Cl)C[C@@H]43)C2=O)cc1 98007990 QDMPLIBLICXHAK-IRPSRAIASA-N 576.009 3.773 5 40 KHBB CC1(C)OC[C@@H]([C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)O1 104169513 HRIWUCPABXLWNN-ZDNVTZCJSA-N 560.512 3.557 5 40 KHBB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 223612892 JNYKQPSZEOAZJD-QFIPXVFZSA-N 582.679 3.969 5 40 KHBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224348367 VXJRDJBHTPUVQZ-QFIPXVFZSA-N 581.091 3.889 5 40 KHBB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224966475 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CCOc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)CC1=O 408653126 DVBHEZOQQVCVNO-MRXNPFEDSA-N 515.478 3.753 5 40 KHBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1=O 408660759 WVQUDDDVIAFNEL-GOSISDBHSA-N 563.475 3.510 5 40 KHBB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)cc1 107668469 BSAQTGBXIIUEKR-ZDUSSCGKSA-N 518.983 3.536 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224370196 JUWQXGPRRQTHMR-INIZCTEOSA-N 589.498 3.866 5 40 KHBB COc1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224989246 FWLJXMBQRYSYKN-UHFFFAOYSA-N 540.598 3.582 5 40 KHBB O=C(Nc1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 100953208 AEDWNBWLDXDEKE-WZYRSQIMSA-N 515.913 3.766 5 40 KHBB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222498302 FDMAYBGQORTRNU-SFHVURJKSA-N 545.017 3.607 5 40 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409100530 UHOHNQHWVCGKLF-XXMKCSCWSA-N 619.681 3.665 5 40 KHBB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1[N+](=O)[O-] 40400298 ZTHLZHVGAOMKCW-CQSZACIVSA-N 502.409 3.813 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 222750246 DNVWBMLBGVFMJH-UHFFFAOYSA-N 537.645 3.932 5 40 KHBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225598800 YVHNRUGCLHMLRX-HTAPYJJXSA-N 539.054 3.736 5 40 KHBB CC(C)NC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225640164 OKVDTHHGNMZCIM-HNNXBMFYSA-N 545.445 3.610 5 40 KHBB CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-] 257264443 LUKFGDFTGOQXDV-UHFFFAOYSA-N 523.615 3.915 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409144850 LMJVNSMYVBLVJY-KHVWPYCOSA-N 731.306 3.930 5 40 KHBB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21 101008111 BFZBJFJERGRPSW-UHFFFAOYSA-N 533.932 3.596 5 40 KHBB CCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101096591 BZEVYYGKGAIFHI-NFFVHWSESA-N 503.515 3.502 5 40 KHBB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC 217448631 CCOCLNLUAJFZQB-ZFGGDYGUSA-N 550.480 3.580 5 40 KHBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222621125 LCSLHCVEGNCQBC-XMMPIXPASA-N 633.521 3.518 5 40 KHBB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224853345 IIHUNSUIWQAJGD-FQEVSTJZSA-N 556.616 3.873 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408751630 ARLQOJVNVBUFKU-KLKBWYFJSA-N 617.636 3.575 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408767308 FPHOOBJPYSKMAO-KKGUTSHJSA-N 683.331 3.954 5 40 KHBB O=C(Oc1ccc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc1)c1ccccc1I 409388085 KCZOIKGAWPLAAJ-JXMROGBWSA-N 505.224 3.790 5 40 KHBB O=[N+]([O-])c1cc2c(c(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)c1)OCOC2 3286523 WNZCWUUFUUGSDK-UHFFFAOYSA-N 518.573 3.978 5 40 KHBB CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C 8685054 GIYJAHFZFIFJNK-QABNGEJJSA-N 500.017 3.584 5 40 KHBB O=C1/C(=C/NNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c2ccccc2C(=O)N1Cc1ccccc1 103005392 QNZWXYVAVRHWOL-HAVVHWLPSA-N 547.593 3.520 5 40 KHBB CN1C(=O)N(C)C(=O)C(Cc2c3ccccc3cc3ccccc23)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 2144677 WWIQZLAKAUJEOA-ZJSXRUAMSA-N 548.643 3.853 5 40 KHBB biogenic COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1OC 8857528 SWTFKMXKXLBECM-UHFFFAOYSA-N 526.615 3.778 5 40 KHBB