smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1ccc([N+](=O)[O-])cc1Cl 22064878 MYZPOXVKJRUYEN-UHFFFAOYSA-N 435.267 4.707 5 50 IJBA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 1139970 ZOZQZVVNBNVCGN-XMSQKQJNSA-N 429.856 4.721 5 50 IJBA Cc1nn(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1Sc1ccc([N+](=O)[O-])cc1 2902509 ADNJREHMPIFDED-UHFFFAOYSA-N 443.353 4.943 5 50 IJBA O=C(Oc1ccc2ccccc2c1)c1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] 1136271 BOSMDIZCTCCIFZ-UHFFFAOYSA-N 433.441 4.800 5 50 IJBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)cc1 8816626 ZEUMDDDLRAEOBI-UHFFFAOYSA-N 444.535 4.520 5 50 IJBA O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1C(=O)NC1CCCCC1 16213792 MIODZKMXAJPIHX-UHFFFAOYSA-N 427.526 4.529 5 50 IJBA Cc1cccc(C2=NN(C(=O)CCN3CCC(C)CC3)[C@H](c3ccccc3[N+](=O)[O-])C2)c1 170618903 KMDGQKREIKXHLG-DEOSSOPVSA-N 434.540 4.703 5 50 IJBA O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1 498889574 GDHZWCJFYITSDB-MRXNPFEDSA-N 449.536 4.761 5 50 IJBA O=C(CCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Oc2ccccc2)cc1 2067949 RTXBYNNKOFMENL-UHFFFAOYSA-N 448.431 4.532 5 50 IJBA CC(C)(NC(=O)C[C@@](C)(C(=O)O)c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 1875323939 DEYJLPOKDNRMCI-HXUWFJFHSA-N 439.295 4.686 5 50 IJBA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12 9489268 WAUFYERFGGBLOA-ZOVQAKDCSA-N 438.483 4.864 5 50 IJBA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 2875901 YIMASMMUKCORIN-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA O=C(Nc1nnc(COc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1[N+](=O)[O-] 1131505 SHAHGNFPYHXTOH-UHFFFAOYSA-N 425.253 4.584 5 50 IJBA COc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 11852386 KMABNLRGQPGUPR-QHCPKHFHSA-N 446.532 4.829 5 50 IJBA COc1cc2c(=O)oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2c(OC)c1OC 941903 CHDPVPKGDSOSIQ-UHFFFAOYSA-N 440.835 4.845 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 25579140 RVTLAANSORGHHA-GBXCKJPGSA-N 431.448 4.854 5 50 IJBA O=C(CCc1nc(O)c2ccccc2n1)OCc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1 752214184 SNRUHCKQECYRRI-UHFFFAOYSA-N 445.431 4.712 5 50 IJBA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 17209541 UDCANTFWWZYEOR-HSZRJFAPSA-N 426.432 4.743 5 50 IJBA Cc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccc(Cl)cc2)cc1 1152481 GOAWBMRUTSTBBK-UHFFFAOYSA-N 430.869 4.592 5 50 IJBA CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14273315 VIHUATDMGWEOGM-CYBMUJFWSA-N 445.541 4.557 5 50 IJBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCC(C)C)cc1 25782222 AVWHCELVKJARDM-STZFKDTASA-N 447.491 4.706 5 50 IJBA CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1cccc(OC)c1 938651 XCZAIFPCCAQYJY-UHFFFAOYSA-N 426.450 4.761 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)c1 2506174 ZHMCHBUZSKDJOH-UHFFFAOYSA-N 434.408 4.624 5 50 IJBA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 843994 NFSTUYXGYJNVDP-UHFFFAOYSA-N 425.404 4.841 5 50 IJBA CC1(C)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2N1C(=O)c1ccc(F)cc1 971102 HSSHYXMBRXARCK-UHFFFAOYSA-N 433.439 4.706 5 50 IJBA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc([N+](=O)[O-])ccc3Cl)C2=O)cc1C 6858791 SRFLLEKEDDSMOS-RQZCQDPDSA-N 445.884 4.540 5 50 IJBA Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1NC(=O)c1sc2ccccc2c1Cl 4087966 DHNKRZBMJZOMEY-UHFFFAOYSA-N 431.901 4.860 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 245238467 POLBAVPERPZROH-UPVQGACJSA-N 431.448 4.854 5 50 IJBA O=[N+]([O-])c1cccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 2483811 YVIJKFVDRBZLBN-OAQYLSRUSA-N 426.519 4.698 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 16346460 KXWWOVUWAHFBJH-UHFFFAOYSA-N 436.255 4.799 5 50 IJBA O=C(NCc1c(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc2ccccc12)c1ccccc1 1228716 GACDOJVAYFPDOW-UHFFFAOYSA-N 426.428 4.897 5 50 IJBA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1 1167586 OIUSXAISOMKIAM-UHFFFAOYSA-N 437.843 4.551 5 50 IJBA Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)sc2c1 1179672 BMQZACYYCVFION-UHFFFAOYSA-N 425.491 4.981 5 50 IJBA C[C@H](Nc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9601717 GGKIEUNWEIBVGO-SFHVURJKSA-N 448.498 4.869 5 50 IJBA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2[N+](=O)[O-])cc1 15686201 ZLELDTKPGQQIDQ-UHFFFAOYSA-N 434.492 4.967 5 50 IJBA C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H](N(C)Cc2ccccc2)CC1 229901328 XXLFZYIEKRLHSY-PKOBYXMFSA-N 444.963 4.562 5 50 IJBA Cc1cc(I)ccc1NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 1155109 LFESLULIWFJDTL-XVNBXDOJSA-N 442.640 4.813 5 50 IJBA O=[N+]([O-])c1ccccc1[C@H]1CC(c2cccc(Cl)c2)=NN1S(=O)(=O)c1ccccc1 225782138 IYMSDXRYFLUUEC-OAQYLSRUSA-N 441.896 4.788 5 50 IJBA CC[C@@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C(=O)Nc1ccc(Cl)cc1 1142484 DSTILZBZUSNLLR-MRXNPFEDSA-N 431.905 4.553 5 50 IJBA Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 8855061 MBXPUQWRDGAOTO-UHFFFAOYSA-N 425.872 4.779 5 50 IJBA O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 786417 JUSSLERJFWVVGD-UHFFFAOYSA-N 449.282 4.950 5 50 IJBA Cc1ccc2cc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccc(C)nc3c2n1 100015616 YMWCRDXLDDCILP-UHFFFAOYSA-N 434.368 4.868 5 50 IJBA CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=S)cc1 9295893 AMDGRRXJCMNIFY-AQTBWJFISA-N 435.461 4.516 5 50 IJBA CC(=O)c1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(C)cc2)cc1 12656363 JURWZLXMDYVJFY-HAHDFKILSA-N 443.459 4.515 5 50 IJBA Cc1c(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)oc2ccccc12 2814329 HLCUQKJGTRSVLJ-UHFFFAOYSA-N 438.490 4.900 5 50 IJBA Cc1cc(-c2ccc(/C=c3\sc4nc5c(C)cc(C)cc5n4c3=O)o2)c(C)c([N+](=O)[O-])c1 2914976 PWSCHKIPOZDULO-NHDPSOOVSA-N 445.500 4.859 5 50 IJBA O=[N+]([O-])c1ccc2c(c1)[C@@H](N1CCOCC1)/C(=C/COc1ccc(Cl)cc1Cl)O2 19770580 WFVWTRNJTXQDJW-CHAWVXOGSA-N 437.279 4.630 5 50 IJBA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 15018351 IWULLRSECPFSET-SFHVURJKSA-N 425.470 4.548 5 50 IJBA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1[N+](=O)[O-] 2742832 VAANGYRGPORHLV-UHFFFAOYSA-N 429.816 4.745 5 50 IJBA C[C@@H](NC(=O)c1cc([N+](=O)[O-])ncc1Br)c1cc(F)c(Cl)cc1Cl 225501353 ZKTIEZYGEYEGMV-ZCFIWIBFSA-N 437.052 4.689 5 50 IJBA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] 2064390 OWLFTRNWHLUIAZ-UHFFFAOYSA-N 448.460 4.538 5 50 IJBA Cc1ccc(OCCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1C 2817943 WJJBDBWJQNXZCG-UHFFFAOYSA-N 428.432 4.518 5 50 IJBA Cc1ccccc1C1=N/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)C(=O)O1 2823658 GYDBHHBWFVHJRZ-FYJGNVAPSA-N 432.407 4.966 5 50 IJBA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1[N+](=O)[O-] 2985843 FXWKTBCMIOKXJE-UHFFFAOYSA-N 434.502 4.998 5 50 IJBA CC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc23)C1 8915692 IFFZOBNOQXBYGV-UHFFFAOYSA-N 448.884 4.950 5 50 IJBA O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 877571 STLROCJHRRQOKA-IBGZPJMESA-N 446.488 4.704 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1 16192798 NHTDJMFNKBCIMN-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NC[C@H]3CCCO3)nn12 632171 PCMVVRNXXSVMMW-MRXNPFEDSA-N 428.517 4.715 5 50 IJBA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 2381561 SFZOBIQWMMCMFE-QFIPXVFZSA-N 432.432 4.649 5 50 IJBA COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1[N+](=O)[O-] 12855356 DJUQQGUTNYCVMY-UHFFFAOYSA-N 431.242 4.780 5 50 IJBA O=C(Nc1ccccc1[N+](=O)[O-])c1ccccc1C(=O)OCC(Cl)=C(Cl)Cl 15635860 FFMDPWSTXPAELO-UHFFFAOYSA-N 429.643 4.889 5 50 IJBA COc1ccc(Cn2ccc3nc4ccn(CCC5=CCCCC5)c(=O)c4cc3c2=O)cc1 40398805 JRBSKSFJUSDIKF-UHFFFAOYSA-N 441.531 4.659 5 50 IJBA COc1ccc(NC(=O)c2c(NC(=O)c3ccc([N+](=O)[O-])cc3)sc3c2CCC3)cc1 1081041 DQBFECWIZHUQJP-UHFFFAOYSA-N 437.477 4.658 5 50 IJBA COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 25581564 MAMKIQCRECKRFS-XUZZJYLKSA-N 431.448 4.854 5 50 IJBA O=C(/C=C/c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1 9601734 FPFPABVBJFJLAB-SDNWHVSQSA-N 442.519 4.569 5 50 IJBA Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3c([N+](=O)[O-])c(C)nn3C)cc([N+](=O)[O-])c2)c1 2735575 VRWFWJJKVACGNW-UHFFFAOYSA-N 439.428 4.515 5 50 IJBA Cc1c(Cl)cccc1-c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1 8666731 WGSNYRFRQPLLKN-UHFFFAOYSA-N 425.872 4.779 5 50 IJBA aggregator Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)c([N+](=O)[O-])c3)C2=O)cc1C 9258958 ZUNMEZCQHZAWEA-RQZCQDPDSA-N 445.884 4.540 5 50 IJBA Nc1ccc(-c2nnc([C@@H]3Cc4ccccc4CN3Cc3ccccc3)o2)cc1[N+](=O)[O-] 1328415056 JSYJJFMSXPROAY-QFIPXVFZSA-N 427.464 4.527 5 50 IJBA O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 1775976010 IAIBFWFBGLUTNL-JCMHNJIXSA-N 436.427 4.792 5 50 IJBA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)cc2oc1=O 1122043 CAGNVRCBQRMAHG-UHFFFAOYSA-N 445.855 4.738 5 50 IJBA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1OC 8997567 WBDORKXGCLJCQM-UHFFFAOYSA-N 440.500 4.585 5 50 IJBA O=C(Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1)Nc1ccc(Cl)cc1Cl 8838310 KMIQOMCOZHBZDH-UHFFFAOYSA-N 440.268 4.976 5 50 IJBA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc([N+](=O)[O-])cc2)cc1 13381839 HCQKANYFIXITKJ-UHFFFAOYSA-N 434.492 4.967 5 50 IJBA CCOC(=O)c1cc2nc3ccccc3c-2n(-c2ccc([N+](=O)[O-])cc2)c1/C=C/N(C)C 13765993 SEYMYYHRLOLKRR-BUHFOSPRSA-N 430.464 4.748 5 50 IJBA O=C(OC[C@@]12[C@H]3c4ccccc4[C@@H]1[C@@H]2c1ccccc13)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 102187564 SQEJORIVXQHUOG-MNJSYXLPSA-N 428.400 4.686 5 50 IJBA O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1 8768830 BFJUMUOMZQQCQA-UHFFFAOYSA-N 443.503 4.942 5 50 IJBA Cc1cc(C)c(NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1NC(=O)c1ccccc1[N+](=O)[O-] 2820055 MIDKRBSIAIUPEO-UHFFFAOYSA-N 448.435 4.933 5 50 IJBA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] 1172979 VSOLUJUKVNYOIJ-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 9359233 NWTBFVZUIHEJGA-HSZRJFAPSA-N 426.432 4.743 5 50 IJBA CC(=O)c1ccc(NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(C)cc2)cc1 16267176 SFZUOYIOSRNGMN-HAHDFKILSA-N 443.459 4.515 5 50 IJBA Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n3c2c1 2916210 PHYWVVZKTGIKQV-NHDPSOOVSA-N 445.500 4.859 5 50 IJBA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1 13946274 MGXJPNBCUBOOAX-UHFFFAOYSA-N 444.491 4.629 5 50 IJBA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 1174747 ZWMJMENMNAPIKA-UHFFFAOYSA-N 431.477 4.573 5 50 IJBA O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1Cc1ccccc1)c1ccccc1 2836287 CLOQEJBTWYMJNT-UHFFFAOYSA-N 430.489 4.877 5 50 IJBA Cc1cc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c(C)c([N+](=O)[O-])c1 6459141 XUYTUGJCFDUPGA-JJFYIABZSA-N 445.500 4.859 5 50 IJBA O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C(F)(F)F)c1 169811130 VAMNWUFDCBOFNZ-UHFFFAOYSA-N 430.404 4.581 5 50 IJBA COc1ccccc1-c1c(C)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2c1=O 1123694 LUZMGRRYBOISMX-UHFFFAOYSA-N 431.400 4.904 5 50 IJBA biogenic O=C(Nc1ccccc1I)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 12042236 XYBPUVRYSNBSMC-UHFFFAOYSA-N 434.189 4.712 5 50 IJBA O=C(c1ccc([N+](=O)[O-])cc1)C(CN1CC2CCC(CC2)C1)CN1CC2CCC(CC2)C1 71770306 MDDAITPRPQBVCA-UHFFFAOYSA-N 439.600 4.638 5 50 IJBA Cc1c(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cccc1[N+](=O)[O-] 1183374 WJYONTKNTFNRHI-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 1185263 VEWSTYYLACKIFH-UHFFFAOYSA-N 440.477 4.826 5 50 IJBA Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 106878660 KJADFMUGEJMBLG-UHFFFAOYSA-N 437.368 4.716 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2ccccc2)cc1OC 239433617 YEGNFTUGWCJALS-RDPSFJRHSA-N 431.448 4.854 5 50 IJBA CC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 3131459 ZQHFXYHTFUMZCG-UHFFFAOYSA-N 443.415 4.780 5 50 IJBA COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1[N+](=O)[O-] 1210773 XOWYCJXLIQDTKB-UHFFFAOYSA-N 433.420 4.986 5 50 IJBA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)[C@H]3c1ccc([N+](=O)[O-])cc1 12371456 TXMKZFJLSHIOGC-SANMLTNESA-N 441.487 4.802 5 50 IJBA CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3n2)cc1 1215965 HNJGVOPOZBTKMM-UHFFFAOYSA-N 437.843 4.633 5 50 IJBA Cc1ccc(S(=O)(=O)N2CCS[C@@H]2c2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-] 8834520 FMNBDAHCILRHNB-JOCHJYFZSA-N 440.546 4.591 5 50 IJBA Cc1cc([N+](=O)[O-])ccc1NC(=O)N(C)CCOC(=O)Nc1ccc(Cl)c(Cl)c1 19861652 BSSKBPSJPGXYCV-UHFFFAOYSA-N 441.271 4.922 5 50 IJBA O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cc([N+](=O)[O-])ccc1Cl 2983405 ORHOSZJHKWKAOY-UHFFFAOYSA-N 442.699 4.813 5 50 IJBA CCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12 2998945 DDWRSVSCGOLCJP-QFIPXVFZSA-N 445.471 4.947 5 50 IJBA C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9601732 UKUVXBWMMSYOPQ-LJQANCHMSA-N 430.508 4.730 5 50 IJBA CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 1435124670 KYKOOUWXCJHWHI-QFIPXVFZSA-N 449.463 4.683 5 50 IJBA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 7017960 VDMYBDYIJYJULQ-BOPFTXTBSA-N 439.221 4.962 5 50 IJBA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 15821446 AWBHIAZBGKMSNQ-UHFFFAOYSA-N 435.911 4.729 5 50 IJBA O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccccc1 95682013 PTLJHQKGVXRBRF-UHFFFAOYSA-N 434.320 4.889 5 50 IJBA Cc1ccnc(/N=c2\scc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccc([N+](=O)[O-])cc2)c1 104272936 LUVJAOMTMLVBRB-LNVKXUELSA-N 433.449 4.958 5 50 IJBA CC(C)(C)NC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 2461554 WSUIEIHMWWOIEO-HKWRFOASSA-N 433.464 4.540 5 50 IJBA COc1ccc(N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 6136542 DPLOPMLYOFNCMQ-HNNXBMFYSA-N 448.690 4.638 5 50 IJBA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)c1 16115378 PPDZULCDUONBAO-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA CCn1c(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2cc([N+](=O)[O-])ccc21 169551292 METDGCANNTXNKA-UHFFFAOYSA-N 436.493 4.741 5 50 IJBA O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1134089 QHQDCSUOICNKAT-UHFFFAOYSA-N 445.475 4.878 5 50 IJBA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 4045093 WJRTZZALFDZGOO-HSZRJFAPSA-N 433.533 4.777 5 50 IJBA COc1ccc(C(=O)Nc2cccc(C(=O)OCc3ccc([N+](=O)[O-])cc3Cl)c2)cc1 16426647 QRFSADWHCSLUJR-UHFFFAOYSA-N 440.839 4.866 5 50 IJBA O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(N3CCOCC3)nn12 632178 XNXVURNZBROOIL-UHFFFAOYSA-N 448.935 4.614 5 50 IJBA CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 8927606 IBTXYTZJSBJBFT-KNEUKCCGSA-N 440.588 4.670 5 50 IJBA COc1ccccc1-n1c(SCc2ccc(OC)c([N+](=O)[O-])c2)nc2ccccc2c1=O 2862836 ADJSBWZUBCXFAL-UHFFFAOYSA-N 449.488 4.603 5 50 IJBA Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])c(C)cc5C)o4)c(=O)n3c2c1 2920977 HXBARQXCRZHVQJ-FBHDLOMBSA-N 445.500 4.859 5 50 IJBA COc1cccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OC(C)C 13546579 AVABCTBLPQZSTA-WOJGMQOQSA-N 428.466 4.627 5 50 IJBA COc1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c([N+](=O)[O-])c1 4289931 XBEONOUZBUACMR-UHFFFAOYSA-N 437.290 4.681 5 50 IJBA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 1166892 BLAVMFNKLNLTHG-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1c2ccccc2Sc2ccccc21 16448730 FDHYRSOPVZSFEN-UHFFFAOYSA-N 433.489 4.875 5 50 IJBA O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1cccc2c(Br)cccc12 1180664 SUQZTLBNKCCMKY-UHFFFAOYSA-N 448.273 4.776 5 50 IJBA