COc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 20043646 ZEBXNKSJLAMYDT-UHFFFAOYSA-N 513.572 3.774 5 40 KHBB O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201018 POHIYMFOZBHXKW-HXUWFJFHSA-N 504.362 3.886 5 40 KHBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 112253382 IKKCGJYIFSUTLU-UHFFFAOYSA-N 572.665 3.994 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O 408712565 OVQCDAIWHPQTIM-UHFFFAOYSA-N 546.627 3.726 5 40 KHBB O=C(CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O)N1CCN(c2ccccc2)CC1 409194895 FBEFJDNRBJYBIG-JJIBRWJFSA-N 531.594 3.830 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1 409399593 KBELATIPRONIHD-LZYBPNLTSA-N 528.861 3.917 5 40 KHBB O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 64789754 ZGADMTSSIUTLQE-UHFFFAOYSA-N 508.512 3.638 5 40 KHBB Cc1cc(C)c2c(n1)sc1c2ncn2nc(C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nc12 98046139 ZANMCZUOWNUCGY-UHFFFAOYSA-N 523.600 3.981 5 40 KHBB C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C(=O)c2ccco2)CC1 103111164 ZMGUTOOPNFJVFQ-INIZCTEOSA-N 539.928 3.602 5 40 KHBB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224934136 IGUVBOSEXRVONH-MRXNPFEDSA-N 559.472 3.920 5 40 KHBB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 888089362 XJDSZEAUPVRLPM-MJGOQNOKSA-N 513.506 3.555 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408760949 BIOKERZAWUBOFS-SXYIDQFDSA-N 615.620 3.590 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1 409001579 WPVPQGBJZSYHAM-QFDNUGPTSA-N 571.611 3.861 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@H]1c1ccccc1OC 409089958 NUHVDXCZRVNGCF-NLZIUFDSSA-N 589.655 3.656 5 40 KHBB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)C2=O)cc1Cl 409273781 SMXARVOGQLYCTR-JAIQZWGSSA-N 532.962 3.768 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 103789735 DJGWDUQAUFIQPO-VZIOXZNFSA-N 537.594 3.544 5 40 KHBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223433552 FCNXUANPFLJCGR-OAQYLSRUSA-N 536.626 3.530 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408729268 DCYPWIYVWZUAIN-MFUBYVTQSA-N 560.544 3.875 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409082146 PJQGFGISIIIAFM-KYSILRCISA-N 653.305 3.946 5 40 KHBB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 97447302 ZOSFNLCQNWCQIB-RISWYLRJSA-N 511.559 3.941 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O 260899772 UDVZXOHEYAPBTM-HHHXNRCGSA-N 596.706 3.843 5 40 KHBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C1=O 409230674 FGPLCMJWMWWGME-HYARGMPZSA-N 502.483 3.714 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1ccc(F)c(F)c1F 409273987 BCJJOIUOAIANPT-YVLHZVERSA-N 522.461 3.524 5 40 KHBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 35843257 MVRFQLHSZBCHKP-VGHKVXAASA-N 501.326 3.641 5 40 KHBB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 35851902 YEUCEGPXNWSFKT-ICLZECGLSA-N 502.552 3.817 5 40 KHBB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl 103084172 KZWDMRKESMNCSO-UHFFFAOYSA-N 545.957 3.804 5 40 KHBB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224026617 WHNRDOCWSAVZKN-NRFANRHFSA-N 598.678 3.669 5 40 KHBB O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccccc1[N+](=O)[O-] 408685749 QFQUVNKSRCYUHY-FJQSAIAWSA-N 533.966 3.686 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)cc3)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408731244 ZEJMPJOJLNRZIX-PNZYDNNZSA-N 545.573 3.975 5 40 KHBB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)Nc4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 101592333 WXKOUNVIDBHIPP-SSUZURRFSA-N 538.516 3.549 5 40 KHBB CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261004997 FWGMKSCVNMWHHY-CUNXSJBXSA-N 596.706 3.924 5 40 KHBB COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@@H]2C(C)=O 18202295 WTZSLZBEQHGTRK-HOTGVXAUSA-N 544.512 