Cc1cc2nn(-c3ccc(C(C)C)cc3)nc2cc1NC(=O)COc1ccccc1[N+](=O)[O-] 1067131 YTVAFXTYTCMFGU-UHFFFAOYSA-N 445.479 4.778 5 50 IJBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(I)cc1Cl 22170938 AGOAFIJNBGBARA-QPJJXVBHSA-N 428.613 4.505 5 50 IJBA CCOc1ccccc1N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 3613375 IBDPJIRXIOMYLB-UHFFFAOYSA-N 445.928 4.824 5 50 IJBA O=c1c2ccccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Br)cc1 4142496 HWEPYOVJPOTCIB-PKNBQFBNSA-N 438.237 4.820 5 50 IJBA O=C(Nc1ccccc1Cl)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2767699 ODFYNUFXQHQOOB-UHFFFAOYSA-N 435.665 4.508 5 50 IJBA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 681626 VBBUKZZQJHHMSU-UHFFFAOYSA-N 440.477 4.690 5 50 IJBA CCCCOC(=O)c1c(N)n(-c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12 3321838 WWMFWBBAVRIYJJ-UHFFFAOYSA-N 439.859 4.674 5 50 IJBA COC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 675838 PRFJTOBMEQTZGK-UHFFFAOYSA-N 440.477 4.988 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 854815 MWAIUKVEKPLLRR-HSZRJFAPSA-N 445.475 4.605 5 50 IJBA COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1ccccc1Cl 1108216 CKJUNLMBEMEDKK-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1[N+](=O)[O-] 2881854 DMAAYCRHXUJKAQ-UHFFFAOYSA-N 431.404 4.854 5 50 IJBA CC(C)c1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccn2)c2cccc([N+](=O)[O-])c2)cc1 3132360 AMCLPPDMIOIJJN-HSZRJFAPSA-N 438.505 4.901 5 50 IJBA Cc1nn(Cc2cccc(C(=O)NCc3c[nH]c4ccc(Cl)cc34)c2)c(C)c1[N+](=O)[O-] 653387 PRVQUCKHKVASKZ-UHFFFAOYSA-N 437.887 4.521 5 50 IJBA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3n2)cc1 15768905 SMFWBHMPJQWTCE-UHFFFAOYSA-N 437.843 4.551 5 50 IJBA COc1ccc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)c([N+](=O)[O-])c1 13643220 HIEGKQHUCKCJTG-UHFFFAOYSA-N 446.488 4.944 5 50 IJBA O=C(OC[C@]12[C@@H]3c4ccccc4[C@@H]1c1ccccc1[C@@H]32)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 257358291 SQEJORIVXQHUOG-QQHARNDCSA-N 428.400 4.686 5 50 IJBA O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1cc(C(F)(F)F)ccc1Cl 13081119 RPCLKICVOOQLHU-UHFFFAOYSA-N 430.795 4.874 5 50 IJBA O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cc(I)ccc1Cl 1150693 YJJBZEZMJUDZDK-UHFFFAOYSA-N 437.020 4.759 5 50 IJBA O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1ccc(Cl)c([N+](=O)[O-])c1 2830629 XLVXTYSKKHILNB-UHFFFAOYSA-N 445.884 4.574 5 50 IJBA COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)ccc3o2)cc1OC 2978393 SCECTXYFKDDNLX-UHFFFAOYSA-N 433.420 4.981 5 50 IJBA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 675540 GZZLPOSGIIQTAO-IBGZPJMESA-N 433.449 4.932 5 50 IJBA O=C(Nc1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1)c1ccc(Br)cc1 1196755 YZBXGACNGYWMRN-UHFFFAOYSA-N 441.237 4.829 5 50 IJBA O=C(C[S@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1Cl 16319562 ZGMJBCNXIOGFRQ-HHHXNRCGSA-N 442.198 4.634 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(C)cc3C)cc12 19800385 PGPYMFNMCRYAEV-UHFFFAOYSA-N 443.459 4.934 5 50 IJBA Cc1ccc2oc3cc(NCCCN(C)C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1 100429535 KSDYVAMLNDHYDI-UHFFFAOYSA-N 427.504 4.613 5 50 IJBA Cc1c([N+](=O)[O-])ccc2cc(C(=O)NC3(c4ccc(Br)cc4)CC(F)C3)[nH]c12 2325851245 UCSLLHMWUWTHPN-UHFFFAOYSA-N 446.276 4.904 5 50 IJBA O=C(Nc1ccc(I)cc1Cl)c1ccc(Cl)c([N+](=O)[O-])c1 1218386 STGRYRZYXNOENH-UHFFFAOYSA-N 437.020 4.759 5 50 IJBA CC(=O)Oc1c(/C=C/c2ccc3cccc(OC(C)=O)c3n2)cc(Cl)cc1[N+](=O)[O-] 12380046 TXQGBMMHHIIYDI-VQHVLOKHSA-N 426.812 4.817 5 50 IJBA C[C@H](NC(=O)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)[C@@H]1Oc2ccccc2[C@@H]1C 444225489 LHOFRRCCYWUTIG-LUFVGAHGSA-N 434.442 4.643 5 50 IJBA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2[N+](=O)[O-])c1 13304919 AWXPTSZOCLLILH-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA COc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC 1218452 DHNNLEVUIKFPQW-NRFANRHFSA-N 431.448 4.604 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1C 2506215 YWCUINKCKLMEKV-UHFFFAOYSA-N 434.408 4.624 5 50 IJBA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccccc3n2)o1 14667174 NHCBDFRDURRNGW-UHFFFAOYSA-N 442.475 4.674 5 50 IJBA C[C@H](NC(=O)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)[C@H]1Oc2ccccc2[C@@H]1C 444225495 LHOFRRCCYWUTIG-ORPWPGRKSA-N 434.442 4.643 5 50 IJBA Cc1c(OC(=O)CCCNC(=O)OCc2ccccc2)ccc2c1oc(=O)c1ccccc12 2999711 YFQZMXLXHDBMFX-UHFFFAOYSA-N 445.471 4.867 5 50 IJBA Cc1nn(Cc2ccc(-c3n[nH]c(=S)n3CCc3ccccc3)cc2)c(C)c1[N+](=O)[O-] 2793631 YNERATCDTOUFOF-UHFFFAOYSA-N 434.525 4.620 5 50 IJBA O=[N+]([O-])c1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCCC6)o2)cc1 2788134 IZUUXRRLKFTAFN-UHFFFAOYSA-N 447.476 4.965 5 50 IJBA CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12 2998946 DDWRSVSCGOLCJP-JOCHJYFZSA-N 445.471 4.947 5 50 IJBA COc1ccc(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1Br 9317669 NNDJQRDUWRTPMK-UHFFFAOYSA-N 434.271 4.742 5 50 IJBA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 9892104 CNEIWLOTRYFMNA-RMKNXTFCSA-N 444.925 4.898 5 50 IJBA COc1ccc(NC2=C[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(OC)cc3)C2=O)cc1 100331032 KCERKWZRCYBBQU-QHCPKHFHSA-N 431.448 4.696 5 50 IJBA O=[N+]([O-])c1ccc(CCN[C@@H](Cc2ccccn2)c2ccc(Br)cc2)cc1 170670032 FIMXBXYDWKPKNM-NRFANRHFSA-N 426.314 4.868 5 50 IJBA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1C 15856422 LYPZZPLXXZVMPZ-UHFFFAOYSA-N 447.476 4.542 5 50 IJBA O=C(OCC12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 105026595 SQEJORIVXQHUOG-VCUAKTQDSA-N 428.400 4.686 5 50 IJBA COc1ccc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1 9933535 CCWVGYSJEMHWMT-UHFFFAOYSA-N 447.535 4.500 5 50 IJBA Cc1ccc(OCc2ccc(C(=O)Nc3ccc(Cn4cccn4)cc3)o2)c([N+](=O)[O-])c1 1012090 AMPLDTQJIOPFKJ-UHFFFAOYSA-N 432.436 4.572 5 50 IJBA O=C(CCc1ccccc1)Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1 2998208 BXVFXAVGHNBCHK-UHFFFAOYSA-N 434.930 4.963 5 50 IJBA Cc1c(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cccc1[N+](=O)[O-] 2847814 AHIYMDJLDYHGLU-UHFFFAOYSA-N 432.914 4.807 5 50 IJBA Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)c([N+](=O)[O-])cc1[N+](=O)[O-] 8767798 CCBQVDRBUZKSCE-UHFFFAOYSA-N 434.408 4.624 5 50 IJBA Cc1cccc(C2=NN(C(=O)CCN3CCC[C@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 170619400 UDGIZZYVUDTVBX-YADARESESA-N 434.540 4.703 5 50 IJBA CCOC(=O)c1c(C)n(C[C@@H](O)c2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 896350 HIJHYCPFDGELSB-OAQYLSRUSA-N 434.448 4.627 5 50 IJBA NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cc(Cl)ccc1[N+](=O)[O-] 2762978 GWDSHMFCVFACFV-UHFFFAOYSA-N 436.276 4.981 5 50 IJBA CCOC(=O)c1sc2nc3c4ccccc4c(-c4ccc(C)cc4)nn3c(=O)c2c1C 947679 JEFXAYWEVQBBNU-UHFFFAOYSA-N 429.501 4.918 5 50 IJBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(Br)cc(Cc2ccccc2)c1O 25560471 PVNVTBMCGQUNNY-UHFFFAOYSA-N 427.254 4.906 5 50 IJBA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 1109128 UNGBVKGHDJNZCT-UHFFFAOYSA-N 426.432 4.902 5 50 IJBA Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1[N+](=O)[O-] 1173979 WXNNIVUDKXFMLE-UHFFFAOYSA-N 432.933 4.674 5 50 IJBA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1[N+](=O)[O-] 1217285 WXGHLHUNKLQLHA-UHFFFAOYSA-N 431.452 4.597 5 50 IJBA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 2101703 NHRNHARLCNCTSJ-UHFFFAOYSA-N 441.421 4.579 5 50 IJBA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cccc(OC(=O)c2cccc([N+](=O)[O-])c2)c1 2953124 PBDUKOBKVINTNE-JAIQZWGSSA-N 448.818 4.812 5 50 IJBA COc1ccc(NC2=C[C@H](c3cccc([N+](=O)[O-])c3)N(c3ccc(OC)cc3)C2=O)cc1 100705427 HPPHFUFOTKNXSL-HSZRJFAPSA-N 431.448 4.696 5 50 IJBA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3C[N@@+]2(C)C1 252441080 DRDMQVSMQHFVGE-OPLYEMHNSA-N 430.697 4.708 5 50 IJBA COc1ccc(C2=NN3[C@H](c4cccc([N+](=O)[O-])c4)Oc4ccc(OC)cc4[C@H]3C2)cc1 245238468 POLBAVPERPZROH-VWNXMTODSA-N 431.448 4.854 5 50 IJBA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc([N+](=O)[O-])cc1 878049 MNMTXPXPOILXEL-UHFFFAOYSA-N 436.424 4.669 5 50 IJBA O=C(CCc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)NCc1cccs1 2916460 NMEJWCSZJWQGDG-UHFFFAOYSA-N 427.438 4.606 5 50 IJBA C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1sccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 12380749 LRKVGEGFJVAWES-NSHDSACASA-N 447.419 4.593 5 50 IJBA NC(=O)c1c(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCCC2 2884294 CGFUTKSYKJEJMY-UHFFFAOYSA-N 425.466 4.536 5 50 IJBA O=[N+]([O-])c1ccccc1NCCCOCCCCOCCCNc1ccccc1[N+](=O)[O-] 44124707 ROUMSOYBORKCLI-UHFFFAOYSA-N 446.504 4.621 5 50 IJBA COc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC 1218451 DHNNLEVUIKFPQW-OAQYLSRUSA-N 431.448 4.604 5 50 IJBA C[C@@H](Nc1cc(N2CCN(C(=O)c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9601718 GGKIEUNWEIBVGO-GOSISDBHSA-N 448.498 4.869 5 50 IJBA O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)Nc1cccc([N+](=O)[O-])c1 1140594 IFYDPBSNMBQUMA-UHFFFAOYSA-N 445.504 4.632 5 50 IJBA COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1 1170999 IARXSFXZSPBVFE-UHFFFAOYSA-N 442.427 4.858 5 50 IJBA Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(-c2ccccc2)o1 8855068 WIDIIRIUQONZCP-UHFFFAOYSA-N 425.872 4.779 5 50 IJBA COc1ccc(C2=NN3[C@H](c4cccc([N+](=O)[O-])c4)Oc4ccc([N+](=O)[O-])cc4[C@H]3C2)cc1 239306172 GNCOKQSONDGTHH-GGAORHGYSA-N 446.419 4.754 5 50 IJBA O=C(COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1 990454 SSDGGRDKXCUSRO-UHFFFAOYSA-N 438.823 4.540 5 50 IJBA C[C@@H](Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 224057073 BKGQDHJNBGUGPK-UIKRSYCCSA-N 429.395 4.654 5 50 IJBA Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2cccc(Cl)c2)cc1 22135332 SLSQYMISHPHQPZ-FYJGNVAPSA-N 435.867 4.966 5 50 IJBA CCOC(=O)c1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc2c1CCCC2 4122624 JKMQIXBNODOYCK-UHFFFAOYSA-N 443.525 4.564 5 50 IJBA Cc1c([N+](=O)[O-])cc(C(=O)Nc2cc(C(F)(F)F)ccc2Br)cc1[N+](=O)[O-] 3001699 YBUCSIZRWWXJFL-UHFFFAOYSA-N 448.151 4.845 5 50 IJBA C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-])c1ccccc1 4091549 VEGDOOJKBWKRER-SFHVURJKSA-N 448.498 4.869 5 50 IJBA O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 1194730 WWJZMYCFWHTHJT-WJDWOHSUSA-N 439.221 4.962 5 50 IJBA O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 1775975818 GHOBOTVFZLRUFW-JCMHNJIXSA-N 436.427 4.792 5 50 IJBA O=C(Nc1ccc(OCCn2ccnc2)cc1)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1 2325749389 OGQSOQMQBHBEEZ-UHFFFAOYSA-N 444.447 4.915 5 50 IJBA CN(C(=O)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 12649181 QJQZJSFCGZADEF-UHFFFAOYSA-N 438.572 4.757 5 50 IJBA COC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc(C)c1-c1ccc(OC)cc1 685834 IAOXGRRPJWQQSX-UHFFFAOYSA-N 426.450 4.679 5 50 IJBA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 9489267 WAUFYERFGGBLOA-AYIBLLACSA-N 438.483 4.864 5 50 IJBA COc1ccccc1C(=O)Nc1nnc(SCc2c(Cl)cccc2[N+](=O)[O-])s1 1897642 OAUWNTKSQPNGKO-UHFFFAOYSA-N 436.902 4.653 5 50 IJBA Cc1c(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)oc2ccc(Cl)cc12 15821226 DCCLGOFVYSMESH-UHFFFAOYSA-N 434.279 4.919 5 50 IJBA C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc32)C1 55551760 RATKLJABTDIZDC-QGZVFWFLSA-N 441.491 4.774 5 50 IJBA COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc([N+](=O)[O-])cc2)c1 248245960 MAMKIQCRECKRFS-URXFXBBRSA-N 431.448 4.854 5 50 IJBA O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12 652368 NIHJQLQPSZDXKP-UHFFFAOYSA-N 428.473 4.937 5 50 IJBA Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\N=C(c3ccccc3)OC2=O)c1 2983575 NWIVQNLURKRJGZ-JWGURIENSA-N 444.443 4.706 5 50 IJBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)o1 16361563 QWMKYUVIANYSBZ-UHFFFAOYSA-N 442.497 4.719 5 50 IJBA COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 676221 FBPOTXYGAHLBOQ-UHFFFAOYSA-N 430.869 4.945 5 50 IJBA O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1Cl 1215396 AREPQPMRNKCHGZ-UHFFFAOYSA-N 428.235 4.888 5 50 IJBA O=C(O)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C(=O)O)c1 25784175 LJCGOJGXDKKLKN-UHFFFAOYSA-N 445.210 4.974 5 50 IJBA C[C@@H](Nc1cc(N2CCN(C(=O)c3ccccc3F)CC2)ccc1[N+](=O)[O-])c1ccccc1 4091554 VEGDOOJKBWKRER-GOSISDBHSA-N 448.498 4.869 5 50 IJBA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1[N+](=O)[O-] 2585896 DRESTDPDCGPKNI-NRFANRHFSA-N 432.432 4.649 5 50 IJBA in-vitro COc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1Br 2929684 NIWJHIOFMVSQSW-CXUHLZMHSA-N 449.282 4.602 5 50 IJBA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 2871452 YZBJWACTONYMGD-UHFFFAOYSA-N 444.495 4.736 5 50 IJBA O=C(NCCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F)c1cc(F)c(F)cc1Cl 8816318 PKXVUEXTWZVDDE-UHFFFAOYSA-N 437.752 4.777 5 50 IJBA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])ccc2o1 1172265 AAICTFUMJWYWSU-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA Cc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)c1 8687305 MRRPZMLOSSTMBR-LDADJPATSA-N 425.828 4.559 5 50 IJBA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc([N+](=O)[O-])cc1 9439923 MKYLSMIUVLZVOY-UHFFFAOYSA-N 443.488 4.845 5 50 IJBA COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1 1171026 INRHYVOTERBSLR-UHFFFAOYSA-N 442.427 4.858 5 50 IJBA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Br)c([N+](=O)[O-])c1 1173394 GFUNLAPXLRUASA-UHFFFAOYSA-N 433.041 4.704 5 50 IJBA Cc1ccc(-c2nn3c4ccc(NC(=O)Cn5ccnc5)cc4nc3c3ccccc23)cc1 1297626 CTIWTDACUSIQMK-UHFFFAOYSA-N 432.487 4.846 5 50 IJBA COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 2848143 SIUZTKHAGKLSDX-UHFFFAOYSA-N 437.290 4.681 5 50 IJBA O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCCC3)c2)CC1 9971831 YMPJKZRQVANXOQ-UHFFFAOYSA-N 442.947 4.591 5 50 IJBA O=C(COc1cc(O)c2c(=O)c3ccccc3oc2c1)c1ccc(Br)cc1 8789623 VFELUOCMRWUEOW-UHFFFAOYSA-N 425.234 4.676 5 50 IJBA biogenic CC(C)(C)c1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)NCc2ccco2)cc1 12381669 IROHBIFHJCLIAB-JCMHNJIXSA-N 447.491 4.573 5 50 IJBA Cc1c(C(=O)NCCSc2ccc([N+](=O)[O-])cc2)oc2ccc(Br)cc12 1857800607 JGTYDXPFUXPECG-UHFFFAOYSA-N 435.299 4.934 5 50 IJBA Cc1c(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] 2067706 GSBPZCLTUSQBEO-UHFFFAOYSA-N 430.376 4.641 5 50 IJBA O=C1C[C@H](c2ccccc2[N+](=O)[O-])c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263588872 ZJBUJNBEQMCGIO-MRXNPFEDSA-N 431.375 4.948 5 50 IJBA O=C1c2cccc([N+](=O)[O-])c2C(=O)N1c1ccc(Oc2ccc(Br)cc2)cc1 1139141 RQVNALMPIZIGAX-UHFFFAOYSA-N 439.221 4.950 5 50 IJBA COc1ccc(NC2=C[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccc(OC)cc3)C2=O)cc1 100705431 HPPHFUFOTKNXSL-QHCPKHFHSA-N 431.448 4.696 5 50 IJBA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc32)C1 55551759 RATKLJABTDIZDC-KRWDZBQOSA-N 441.491 4.774 5 50 IJBA COc1ccc([C@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=S)NCc2ccccc2)cc1 252488731 IXRPSOSLEMKDGL-HSZRJFAPSA-N 446.532 4.829 5 50 IJBA COc1cc(C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)ccc1OC(C)=O 1074560 ISLCUMBXTLHZIX-UHFFFAOYSA-N 438.461 4.932 5 50 IJBA Cc1ccccc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc([N+](=O)[O-])c2)c1 1196850 ALPNYQHYIXKHFC-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA O=C(NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1)Oc1ccccc1[N+](=O)[O-] 1470873 YWVKYBBDASYNSE-UHFFFAOYSA-N 439.129 4.678 5 50 IJBA COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2102244 LZMMZKXQXPNGDQ-UHFFFAOYSA-N 441.421 4.579 5 50 IJBA O=C(Nc1ccc(NC(=O)c2cccc(Br)c2)cc1)c1ccc([N+](=O)[O-])cc1 