3.700 5 40 KHBB biogenic COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1Cl 19855988 ZYIFIVPJHALIAX-UHFFFAOYSA-N 503.920 3.869 5 40 KHBB CCCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101114723 SQTGIIBSIXLRPK-NFFVHWSESA-N 503.515 3.665 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 409101443 YGAVMAUYFMOYMC-ZKZBLMLZSA-N 617.640 3.787 5 40 KHBB O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1cccc(Br)c1 2117298 LHUZZSXVVCBPQW-BHJKQYKASA-N 538.354 3.940 5 40 KHBB CCCCOc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)cc1OC 103041214 GARISFHCRAJSRN-UHFFFAOYSA-N 548.662 3.775 5 40 KHBB COc1ccc(NC(=O)COc2ccc(/C=C/c3nc(O)c([N+](=O)[O-])c(O)n3)cc2OC)cc1Cl 408605571 MEJFNUJZHQHKEF-XBXARRHUSA-N 502.867 3.655 5 40 KHBB O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 408848345 VXSPTNLRIBBIBF-DJTCXORXSA-N 509.543 3.956 5 40 KHBB O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100008416 MAVUZQWVWYYPTG-UHFFFAOYSA-N 548.125 3.853 5 40 KHBB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223159799 CHGUDPSXRZISKJ-XMMPIXPASA-N 559.044 3.997 5 40 KHBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)Nc1ccc([N+](=O)[O-])cc1 248134482 YQCWNRLBUMQKIE-WSOYEBOPSA-N 539.504 3.840 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260737315 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KLONTSJRGDHIDU-JVCXMKTPSA-N 502.571 3.930 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1)S(C)(=O)=O 105648023 NQGWPULLIZDSIQ-UHFFFAOYSA-N 583.044 3.771 5 40 KHBB COc1cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)ccc1[N+](=O)[O-] 225725592 WHURPYRJVPBULL-MRXNPFEDSA-N 522.396 3.934 5 40 KHBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(F)cc32)[C@]12C(=O)Nc1ccccc12 247313834 JFQBHQHEJPOBSJ-GOUQPXDXSA-N 512.497 3.749 5 40 KHBB O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1O)Nc1ccccc1[N+](=O)[O-] 15978116 ITLAYRCFKCDCPE-UHFFFAOYSA-N 505.892 3.550 5 40 KHBB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112241579 DHNSUQGIKHERSD-UHFFFAOYSA-N 599.069 3.767 5 40 KHBB CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225648143 KLVBJVFGYSSIPN-NDEPHWFRSA-N 626.732 3.934 5 40 KHBB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 33655014 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3.857 5 40 KHBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 408621884 PSUOKXXHNFMXKC-DHZHZOJOSA-N 520.611 3.648 5 40 KHBB CCOC(=O)C1=C(C)n2c(sc(=C(C)C)c2=O)=N[C@H]1c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-] 409333965 PYCVMCBRSNMYGB-QHCPKHFHSA-N 537.594 3.765 5 40 KHBB CC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@H]2c3ccccc3C=NN12 1865689 JIGVEQQMTIIMLE-RJGXRXQPSA-N 503.511 3.787 5 40 KHBB Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 15081632 AHYJYLZQODIEGI-UHFFFAOYSA-N 513.579 3.834 5 40 KHBB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(F)cc2)cc1OC 19855838 JIYKETLYLITUAH-UHFFFAOYSA-N 503.508 3.894 5 40 KHBB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 100804173 SKOIOUSSWIJRGM-LZWOXQAQSA-N 518.370 3.903 5 40 KHBB CCn1c(S/C(=C\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633470 NFFUYPDBMKXOBT-IUXPMGMMSA-N 517.476 3.722 5 40 KHBB 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515.569 3.832 5 40 KHBB CC(C)CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224403312 ZXYHGMVMBVMRFU-INIZCTEOSA-N 559.472 3.857 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408854101 XORKDMCJIQTIEP-IYMWYRQMSA-N 602.463 3.962 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N(CC)CC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409107577 RZGYXQJJDSATFS-YNMQQHPQSA-N 607.733 3.875 5 40 KHBB O=C(COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12623895 BELIDKJRAMKFIO-UHFFFAOYSA-N 522.480 3.846 5 40 KHBB O=c1/c(=C\c2ccc(O)c([N+](=O)[O-])c2)sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1 103791301 MDKWTSPVBSLCQG-ITIZVALFSA-N 526.530 3.841 5 40 KHBB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 105317058 QKTZKCBLZVCMRD-UHFFFAOYSA-N 531.038 3.644 5 40 KHBB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O 409160740 ZECOCJKZSPFCEU-OVCLIPMQSA-N 508.306 3.747 5 40 KHBB O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)C1(c2ccc(Cl)cc2)CCCC1 12071912 QXICUMLXNVZYAJ-UHFFFAOYSA-N 520.977 3.831 5 40 KHBB COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)c1 101215281 IYPKSYLBKIZAPC-VXNXHJTFSA-N 505.483 3.672 5 40 KHBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260929839 HKECBBGAVLPRAD-HOTGVXAUSA-N 559.472 4.000 5 40 KHBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(S(=O)(=O)NCc2ccccc2)cc1 3067170 COFSNEYCVWAFHH-UHFFFAOYSA-N 532.490 3.935 5 40 KHBB COc1ccc(OC)c(NC(=O)[C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 104003879 MGQMZQQGUACFSE-VNSJUHMKSA-N 540.532 3.641 5 40 KHBB COc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 223993597 LQAJMQJAFWNECV-UHFFFAOYSA-N 527.599 3.919 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260754555 QQTVRROHEWTRMO-OAHLLOKOSA-N 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SQHYLXCMPGKYBE-HSZRJFAPSA-N 560.673 3.626 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1 409201561 WITWAYHWQPGQCQ-ZDLGFXPLSA-N 502.346 3.979 5 40 KHBB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCCCC5)c([N+](=O)[O-])c4)cc3)nn12 105306223 FBCQOYZYBCOOLT-UHFFFAOYSA-N 536.643 3.864 5 40 KHBB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224496529 ZGTLVGZORJXSBM-FQEVSTJZSA-N 545.445 3.611 5 40 KHBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224687308 KOKJRTPRUNUTCD-OAQYLSRUSA-N 569.080 3.602 5 40 KHBB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224934183 IGUVBOSEXRVONH-INIZCTEOSA-N 559.472 3.920 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 408993331 DHZKEEQBLUAXEM-IBYCJETLSA-N 587.610 3.567 5 40 KHBB O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(C(=O)c2ccccc2)cc1 3009190 YSORGPPAVDUQCQ-UHFFFAOYSA-N 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@H]1c1ccccc1 1906499 MGUSCCPXVFAJDC-FCKOQQNDSA-N 515.547 3.967 5 40 KHBB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)C(C)C)cc1 35104868 LCBONZVHHHUBLU-OAQYLSRUSA-N 512.592 3.898 5 40 KHBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 100348787 PFJPBDXUNAEFCN-MVFCUBCPSA-N 536.924 3.820 5 40 KHBB O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101486074 YBOGDGXWQYJNPS-KYDPCDFDSA-N 553.962 3.788 5 40 KHBB CCOc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 102753166 PHDVXTXVVOLFOG-TZRRMPRUSA-N 505.483 3.759 5 40 KHBB O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[C@H](C(=O)c1ccncc1)[C@@H]1OC(=O)c2ccccc21 102943384 IYGRIYUTRPRIDT-GHTZIAJQSA-N 502.464 3.518 5 40 KHBB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cc(OC)ccc4[N+](=O)[O-])CC3=O)cc2)cc1 138869974 GRRYUCWQBAOYNO-KRWDZBQOSA-N 535.509 3.939 5 40 KHBB Nc1nc(S)c2ncn([C@@H]3O[C@H](COC(=O)c4ccc([N+](=O)[O-])cc4)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3OC(=O)c3ccc([N+](=O)[O-])cc3)c2n1 263607092 ROOCKCSKNKTVSV-VBHAUSMQSA-N 746.627 3.627 5 40 KHBB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 409023709 CVCLXRVPTKYVPU-UHFFFAOYSA-N 513.528 3.517 5 40 KHBB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N[C@H]2CCCS2(=O)=O)cc1 8386347 NNMLPWAYBUBPLF-JDCXBEBJSA-N 509.540 3.585 5 40 KHBB COc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)cc1[N+](=O)[O-] 8692764 NWTSANXRJJFFQZ-UHFFFAOYSA-N 525.967 3.535 5 40 KHBB aggregator O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 247348028 VJDFSXIVHQARBH-MRLUPLGUSA-N 523.501 3.639 5 40 KHBB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 408839877 CYGATWJJZHOMLD-JYWRCUDFSA-N 