16662569 FHNGDLTXBZQWPV-UHFFFAOYSA-N 440.253 4.862 5 50 IJBA COc1cc2ccc3c(CCN(C)C(=O)C(C)C)cc(OC)c(OC)c3c2cc1OC 263585926 NXUSIZINOMMVDV-UHFFFAOYSA-N 425.525 4.684 5 50 IJBA biogenic O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1cccc2c(Br)cccc12 4091585 WHHSSFZYMZKYMO-UHFFFAOYSA-N 430.283 4.637 5 50 IJBA O=[N+]([O-])c1ccc(Nc2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 17465965 CMNWVSMJEYBPCQ-UHFFFAOYSA-N 441.312 4.855 5 50 IJBA O=C(Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)cc1 1209627 GKTAYEFAXWUMIL-UHFFFAOYSA-N 440.253 4.862 5 50 IJBA Cc1nnc2sc(-c3cccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)c3)nn12 2862140 NIPZPPPOZMTILT-UHFFFAOYSA-N 446.448 4.582 5 50 IJBA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])c3)nc2c1 1173210 WXHQZTDNYQFNQS-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA COC(=O)c1c(NC(=S)Nc2ccc([N+](=O)[O-])cn2)sc(C)c1-c1ccccc1 13838352 YDONKAUQSKZOFG-UHFFFAOYSA-N 428.495 4.622 5 50 IJBA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1 15822566 OJVAAKINWQYCLJ-UHFFFAOYSA-N 447.476 4.542 5 50 IJBA C[C@H](NC(=O)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)[C@H]1Oc2ccccc2[C@H]1C 444225501 LHOFRRCCYWUTIG-VXMWWYGOSA-N 434.442 4.643 5 50 IJBA COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2 716121 HEZSEVAJPMMFHQ-HSZRJFAPSA-N 436.439 4.539 5 50 IJBA Cc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(C)n1-c1cccnc1 6429417 JAGSFOKAXBDAGM-RGVLZGJSSA-N 434.477 4.634 5 50 IJBA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 9262333 VKYGGEAXRFXTIL-GZTJUZNOSA-N 439.811 4.614 5 50 IJBA COc1ccc(C(=O)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)cc1[N+](=O)[O-] 1207946 OZHYKTXSFSVECQ-UHFFFAOYSA-N 439.431 4.743 5 50 IJBA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 12428822 FVNLDTHJLDHLPV-UHFFFAOYSA-N 429.436 4.651 5 50 IJBA COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O 13941964 MJUDFZQXZJPCBJ-CXUHLZMHSA-N 449.282 4.602 5 50 IJBA O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc2ccccc12 8450922 WHMZYYLJLWQPMR-UHFFFAOYSA-N 428.473 4.937 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccc2ccccc2c1Br 16382083 ZBBHPNPUJXCOKR-UHFFFAOYSA-N 431.242 4.537 5 50 IJBA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 1148250 NSQDKAXWOXNJBI-VAWYXSNFSA-N 447.447 4.516 5 50 IJBA Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2C)c1 2890879 MYHAPPBLLQNDIR-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 17209575 BQDKLYYMXAFZME-HSZRJFAPSA-N 426.432 4.743 5 50 IJBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1 1182809 GYYDITGGNSKKJM-FMIVXFBMSA-N 444.472 4.929 5 50 IJBA Cc1c(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)c(Cl)c2)cccc1[N+](=O)[O-] 1067074 CBLGPKXOTIRHJO-UHFFFAOYSA-N 446.960 4.920 5 50 IJBA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC 9425444 QXIIYRSAALKDIP-HYBUGGRVSA-N 431.448 4.854 5 50 IJBA COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1Cl 1149051 ROGVZNUSODQEHE-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1NC(=O)c1cc2ccccc2o1 677963 NKGXEGUTRWTVPM-UHFFFAOYSA-N 431.404 4.854 5 50 IJBA CC1(C)OC(=O)N(c2ccccc2)[C@]12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2 833889 FVKKWBRHKHNXLX-IBGZPJMESA-N 431.242 4.895 5 50 IJBA CSc1ccccc1NC(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 2763959 KYLJHFJSJHMZLR-UHFFFAOYSA-N 447.314 4.576 5 50 IJBA CC(C)NC(=O)c1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 1121871 QEWZAMSJTZNRBV-CJLVFECKSA-N 429.476 4.912 5 50 IJBA O=C(CCSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1ccc(Br)cc1 1130803 HZEKFPNSCYTERP-UHFFFAOYSA-N 449.286 4.528 5 50 IJBA CCCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCCC2 2103518 QRYKCYVBEGQDPZ-UHFFFAOYSA-N 447.469 4.653 5 50 IJBA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc(F)cc1 2861767 ZOKGTFBLKHIUSY-NRFANRHFSA-N 430.391 4.586 5 50 IJBA CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cccc(OCCn2ccnc2)c1 2325723475 FDYUKUYHMUVAFV-UHFFFAOYSA-N 426.498 4.623 5 50 IJBA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 1166960 ZBYNLVXVDFEKCG-UHFFFAOYSA-N 431.452 4.597 5 50 IJBA O=C(Nc1ccc(I)cc1Cl)c1ccc([N+](=O)[O-])cc1Cl 1217198 SJHUCJGQXYCXLU-UHFFFAOYSA-N 437.020 4.759 5 50 IJBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 15856559 MCAYIGZDDBXICA-MDWZMJQESA-N 443.488 4.665 5 50 IJBA O=C(CCSCCSCCC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 8773172 OTDIGXNDAYFBMN-UHFFFAOYSA-N 448.522 4.815 5 50 IJBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1Cl 9972108 PSFXTHOTTXGERE-UHFFFAOYSA-N 442.947 4.509 5 50 IJBA Cc1cc(-c2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)o2)c([N+](=O)[O-])cc1C 16675979 NZRLLQHPYDYXDH-JJFYIABZSA-N 445.500 4.859 5 50 IJBA CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 1848850 KOFSHVGNOBCFKI-UHFFFAOYSA-N 433.489 4.985 5 50 IJBA O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 15799278 HSMIKNKDIPRXGT-FPYGCLRLSA-N 439.821 4.629 5 50 IJBA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 2861281 FCNGABZLIGRTBG-UHFFFAOYSA-N 447.403 4.961 5 50 IJBA O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(OC(=O)c2ccccc2)cc1 1164418 VCFSVQMHEQOINE-UHFFFAOYSA-N 439.807 4.507 5 50 IJBA O=C(CCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 22298952 HHQKXDXNRCPYSO-UHFFFAOYSA-N 438.480 4.787 5 50 IJBA O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385815 HBORLQMDGYDDBJ-QGZVFWFLSA-N 446.459 4.519 5 50 IJBA in-vitro COc1ccc(-c2cc(=O)oc3cc(OCc4cc([N+](=O)[O-])ccc4OC)ccc23)cc1 1165033 XTCYLTBGWJRNIN-UHFFFAOYSA-N 433.416 4.964 5 50 IJBA Cn1c(Sc2nc3ccc([N+](=O)[O-])cc3s2)nc2sc3c(c2c1=O)CCCC3 2909188 MSSPIAHOPKIXKL-UHFFFAOYSA-N 430.536 4.543 5 50 IJBA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1 1148546 GZGYDHDHDOFYHK-QGZVFWFLSA-N 449.532 4.958 5 50 IJBA Cc1ccc(OCc2cccc(C(=O)Nc3ccn(Cc4ccccc4)n3)c2)c([N+](=O)[O-])c1 2730087 CDPPHPUWNMKWOG-UHFFFAOYSA-N 442.475 4.979 5 50 IJBA Cc1cc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)c(C)c1 673759 WRLYCIQSPKZEMS-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA Cc1cc2nc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3O)oc2cc1C 1206626 LMWJCWUXEGPZMW-UHFFFAOYSA-N 433.420 4.743 5 50 IJBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1[N+](=O)[O-] 8831354 ACVQGEXNEWGNLB-UHFFFAOYSA-N 447.822 4.793 5 50 IJBA O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccc([N+](=O)[O-])cc1 731945 NDXRIRSIUQGIKJ-UHFFFAOYSA-N 435.505 4.717 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 8816783 POLBAVPERPZROH-LADGPHEKSA-N 431.448 4.854 5 50 IJBA CC(C)OC(=O)c1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc(C(=O)OC(C)C)c1 13153232 YZNDZVVUHYQNAP-UHFFFAOYSA-N 445.497 4.534 5 50 IJBA CCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 15018352 IWULLRSECPFSET-GOSISDBHSA-N 425.470 4.548 5 50 IJBA Cc1cccc(OCCNc2cc(N3CCN(Cc4ccccc4)CC3)ccc2[N+](=O)[O-])c1 55219830 CSGSHRKZLBXVKG-UHFFFAOYSA-N 446.551 4.716 5 50 IJBA COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc2ccccc2c1Br 672434 RZGKIVKZXKBGKR-UHFFFAOYSA-N 431.242 4.537 5 50 IJBA Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cccc1-c1nc2ccccc2o1 1175339 XITNBEXYRJVQFD-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA O=C1N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1c1cccc(Cl)c1 13080850 YLCGUHFVULTOGK-VCHYOVAHSA-N 436.811 4.533 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3cccc(C)c3)cc12 19912501 VRLCUOAHSWMWEI-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA Cc1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)cc1[N+](=O)[O-] 1143284 MEIKSDYZHPJABB-UHFFFAOYSA-N 442.497 4.719 5 50 IJBA O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 15016262 LQYDYSZYCBODDD-LJQANCHMSA-N 433.449 4.835 5 50 IJBA O=C(N[C@@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)C(Cl)(Cl)Cl)c1ccccc1 19800792 FZXMAUZERMUEHK-AWEZNQCLSA-N 445.715 4.743 5 50 IJBA Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-] 920777157 AFHPJTCZXNTKMS-VXGBXAGGSA-N 441.267 4.548 5 50 IJBA Cc1cc(C)c(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)c(C)c1 2762982 ZEPMJGACNWBLEC-UHFFFAOYSA-N 443.301 4.780 5 50 IJBA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 6974454 GAHSAJMBXCYYOE-JAIQZWGSSA-N 448.818 4.812 5 50 IJBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 17101491 NREGKOVGZOJEGN-RTBURBONSA-N 437.525 4.517 5 50 IJBA O=C(OCc1c(F)cccc1Cl)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1115844 KVPXZZLYUPLGBS-UHFFFAOYSA-N 449.843 4.577 5 50 IJBA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccccc1[N+](=O)[O-] 942094 RWKZIDDQSFXXFY-UHFFFAOYSA-N 426.450 4.518 5 50 IJBA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1Cc1ccc(F)cc1 2861768 ZOKGTFBLKHIUSY-OAQYLSRUSA-N 430.391 4.586 5 50 IJBA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc1 1115006 MCMBGYDASWJWQR-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA Cc1onc(-c2ccccc2Cl)c1C(=O)NCCNc1c(Cl)cccc1[N+](=O)[O-] 16677436 LYTOZKIIKZORNA-UHFFFAOYSA-N 435.267 4.707 5 50 IJBA O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(Cc2ccccc2)c1O 19800215 PTJTXUYUMYBIQA-UHFFFAOYSA-N 427.254 4.906 5 50 IJBA CCCOc1ccc([N+](=O)[O-])cc1[C@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 15016205 ASJMLXHUVZIIRV-IBGZPJMESA-N 439.497 4.851 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3cccc(C)c3)cc12 1100687 YASRGOYCAZAEJD-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA COc1ccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)cc1 940500 YBKSLAMUOQZLFC-UHFFFAOYSA-N 433.372 4.721 5 50 IJBA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1 1139972 ZOZQZVVNBNVCGN-GCJKJVERSA-N 429.856 4.721 5 50 IJBA O=C(OCC12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 105026600 SQEJORIVXQHUOG-BPBCLYCFSA-N 428.400 4.686 5 50 IJBA CCOc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(Cl)c1O 1167079 MEUBFCIAJGCUHS-CXUHLZMHSA-N 434.857 4.589 5 50 IJBA Cc1cccc(C2=NN(C(=O)CCN3CCC[C@@H](C)C3)[C@H](c3ccccc3[N+](=O)[O-])C2)c1 252516553 UDGIZZYVUDTVBX-DVECYGJZSA-N 434.540 4.703 5 50 IJBA Cc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1 8817209 PAYUXJMWFGGGDR-UHFFFAOYSA-N 427.460 4.900 5 50 IJBA COc1ccc(NC2=C[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(OC)cc3)C2=O)cc1 100331027 KCERKWZRCYBBQU-HSZRJFAPSA-N 431.448 4.696 5 50 IJBA CC[C@H](Sc1nnc(-c2ccc([N+](=O)[O-])cc2)n1C)C(=O)Nc1ccc(Cl)cc1 1142483 DSTILZBZUSNLLR-INIZCTEOSA-N 431.905 4.553 5 50 IJBA COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c([N+](=O)[O-])c1 4290378 WBFUPLHLHDKRCR-UKTHLTGXSA-N 434.448 4.843 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 245241863 SBXUCIUHBBPSOI-URXFXBBRSA-N 431.448 4.854 5 50 IJBA O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NC[C@@H]3CCCO3)nn12 632173 PCMVVRNXXSVMMW-INIZCTEOSA-N 428.517 4.715 5 50 IJBA O=[N+]([O-])c1cc(-c2nn3c(COc4ccc(Cl)cc4Cl)nnc3s2)ccc1F 32919373 VYHRCPHVYLDZTN-UHFFFAOYSA-N 440.243 4.786 5 50 IJBA O=C(NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc([N+](=O)[O-])cc1 878051 TWXQCVRVVFSGHX-UHFFFAOYSA-N 436.424 4.669 5 50 IJBA COc1ccc2cc(-c3c4cnn(C)c4nc4c3oc3c(C)c(O)ccc34)c(O)nc2c1 253623658 DKANNHOHHRNJGT-UHFFFAOYSA-N 426.432 4.811 5 50 IJBA biogenic O=[N+]([O-])c1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 2870269 HSIAJLXXHUXCHS-OAQYLSRUSA-N 426.519 4.698 5 50 IJBA O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 8741967 GFTIEXKSENVTLN-CQSZACIVSA-N 445.806 4.709 5 50 IJBA Cc1cccc(C2=NN(C(=O)CCN3CCC[C@@H](C)C3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 225425930 UDGIZZYVUDTVBX-NTKDMRAZSA-N 434.540 4.703 5 50 IJBA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1[N+](=O)[O-] 2064396 VMUZOCKXSWUEMS-UHFFFAOYSA-N 448.460 4.538 5 50 IJBA Cc1c(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 16400636 AOSMIMXGFRRKLT-UHFFFAOYSA-N 442.884 4.513 5 50 IJBA O=[N+]([O-])c1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19800223 QNSGKAUXQAMFRL-UHFFFAOYSA-N 432.549 4.699 5 50 IJBA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 17968075 JELHJEVKKOPHBL-UHFFFAOYSA-N 446.415 4.598 5 50 IJBA O=[N+]([O-])c1cc([C@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl 1207706 QSYQGWBBORBXDB-LJQANCHMSA-N 434.926 4.838 5 50 IJBA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(NS(C)(=O)=O)c([N+](=O)[O-])c3)ccc21 1875389679 YGTQWOPZPKKDFH-UHFFFAOYSA-N 445.541 4.568 5 50 IJBA Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 1115165 REEJQPDCFHRURA-GOSISDBHSA-N 433.445 4.524 5 50 IJBA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccc([N+](=O)[O-])cc2)s1 9069419 DOQFDWWAMGAVFS-UHFFFAOYSA-N 440.268 4.976 5 50 IJBA O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(I)ccc1Cl 16156602 YRYJDRVQLNWKEY-UHFFFAOYSA-N 437.020 4.759 5 50 IJBA O=C(Nc1cccc(Oc2cccnn2)c1)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12 444085356 MFQAJUMPFMJNGO-UHFFFAOYSA-N 444.397 4.794 5 50 IJBA O=C(NC(=S)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)c1cccc2ccccc12 15836356 PKTOJSFAVPLIJI-UHFFFAOYSA-N 434.502 4.998 5 50 IJBA O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc2[nH]c3ccccc3c(=O)c2c1 435815148 CUDVRYVVORZROB-UHFFFAOYSA-N 449.514 4.919 5 50 IJBA O=C(NCCc1nc(-c2ccccc2)n[nH]1)Nc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 476172193 UQOGUPDOBVXPSP-UHFFFAOYSA-N 444.451 4.536 5 50 IJBA COc1cccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@H]3c2ccc([N+](=O)[O-])cc2)c1 25581570 MAMKIQCRECKRFS-ZJSXRUAMSA-N 431.448 4.854 5 50 IJBA Cc1ccc(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccco2)cc1Cl 1120887 HCEBLUHAGDWXTP-WQRHYEAKSA-N 425.828 4.559 5 50 IJBA CCCCSc1nnc2c(n1)O[C@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 2917374 VNHLHHSLPGMIHM-XAVKZTDYSA-N 425.470 4.776 5 50 IJBA CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-] 9891929 RTQIJOSXRSWOGB-UHFFFAOYSA-N 430.936 4.669 5 50 IJBA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 16448457 AMAIHKSWVQGANL-UHFFFAOYSA-N 430.675 4.644 5 50 IJBA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1 668725 WSHOMCJJMRJFSS-JTQLQIEISA-N 435.933 4.812 5 50 IJBA Cc1cc2nc3s/c(=C\c4ccc(-c5cc(C)c([N+](=O)[O-])cc5C)o4)c(=O)n3c2cc1C 6459147 XTVMHVRNPPOEPA-JJFYIABZSA-N 445.500 4.859 5 50 IJBA CC(C)(C)c1ccc(NC(=O)Nc2nnc(COc3ccc([N+](=O)[O-])cc3)s2)cc1 1179193 LLBVPCIOMHYZMK-UHFFFAOYSA-N 427.486 4.967 5 50 IJBA CCCCOC(=O)c1ccc(NC(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)cc1 1886292 XEVPPIMSTVNMRQ-UHFFFAOYSA-N 445.471 4.921 5 50 IJBA O=C(Cc1ccc([N+](=O)[O-])cc1)OCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1 1074267 AGUHAPODXXQGIM-UHFFFAOYSA-N 425.824 4.753 5 50 IJBA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc([N+](=O)[O-])cc1 9601214 MQQFSWGJAXDBQO-UHFFFAOYSA-N 425.253 4.682 5 50 IJBA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 16346036 NLYNNLVJBORTPF-UHFFFAOYSA-N 442.522 4.513 5 50 IJBA O=C(CC1c2ccccc2Oc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9614394 NCQSIXYJLIKERR-UHFFFAOYSA-N 429.476 4.571 5 50 IJBA O=C1[C@H]2[C@H]3C(=Cc4ccc([N+](=O)[O-])cc4)[C@@H](C4=C3[C@H]3CC[C@H]4C3)[C@@H]2C(=O)N1c1ccccc1 101081022 PPEHMHJAOKIQNY-DMQAPZNNSA-N 438.483 4.770 5 50 IJBA Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1[N+](=O)[O-] 1064657 HBYAREBTMHZNNN-UHFFFAOYSA-N 446.488 4.516 5 50 IJBA Cc1cccc(C2=NN(C(=O)c3ccccc3[N+](=O)[O-])[C@H](c3ccccc3[N+](=O)[O-])C2)c1 252488076 IIWCVOFJASCONU-QFIPXVFZSA-N 430.420 4.803 5 50 IJBA CCCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccc(C)cc1 13476240 FJZQXSRKIHMMPW-CJLVFECKSA-N 447.491 4.850 5 50 IJBA