597.955 3.920 5 40 KHBB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c2=O)=N1 409038022 ULIKHOKZAPODIW-OFRYAGADSA-N 630.473 3.987 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@H]1c1ccc(OC)cc1OC 409094214 CBVXKYZWOCPFAP-ZDGAQAAHSA-N 619.681 3.665 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)Nc1ccc(N2CCOCC2)cc1 409139329 CSEDKUMTCUBQTO-UNOMPAQXSA-N 502.936 3.760 5 40 KHBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O 409242307 QLCJXPFPXJOAOE-UDWIEESQSA-N 532.509 3.722 5 40 KHBB COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN21 36315269 YEUCEGPXNWSFKT-QTZVNIFKSA-N 502.552 3.817 5 40 KHBB Cc1ccc(OCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1Cl 224125639 RHJHWMSQIMCESR-UHFFFAOYSA-N 503.964 3.947 5 40 KHBB CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)NC12CC3CC(CC(C3)C1)C2 408607616 TZWYHWNRNBAXEM-GQCTYLIASA-N 510.547 3.829 5 40 KHBB COc1ccccc1-n1c(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nnc(C)s1 100816739 RLOYCZNWWZHNPY-UHFFFAOYSA-N 575.032 3.658 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1 103862927 LXMCMQBSESTALT-YVVITCHPSA-N 527.558 3.549 5 40 KHBB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224617431 WJMHZBCAGPWJCB-QHCPKHFHSA-N 532.663 3.557 5 40 KHBB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c2=O)=N1 409032893 KGSRVBQEAIBVGF-QTTRZTASSA-N 627.119 3.985 5 40 KHBB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 2967523 CPQKIQGADWPQIP-PNZYDNNZSA-N 559.556 3.502 5 40 KHBB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c([N+](=O)[O-])c1 12659757 HZEKGRWTCBXHAC-UHFFFAOYSA-N 517.947 3.831 5 40 KHBB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN2CCOCC2)cc1 27016903 AFLHKXKIHZKSTC-LYBHJNIJSA-N 518.570 3.773 5 40 KHBB N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 101073075 VBNNHNNJKYBLJM-UHFFFAOYSA-N 521.396 3.772 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1c(OCC)ccc2ccccc12 103001501 KVELFBSXARFSJX-MXNGAVTRSA-N 540.576 3.765 5 40 KHBB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 223080757 ZOTKTIWGEXQDLR-SANMLTNESA-N 582.679 3.969 5 40 KHBB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 223568829 FXEKEBDTVNRLSP-JOCHJYFZSA-N 582.679 3.969 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)S(C)(=O)=O 408711456 YQVGQZSDIVPBHQ-UHFFFAOYSA-N 553.018 3.762 5 40 KHBB O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CSC2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 11852510 JQHOKQRKXFQKTF-UHFFFAOYSA-N 513.601 3.954 5 40 KHBB COc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 97948003 FZKUVMNYXOXDKH-UHFFFAOYSA-N 548.504 3.788 5 40 KHBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223482426 UJSDVQPCZFZHGW-AREMUKBSSA-N 570.643 3.585 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OCC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc2ccccc12 409044956 DUYZMHBNEXDODC-XSZPGNIMSA-N 559.600 3.964 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](CC(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101494052 LNDQSEORELOXCY-DXSIMJTGSA-N 549.587 3.983 5 40 KHBB CC[C@H](C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223986795 QQOXJKFVFMBFDQ-RBISFHTESA-N 596.706 3.924 5 40 KHBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 225665855 IQSISCCZERTWFB-UHFFFAOYSA-N 509.584 3.655 5 40 KHBB CC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)OC3(CCCCC3)OC2=O)[C@@H]2c3ccccc3C=NN12 229861032 JIGVEQQMTIIMLE-ZRBLBEILSA-N 503.511 3.787 5 40 KHBB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409147159 VIAFLSTZHLEXPD-UHFFFAOYSA-N 533.408 3.938 5 40 KHBB COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 409350122 XLGKWNRCDWTDTC-CXUHLZMHSA-N 539.307 3.883 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H](C)C(=O)N1CCc2ccccc21 25423037 KVFUBWWUGYCABJ-KRWDZBQOSA-N 