Cc1nn(Cc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c2)c(C)c1[N+](=O)[O-] 653678 ALVGPKIUAYDCAE-UHFFFAOYSA-N 436.365 4.867 5 50 IJBA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc([N+](=O)[O-])cc1 4088174 LORBBBRBBMFINW-UHFFFAOYSA-N 434.502 4.998 5 50 IJBA O=C(NC1CCCCC1)c1cccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1 781721 RVMHAGFJLPRZNX-UHFFFAOYSA-N 443.459 4.611 5 50 IJBA COc1ccc(-n2c(SCC(=O)c3cccc([N+](=O)[O-])c3)nnc2-c2ccccc2)cc1 1175863 QHXCSIAQCKYETC-UHFFFAOYSA-N 446.488 4.826 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 239403355 RVTLAANSORGHHA-RDPSFJRHSA-N 431.448 4.854 5 50 IJBA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 9313291 IKYJYKNCHZIGGN-UHFFFAOYSA-N 448.228 4.883 5 50 IJBA CC(C)c1cccc(C(C)C)c1NC(=O)CCn1cnc2sc([N+](=O)[O-])cc2c1=O 2325861936 DAQSFGHISJJEOB-UHFFFAOYSA-N 428.514 4.642 5 50 IJBA O=C(C[S@@](=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])Oc1ccc(Cl)cc1Cl 16319564 ZGMJBCNXIOGFRQ-MHZLTWQESA-N 442.198 4.634 5 50 IJBA Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5[N+](=O)[O-])o4)cc3)nn12 14273212 OTPOODWHGKJKTK-UHFFFAOYSA-N 446.448 4.582 5 50 IJBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1C[C@@H]1c1ccc(C)cc1 17101500 CXFVNHBYFKCZGL-RTBURBONSA-N 437.525 4.517 5 50 IJBA COc1cc(NC(=O)c2ccc(COc3ccc(C)cc3[N+](=O)[O-])o2)c(OC)cc1Cl 681607 PODSBWODBXOYEB-UHFFFAOYSA-N 446.843 4.998 5 50 IJBA COc1cc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)ccc1[N+](=O)[O-] 1218409 VCXFWBJSUHLIKB-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA COc1ccc(NC(=O)COc2ccc3ccccc3c2Br)c([N+](=O)[O-])c1 9227146 JQZBPVCQQZDWEU-UHFFFAOYSA-N 431.242 4.537 5 50 IJBA Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1Cl 12860750 SRLKKGWQICMWSV-UHFFFAOYSA-N 427.810 4.538 5 50 IJBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)c(C)c2)cc1 16134313 XCUCXXGMZJVQHJ-HAHDFKILSA-N 429.476 4.930 5 50 IJBA O=c1c2c(-c3cccc([N+](=O)[O-])c3)csc2ncn1Cc1ccc(Br)cc1 951904 VDUMNEALTALUNP-UHFFFAOYSA-N 442.294 4.844 5 50 IJBA O=C1N/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1c1ccccc1 9260665 PUHBVFGVDRVKLV-HYARGMPZSA-N 438.443 4.695 5 50 IJBA Cc1cccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 106901672 VWVHRYVNCVZNST-UHFFFAOYSA-N 437.368 4.716 5 50 IJBA CCn1c2ccccc2c2cc(CN3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccc21 19807975 QVHAAVSXVQKDOH-UHFFFAOYSA-N 442.519 4.681 5 50 IJBA Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc([N+](=O)[O-])ccc3O)o2)cc1Cl 35933609 VVKZUACWGNCCCI-UHFFFAOYSA-N 431.857 4.649 5 50 IJBA COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3C)n2)cc1 1113157 CVOONGZBSHDELH-UHFFFAOYSA-N 444.447 4.810 5 50 IJBA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 2102179 ZGGNFEWUFPGTFQ-UHFFFAOYSA-N 443.847 4.579 5 50 IJBA Cc1ccc(-c2nn(-c3cc(N4CCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1 9068577 UIEWXQNCAGSOEF-UHFFFAOYSA-N 426.476 4.870 5 50 IJBA Cc1ccc(C(=O)N[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 16447606 UBIXXSXJDJGSMJ-NRFANRHFSA-N 438.867 4.771 5 50 IJBA CCOC(=O)c1c(C)n(C[C@H](O)c2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 896348 HIJHYCPFDGELSB-NRFANRHFSA-N 434.448 4.627 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(C)cc(-c2ccc(Cl)cc2)n1 14152807 WNTXIJVDEJYBNM-UHFFFAOYSA-N 444.900 4.753 5 50 IJBA CCOc1ccc(-n2c(SCc3ccc([N+](=O)[O-])cc3)nnc2-c2cccnc2)cc1 1088282 LUAVZPLYDMIAHK-UHFFFAOYSA-N 433.493 4.929 5 50 IJBA Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)o1 1161230 WYVPKKNBGPAWLF-YBFXNURJSA-N 437.839 4.910 5 50 IJBA COc1ccc([C@H](NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1 2862026 SSKPVHDAFRKUQR-JOCHJYFZSA-N 426.856 4.541 5 50 IJBA COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 8687288 TXPLAFSIWUPBRF-QFIPXVFZSA-N 446.419 4.503 5 50 IJBA aggregator CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 17101505 CXFVNHBYFKCZGL-RBUKOAKNSA-N 437.525 4.517 5 50 IJBA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 878066 VYYYOPLGEXJTBS-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc23)C1 8765722 ABZYCZQNJZOQIN-UHFFFAOYSA-N 448.884 4.950 5 50 IJBA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 959153 JOCQPWQPIRPNKV-UHFFFAOYSA-N 444.440 4.657 5 50 IJBA O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1ccccc1Cl 2817998 RNDGEEUGXFNFAI-UHFFFAOYSA-N 434.823 4.554 5 50 IJBA O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(SCc3ccco3)c2)CC1 8857461 LEDBDXSTURLKAN-UHFFFAOYSA-N 441.484 4.582 5 50 IJBA CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1OC 4290078 XMIJQJAPUQKBHX-WEVVVXLNSA-N 435.274 4.807 5 50 IJBA O=c1c2cc3c(nc2nc(SCc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)CCCC3 9191502 AECLFSCAZNNKHZ-UHFFFAOYSA-N 444.516 4.860 5 50 IJBA O=C(Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1cccc(Br)c1 16662567 KUYBLEVUKQWQLJ-UHFFFAOYSA-N 440.253 4.862 5 50 IJBA CCc1c(C)sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)cc4)nc3c12 2808934 PIOYZXSDGLFJKI-UHFFFAOYSA-N 447.524 4.647 5 50 IJBA O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 100012456 NSEVVJIYKQUECO-UHFFFAOYSA-N 440.328 4.807 5 50 IJBA O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 1188787 IKDARENWRFWSMQ-UHFFFAOYSA-N 425.238 4.841 5 50 IJBA Cc1ccc(NC(=O)CCC(=O)OCc2ccc(C(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 16392794 ZVCQAYXGWDDRNJ-UHFFFAOYSA-N 446.459 4.596 5 50 IJBA O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19832030 MBXSKZCCXMQRTQ-UHFFFAOYSA-N 435.911 4.796 5 50 IJBA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-] 16448242 AKUUQXNKUBUNQC-UHFFFAOYSA-N 434.688 4.690 5 50 IJBA COc1ccc([C@@H](NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1 2862027 SSKPVHDAFRKUQR-QFIPXVFZSA-N 426.856 4.541 5 50 IJBA CCn1ncc(Cl)c1CN(C)C(=O)c1cccc(COc2ccc([N+](=O)[O-])c(C)c2)c1 2730073 XCFZYURKHCIUDN-UHFFFAOYSA-N 442.903 4.624 5 50 IJBA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)[C@@H]3c1ccc([N+](=O)[O-])cc1 12371457 TXMKZFJLSHIOGC-AREMUKBSSA-N 441.487 4.802 5 50 IJBA O=C(CCC(=O)OCc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)ccc1Cl 1136429 GEUBOBMCXXVZOY-UHFFFAOYSA-N 430.766 4.729 5 50 IJBA O=C1/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)NC(=S)N1c1ccc(Cl)cc1 9295886 XLIBPOUHVPADGF-WJDWOHSUSA-N 425.853 4.770 5 50 IJBA Cc1nn(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1Sc1ccc(Cl)cc1 2060588 VVSXBJKZDJSWKI-UHFFFAOYSA-N 432.845 4.809 5 50 IJBA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 15821219 IUYCPCAPQFXNFO-UHFFFAOYSA-N 448.228 4.883 5 50 IJBA Cc1ccc([C@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=O)CCN2CCC(C)CC2)cc1 252483193 DWZHCUQEIQCLQV-XMMPIXPASA-N 434.540 4.703 5 50 IJBA O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 11859598 GFTIEXKSENVTLN-AWEZNQCLSA-N 445.806 4.709 5 50 IJBA CCC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@H]12 9489269 WAUFYERFGGBLOA-ZCOIRKDISA-N 438.483 4.864 5 50 IJBA Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 1115163 REEJQPDCFHRURA-SFHVURJKSA-N 433.445 4.524 5 50 IJBA CCOc1ccc(-n2c(SCc3cccc([N+](=O)[O-])c3)nnc2-c2ccncc2)cc1 1141968 IRZROGYAGUSECK-UHFFFAOYSA-N 433.493 4.929 5 50 IJBA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)COc1ccc([N+](=O)[O-])cc1 685816 QYGXCFWMIPTATQ-UHFFFAOYSA-N 449.294 4.781 5 50 IJBA O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c(-c3cccc([N+](=O)[O-])c3)ccnc12 2797717 MUDFCMXTWVPDLV-UHFFFAOYSA-N 428.235 4.864 5 50 IJBA COc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1OCc1ccccc1 16663018 PCMWQBRYPBQXBJ-UHFFFAOYSA-N 433.508 4.505 5 50 IJBA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 1132481 CIPJXUMCAWSIJG-JLHYYAGUSA-N 447.447 4.516 5 50 IJBA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)ccc2o1 1172492 WJZAREVEHOSMDF-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC3C4CC5CC(C4)CC3C5)c2)CC1 9007761 MPCWEOFKEKKGAH-UHFFFAOYSA-N 440.588 4.526 5 50 IJBA CCC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)cc3[N+](=O)[O-])C(=O)[C@@H]12 9489266 WAUFYERFGGBLOA-PGAZUGQPSA-N 438.483 4.864 5 50 IJBA O=C(c1cc(Cl)ccc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 19827998 HTSHBXXDCFWAND-UHFFFAOYSA-N 435.911 4.796 5 50 IJBA CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 9296039 SZJDQVCNERBJRE-JCMHNJIXSA-N 445.500 4.778 5 50 IJBA COc1cc(C2SCCS2)cc([N+](=O)[O-])c1OS(=O)(=O)c1ccc(Cl)cc1 2534615 AFAPSQNNTIRIJC-UHFFFAOYSA-N 447.943 4.503 5 50 IJBA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1[N+](=O)[O-] 2983934 BYXQZTNHFBKRBS-UHFFFAOYSA-N 434.502 4.998 5 50 IJBA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21 16213913 ZZCVBNLMAHELCJ-YPKPFQOOSA-N 436.431 4.546 5 50 IJBA Cc1cccc(C2=NN(C(=O)c3ccccc3[N+](=O)[O-])[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 252488075 IIWCVOFJASCONU-JOCHJYFZSA-N 430.420 4.803 5 50 IJBA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc([N+](=O)[O-])cn1 25692930 SANJEHFCMOQZGP-UHFFFAOYSA-N 425.011 4.554 5 50 IJBA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1cccc([N+](=O)[O-])c1 1155283 HWARUGMLIJSSGH-UHFFFAOYSA-N 439.221 4.950 5 50 IJBA COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2Cl)cc1Cl 15821696 GATDJXDRQOVTTP-UHFFFAOYSA-N 434.688 4.690 5 50 IJBA COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)c([N+](=O)[O-])c1 16215642 RIUXWOATTXRDKA-UHFFFAOYSA-N 431.242 4.780 5 50 IJBA Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(C)cc2C)cc1 16134311 FRQJAZFOUWAXKS-HAHDFKILSA-N 429.476 4.930 5 50 IJBA O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 110450877 ZDSRSXHFFPEFIE-UHFFFAOYSA-N 425.313 4.789 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2cc([N+](=O)[O-])ccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1 239306173 GNCOKQSONDGTHH-GMAHTHKFSA-N 446.419 4.754 5 50 IJBA Cc1ccc2nc(-c3ccc(NC(=O)Cn4nc([N+](=O)[O-])c(Cl)c4C)cc3)sc2c1 647192 WWIHXCOXPPEJJU-UHFFFAOYSA-N 441.900 4.977 5 50 IJBA O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1 877569 STLROCJHRRQOKA-LJQANCHMSA-N 446.488 4.704 5 50 IJBA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cc1ccc([N+](=O)[O-])cc1 656899 LYZQGXPBHURDTE-UHFFFAOYSA-N 430.869 4.945 5 50 IJBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 17101493 NREGKOVGZOJEGN-MOPGFXCFSA-N 437.525 4.517 5 50 IJBA Cn1ccnc1COc1ccc(-c2c3cnn(C)c3nc3c2oc2cc(O)ccc23)cc1 252478647 ARCPYZUHNWBCAZ-UHFFFAOYSA-N 425.448 4.553 5 50 IJBA O=[N+]([O-])c1ccc(-c2cs/c(=N\Cc3cccnc3)n2-c2ccc([N+](=O)[O-])cc2)cc1 104272912 NBTAPIQPZJYRDU-LNVKXUELSA-N 433.449 4.518 5 50 IJBA C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N1CCC[C@@H](N(C)Cc2ccccc2)CC1 229901334 XXLFZYIEKRLHSY-IEBWSBKVSA-N 444.963 4.562 5 50 IJBA CC(C)(C)NC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 13476236 KDJQICWLBJZQSU-HMMYKYKNSA-N 433.464 4.540 5 50 IJBA CC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 6190598 XFSPEZRUZBRIIP-KQWNVCNZSA-N 445.475 4.792 5 50 IJBA CCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)cc1[N+](=O)[O-] 9320078 JCEXBZJVYXACNN-UHFFFAOYSA-N 442.522 4.552 5 50 IJBA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccc([N+](=O)[O-])cc2)sc(C)c1C 1055491 IBYKPGHKULCJPF-UHFFFAOYSA-N 439.493 4.715 5 50 IJBA O=C(Nc1c(Cl)cc(Cl)cc1C(=O)NCc1ccco1)c1cccc([N+](=O)[O-])c1 1140981 DFQULGJYOCGHLM-UHFFFAOYSA-N 434.235 4.677 5 50 IJBA O=[N+]([O-])c1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 15016263 LQYDYSZYCBODDD-IBGZPJMESA-N 433.449 4.835 5 50 IJBA O=[N+]([O-])c1ccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 2870268 HSIAJLXXHUXCHS-NRFANRHFSA-N 426.519 4.698 5 50 IJBA O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 11361847 ALLVMRCNNXXDRP-UHFFFAOYSA-N 434.452 4.683 5 50 IJBA O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 15799372 IOHZFQRVODRUPM-QHHAFSJGSA-N 440.714 4.917 5 50 IJBA O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc(F)cc1 1113303 DITFFSCXRMBABW-UHFFFAOYSA-N 449.467 4.712 5 50 IJBA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc([N+](=O)[O-])c1 1192271 PUCRKIDLSMTMGG-UHFFFAOYSA-N 426.450 4.761 5 50 IJBA O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NCCOc1ccc(Cl)cc1 2810502 IZTIAFKTRAHWFB-UHFFFAOYSA-N 434.823 4.554 5 50 IJBA O=C1N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1c1cccc(Cl)c1 9846154 MXRXMNYBCANVDF-CIAFOILYSA-N 449.850 4.925 5 50 IJBA CC[C@H](OC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1 1137309 NEHZWUIEAYOOAT-NRFANRHFSA-N 432.432 4.665 5 50 IJBA CCOc1ccccc1C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccccc2OCC)c1 16226286 YTHUDXKUBJYRCY-UHFFFAOYSA-N 449.463 4.897 5 50 IJBA Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cccc1[N+](=O)[O-] 1058503 IJCQIZYHYMVREK-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C(N)=O)C1 668727 WSHOMCJJMRJFSS-SNVBAGLBSA-N 435.933 4.812 5 50 IJBA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccc([N+](=O)[O-])o4)cc3n2)c(C)c1 2881401 PMPIQVSSGIVSFN-UHFFFAOYSA-N 448.483 4.637 5 50 IJBA CCC(=O)N1CCN(c2ccc([N+](=O)[O-])c(N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 8837130 IBTXYTZJSBJBFT-SELVFMLMSA-N 440.588 4.670 5 50 IJBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC 1178620 YWELYIQNGMZDGR-UHFFFAOYSA-N 444.447 4.717 5 50 IJBA Cc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-] 920777156 AFHPJTCZXNTKMS-RYUDHWBXSA-N 441.267 4.548 5 50 IJBA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(CC)cc4)nc3cc2C)cc1[N+](=O)[O-] 2881706 QVCDBRXHIZTACB-UHFFFAOYSA-N 445.479 4.851 5 50 IJBA COCCCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)(F)F)cc(C)c21 20607326 ZFUWRHPWMSMXTF-UHFFFAOYSA-N 428.461 4.523 5 50 IJBA O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)Nc1ccc(F)cc1 868991 HPELXESKYUQJQE-UHFFFAOYSA-N 449.467 4.712 5 50 IJBA N=C1S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1c1ccc2c(c1)OCO2 1203323 KFBHXTFJFIHVOP-OOGFWKSISA-N 435.417 4.639 5 50 IJBA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1 1174028 DEJMJWGOGZPSKL-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA O=C1N/C(=C/c2ccccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1c1cccc(Cl)c1 1134390 IIKANBFGHXNHSP-UDWIEESQSA-N 449.850 4.925 5 50 IJBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 1099247 HLJADLKXQVVZDX-UHFFFAOYSA-N 429.432 4.813 5 50 IJBA CCOc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc3n2)cc1 1145637 YCZBDCWLXRTVMY-KPKJPENVSA-N 443.463 4.688 5 50 IJBA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 12858647 NEQMUIDCJQYFQX-UHFFFAOYSA-N 427.464 4.991 5 50 IJBA O=C(CCCNC(=O)OCc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12 3000137 AYQLTGXEKKDUPA-UHFFFAOYSA-N 431.444 4.558 5 50 IJBA O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1ccccc1Sc1ccccc1[N+](=O)[O-] 442710050 PIENYMDKDZTDES-QGZVFWFLSA-N 447.516 4.561 5 50 IJBA O=C(C[C@@H]1CCN(Cc2ccccc2)C1)OCc1cc(=O)oc2ccc3ccccc3c12 1875263410 JNQBEUJUFJVYNL-FQEVSTJZSA-N 427.500 4.902 5 50 IJBA CCOC(=O)N1CC[C@@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 73242309 MMJJNHOIVCGAAP-INIZCTEOSA-N 437.949 4.790 5 50 IJBA in-vivo COc1cc(/C=C2\SC(=N)NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 8853479 DKUJZALKSVSROU-CHHVJCJISA-N 439.371 4.553 5 50 IJBA C[C@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9720304 GSLIMICPXQCGEV-KRWDZBQOSA-N 436.537 4.792 5 50 IJBA CC(C)OC(=O)[C@H](Cc1ccccc1)N1COc2ccc3c(oc(=O)c4ccccc43)c2C1 20109934 SQNAZAYNEKHQLU-QHCPKHFHSA-N 443.499 4.661 5 50 IJBA C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1sccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 12380750 LRKVGEGFJVAWES-LLVKDONJSA-N 