509.540 3.839 5 40 KHBB COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(C)c(C)c3)cc3c(=O)n4cccc(C)c4nc32)cc1 100940491 ANXMQDHQSYVTIY-UHFFFAOYSA-N 514.607 3.944 5 40 KHBB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224496481 ZGTLVGZORJXSBM-HXUWFJFHSA-N 545.445 3.611 5 40 KHBB COc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc(I)c1OCc1ccccn1 409387541 IYTUYHOSCZUYPE-AATRIKPKSA-N 522.255 3.554 5 40 KHBB Cc1nc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1I 14275617 FDVLEUKFBYJMFH-UHFFFAOYSA-N 511.345 3.630 5 40 KHBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 60028789 UQBODEPTIBIESG-UHFFFAOYSA-N 567.605 3.625 5 40 KHBB COc1ccc(CNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCc3ccc(OC)c(OC)c3)c2=N)cc1 100754875 DQWMDBOZKSUERY-UHFFFAOYSA-N 553.619 3.636 5 40 KHBB biogenic COC(=O)c1c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)sc2c1CCC2 408630636 WBXMIQJJQPBIEI-UHFFFAOYSA-N 515.569 3.766 5 40 KHBB O=C(NN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl)c1ccccc1[N+](=O)[O-] 408685751 QFQUVNKSRCYUHY-PSDYNGCUSA-N 533.966 3.686 5 40 KHBB O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccc(Cl)cc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 408688681 WOHDZAMWWOBEAZ-UHFFFAOYSA-N 525.817 3.918 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409089538 JLDGCERYUIYBRU-KYSILRCISA-N 653.305 3.946 5 40 KHBB O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35263801 FCBIXOYOZNOANJ-UHFFFAOYSA-N 510.915 3.941 5 40 KHBB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)c([N+](=O)[O-])c5)c(=O)n42)c2ccccc2CC3)cc1 36046640 ZOSFNLCQNWCQIB-GVMLUORFSA-N 511.559 3.941 5 40 KHBB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)sc2c1CCCC2 103086479 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3.848 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224847599 GFZDWKDYYRXDDM-UHFFFAOYSA-N 502.637 3.752 5 40 KHBB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 225384005 ANHGZQZNTLGUFI-SFHVURJKSA-N 545.017 3.607 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225721328 SLTWRWXTAWEWQW-SFHVURJKSA-N 583.505 3.621 5 40 KHBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)c1 408770662 ZXJURKRFAQEJRL-ZFWDJNJRSA-N 570.583 3.519 5 40 KHBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c2=O)=N1 409038351 OLKOGTUMYGDLAJ-FCKOQQNDSA-N 515.547 3.967 5 40 KHBB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1[N+](=O)[O-] 8897002 RSYFGUAZHYGYBQ-UHFFFAOYSA-N 504.012 3.988 5 40 KHBB O=C(Cn1nnc(-c2ccccc2)n1)O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Br)c1ccccc1 102926701 NBTJFOIULYVVDU-NRFANRHFSA-N 537.330 3.934 5 40 KHBB 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CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222777830 MSHWUDLBBXWCBE-HNNXBMFYSA-N 525.996 3.959 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 408984194 IGJBGJAUUYPUFA-IYMWYRQMSA-N 618.462 3.582 5 40 KHBB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 409381070 DPLSEZOYHSTTLB-FGZHOGPDSA-N 506.467 3.686 5 40 KHBB O=C1[C@H]2C3C=CC(c4ccccc4)([C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31 8427544 BGGUXZNYTZCNFD-JUPWTUDRSA-N 564.510 3.552 5 40 KHBB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 408571443 BHMSYZSSZKZTJJ-UHFFFAOYSA-N 511.535 3.632 5 40 KHBB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1 103827823 JERYOSMSSVWYBB-YMSBRDKKSA-N 537.594 3.504 5 40 KHBB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 109029226 SFLHTXPCUMNOER-DHZHZOJOSA-N 540.602 3.592 5 40 KHBB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 205912495 RRTGQUREDKHMNV-RGVLZGJSSA-N 528.499 3.963 5 40 KHBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 408626091 LQYQGSXIGSNXGF-JXMROGBWSA-N 520.611 3.648 5 40 KHBB COc1ccc(S(=O)(=O)NNc2ccc(S(=O)(=O)c3ccc(C(C)C)cc3)cc2)cc1[N+](=O)[O-] 