447.419 4.593 5 50 IJBA N=C1S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N1c1ccc2c(c1)OCO2 1203786 VNLGEVOHCBHZHU-OOGFWKSISA-N 435.417 4.639 5 50 IJBA Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cccc1[N+](=O)[O-] 2851939 PCBQAIJBCHSPRP-UHFFFAOYSA-N 448.460 4.544 5 50 IJBA CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1 8970043 LYDZCIIRGQRUEA-UHFFFAOYSA-N 436.556 4.671 5 50 IJBA Cc1cccc(NC(=O)C2CCN(c3cc(Cl)c(C(F)(F)F)cc3[N+](=O)[O-])CC2)n1 117407119 AVDAYGYXYGFKJG-UHFFFAOYSA-N 442.825 4.826 5 50 IJBA Cc1ccc(NS(=O)(=O)c2ccc(N[C@H](c3ncc[nH]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 225814730 SPZLKWHFBOIQPV-FQEVSTJZSA-N 443.529 4.545 5 50 IJBA Cc1ccc2nc([C@@H]3CCCN(C(=O)c4ccc5[nH]c6ccccc6c(=O)c5c4)C3)[nH]c2c1 444239264 MCOFHHZVDPHHOO-GOSISDBHSA-N 436.515 4.886 5 50 IJBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 4132881 XLADFOPMLFJCTJ-UHFFFAOYSA-N 449.763 4.508 5 50 IJBA O=[N+]([O-])c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)cc1 9013309 OZVCEUOPQMMZAV-UHFFFAOYSA-N 427.464 4.785 5 50 IJBA Cc1ccc([C@@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=O)CCN2CCC(C)CC2)cc1 252483192 DWZHCUQEIQCLQV-DEOSSOPVSA-N 434.540 4.703 5 50 IJBA COc1ccc([N+](=O)[O-])cc1NC(=O)COc1cc(C)c(Br)cc1C(C)C 674707 ZHEGCWJZPOWTBW-UHFFFAOYSA-N 437.290 4.815 5 50 IJBA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1[N+](=O)[O-] 2875421 PIBJWLPNVCFKPH-UHFFFAOYSA-N 445.504 4.882 5 50 IJBA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-] 2979771 OYKBMDSYXDSPIZ-UHFFFAOYSA-N 448.913 4.507 5 50 IJBA COc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1[N+](=O)[O-] 1210814 IHYNNYAHKUGVJB-UHFFFAOYSA-N 430.416 4.938 5 50 IJBA O=[N+]([O-])c1ccc2c(c1)[C@H](N1CCOCC1)/C(=C/COc1ccc(Cl)cc1Cl)O2 19770579 WFVWTRNJTXQDJW-YMCXVSFCSA-N 437.279 4.630 5 50 IJBA O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 225518782 QQGABZXWRHVLEH-KRWDZBQOSA-N 440.799 4.741 5 50 IJBA O=[N+]([O-])c1ccc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cc1 1026534 UXNXJTVLPUJCHH-OAQYLSRUSA-N 446.488 4.980 5 50 IJBA O=C(c1ccc(Cl)cc1)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1 55491794 COWSUMWGEGDWII-UHFFFAOYSA-N 435.911 4.801 5 50 IJBA O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3[nH]cnc23)cc1 16052813 DDSBPUYZPWNNGH-UHFFFAOYSA-N 443.389 4.504 5 50 IJBA in-vitro COc1ccc([N+](=O)[O-])cc1CSc1nnc(NC(=O)c2ccccc2Cl)s1 16192563 SFCIAOYHWMUQLE-UHFFFAOYSA-N 436.902 4.653 5 50 IJBA O=[N+]([O-])c1ccc(OC/C=C2\Oc3c(Cl)cc(Cl)cc3[C@@H]2N2CCOCC2)cc1 22064786 LBZOQMGRTSSNQN-XSRIGTHUSA-N 437.279 4.630 5 50 IJBA O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1 263588871 ZJBUJNBEQMCGIO-INIZCTEOSA-N 431.375 4.948 5 50 IJBA O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1ccc(Br)c([N+](=O)[O-])c1 851647 WGIMWAMPALAGML-UHFFFAOYSA-N 426.222 4.808 5 50 IJBA COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1Br 9358667 JZYPPKQQEHVCRN-UHFFFAOYSA-N 434.271 4.742 5 50 IJBA CCOc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1[N+](=O)[O-] 14273313 VIHUATDMGWEOGM-ZDUSSCGKSA-N 445.541 4.557 5 50 IJBA C[C@H](Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 224057135 BKGQDHJNBGUGPK-OVWSRUIUSA-N 429.395 4.654 5 50 IJBA O=c1c2ccccc2nc(Cc2cccc([N+](=O)[O-])c2)n1-c1ccc(Br)cc1 1177211 PWSGKCHIQVKFRX-UHFFFAOYSA-N 436.265 4.647 5 50 IJBA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCCC2)c1ccc([N+](=O)[O-])cc1 1188786 INYYOAPNPXNAEJ-UHFFFAOYSA-N 427.526 4.804 5 50 IJBA COc1cc(NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)ccc1NC(=O)c1ccco1 1218124 RAKBDMZUPRPXRB-UHFFFAOYSA-N 447.403 4.961 5 50 IJBA Cc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)cc2oc(=O)c3ccccc3c12 3000016 BOARUTMKXNUHRH-UHFFFAOYSA-N 445.471 4.867 5 50 IJBA COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3ccc([N+](=O)[O-])cc3)n2)cc1OC 9292207 XJLKVLBBDAZPGQ-UHFFFAOYSA-N 446.419 4.581 5 50 IJBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1157710 UCYJDSVFFKIMLH-UHFFFAOYSA-N 425.828 4.518 5 50 IJBA CC1(C)C(=O)[C@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 1139976 ZOZQZVVNBNVCGN-AVRDEDQJSA-N 429.856 4.721 5 50 IJBA Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1196138 RXRSTUJPCCMFCL-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc([N+](=O)[O-])cc1 9601535 YUVUNMUAFPOMQI-UHFFFAOYSA-N 431.905 4.566 5 50 IJBA O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccccc2)cc1 2856455 ZNJZBVDLLDPAEA-UHFFFAOYSA-N 448.431 4.532 5 50 IJBA CCCCNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 8386638 FBLFGHMKKQMJMS-LTGZKZEYSA-N 433.464 4.542 5 50 IJBA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)cc1 1113977 SAPBALHPXAXXPK-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 1143157 JWHVMOGCILGMQP-UHFFFAOYSA-N 429.476 4.753 5 50 IJBA CCOC(=O)c1c(NC(=S)Nc2cc([N+](=O)[O-])ccc2OC)sc2c1CCCCC2 8682761 TYEJGRJDQIYABW-UHFFFAOYSA-N 449.554 4.919 5 50 IJBA O=[N+]([O-])c1cccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 19646264 GYJUZBPTHVJXEG-UHFFFAOYSA-N 447.560 4.940 5 50 IJBA O=C(N[C@H](Nc1nc2ccc([N+](=O)[O-])cc2s1)C(Cl)(Cl)Cl)c1ccccc1 19800793 FZXMAUZERMUEHK-CQSZACIVSA-N 445.715 4.743 5 50 IJBA CCCc1cc(O)nc(Sc2c(-c3ccccc3)c3cc([N+](=O)[O-])ccc3[nH]c2=O)n1 18115701 OITVAVLZCVRBAK-UHFFFAOYSA-N 434.477 4.703 5 50 IJBA O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CCc2[nH]c3ccc(F)cc3c2C1 481417705 WPMQIEHCVDVTBC-UHFFFAOYSA-N 447.416 4.778 5 50 IJBA O=C(CSc1nnc(Cc2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)c1ccc(F)cc1 1108215 ZNGVJGBBSYLWSL-UHFFFAOYSA-N 448.479 4.880 5 50 IJBA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)Nc1ccccc1-2 675538 GZZLPOSGIIQTAO-LJQANCHMSA-N 433.449 4.932 5 50 IJBA Cc1ccc(S(=O)(=O)N2CCS[C@H]2c2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-] 8834521 FMNBDAHCILRHNB-QFIPXVFZSA-N 440.546 4.591 5 50 IJBA CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)O[C@H]1c1ccc(Cl)cc1 1139974 ZOZQZVVNBNVCGN-PGRDOPGGSA-N 429.856 4.721 5 50 IJBA Cc1c([N+](=O)[O-])ccc(F)c1NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1 225712744 RVPNCUVIHGANLZ-UHFFFAOYSA-N 435.864 4.912 5 50 IJBA COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1-c1ccc(OC)cc1 673053 WFMONOHTWONXCJ-UHFFFAOYSA-N 426.450 4.679 5 50 IJBA Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1 8682406 MENIIXYXSODVSN-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA COc1ccc(Oc2ccc(CNc3cnc(Br)cn3)cc2[N+](=O)[O-])cc1 225641009 XXVZORQCUDHYDU-UHFFFAOYSA-N 431.246 4.560 5 50 IJBA CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 1130451 OISIWCWEMAHTMZ-UHFFFAOYSA-N 431.905 4.566 5 50 IJBA O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 4090640 SWBSXJPZPKDLMC-FNORWQNLSA-N 440.714 4.917 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H](c2ccc(Br)cc2)N(C(C)C)C1=O 328595340 RMVRDXMBEFLYGJ-KRWDZBQOSA-N 432.274 4.584 5 50 IJBA COc1ccc(C)cc1NC(=O)[C@@H]1CCCN1c1nc2c([N+](=O)[O-])c(Cl)ccc2s1 2325862350 QVQQMUWAHANKCL-AWEZNQCLSA-N 446.916 4.782 5 50 IJBA O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 1454849 JTLFAQDOXMSPCL-UHFFFAOYSA-N 432.461 4.864 5 50 IJBA COc1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Br 2884597 NMNDVEBJSVWLAS-UHFFFAOYSA-N 434.271 4.742 5 50 IJBA Cc1nc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nn1C(=O)c1ccc(-c2ccccc2)cc1 25575629 AAYKYGQIERKWLZ-UHFFFAOYSA-N 444.407 4.502 5 50 IJBA O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)NCC34CC5CC(CC(C5)C3)C4)cc2)cc1 8868051 YMNPZBPECWCFSS-UHFFFAOYSA-N 442.537 4.882 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 1144692 PSZRKWQMTHACBW-UHFFFAOYSA-N 430.869 4.642 5 50 IJBA COc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)C3=O)cc1 17209572 BQDKLYYMXAFZME-QHCPKHFHSA-N 426.432 4.743 5 50 IJBA O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl 8667166 JDTZIGISGMVZKK-UHFFFAOYSA-N 437.752 4.777 5 50 IJBA Cc1cccc(NC(=O)c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c1 107383786 ZIUVQYKQRNTNEA-UHFFFAOYSA-N 437.368 4.716 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 16347062 NBABWKXKDBGVIV-UHFFFAOYSA-N 446.507 4.543 5 50 IJBA CCCC(=O)Nc1ccc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)sc2c1 2842823 WIXFXXJIEFNCEC-UHFFFAOYSA-N 430.511 4.674 5 50 IJBA COc1ccc(-c2nnc(Sc3ccc(C(F)(F)F)cc3[N+](=O)[O-])n2C)cc1OC 1159507 SGCWFORRDYAUGV-UHFFFAOYSA-N 440.403 4.578 5 50 IJBA COc1ccc(C(=O)Nc2ccc3nn(-c4ccc(C)c(Cl)c4)nc3c2)cc1[N+](=O)[O-] 1206623 JZCWNIPFADYDMX-UHFFFAOYSA-N 437.843 4.551 5 50 IJBA C[C@@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9601743 AZXFKCLPODKETR-GOSISDBHSA-N 448.498 4.869 5 50 IJBA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1[N+](=O)[O-] 1208168 DOUSTNBWBSCSKN-UHFFFAOYSA-N 433.420 4.986 5 50 IJBA COc1cc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O 1182327 NDWHQMLCVFJIQF-UHFFFAOYSA-N 446.415 4.638 5 50 IJBA CCNc1cc(N2CCN(C(=O)c3sc4ccccc4c3Cl)CC2)ccc1[N+](=O)[O-] 9971674 SWKYLCFTTCWJOE-UHFFFAOYSA-N 444.944 4.857 5 50 IJBA O=[N+]([O-])c1cc([C@@H]2SCCN2S(=O)(=O)c2ccc3ccccc3c2)ccc1Cl 1207704 QSYQGWBBORBXDB-IBGZPJMESA-N 434.926 4.838 5 50 IJBA COc1ccc(C2=NN(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 9113067 TXPLAFSIWUPBRF-JOCHJYFZSA-N 446.419 4.503 5 50 IJBA aggregator O=C(/C=C/c1cccc([N+](=O)[O-])c1)Oc1ccc(Br)cc1Br 1776106 LULPUOVMIGDUOV-QPJJXVBHSA-N 427.048 4.739 5 50 IJBA O=C1N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)N1c1cccc(Cl)c1 9262351 JOUPHCUWADCLIR-CIAFOILYSA-N 449.850 4.925 5 50 IJBA COc1ccc(OC)c(-c2cs/c(=N\Cc3cccnc3)n2-c2ccc([N+](=O)[O-])cc2)c1 101137366 NJAWDLUNWQAIBZ-BZZOAKBMSA-N 448.504 4.627 5 50 IJBA O=C(OC[C@]12[C@H]3c4ccccc4[C@@H]1[C@@H]2c1ccccc13)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 257358290 SQEJORIVXQHUOG-GROAZDSFSA-N 428.400 4.686 5 50 IJBA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C[C@@H]21 826886 XBWHNBXUPIHMRH-FQEVSTJZSA-N 429.432 4.838 5 50 IJBA CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)c1ccc(OC)cc1 959487 MIAGISGDZWMCOP-UHFFFAOYSA-N 426.450 4.761 5 50 IJBA C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9601742 AZXFKCLPODKETR-SFHVURJKSA-N 448.498 4.869 5 50 IJBA O=C1S/C(=C/c2ccc(Br)s2)C(=O)N1Cc1cccc([N+](=O)[O-])c1 16156502 CXDSBYGYJPXZAQ-KPKJPENVSA-N 425.285 4.655 5 50 IJBA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3C[N@+]2(C)C1 252441081 DRDMQVSMQHFVGE-RTKKICCZSA-N 430.697 4.708 5 50 IJBA CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3)cc12 25576162 YREDKADEGIMWIN-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA COc1ccccc1Oc1cc(NC(=O)CCn2nc(C)c(Cl)c2C)cc([N+](=O)[O-])c1 2796261 GKXOPFXGNHRKMT-UHFFFAOYSA-N 444.875 4.891 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)Oc1ccc(Br)cc1Br 25692355 ZZOHFKLMQBIVAD-UHFFFAOYSA-N 446.051 4.739 5 50 IJBA COc1ccc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)c2ccccc2[N+](=O)[O-])cc1 328596816 AIKIXIXAKCHSGH-QFIPXVFZSA-N 446.419 4.503 5 50 IJBA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)Nc1cccc([N+](=O)[O-])c1 2805465 BOXDQGZJCGSGGM-UHFFFAOYSA-N 445.298 4.545 5 50 IJBA O=[N+]([O-])c1ccc(CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)cc1 1026535 UXNXJTVLPUJCHH-NRFANRHFSA-N 446.488 4.980 5 50 IJBA CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N2CCCCC2)cc1 1142994 SGNKWTXNUXHIEZ-OQKWZONESA-N 435.524 4.676 5 50 IJBA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 2381567 SFZOBIQWMMCMFE-JOCHJYFZSA-N 432.432 4.649 5 50 IJBA in-vitro Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1cccc([N+](=O)[O-])c1 1124937 NCAIXCVNPNDRSU-UHFFFAOYSA-N 447.520 4.656 5 50 IJBA CC(C)c1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccn2)c2cccc([N+](=O)[O-])c2)cc1 3132359 AMCLPPDMIOIJJN-QHCPKHFHSA-N 438.505 4.901 5 50 IJBA CCCCNC(=O)/C(NC(=O)c1ccccc1)=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21 15684790 LDYJIUUYAGEPAO-VHXPQNKSSA-N 441.487 4.681 5 50 IJBA O=C(c1ccc(Cl)cc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1 1200365 KVDTUXDYFGIGDW-UHFFFAOYSA-N 435.911 4.796 5 50 IJBA COc1ccc(-c2csc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2)cc1 16447795 ZLDMHOLZGPXDEL-UHFFFAOYSA-N 438.509 4.970 5 50 IJBA O=C(C[C@H]1CCN(Cc2ccccc2)C1)OCc1cc(=O)oc2ccc3ccccc3c12 1875263411 JNQBEUJUFJVYNL-HXUWFJFHSA-N 427.500 4.902 5 50 IJBA CCOC(=O)N1CC[C@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 73242307 MMJJNHOIVCGAAP-MRXNPFEDSA-N 437.949 4.790 5 50 IJBA in-vivo O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1c(-c2ccccc2)nc2ccccn12 1072715 IOFLVQJARPHLAH-UHFFFAOYSA-N 444.476 4.517 5 50 IJBA Cc1ccc(C)c(-n2ccc3nc4ccn(-c5cccc(Cl)c5)c(=O)c4cc3c2=O)c1 40398734 AXXITENQQIOSQY-UHFFFAOYSA-N 427.891 4.960 5 50 IJBA Cc1ccc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)CCN2CCC(C)CC2)cc1 225497694 QINVUMSEQJWJFS-XMMPIXPASA-N 434.540 4.703 5 50 IJBA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 1205549 BCAUVALHCRNZSH-UHFFFAOYSA-N 443.394 4.980 5 50 IJBA CCOc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1 841478 OALAUPROTJBXPK-UHFFFAOYSA-N 437.843 4.633 5 50 IJBA CC[C@@H](OC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)c1ccccc1 1137310 NEHZWUIEAYOOAT-OAQYLSRUSA-N 432.432 4.665 5 50 IJBA C[C@H](Nc1cc(N2CCN(C(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9601731 UKUVXBWMMSYOPQ-IBGZPJMESA-N 430.508 4.730 5 50 IJBA Cc1ccc(C(C)C)c(OC(=O)C[S@](=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 12289035 FEWCPNCZOGMBRA-GDLZYMKVSA-N 429.416 4.759 5 50 IJBA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1 2861421 KAHHJWRQDDDFTB-UHFFFAOYSA-N 447.403 4.961 5 50 IJBA Cc1ccc(NC(=O)c2ccccc2Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 107234979 QPIRFJWKZCBXBY-UHFFFAOYSA-N 437.368 4.716 5 50 IJBA CS(=O)(=O)c1ccc(SCC(=O)Oc2ccc(C3CCCCC3)cc2)c([N+](=O)[O-])c1 959448 KQAVKBHOJFRDIK-UHFFFAOYSA-N 449.550 4.744 5 50 IJBA COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1[N+](=O)[O-] 989549 KABOMIASWMDEKA-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-] 1176884 VKWIDNSCLWIOTH-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA Cc1ccc(OCCOc2ccc(NC(=O)CC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 1761845 HOXQAVFREWBGJA-UHFFFAOYSA-N 434.448 4.573 5 50 IJBA O=C1[C@@H]2[C@H]3C(=Cc4ccc([N+](=O)[O-])cc4)[C@@H](C4=C3[C@H]3CC[C@H]4C3)[C@H]2C(=O)N1c1ccccc1 101081027 PPEHMHJAOKIQNY-KCISAXMASA-N 438.483 4.770 5 50 IJBA O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(OC(=O)c2ccccc2)cc1 10390051 HDVOIXOVERXZGR-UHFFFAOYSA-N 439.807 4.507 5 50 IJBA CCCCn1c(-c2ccc([N+](=O)[O-])cc2)nc2c(sc3nc(C)cc(COC)c32)c1=O 12410998 DAGNIQYCDQJVOB-UHFFFAOYSA-N 438.509 4.836 5 50 IJBA O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1c1ccc(Br)cc1 850656 UFPZVECQICDYEV-UHFFFAOYSA-N 439.221 4.950 5 50 IJBA CCOc1cc(C)ccc1OCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1CC 1074960 PZLNJXKRUSJCBZ-UHFFFAOYSA-N 428.514 4.785 5 50 IJBA O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1 2883615 PMAIOYMULABVII-UHFFFAOYSA-N 425.238 4.841 5 50 IJBA Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccc([N+](=O)[O-])cc1 2836404 SCAHIYHJRWVQHM-UHFFFAOYSA-N 447.520 4.656 5 50 IJBA Cc1ccc(C(=O)N[C@@H](C(=O)OCc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)cc1 16447604 UBIXXSXJDJGSMJ-OAQYLSRUSA-N 438.867 4.771 5 50 IJBA CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccc([N+](=O)[O-])cc5)o4)nc3c12 2791673 OCBYZPIGXCOPKU-UHFFFAOYSA-N 435.465 4.957 5 50 IJBA CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2c3ccccc3Sc3ccccc32)CC1 16447816 KZRGOHGCKRLJHK-UHFFFAOYSA-N 446.532 4.790 5 50 IJBA Cc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(Cl)c1 