14359661 GFOVCWBPRXRQRV-UHFFFAOYSA-N 505.574 3.865 5 40 KHBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCc3ccccc3)c2=N)cc1OC 101099818 KFMUXASJGQWFJY-UHFFFAOYSA-N 537.620 3.669 5 40 KHBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 103863833 BUCWZBRNSOLOKZ-LMTOTAIGSA-N 541.585 3.852 5 40 KHBB CC(C)(C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224174696 AGMGTCVXDMGYMR-SANMLTNESA-N 566.680 3.916 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 409336809 WEKIIOFOTLGROD-ZSJKCPIUSA-N 575.599 3.984 5 40 KHBB O=C(CN1C(=O)S/C(=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)C1=O)N1CCc2ccccc2C1 409384681 FDNDEXBHMQQHMU-MFOYZWKCSA-N 518.345 3.684 5 40 KHBB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 1547205948 ADPMDMIGEWKQSZ-PSWVVNADSA-N 523.593 3.761 5 40 KHBB biogenic O=C(c1ccco1)N1CCN([C@H](c2ccc([N+](=O)[O-])cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 101052788 QGMYUIGQEJKVQG-LJQANCHMSA-N 520.527 3.805 5 40 KHBB CCc1cc(I)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112231812 ORVHOTDZIHROIK-UHFFFAOYSA-N 540.383 3.725 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408729270 DCYPWIYVWZUAIN-RWTNITNYSA-N 560.544 3.875 5 40 KHBB CSCC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 12980864 MWIWPZQFRCAXLJ-PABBZOGXSA-N 517.051 3.957 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc(C(F)(F)F)c1 38139212 FXNWMJADQYFOBC-HRZRVPHDSA-N 540.498 3.765 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409104520 FPRSADMUSARQBO-BLJGQIRFSA-N 619.681 3.670 5 40 KHBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc([N+](=O)[O-])c4)c(OC)c3)C2=O)o1 409400766 QSIVUXBZOAJBSP-GRSHGNNSSA-N 537.481 3.664 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccc(-c2ccccc2)cc1 11691107 MDYUUTXBCTVQOI-MXNGAVTRSA-N 522.561 3.880 5 40 KHBB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1 15391465 IZQZEWADPIZLAV-UHFFFAOYSA-N 508.921 3.913 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc2ccccc12 409044794 DIFOXWISUXOBPN-MGSPXPDISA-N 545.573 3.574 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)C(C)(C)Oc1ccc(Cl)cc1 103001525 QZOWMXXAMGZEHR-QLTSDVKISA-N 553.015 3.801 5 40 KHBB COc1ccc(OC)c(NC(=O)[C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)c1 104003863 MGQMZQQGUACFSE-BPHNFWMXSA-N 540.532 3.641 5 40 KHBB COc1ccc(OC)c(NC(=O)[C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N32)c1 104003870 MGQMZQQGUACFSE-URBBEOKESA-N 540.532 3.641 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408770018 RVQPVDMIDCIRPV-YMAYPHAPSA-N 730.331 3.796 5 40 KHBB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] 59331683 VDXSJAAFFYRZJF-UHFFFAOYSA-N 519.583 3.693 5 40 KHBB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 214653449 SXTRRNFGMDUKJY-UDWIEESQSA-N 547.973 3.731 5 40 KHBB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1 408653236 DQSUASRSWUDXFT-KRWDZBQOSA-N 505.483 3.931 5 40 KHBB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(C(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1 9499938 HDWVRWJRPPPQAN-UHFFFAOYSA-N 518.478 3.779 5 40 KHBB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225316468 IGPULJZCZJFKSN-VWLOTQADSA-N 574.700 3.934 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408823548 GABRJHRZKXUATD-PZDOZLBDSA-N 602.463 3.962 5 40 KHBB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OC)c([N+](=O)[O-])c4)c(=O)n32)c(OC)c1 408979411 QLFHZDSRJNAHSJ-SUAMDDGLSA-N 586.626 3.808 5 40 KHBB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 409141473 IABPQPNSAYHZSQ-UDWIEESQSA-N 592.424 3.840 5 40 KHBB O=C(NC(=S)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 105303879 RQLGXLNPOWEMDL-UHFFFAOYSA-N 533.010 3.984 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(OC(C)=O)cc3)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 