2884280 IGZKWMWRYKSZCO-UHFFFAOYSA-N 432.914 4.807 5 50 IJBA COc1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2o1 2958315 NFBJCSFAPPMPCJ-UHFFFAOYSA-N 431.404 4.854 5 50 IJBA Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 15685910 WIJIEJXZUYCQLA-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA C[C@H](NC(=O)c1cc([N+](=O)[O-])ncc1Br)c1cc(F)c(Cl)cc1Cl 225501315 ZKTIEZYGEYEGMV-LURJTMIESA-N 437.052 4.689 5 50 IJBA O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9511993 ZOIYVLQTPFZHIV-UHFFFAOYSA-N 444.516 4.834 5 50 IJBA O=C(Nc1ccc2ccccc2c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1 13763514 PGEKHQDXFYSANL-KGENOOAVSA-N 427.416 4.751 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2oc3c(c2c1)C(=O)CC(C)(C)C3 4149962 QTNPWKGJUWKPBA-UHFFFAOYSA-N 428.466 4.605 5 50 IJBA COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)c1 2064359 UMMXLUAJGVBZFP-UHFFFAOYSA-N 448.460 4.538 5 50 IJBA O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 823294 QHRMIEFFIJFLGM-UHFFFAOYSA-N 440.253 4.862 5 50 IJBA CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O 9295920 AZKGQPCLBSEJEO-YVLHZVERSA-N 448.884 4.892 5 50 IJBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1117013 UXFMBPYKYQDGBU-UHFFFAOYSA-N 443.415 4.800 5 50 IJBA Cc1cccc(C2=N/C(=C/c3cc([N+](=O)[O-])ccc3OCc3ccc(F)cc3)C(=O)O2)c1 2821964 JPDAMRUFZFFQJL-FYJGNVAPSA-N 432.407 4.966 5 50 IJBA CCCCc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)cc3n2)cc1 9906408 JBQIHIHAWCCCDI-UHFFFAOYSA-N 445.479 4.932 5 50 IJBA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1 2976224 MULNPEADWQTHLL-UHFFFAOYSA-N 448.460 4.538 5 50 IJBA Cc1ccc2nc(NC(=O)c3nn(C45CC6CC(CC(C6)C4)C5)cc3[N+](=O)[O-])sc2c1 12649469 PMBHTTNTQPXALO-UHFFFAOYSA-N 437.525 4.887 5 50 IJBA COc1cc(/C=C2\SC(=N)NC2=O)ccc1Oc1cc([N+](=O)[O-])ccc1C(F)(F)F 16212393 NDLZSETXDCCTSY-CHHVJCJISA-N 439.371 4.553 5 50 IJBA Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)cc1I 1122012 CPMXREVTMCFZKL-UHFFFAOYSA-N 430.629 4.722 5 50 IJBA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1[N+](=O)[O-] 2880826 CUGSTTGUBGWQSQ-UHFFFAOYSA-N 441.465 4.568 5 50 IJBA CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3ccc(C)cc3C)cc12 19800384 DQLTUJYAGDGJCO-UHFFFAOYSA-N 443.459 4.934 5 50 IJBA Cc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1cc2ccccc2o1 1138821 UTLSVNDZXJWPCQ-UHFFFAOYSA-N 445.431 4.919 5 50 IJBA COc1cc2ccc3c(CCN(C)C(=O)C4CCC4)cc(OC)c(OC)c3c2cc1OC 263586149 QPXIULKSHYMQLV-UHFFFAOYSA-N 437.536 4.828 5 50 IJBA biogenic Cc1cccc(C2=NN(C(=O)CCN3CCC(C)CC3)[C@@H](c3ccccc3[N+](=O)[O-])C2)c1 170618904 KMDGQKREIKXHLG-XMMPIXPASA-N 434.540 4.703 5 50 IJBA Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCc2ccccc2Cl)n1-c1ccccc1 12427694 OXEMSAAKKPSWIY-UHFFFAOYSA-N 440.916 4.674 5 50 IJBA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)oc2c1 1171078 LJJLONGEMFLDIS-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA Cc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)c(Cl)ccc3s2)cc1[N+](=O)[O-] 2881144 HHIZFTLQTQWXPP-UHFFFAOYSA-N 441.321 4.947 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC 239402661 QXIIYRSAALKDIP-RDPSFJRHSA-N 431.448 4.854 5 50 IJBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC 9097037 FYCRWTQRUOINOS-UHFFFAOYSA-N 444.447 4.717 5 50 IJBA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Cl 16115851 HNCULKOXWWPFSU-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA COc1ccc(N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 6136541 DPLOPMLYOFNCMQ-OAHLLOKOSA-N 448.690 4.638 5 50 IJBA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 1065253 PVLAOMQZPOXEFH-UHFFFAOYSA-N 427.844 4.597 5 50 IJBA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccs1)[C@@H]3c1ccc([N+](=O)[O-])cc1 12371477 JQPDCTQLWUKKLR-JOCHJYFZSA-N 433.489 4.934 5 50 IJBA O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 991232 CTFVQQHOYXWADM-UHFFFAOYSA-N 445.383 4.533 5 50 IJBA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc([N+](=O)[O-])c1 1171116 BOILUSQTJZSVBJ-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA COc1ccc([C@@H]2CC(c3ccccc3[N+](=O)[O-])=NN2C(=S)NCc2ccccc2)cc1 252488732 IXRPSOSLEMKDGL-QHCPKHFHSA-N 446.532 4.829 5 50 IJBA CCOC(=O)c1c(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)sc(C)c1C 6154143 BQFJYQVLVJAZCC-UHFFFAOYSA-N 431.514 4.692 5 50 IJBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 17101507 CXFVNHBYFKCZGL-OALUTQOASA-N 437.525 4.517 5 50 IJBA O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c25)c43 1575617 FVDOBFPYBSDRKH-UHFFFAOYSA-N 428.352 4.530 5 50 IJBA CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 2998838 LWEJDWJMJFMSLL-LDADJPATSA-N 446.506 4.780 5 50 IJBA Cc1cc(C)c2c(n1)sc1c2ncn2nc(-c3ccc(Cn4nc(C)cc4C)o3)nc12 2740454 XFROEMVKQUNBQH-UHFFFAOYSA-N 429.509 4.626 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccccc2[N+](=O)[O-])n2cnc(-c3ccc(C)cc3)cc12 19912806 YOCFLWLABDIALB-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA COc1cccc2cc(-c3nc(-c4cc5cc([N+](=O)[O-])ccc5oc4=O)cs3)c(=O)oc12 2878967 BMJMLDAUSZPWNQ-UHFFFAOYSA-N 448.412 4.607 5 50 IJBA O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cccc(Br)c1 8885074 WVXMNPUEHOBTAU-UHFFFAOYSA-N 446.223 4.608 5 50 IJBA Cc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(Cl)cc2)cc1 15722519 MIDABNQKLFWMGG-KGENOOAVSA-N 435.867 4.966 5 50 IJBA COc1ccc(C(=O)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2Cl)cc1[N+](=O)[O-] 1004649 GZDCLZXEYQMZHY-UHFFFAOYSA-N 437.843 4.551 5 50 IJBA O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 1140964 TWQIQLSMRJSVSF-UHFFFAOYSA-N 440.253 4.862 5 50 IJBA O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1[N+](=O)[O-] 2881052 KLNAGWONYPRQKS-UHFFFAOYSA-N 448.529 4.676 5 50 IJBA O=C(NCCc1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccc2oc(Cc3ccccc3)nc2c1 952876519 URQYADWDVBPVML-UHFFFAOYSA-N 440.459 4.781 5 50 IJBA COc1ccccc1N1CCN(c2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)CC1 8818255 RDBUREJMGDFNAD-UHFFFAOYSA-N 441.491 4.540 5 50 IJBA CCCCNC(=O)/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1 8854734 YZMUNYFVXBUSAV-LTGZKZEYSA-N 433.464 4.542 5 50 IJBA O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1ccc([N+](=O)[O-])cc1 1132186 ZOYQLRQHDUSQBE-UHFFFAOYSA-N 427.214 4.746 5 50 IJBA COC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 97756886 DLYLXCJYKOJUFH-HSZRJFAPSA-N 446.459 4.738 5 50 IJBA Cc1cccc2c1N(C(=O)c1ccn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)n1)CCC2 2325862336 QNUPOPPVNCCVJW-UHFFFAOYSA-N 431.279 4.989 5 50 IJBA O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385944 HBORLQMDGYDDBJ-KRWDZBQOSA-N 446.459 4.519 5 50 IJBA O=[N+]([O-])c1ccc(N2CCCCC2)cc1SCCOc1nonc1-c1ccccc1 8383366 IENMANSIXAQUSC-UHFFFAOYSA-N 426.498 4.806 5 50 IJBA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc2c1 878068 AHLFAEGCCFLRFI-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 1853861 IPPAUTOBDWNELX-UHFFFAOYSA-N 447.749 4.779 5 50 IJBA in-vitro Cc1cccc(C2=NN(C(=O)CCN3CCC[C@H](C)C3)[C@H](c3ccccc3[N+](=O)[O-])C2)c1 170619399 UDGIZZYVUDTVBX-CYFREDJKSA-N 434.540 4.703 5 50 IJBA O=C1[C@H]2[C@H]3C(=Cc4ccc([N+](=O)[O-])cc4)[C@@H](C4=C3[C@H]3CC[C@H]4C3)[C@H]2C(=O)N1c1ccccc1 101081025 PPEHMHJAOKIQNY-LVVKVMESSA-N 438.483 4.770 5 50 IJBA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)cc1 1109479 XKQFJLABAAKRPR-UHFFFAOYSA-N 426.432 4.902 5 50 IJBA O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N1CCC[C@H](c2n[nH]c(C3CC3)n2)C1 498889573 GDHZWCJFYITSDB-INIZCTEOSA-N 449.536 4.761 5 50 IJBA CCOC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2cnc(-c3cccc(C)c3)cc12 1100688 AFRCKVXSKLBXNR-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 8720886 RWECMNQGZZYHGX-UHFFFAOYSA-N 443.415 4.800 5 50 IJBA CC(C)(C)CNc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1[N+](=O)[O-] 9971702 PNKHRNWGXQMULF-UHFFFAOYSA-N 430.936 4.669 5 50 IJBA Cc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)ccc1[N+](=O)[O-] 2084751 SQDVKAASXLUYPM-UHFFFAOYSA-N 448.497 4.656 5 50 IJBA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 16447940 NKBBNOGCDCATRC-UHFFFAOYSA-N 427.844 4.597 5 50 IJBA O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1ccc([N+](=O)[O-])cc1 955647 AMTIGBSIVBRFNY-UHFFFAOYSA-N 442.294 4.844 5 50 IJBA Cc1ccc(OCc2ccc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)o2)c([N+](=O)[O-])c1 2755185 OXEJRDFRQGOLCI-UHFFFAOYSA-N 443.481 4.611 5 50 IJBA O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Br)c1cc(Cl)ccc1Cl 16385670 RCXQUQGOHCFZBW-UHFFFAOYSA-N 449.113 4.791 5 50 IJBA Cc1ccc(NS(=O)(=O)c2ccc(N[C@@H](c3ncc[nH]3)C(C)C)c([N+](=O)[O-])c2)c(C)c1 225814743 SPZLKWHFBOIQPV-HXUWFJFHSA-N 443.529 4.545 5 50 IJBA Cc1cc(C(=O)COC(=O)c2c[nH]c3cccc([N+](=O)[O-])c23)c(C)n1CCc1ccccc1 1875344482 FLEKPIQGULUVMA-UHFFFAOYSA-N 445.475 4.777 5 50 IJBA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1 2386994 ODIITDVCGARGIW-JOCHJYFZSA-N 432.432 4.649 5 50 IJBA COc1ccc(Nc2nc(NNc3cccc(C(F)(F)F)c3)nc(C)c2[N+](=O)[O-])cc1 23634393 VIJPELJHRKECIL-UHFFFAOYSA-N 434.378 4.903 5 50 IJBA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3)nc2c1 1172999 SOUSKPKOODXQSR-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA COc1c(Cl)cc(Cl)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 13946291 LZARNWZHVPAEAO-UHFFFAOYSA-N 444.702 4.526 5 50 IJBA CCc1c(C)sc2ncn3nc(-c4cccc(Cn5nc(C)c([N+](=O)[O-])c5C)c4)nc3c12 2808895 ZDNNCRAZQNVPRB-UHFFFAOYSA-N 447.524 4.647 5 50 IJBA O=C(Nc1ccccc1OCCn1ccnc1)c1ccc(Oc2ccccc2[N+](=O)[O-])cc1 2325748754 BDLBMALMSKUXRV-UHFFFAOYSA-N 444.447 4.915 5 50 IJBA O=c1oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])ccc2c2c1CCC2 9363820 GJJKIWAXKYHLLV-UHFFFAOYSA-N 436.298 4.909 5 50 IJBA CC(C)OC(=O)[C@@H](Cc1ccccc1)N1COc2ccc3c(oc(=O)c4ccccc43)c2C1 20109933 SQNAZAYNEKHQLU-HSZRJFAPSA-N 443.499 4.661 5 50 IJBA Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 2755935 OLNUMJFTLOYSKM-UHFFFAOYSA-N 440.503 4.991 5 50 IJBA COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1Cl 1146041 WUWDHWYKUTXVTN-UHFFFAOYSA-N 437.843 4.551 5 50 IJBA O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 2890331 SXXAYTQHQZVLNY-UHFFFAOYSA-N 431.404 4.611 5 50 IJBA O=C(Nc1ccc(OCCn2ccnc2)cc1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 2325723652 HREBNWYGJUKNFF-UHFFFAOYSA-N 444.447 4.915 5 50 IJBA COc1ccc(C(=O)N2c3ccccc3N(Cc3ccc([N+](=O)[O-])cc3)C(=O)C2(C)C)cc1 971211 FNCFYJSQRUKOMO-UHFFFAOYSA-N 445.475 4.576 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2c(Br)c1OC 16195944 GAPXZHCSBKDOOK-UHFFFAOYSA-N 431.242 4.780 5 50 IJBA Cc1cc(Oc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc(-c2cccnc2)n1 301130431 TXJKVTYODBRBDW-UHFFFAOYSA-N 427.420 4.800 5 50 IJBA O=C(Nc1ccccc1I)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 1111444 ITHVFMCJBLTLPR-UHFFFAOYSA-N 434.189 4.712 5 50 IJBA O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Br)c([N+](=O)[O-])c1 1164742 ONLMRIYNWGCRLQ-UHFFFAOYSA-N 441.237 4.829 5 50 IJBA aggregator CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 2763807 NVFNSMKMLITKTD-UHFFFAOYSA-N 426.450 4.761 5 50 IJBA O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1cccn2cc(-c3ccccc3)nc12 1075907 HFVWCLMSQCLDER-UHFFFAOYSA-N 444.476 4.517 5 50 IJBA Cc1ccc(C(C)C)c(OC(=O)C[S@@](=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 12289034 FEWCPNCZOGMBRA-LJAQVGFWSA-N 429.416 4.759 5 50 IJBA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1[N+](=O)[O-] 2996901 YYQWQNUBNNMHGK-UHFFFAOYSA-N 434.502 4.998 5 50 IJBA O=[N+]([O-])c1ccc(N2CCN(P(=O)(Oc3ccccc3)Oc3ccccc3)CC2)cc1 3878821 DTUHFXBETRTMSY-UHFFFAOYSA-N 439.408 4.983 5 50 IJBA CC(C)OC(=O)c1ccc(Cn2cnc3scc(-c4cccc([N+](=O)[O-])c4)c3c2=O)cc1 957792 UIHMJBLXFGNYCL-UHFFFAOYSA-N 449.488 4.647 5 50 IJBA Cc1cc(Oc2ccc(C(=O)Nc3cccnc3)cc2)nc(-c2cccc([N+](=O)[O-])c2)n1 301280022 ZUKDAMIHMKJNBO-UHFFFAOYSA-N 427.420 4.800 5 50 IJBA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1[N+](=O)[O-] 1228863 PGQNRXBUTLWXMH-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 4045090 WJRTZZALFDZGOO-QHCPKHFHSA-N 433.533 4.777 5 50 IJBA CCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(Cc2ccccc2)CC1)c1ccccc1 55211082 JGVZGMACXDYQEQ-UHFFFAOYSA-N 444.535 4.584 5 50 IJBA Cc1cc(Cc2noc(-c3cc4cccc(C(F)(F)F)c4nc3O)n2)ccc1[N+](=O)[O-] 1875328462 SRGPVUXXNAVNLQ-UHFFFAOYSA-N 430.342 4.817 5 50 IJBA COc1cc(C(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc(OC)c1OC 1136406 AJHUWZMANANBSX-UHFFFAOYSA-N 439.420 4.770 5 50 IJBA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 1192969 BAAZSWCSQDSNSH-MOSHPQCFSA-N 430.416 4.527 5 50 IJBA O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@H]1CCCN1C(=O)C1CCCCC1 1875255180 IIRKLFKRXPGUQQ-OAQYLSRUSA-N 433.504 4.561 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cc1 2506203 DZCMTKSNSCHBMZ-UHFFFAOYSA-N 434.408 4.624 5 50 IJBA Cc1cc(OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)c(C(C)C)cc1Br 674710 LHZUNXPCVOOLSL-UHFFFAOYSA-N 425.254 4.946 5 50 IJBA CC(=O)c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 3131458 NDJHUDNTTONXGD-UHFFFAOYSA-N 443.415 4.780 5 50 IJBA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 9290976 GETPTLFRXMZACI-UHFFFAOYSA-N 431.477 4.573 5 50 IJBA O=C(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2c(Br)cccc12 1183458 QEZDEUFJMYTXQY-UHFFFAOYSA-N 448.273 4.776 5 50 IJBA Cc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 9601741 OIEVJSMBVHMSNO-UHFFFAOYSA-N 444.535 4.520 5 50 IJBA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)ccc2C)cc1 2879708 JABJAGLQLFVFMF-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA CCOc1ccc(C(=O)Nc2ccc([N+](=O)[O-])c(NC(=O)c3ccc(OCC)cc3)c2)cc1 16246780 WRUQDZFUTJXZPE-UHFFFAOYSA-N 449.463 4.897 5 50 IJBA CCOC(=O)c1c(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CCCCCC2 2763720 BAZUBIIDCCWACS-UHFFFAOYSA-N 432.498 4.753 5 50 IJBA Cc1ccc(OC(F)F)c(NC(=O)c2ccccc2Cn2nc(C)c([N+](=O)[O-])c2C)c1 2796542 JXMHAHBRGTXLIC-UHFFFAOYSA-N 430.411 4.619 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 13331623 NSSUTCNGWBMTKH-UHFFFAOYSA-N 429.864 4.762 5 50 IJBA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccccc1 1148543 GZGYDHDHDOFYHK-KRWDZBQOSA-N 449.532 4.958 5 50 IJBA O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1N=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 225518812 QQGABZXWRHVLEH-QGZVFWFLSA-N 440.799 4.741 5 50 IJBA O=C(OCc1cc(=O)oc2ccc3ccccc3c12)[C@@H]1CCCN1C(=O)C1CCCCC1 1875255179 IIRKLFKRXPGUQQ-NRFANRHFSA-N 433.504 4.561 5 50 IJBA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 1002215 LIQZPVWARNQBGN-UHFFFAOYSA-N 440.477 4.685 5 50 IJBA CCc1cc(Br)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1 3132641 INHYHDKFHYDJMZ-UHFFFAOYSA-N 429.064 4.901 5 50 IJBA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(F)c([N+](=O)[O-])c4)c3n2)cc1 1005629 ZKHIQYISGRKIDV-UHFFFAOYSA-N 441.369 4.942 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccc(C)cc3)cc12 1100686 XIUSZSLHFLDJRQ-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OC(=O)c2ccccc2)cc1 1122407 VKHFFULRLZWPQC-UHFFFAOYSA-N 439.807 4.507 5 50 IJBA CCc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)cc1 55211081 ZUTGTISCKPFBMI-UHFFFAOYSA-N 444.535 4.732 5 50 IJBA O=C(NC(=S)Nc1cccc(Br)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 1065742 CEHQRVXHAPAWRN-UHFFFAOYSA-N 446.282 4.744 5 50 IJBA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1[N+](=O)[O-] 1145189 OMYRDXRSVDOSCV-UHFFFAOYSA-N 426.450 4.761 5 50 IJBA COc1cc(OC)c(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1Cl 2862438 YWLMJQYWQJBZEX-UHFFFAOYSA-N 439.902 4.606 5 50 IJBA CCCCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccc(C)cc1 2565226 RJEVELVOTASIMJ-JWGURIENSA-N 447.491 4.850 5 50 IJBA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC 25579147 RVTLAANSORGHHA-HYBUGGRVSA-N 431.448 4.854 5 50 IJBA CC(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 9635661 ODGMKGCLLJNOAZ-UHFFFAOYSA-N 448.523 4.886 5 50 IJBA O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)C(c1ccccc1)c1ccccc1 1183103 DUURJVWTQUCSHF-UHFFFAOYSA-N 425.897 4.893 5 50 IJBA COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 1112270 GLCZQNMPUBXOES-UHFFFAOYSA-N 444.447 4.717 5 50 IJBA CC(C)(C)CNc1cc(N2CCN(C(=O)c3ccccc3Cl)CC2)ccc1[N+](=O)[O-] 9971679 HMDWPOGXGFUFQV-UHFFFAOYSA-N 430.936 4.669 5 50 IJBA CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1CC 1140836 QPXRRMJKUGMBMA-UHFFFAOYSA-N 439.541 4.729 5 50 IJBA COc1cc(C)ccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\SC(=S)N=C1O 16212422 GHLXLMCRFHGADO-WQRHYEAKSA-N 446.506 4.699 5 50 IJBA CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c(OCC)c1 22276088 NHPZZTSFQFJPEO-YBFXNURJSA-N 428.466 4.629 5 50 IJBA C[C@@H](Nc1cc(N2CCN(C(=O)c3cccs3)CC2)ccc1[N+](=O)[O-])c1ccccc1 9720305 GSLIMICPXQCGEV-QGZVFWFLSA-N 436.537 4.792 5 50 IJBA Cc1cc2nc3s/c(=C\c4ccc(-c5cc([N+](=O)[O-])c(C)cc5C)o4)c(=O)n3c2cc1C 6459150 KYCNNSYVNQBUHU-YVNNLAQVSA-N 445.500 4.859 5 50 IJBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@H]1C[C@H]1c1ccc(C)cc1 17101497 NREGKOVGZOJEGN-OALUTQOASA-N 437.525 4.517 5 50 IJBA COc1cccc(N2C(=O)c3cccc4c(N5CCCCC5)c([N+](=O)[O-])cc(c34)C2=O)c1 4172062 MTNKRUAPUNVNTE-UHFFFAOYSA-N 431.448 4.548 5 50 IJBA CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1 864021878 GVWDQQZOBZJHPE-FQEVSTJZSA-N 448.953 4.865 5 50 IJBA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(I)cc1 1164773 PEDJMLAEKQQSOM-KRXBUXKQSA-N 428.613 4.505 5 50 IJBA COc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)C3=O)cc1 17209539 UDCANTFWWZYEOR-QHCPKHFHSA-N 426.432 4.743 5 50 IJBA Nc1ccc(-c2nnc([C@H]3Cc4ccccc4CN3Cc3ccccc3)o2)cc1[N+](=O)[O-] 1328415055 JSYJJFMSXPROAY-JOCHJYFZSA-N 427.464 4.527 5 50 IJBA CCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1Cl 1156228 HMTOUKLEBBZPLI-UHFFFAOYSA-N 434.901 4.637 5 50 IJBA COc1cc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1-c1cc2ccccc2oc1=O 1070942 XLUVODZYJDVNMW-UHFFFAOYSA-N 430.416 4.938 5 50 IJBA O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 13954690 LHMSHLWYQPENSG-UHFFFAOYSA-N 435.911 4.796 5 50 IJBA O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19759881 LAAVPDRZWFXNQG-UHFFFAOYSA-N 435.911 4.796 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H](c2ccc(Br)cc2)N(C(C)C)C1=O 328595341 RMVRDXMBEFLYGJ-QGZVFWFLSA-N 432.274 4.584 5 50 IJBA O=[N+]([O-])c1ccccc1[C@@H]1CC(c2cccc(Cl)c2)=NN1S(=O)(=O)c1ccccc1 225782117 IYMSDXRYFLUUEC-NRFANRHFSA-N 441.896 4.788 5 50 IJBA O=C(/C=C/c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 9730810 ACEXRXMFCLJAQM-QHHAFSJGSA-N 440.714 4.917 5 50 IJBA Cc1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ncccc2o1 12856127 ULQZXSJPSJLGPN-UHFFFAOYSA-N 443.463 4.959 5 50 IJBA COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(F)cc1)CC2 716122 HEZSEVAJPMMFHQ-QHCPKHFHSA-N 436.439 4.539 5 50 IJBA CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc([N+](=O)[O-])cc3)cc12 2667152 IYIUNHJYGUQUKB-UHFFFAOYSA-N 448.225 4.808 5 50 IJBA biogenic CC1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 16448087 WAHMSMOXUHPOKW-UHFFFAOYSA-N 432.933 4.611 5 50 IJBA Cn1nccc1-c1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3ncn2n1 13644303 NENCVHNEBJESLH-UHFFFAOYSA-N 441.398 4.567 5 50 IJBA COc1ccc(C2=NN3[C@H](c4cccc([N+](=O)[O-])c4)Oc4ccccc4[C@H]3C2)cc1OC 36352145 QXIIYRSAALKDIP-YKSBVNFPSA-N 431.448 4.854 5 50 IJBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H]1C[C@@H]1c1ccc(C)cc1 17101502 CXFVNHBYFKCZGL-MOPGFXCFSA-N 437.525 4.517 5 50 IJBA CCN(CC)CCC[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 4866119 NWFYVNXZVPKUPD-LJQANCHMSA-N 427.545 4.756 5 50 IJBA O=Cc1ccc(-c2ccc(Br)cc2C(=O)OCc2ccc([N+](=O)[O-])cc2)o1 1161197 PQOSUEBEPDSTSH-UHFFFAOYSA-N 430.210 4.787 5 50 IJBA CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1[N+](=O)[O-] 1173594 XDPDOGUCRUNWAA-UHFFFAOYSA-N 447.822 4.793 5 50 IJBA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Cl 1230708 ZAIXKEBUZQRHKZ-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA Cc1cc(C)c(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c(C)c1 8855026 JTRKVUFIUYMXES-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA O=C(N/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)N1CCCCC1)c1ccccc1 852056 HOCGGWABDPGSMZ-OQKWZONESA-N 445.475 4.638 5 50 IJBA COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1NC(=O)c1cc2ccccc2o1 1004374 MCGHNIXZTRTJPE-UHFFFAOYSA-N 431.404 4.854 5 50 IJBA Cc1ccc(NC(=O)c2ccc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 8691986 COHWFKJGCBMCPO-UHFFFAOYSA-N 437.368 4.716 5 50 IJBA aggregator O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 16430573 XIBWNMQOHKARFH-UHFFFAOYSA-N 436.493 4.761 5 50 IJBA COc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 951454 WULPWRWDPLTNIX-UHFFFAOYSA-N 437.290 4.681 5 50 IJBA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1cccc([N+](=O)[O-])c1 9088507 KNBMPGPDGPQLCF-UHFFFAOYSA-N 425.253 4.682 5 50 IJBA CC(C)OC(=O)/C(NC(=O)c1ccccc1)=C1\c2ccccc2-c2ccc([N+](=O)[O-])cc21 15684577 WKGBATGKEOCSML-FCQUAONHSA-N 428.444 4.716 5 50 IJBA CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 1110490 XXTOMGSGFDGNEZ-UHFFFAOYSA-N 426.476 4.996 5 50 IJBA O=C(NCc1c(OC(=O)c2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1ccccc1 1228717 OYBZIOIRAUARRO-UHFFFAOYSA-N 426.428 4.897 5 50 IJBA O=C(c1cccc(F)c1)N1CCN(c2ccc([N+](=O)[O-])c(SCc3ccco3)c2)CC1 9720324 WGDCJVNSGKGAGU-UHFFFAOYSA-N 441.484 4.582 5 50 IJBA CC(C)(NC(=O)C[C@](C)(C(=O)O)c1ccc(Cl)c(Cl)c1)c1ccc([N+](=O)[O-])cc1 1875323938 DEYJLPOKDNRMCI-FQEVSTJZSA-N 439.295 4.686 5 50 IJBA O=[N+]([O-])c1cccc(-c2nc(N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1 55514437 MNDFCOYSVQBDCJ-UHFFFAOYSA-N 425.492 4.527 5 50 IJBA CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cc2cccc(OC)c2o1 2875535 IDBTZLINHJHDPA-UHFFFAOYSA-N 438.465 4.603 5 50 IJBA Cc1ccc(C(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)cc1[N+](=O)[O-] 2324746 OTMVRKNARJPIBZ-UHFFFAOYSA-N 434.448 4.591 5 50 IJBA O=C(Nc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 2929290 MJIAVJYWPKKORZ-UHFFFAOYSA-N 440.799 4.661 5 50 IJBA Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(c2ccccc2)OC1=O 2991370 NXSKHQYPWCKJTK-PGMHBOJBSA-N 444.443 4.706 5 50 IJBA O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccn(COc2cccc(C(F)(F)F)c2)n1 8782581 XNEZIYQDVYZOOZ-UHFFFAOYSA-N 440.765 4.752 5 50 IJBA Cc1cc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccccc1 1171034 YDDKYDGFRPTIRQ-UHFFFAOYSA-N 448.504 4.591 5 50 IJBA Cc1ccc(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)cc1[N+](=O)[O-] 4149960 LWNMRAKARAFWFQ-UHFFFAOYSA-N 428.466 4.605 5 50 IJBA O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1c2ccccc2Sc2ccccc21 16448173 XPXBQIYCICLZAT-UHFFFAOYSA-N 433.489 4.875 5 50 IJBA Cc1ccc(-c2nc(NC(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)sc2C)cc1 2735336 ZMWWFWSGYRQTEM-UHFFFAOYSA-N 433.493 4.832 5 50 IJBA COc1cccc(C2=NN3[C@H](c4ccc([N+](=O)[O-])cc4)Oc4c(OC)cccc4[C@H]3C2)c1 248245958 MAMKIQCRECKRFS-QPPBQGQZSA-N 431.448 4.854 5 50 IJBA Cc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2C1=O 10060544 RIZDOVSJCLVQAK-UHFFFAOYSA-N 435.823 4.610 5 50 IJBA CCNc1nc2c(s1)c(=O)[nH]c1c2sc2nc(C(F)F)cc(-c3cnn(C)c3C)c21 20607631 WLILXHPLNHWHGM-UHFFFAOYSA-N 446.508 4.826 5 50 IJBA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)Nc2nc3ccccc3n21 13124556 WPGNVRCXQYUTIU-JOCHJYFZSA-N 425.448 4.981 5 50 IJBA CCCOc1ccc([N+](=O)[O-])cc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 15016204 ASJMLXHUVZIIRV-LJQANCHMSA-N 439.497 4.851 5 50 IJBA COc1ccc(C2=NN3[C@H](c4ccc([N+](=O)[O-])cc4)Oc4ccccc4[C@H]3C2)cc1OC 239403356 RVTLAANSORGHHA-YKSBVNFPSA-N 431.448 4.854 5 50 IJBA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2C(N)=O)C1 1217883 MZZSPEDYVXQZHE-CQSZACIVSA-N 429.542 4.857 5 50 IJBA COc1ccc(CN2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1OCc1ccccc1 9933536 VJFCDIHDCVWOQN-UHFFFAOYSA-N 447.535 4.500 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2cnc(-c3ccccc3C)cc12 19800365 ZYUQVHMVBPSDDJ-UHFFFAOYSA-N 429.432 4.626 5 50 IJBA CCc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccccc4)c3)CC2)cc1 9089761 MCJMHWQVTOPEHS-UHFFFAOYSA-N 444.535 4.732 5 50 IJBA O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O)c1ccccc1 1161278 IDTXBWSDAFXSHG-NDENLUEZSA-N 434.429 4.774 5 50 IJBA CCOc1cc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc(OCC)c1OCC 9111373 XNKRBAAMYDQAFK-UHFFFAOYSA-N 431.470 4.653 5 50 IJBA O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc12)[C@H]1CC(c2ccccc2O)=NO1 1126406 NNZQSCBKTHWHDF-HSZRJFAPSA-N 443.415 4.845 5 50 IJBA O=[N+]([O-])c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cs/c2=N\Cc2cccnc2)cc1 104272926 QOVDSSLGXPWSJY-LNVKXUELSA-N 433.449 4.518 5 50 IJBA Cc1ccc(COc2c(C)cc(CN(C)C(=O)c3[nH]nc([N+](=O)[O-])c3Cl)cc2C)cc1 1443988107 DAHDRPWLLBOOBN-UHFFFAOYSA-N 442.903 4.748 5 50 IJBA COc1cccc(Oc2coc3cc(OC(=O)c4ccc([N+](=O)[O-])cc4)ccc3c2=O)c1 1132260 AHPWRQBWKRXCQI-UHFFFAOYSA-N 433.372 4.721 5 50 IJBA biogenic O=C(Nc1cccc(F)c1)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 106098854 OVBRIZRWKKTAPY-UHFFFAOYSA-N 441.331 4.546 5 50 IJBA COC(=O)c1ccccc1C(=O)c1ccc(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 1431854 UFKNQZUXCDFZMF-UHFFFAOYSA-N 433.445 4.640 5 50 IJBA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1 2853536 ZERHAWUHUUBVOK-UHFFFAOYSA-N 431.400 4.639 5 50 IJBA Cc1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(Cl)c1 13946144 RIEWMELMIWDZPT-UHFFFAOYSA-N 427.810 4.538 5 50 IJBA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1[N+](=O)[O-] 2386996 DRESTDPDCGPKNI-OAQYLSRUSA-N 432.432 4.649 5 50 IJBA in-vitro Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 2811821 RZXRZBLKARUBQO-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 4162470 VZSGTFDXPGLROS-UHFFFAOYSA-N 446.463 4.509 5 50 IJBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 1188824 FNCWYAONLDZHSY-UHFFFAOYSA-N 437.411 4.801 5 50 IJBA O=C(Nc1ccc2ccccc2c1)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1028198 MQURNXSKGCNHBA-UHFFFAOYSA-N 437.411 4.801 5 50 IJBA Cn1c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2sc3c(c2c1=O)CCC3 16382054 SBELNULYGYIKDN-UHFFFAOYSA-N 427.429 4.562 5 50 IJBA O=C(c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)N1CCOC2(CCCCCC2)C1 444231727 IKBQBTXYZNKOBN-UHFFFAOYSA-N 426.463 4.525 5 50 IJBA COc1cc([N+](=O)[O-])cc2cc(C(=O)Nc3ccccc3Oc3ccccc3)c(=O)oc12 1158874 IRWZOJOERMUHAC-UHFFFAOYSA-N 432.388 4.754 5 50 IJBA C[C@H](NC(=O)c1cc(F)cc2c(=O)c3cc(F)ccc3[nH]c12)[C@@H]1Oc2ccccc2[C@H]1C 444225498 LHOFRRCCYWUTIG-RSPPDBIESA-N 434.442 4.643 5 50 IJBA O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1 1193214 IENLOXHEFNRJBK-WJDWOHSUSA-N 439.221 4.962 5 50 IJBA Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3O)nc2c1 4088134 AOBFDJIVMQWLRA-UHFFFAOYSA-N 448.460 4.544 5 50 IJBA O=[N+]([O-])c1cccc(NC(=S)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1 2855105 ZBUZMMXIEIYUON-UHFFFAOYSA-N 429.505 4.934 5 50 IJBA CCOc1c(OC(C)=O)ccc(/C=C/c2ccc3cccc(OC(C)=O)c3n2)c1[N+](=O)[O-] 8666155 KQMWGMYCERRTFP-FMIVXFBMSA-N 436.420 4.563 5 50 IJBA Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 1154747 ASXZTNUYSCHVPN-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4)ccc3o2)cc1 2984056 PZANKUUPPABDCA-UHFFFAOYSA-N 448.460 4.538 5 50 IJBA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)C[C@H]1C 22064357 MPNXWVURGRCHGY-CQSZACIVSA-N 440.887 4.563 5 50 IJBA Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)c([N+](=O)[O-])c1 4010592 ILCZWDNGBWEAHK-UHFFFAOYSA-N 434.408 4.624 5 50 IJBA O=C(Nc1cc([N+](=O)[O-])cc2oc(-c3ccccc3)cc12)[C@@H]1CC(c2ccccc2O)=NO1 1126408 NNZQSCBKTHWHDF-QHCPKHFHSA-N 443.415 4.845 5 50 IJBA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COc1ccc([N+](=O)[O-])cc1 706846 FTMXJYDRKZIBEJ-UHFFFAOYSA-N 426.450 4.518 5 50 IJBA CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1 9403888 ADBAUJRYQYYYAY-UHFFFAOYSA-N 435.446 4.874 5 50 IJBA COc1ccc(C)cc1NC(=O)[C@H]1CCCN1c1nc2c([N+](=O)[O-])c(Cl)ccc2s1 2325862351 QVQQMUWAHANKCL-CQSZACIVSA-N 446.916 4.782 5 50 IJBA O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccccc1[N+](=O)[O-] 1129693 FRPBYEWVVSBIAG-UHFFFAOYSA-N 435.505 4.717 5 50 IJBA Cc1ccc(CN2CC[C@@H](CN(C)Cc3coc(-c4ccc([N+](=O)[O-])cc4)n3)C2)s1 408516878 LVZGFRHSICRTTN-KRWDZBQOSA-N 426.542 4.574 5 50 IJBA Cc1ccc2nc([C@H]3CCCN(C(=O)c4ccc5[nH]c6ccccc6c(=O)c5c4)C3)[nH]c2c1 444239268 MCOFHHZVDPHHOO-SFHVURJKSA-N 436.515 4.886 5 50 IJBA Cc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCCc4ccccc4)c3)CC2)c1 8816635 QPGVJUNBQNCFMT-UHFFFAOYSA-N 444.535 4.520 5 50 IJBA CC1(C)OC(=O)N(c2ccccc2)[C@@]12C=Cc1cc(Br)cc([N+](=O)[O-])c1O2 833888 FVKKWBRHKHNXLX-LJQANCHMSA-N 431.242 4.895 5 50 IJBA COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1[N+](=O)[O-] 2979813 YSFOCRLVYVVICW-UHFFFAOYSA-N 434.688 4.690 5 50 IJBA COc1ccc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)c2ccccc2[N+](=O)[O-])cc1 328596815 AIKIXIXAKCHSGH-JOCHJYFZSA-N 446.419 4.503 5 50 IJBA O=C(Nc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])c(Cl)c1)c1ccccc1[N+](=O)[O-] 2176547 ZOXLMQWOSYCAPB-UHFFFAOYSA-N 440.799 4.661 5 50 IJBA O=[N+]([O-])c1ccc(N2CCC(Nc3ncccc3Cl)CC2)nc1OCc1ccccc1 2325862096 JCQZKHPVENDDSN-UHFFFAOYSA-N 439.903 4.698 5 50 IJBA Cc1ccccc1NC(=O)c1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1Cl 2874945 LTLXKIHFPJTADR-UHFFFAOYSA-N 446.868 4.577 5 50 IJBA O=c1oc2cc(O)c([N+](=O)[O-])cc2cc1-c1csc(-c2ccc(Br)cc2)n1 16513715 VJWIYVSGOLGTAU-UHFFFAOYSA-N 445.250 4.960 5 50 IJBA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc([N+](=O)[O-])cc3)C[C@H]21 826885 XBWHNBXUPIHMRH-HXUWFJFHSA-N 429.432 4.838 5 50 IJBA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-] 2697222 KJVRNVJFBOPTAW-UHFFFAOYSA-N 432.411 4.848 5 50 IJBA Cc1cccc2oc3cc(NCCCN(C)C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c12 100072674 YOIQRRMRJBAUQE-UHFFFAOYSA-N 427.504 4.613 5 50 IJBA biogenic CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc([N+](=O)[O-])cc1 953147 NLXMKNJWRGDHJW-UHFFFAOYSA-N 426.450 4.518 5 50 IJBA Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2-c2ccccc2)cc1 6246591 IVZNBAYWOVBYOV-UHFFFAOYSA-N 445.504 4.882 5 50 IJBA Cn1cc(C2(c3cn(C)c4ccccc34)C(=O)Nc3ccc([N+](=O)[O-])cc32)c2ccccc21 15016674 YFCPRUMMHBGAGA-UHFFFAOYSA-N 436.471 4.865 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 4290376 KARLZYSLIMWUDG-UKTHLTGXSA-N 434.448 4.843 5 50 IJBA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC 9425443 QXIIYRSAALKDIP-GBXCKJPGSA-N 431.448 4.854 5 50 IJBA Cc1cc(OC(=O)Nc2cc([N+](=O)[O-])ccc2C)c(C)cc1I 1560690 SKMALKQLULZUBS-UHFFFAOYSA-N 426.210 4.736 5 50 IJBA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccccc1[N+](=O)[O-] 2884399 MJJWKGORECTUFL-UHFFFAOYSA-N 435.461 4.898 5 50 IJBA COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c([N+](=O)[O-])c1 9846937 KHQXFPSUOCYIPP-UHFFFAOYSA-N 437.290 4.681 5 50 IJBA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)ccc3o2)c1 1186561 PWOXGBRJFWIQMT-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2C)cc1C 2887056 CNAIAMHGZZNNOI-UHFFFAOYSA-N 439.493 