253487261 HVXXGUUWVXSRDE-IKPAXAHWSA-N 553.527 3.801 5 40 KHBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cc(Cl)ccc3Cl)CC2)c([N+](=O)[O-])c1 408574433 QNXDEQIXWNBRJI-UHFFFAOYSA-N 511.387 3.915 5 40 KHBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2=O)=N1 409040813 YSPKSIVXWHPWED-WLGHQHAYSA-N 515.547 3.967 5 40 KHBB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222897658 YBFYRAPCBVKOBF-FQEVSTJZSA-N 603.097 3.966 5 40 KHBB Cc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 260907701 WULXUCZFJZWLRI-HHHXNRCGSA-N 566.680 3.834 5 40 KHBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 261014842 TZMPTVBUECBSNQ-GOSISDBHSA-N 581.091 3.889 5 40 KHBB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c([N+](=O)[O-])c5)C4)c3)C(=O)[C@H]2C1 408671333 UFAKXXZCNCHZOK-WTNAPCKOSA-N 503.511 3.707 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409047483 UNBLCQMMUNHJHC-JGAIACPSSA-N 677.688 3.926 5 40 KHBB CN(CCc1ccccc1)c1ncc(C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(CC2CCCC2)n1 585265795 UOMQTMDOIVNHPF-UHFFFAOYSA-N 523.615 3.915 5 40 KHBB COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 60028594 YPFSUBSFXMPRPF-UHFFFAOYSA-N 618.690 3.539 5 40 KHBB COc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 215996319 SVEPQFIZFZAXEC-UHFFFAOYSA-N 549.609 3.918 5 40 KHBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 409133057 MDOBYZJOUAPPJZ-UHFFFAOYSA-N 534.550 3.952 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 1759218 CVNJVLFGXJRSCB-RISWYLRJSA-N 573.583 3.892 5 40 KHBB O=C(OCc1cc(=O)oc2ccc3ccccc3c12)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3286580 ADAGOPSTWMIGGY-UHFFFAOYSA-N 513.955 3.978 5 40 KHBB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1 96021943 CXCTVEOALLFGIK-OJEAVSNDSA-N 504.351 3.623 5 40 KHBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N\C(=O)c1ccccc1OC 103629630 QSAPFSJNSULVIT-MXNGAVTRSA-N 522.561 3.818 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408730093 MZKIJFGKWYGTQX-ZFWDJNJRSA-N 620.596 3.892 5 40 KHBB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c([N+](=O)[O-])c1 409159403 ZXKCAYHGMGQJFH-NRFANRHFSA-N 512.592 3.898 5 40 KHBB COc1cccc(CCc2nc(N(C)CCc3ccccc3)ncc2C(=O)NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 585265726 RMIMYJULLLOYIZ-UHFFFAOYSA-N 575.647 3.976 5 40 KHBB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)cc2)no1 12549244 LQEFZNJMNAQAIJ-UHFFFAOYSA-N 500.423 3.641 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 59247791 FTIYBULDDYTXGW-ZFWDJNJRSA-N 589.582 3.704 5 40 KHBB COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c(=O)n4cccc(C)c4nc32)cc1 100758973 FNPLONDWPBNJSF-UHFFFAOYSA-N 567.646 3.678 5 40 KHBB biogenic CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc([N+](=O)[O-])cc3)c2=O)=N1 103827826 JERYOSMSSVWYBB-IGSWSUAKSA-N 537.594 3.504 5 40 KHBB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3n2)cc1 112233226 WRSCCGKBFLWSIL-UHFFFAOYSA-N 531.598 3.855 5 40 KHBB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225340394 MEGKTIJZUSSOIK-DEOSSOPVSA-N 590.699 3.634 5 40 KHBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225669217 SKIDEDWSIKXTKS-SFHVURJKSA-N 539.054 3.512 5 40 KHBB COc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)c(C)c3)CC2=O)c1 408641486 LXBIWFVBBDRVEE-INIZCTEOSA-N 515.478 3.671 5 40 KHBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409042513 YAOQBBURBPHCIJ-CWJUKMOQSA-N 647.662 3.917 5 40 KHBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409099975 SITAZTUJCPLFKE-MZANGIHLSA-N 646.751 3.976 5 40 KHBB C[C@@H](Nc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)ccc1[N+](=O)[O-])c1ccccc1 8444642 HFUMZXNELBHTQD-HXUWFJFHSA-N 585.708 3.601 5 40 KHBB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 35060396 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