4.573 5 50 IJBA COc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1 9058837 KMABNLRGQPGUPR-HSZRJFAPSA-N 446.532 4.829 5 50 IJBA COc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2cccc([N+](=O)[O-])c2)cc1 1148839 MFACRPCIZHOHFR-UHFFFAOYSA-N 425.828 4.761 5 50 IJBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1 1162923 BROHXNXAFWDWPG-UHFFFAOYSA-N 448.442 4.914 5 50 IJBA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 13946290 AAWANSQQDFRXKS-UHFFFAOYSA-N 442.475 4.933 5 50 IJBA O=c1c2cn(-c3ccc(F)cc3)c3cc(Cl)c([N+](=O)[O-])cc3c-2nn1-c1ccccc1 978735 ALHXFQVQFUKNJZ-UHFFFAOYSA-N 434.814 4.982 5 50 IJBA COc1ccc(N(Cc2cc3cc(C)ccc3[nH]c2=O)C(=O)c2ccc([N+](=O)[O-])cc2)cc1 17138993 QKAFGFQGVKGHOM-UHFFFAOYSA-N 443.459 4.600 5 50 IJBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1 1181683 KGZPDJULIGJAQD-MDWZMJQESA-N 444.472 4.929 5 50 IJBA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@+]2(C)C1 252441079 DRDMQVSMQHFVGE-GERCKSTRSA-N 430.697 4.708 5 50 IJBA biogenic Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5cc(C)c(C)cc5[N+](=O)[O-])o4)c(=O)n3c2c1 2914851 PEEODTSMUPRWHN-NHDPSOOVSA-N 445.500 4.859 5 50 IJBA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 1173482 HEAROGQNZWZTDI-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1[C@@H]1C[C@H]1c1ccc(C)cc1 17101495 NREGKOVGZOJEGN-RBUKOAKNSA-N 437.525 4.517 5 50 IJBA O=C(OC[C@@]12[C@@H]3c4ccccc4[C@@H]1c1ccccc1[C@@H]32)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 257358292 SQEJORIVXQHUOG-XAAVFNBYSA-N 428.400 4.686 5 50 IJBA CCN1C(=O)c2ccc(C(=O)Nc3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2C1=O 1062316 FJPRUEHOUPRHEM-UHFFFAOYSA-N 447.472 4.614 5 50 IJBA CN(C(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1)c1ccccc1 16448227 PISUKRPGDPCVRK-UHFFFAOYSA-N 444.491 4.724 5 50 IJBA CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCc2sccc2[C@H]1c1ccc(Cl)cc1 864021879 GVWDQQZOBZJHPE-HXUWFJFHSA-N 448.953 4.865 5 50 IJBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(Cl)cc1 9070847 ZQNCKSWTKZGTJY-UHFFFAOYSA-N 431.905 4.566 5 50 IJBA O=C(Nc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccc(Cl)cc1Cl 13617154 ZOHPESZPZYUPME-GZTJUZNOSA-N 446.246 4.904 5 50 IJBA Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc1ccc(Cl)cc1[N+](=O)[O-] 920777155 AFHPJTCZXNTKMS-NEPJUHHUSA-N 441.267 4.548 5 50 IJBA O=[N+]([O-])c1ccc(OC/C=C2\Oc3c(Cl)cc(Cl)cc3[C@H]2N2CCOCC2)cc1 22064789 LBZOQMGRTSSNQN-SRFDFFEMSA-N 437.279 4.630 5 50 IJBA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccccc1[N+](=O)[O-] 953149 WZLXZBZZRSJHJZ-UHFFFAOYSA-N 426.450 4.518 5 50 IJBA Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)cc1 1166702 RDBYYTYUHIGLGP-BKUYFWCQSA-N 447.472 4.613 5 50 IJBA CC(C)c1ccc(OC[C@H](C)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 4846195 ZIUABTINNXEGSW-SFHVURJKSA-N 425.529 4.906 5 50 IJBA O=C(Oc1ccc2ccccc2c1)c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 1776003890 CKTBYENGAJINHH-UHFFFAOYSA-N 449.440 4.735 5 50 IJBA O=[N+]([O-])c1cccc([C@@H]2SCCN2S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1 2483808 YVIJKFVDRBZLBN-NRFANRHFSA-N 426.519 4.698 5 50 IJBA O=C(NCc1c(OC(=O)c2ccccc2[N+](=O)[O-])ccc2ccccc12)c1ccccc1 1228718 LEXBDVJQSLALFN-UHFFFAOYSA-N 426.428 4.897 5 50 IJBA CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 2984162 YRGKJNIOEYZOKO-UHFFFAOYSA-N 442.522 4.634 5 50 IJBA COCCn1c(C)cc(C(=O)CSc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1C 2890910 GRNJOOVFGWJZOS-UHFFFAOYSA-N 431.539 4.758 5 50 IJBA Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)C[C@@H]1C 22064361 MPNXWVURGRCHGY-AWEZNQCLSA-N 440.887 4.563 5 50 IJBA O=[N+]([O-])c1ccc(CCN[C@H](Cc2ccccn2)c2ccc(Br)cc2)cc1 170670033 FIMXBXYDWKPKNM-OAQYLSRUSA-N 426.314 4.868 5 50 IJBA COc1ccc2nc(O)c(-c3c4cnn(C)c4nc4c3oc3c(C)c(O)ccc34)cc2c1 253623598 AELGGTJBQMFLJX-UHFFFAOYSA-N 426.432 4.811 5 50 IJBA biogenic O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 1181010 MQNFUMPWQTWNJH-QPJJXVBHSA-N 429.807 4.793 5 50 IJBA CCOC(=O)c1cc(C(=O)c2cccs2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12 1098863 ZOOZQHRQKINBRF-UHFFFAOYSA-N 434.473 4.908 5 50 IJBA Cc1ccc(Cl)cc1NC(=O)c1ccccc1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1136357 VONRYFHVSFZKRQ-UHFFFAOYSA-N 430.869 4.642 5 50 IJBA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1 2235297 LGHZXLRCNDBHDD-UHFFFAOYSA-N 446.444 4.731 5 50 IJBA O=C(Nc1ccc(OCCn2ccnc2)cc1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 2325710623 LEWQPYWAFJEGNQ-UHFFFAOYSA-N 443.463 4.866 5 50 IJBA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1I 1145153 TYVVRGJLXFRDGV-SOFGYWHQSA-N 428.613 4.505 5 50 IJBA CCCCOc1ccc(/C=C2/N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC 2844711 SAPAWTBQWLAJOA-MHWRWJLKSA-N 430.844 4.780 5 50 IJBA Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccc([N+](=O)[O-])cc3Cl)n2)cc1 9108894 RFEBULYZDIDXJW-UHFFFAOYSA-N 432.914 4.807 5 50 IJBA Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)o1 676103 ZMOMHEZQXBWIGZ-UHFFFAOYSA-N 443.674 4.631 5 50 IJBA O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 2844056 RCQLEQSTLITQNU-RUDMXATFSA-N 444.925 4.898 5 50 IJBA O=C(c1cccc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 15799328 IDNQVLAHOXFQOF-UHFFFAOYSA-N 429.398 4.729 5 50 IJBA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19792466 QCYZBFFAGWLCEK-DTQAZKPQSA-N 427.504 4.542 5 50 IJBA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl 1097578 OMJFJRCXWNHLBJ-UHFFFAOYSA-N 441.793 4.909 5 50 IJBA COc1cc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc1OCc1ccccc1 16662797 XBARFRWXPZBJHU-UHFFFAOYSA-N 433.508 4.505 5 50 IJBA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 2833050 WPENGXMOCDHTRN-UHFFFAOYSA-N 434.905 4.504 5 50 IJBA O=C(Oc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(Cl)c1)c1cccc([N+](=O)[O-])c1 3122159 XJUULGARCLJMNA-UHFFFAOYSA-N 442.767 4.595 5 50 IJBA COc1ccc(/C=C/C(=O)Nc2cc(Sc3ccccn3)cc([N+](=O)[O-])c2)cc1OC 667651 FKDLMUHUJVTKRK-VQHVLOKHSA-N 437.477 4.810 5 50 IJBA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 9906300 HOQDDTQBKCUFQC-UHFFFAOYSA-N 429.436 4.651 5 50 IJBA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 13946287 QQOCFHRNKVMCCE-UHFFFAOYSA-N 446.532 4.574 5 50 IJBA COc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c([N+](=O)[O-])c1 8454753 ZLUASOBAOSVJNI-UHFFFAOYSA-N 439.378 4.503 5 50 IJBA O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc2c(Br)cccc12 9113805 OEZXYZRUWMXZSS-UHFFFAOYSA-N 430.283 4.637 5 50 IJBA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 9262336 AKKZDIPVFNVMAP-GZTJUZNOSA-N 439.811 4.614 5 50 IJBA CC(C)(C)c1ccc2[nH]c3c(cc(NCCO)c4c(=O)c5ccccc5c(=O)c43)oc2c1 12381761 YPXPLSRSMFMZJR-UHFFFAOYSA-N 428.488 4.643 5 50 IJBA Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1OC(=O)c1ccc([N+](=O)[O-])cc1 1445856 LKJJZJBAJGCRGZ-UHFFFAOYSA-N 437.292 4.743 5 50 IJBA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)c2C(N)=O)C1 1217882 MZZSPEDYVXQZHE-AWEZNQCLSA-N 429.542 4.857 5 50 IJBA O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCSCc1c(F)cccc1Cl 2815217 ASARNMLTWUFTSI-UHFFFAOYSA-N 428.938 4.670 5 50 IJBA COc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1[N+](=O)[O-] 1178958 HDTLBJXVQPIWMT-UHFFFAOYSA-N 437.843 4.551 5 50 IJBA C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@+]2(C)C1 252441078 DRDMQVSMQHFVGE-FERDYSBGSA-N 430.697 4.708 5 50 IJBA biogenic Cc1c(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cccc1[N+](=O)[O-] 1183194 OKDHDAIGIYYPBF-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CCCCOc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 15944901 JUDXJLVATQKRBF-CJLVFECKSA-N 449.463 4.776 5 50 IJBA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)oc2c1 1176589 CGINCCCPBVBGTB-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA O=C(Nc1ccc(Cl)cc1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1cccs1 9762120 ZZMMUEKRWNAMPZ-SFQUDFHCSA-N 427.869 4.719 5 50 IJBA O=C(NC(=S)Nc1cccc([N+](=O)[O-])c1)c1cccc2c(Br)cccc12 1181319 OYGHMLVMIQBMAQ-UHFFFAOYSA-N 430.283 4.637 5 50 IJBA O=C(c1cc(F)c(F)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 8837083 BURJWFGIFZEIIP-UHFFFAOYSA-N 449.763 4.508 5 50 IJBA O=C(N[C@H](CO)Cc1c[nH]c2ccccc12)c1ccccc1Sc1ccccc1[N+](=O)[O-] 442710045 PIENYMDKDZTDES-KRWDZBQOSA-N 447.516 4.561 5 50 IJBA CCOC(=O)c1cc(C(=O)c2ccc([N+](=O)[O-])cc2)n2c1ccc1ccc3cccnc3c12 19912529 JCGUKQUXKZDWMP-UHFFFAOYSA-N 439.427 4.957 5 50 IJBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1205579 PAYYNFGWYRKCBJ-UHFFFAOYSA-N 425.828 4.518 5 50 IJBA COc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)c([N+](=O)[O-])c1 16474605 NJDBUVGJMOMWDY-UHFFFAOYSA-N 439.855 4.690 5 50 IJBA Cc1oc(-c2ccccc2)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 22064177 PUFOYGDBMLEECS-UHFFFAOYSA-N 425.872 4.779 5 50 IJBA CCc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1154647 XHMLZKHBBUZJDU-UHFFFAOYSA-N 442.191 4.638 5 50 IJBA CCOc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1[N+](=O)[O-] 15746495 SJLVQBFUDLFBJR-UHFFFAOYSA-N 446.628 4.504 5 50 IJBA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Cl 2886132 HDVMCQURAWMUIV-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1N=C(c2ccco2)C[C@@H]1c1cccc(Cl)c1 253430476 WLCBQYMAOJIWGQ-QGZVFWFLSA-N 440.799 4.741 5 50 IJBA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc([N+](=O)[O-])cc1 1193048 MBVDWDPCNMDEIY-UHFFFAOYSA-N 426.450 4.761 5 50 IJBA O=[N+]([O-])c1ccc(Cl)cc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8737758 JPTUJGFZHNHDRO-UHFFFAOYSA-N 430.770 4.502 5 50 IJBA COC(=O)c1ccc(COc2ccc3c(-c4cccc([N+](=O)[O-])c4)cc(=O)oc3c2)cc1 1128420 GNRZEPPTOPWDGX-UHFFFAOYSA-N 431.400 4.734 5 50 IJBA O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(OCc2ccccc2)cc1 9906341 IHFZWTKEYLYIQN-UHFFFAOYSA-N 441.896 4.954 5 50 IJBA Cc1ccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 16383715 SHUGICACRPVLBP-UHFFFAOYSA-N 442.324 4.882 5 50 IJBA COc1cc(/C=C/[N+](=O)[O-])cc(I)c1OCc1ccccc1Cl 1113088 TZROTNYZOYWFOJ-VOTSOKGWSA-N 445.640 4.780 5 50 IJBA O=C1CCCc2oc3c(cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c4ccccc43)c21 3877725 DTWLHWQMJYHZMQ-UHFFFAOYSA-N 436.445 4.814 5 50 IJBA Cc1ccc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)CCN2CCC(C)CC2)cc1 225497731 QINVUMSEQJWJFS-DEOSSOPVSA-N 434.540 4.703 5 50 IJBA COc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 9288321 IHNMAMFCLCWZQX-UHFFFAOYSA-N 437.290 4.681 5 50 IJBA COc1cc2ccc3c(CCN(C)C(=O)c4ccco4)cc(OC)c(OC)c3c2cc1OC 263586427 UJEFEJFXKDEQSV-UHFFFAOYSA-N 449.503 4.935 5 50 IJBA biogenic Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1 1424320 ZBQPTKCOIZTEEQ-UHFFFAOYSA-N 432.907 4.870 5 50 IJBA O=c1c2cc(Br)ccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccccc1 9428318 GSTSVFGRMMNTBT-JXMROGBWSA-N 438.237 4.820 5 50 IJBA N=C1S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N1c1ccc2c(c1)OCO2 1203761 ZGZLECZIUGPBTG-OOGFWKSISA-N 435.417 4.639 5 50 IJBA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)Nc2nc3ccccc3n21 13124557 WPGNVRCXQYUTIU-QFIPXVFZSA-N 425.448 4.981 5 50 IJBA COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1 2991261 QDMSZKKJXFZDDB-UHFFFAOYSA-N 448.460 4.538 5 50 IJBA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1 8856815 YMKWAEZIENJMON-UHFFFAOYSA-N 431.514 4.638 5 50 IJBA O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)c1cccc([N+](=O)[O-])c1 1100781 KXKQJXLFYXUTCG-UHFFFAOYSA-N 446.488 4.730 5 50 IJBA CCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccc([N+](=O)[O-])o1)Nc1ccccc1-2 2917378 VNHLHHSLPGMIHM-DZZUKKPASA-N 425.470 4.776 5 50 IJBA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1cccs1)[C@H]3c1ccc([N+](=O)[O-])cc1 12371476 JQPDCTQLWUKKLR-QFIPXVFZSA-N 433.489 4.934 5 50 IJBA Cc1ccc(CN2CC[C@H](CN(C)Cc3coc(-c4ccc([N+](=O)[O-])cc4)n3)C2)s1 408516879 LVZGFRHSICRTTN-QGZVFWFLSA-N 426.542 4.574 5 50 IJBA O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 13320499 KUBTZFPJIUSKCF-UHFFFAOYSA-N 428.798 4.621 5 50 IJBA COC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 663114 GDKBKBRGXSRREC-UHFFFAOYSA-N 440.477 4.988 5 50 IJBA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1[N+](=O)[O-] 9009842 IOPLBYOXDLYKSX-UHFFFAOYSA-N 447.476 4.542 5 50 IJBA O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(c1ccccc1)c1ccccc1 14018606 GIQDERIAIRRTEN-UHFFFAOYSA-N 425.897 4.893 5 50 IJBA Cc1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1[N+](=O)[O-] 1097393 RQGXVNJHXDKBME-WQRHYEAKSA-N 437.839 4.910 5 50 IJBA CC(C)c1ccc(OC[C@@H](C)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 4846193 ZIUABTINNXEGSW-GOSISDBHSA-N 425.529 4.906 5 50 IJBA COc1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c([N+](=O)[O-])c1 8682401 VXIMLLVXINFCQP-UHFFFAOYSA-N 434.477 4.673 5 50 IJBA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1ccc([N+](=O)[O-])cc1 20458048 ZGAAQTBQQYQWLC-UHFFFAOYSA-N 439.221 4.950 5 50 IJBA COc1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 22289039 DJTYDQJIFQNPOI-DEDYPNTBSA-N 435.461 4.631 5 50 IJBA COc1cc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)ccc1NC(=O)c1ccco1 22170969 CORVHMDWHIEYIG-UHFFFAOYSA-N 447.403 4.961 5 50 IJBA Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1 1149589 CFZOHKQHZUKLIU-UHFFFAOYSA-N 445.884 4.610 5 50 IJBA COc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1[N+](=O)[O-] 1156635 NNLMBDJNDBRZKS-UHFFFAOYSA-N 434.271 4.742 5 50 IJBA COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1Cl 2978546 JQILQDXPCMNREW-UHFFFAOYSA-N 448.913 4.507 5 50 IJBA O=C(COC(=O)c1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1 1165291 DBWVNCDFLGLTEO-UHFFFAOYSA-N 433.041 4.704 5 50 IJBA Cc1c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cccc1-c1nc2ccccc2o1 1173663 WLIGYGUMWPMAHB-UHFFFAOYSA-N 432.461 4.838 5 50 IJBA CCN(CC)CCC[C@H](C)N(Cc1ccc(OC)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 4866120 NWFYVNXZVPKUPD-IBGZPJMESA-N 427.545 4.756 5 50 IJBA CCCOc1ccc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)cc1OCC 2844846 XCBWLKBXTOGIHL-YVLHZVERSA-N 430.844 4.780 5 50 IJBA O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 1159733 ILDYSEXFXQXZPB-UHFFFAOYSA-N 430.489 4.741 5 50 IJBA COc1ccccc1NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCC2 1188820 BZVIJQREAHMMRM-UHFFFAOYSA-N 437.477 4.658 5 50 IJBA Cc1ccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])o2)NC(=O)c2ccc(Cl)cc2)cc1 15722890 BVGDUDZRCQVHIN-LDADJPATSA-N 425.828 4.559 5 50 IJBA O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1N=C(c2ccco2)C[C@H]1c1cccc(Cl)c1 253430469 WLCBQYMAOJIWGQ-KRWDZBQOSA-N 440.799 4.741 5 50 IJBA COc1ccc(C2=NN3[C@H](C2)c2cc(OC)ccc2O[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 8816784 POLBAVPERPZROH-ISKFKSNPSA-N 431.448 4.854 5 50 IJBA O=[N+]([O-])c1cc2c(cc1C1N(Cc3ccccc3)CCCN1Cc1ccccc1)OCO2 19323851 FZTVVKPNQZSUBU-UHFFFAOYSA-N 431.492 4.730 5 50 IJBA COc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)cc1[N+](=O)[O-] 1056251 KNKUTUQGZWGUHQ-UHFFFAOYSA-N 437.477 4.658 5 50 IJBA Cc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccc(Cl)cc2)cc1 3187471 YIDYLYJMXJEYCB-KGENOOAVSA-N 435.867 4.966 5 50 IJBA COc1ccc(-c2n[nH]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)C3=O)cc1 9359235 NWTBFVZUIHEJGA-QHCPKHFHSA-N 426.432 4.743 5 50 IJBA Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 8424840 MWAIUKVEKPLLRR-QHCPKHFHSA-N 445.475 4.605 5 50 IJBA Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\N=C(c3ccccc3)OC2=O)cc1 2986823 HGVMHOVHSDYQDT-JWGURIENSA-N 444.443 4.706 5 50 IJBA