smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br)C(=O)O 22258109 DTXXLXBSBIPEQK-YAFRSCOQSA-N 462.256 2.718 5 50 JFBA CC[C@@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]45C[C@@H]([C@@H]2[C@@H]5O)[N@+]3(Cc2ccc(C(=O)OC)o2)[C@@H]1O 1772493144 SELXDTMKKYESFY-VKAHIRKJSA-N 465.570 2.649 5 50 JFBA COc1ccc(CCNC(=O)CSc2nnc(-c3cccc([N+](=O)[O-])c3)n2C)cc1OC 1141139 ONWAKSYCUFSZLA-UHFFFAOYSA-N 457.512 2.859 5 50 JFBA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3cccc([N+](=O)[O-])c3)[C@@H]42)cc1 245256299 OHAAUMHTNZXCHI-WWFOSYLESA-N 475.457 2.946 5 50 JFBA COc1ccc(S(=O)(=O)N(C)[C@H](C)c2ccc(N3CCCS3(=O)=O)cc2)cc1[N+](=O)[O-] 1875309375 MMYFWGLYBJRMAF-CQSZACIVSA-N 469.541 2.525 5 50 JFBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(Br)c1)S(C)(=O)=O 1110636 NCPKCQPCEGTSKB-UHFFFAOYSA-N 458.290 2.771 5 50 JFBA Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](N[C@H]1COc2ccccc2O1)C(Cl)(Cl)Cl 25558900 ZIBGVWZPMOEVBW-HIFRSBDPSA-N 494.719 2.909 5 50 JFBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O 138117028 JCGUMOXBJODQDW-ZDQHKECQSA-N 460.490 2.951 5 50 JFBA COc1ccc(C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)N[C@H](CC(C)C)C(=O)O)cc1 12382151 BOGWOQYCBWREKM-UMSHPIDHSA-N 455.467 2.990 5 50 JFBA COc1cccc(C2CN(c3ccc(S(=O)(=O)N(C)CC(OC)OC)c(C)c3[N+](=O)[O-])C2)c1 1875335785 HGCPPZWRYLVENF-UHFFFAOYSA-N 479.555 2.755 5 50 JFBA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc([N+](=O)[O-])c3)C2)cc1 16474713 DXEPCBJHSSSJTO-SFHVURJKSA-N 460.468 2.509 5 50 JFBA O=C1[C@@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)N1CCCN1[C@H]2c1ccc(Br)cc1 136006034 UMWVVMADIIPTOC-OKZBNKHCSA-N 457.284 2.893 5 50 JFBA CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@]12C(=O)Nc1c(C)cc([N+](=O)[O-])cc12 15016717 WLGSRKLMSBVJJU-DEOSSOPVSA-N 475.461 2.761 5 50 JFBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](CO)NC(=O)c1ccccc1 16393341 WZBAQXHJXZHRBO-GOSISDBHSA-N 484.538 2.709 5 50 JFBA Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12 100675086 DJTUUIWYWQYGIY-UHFFFAOYSA-N 467.533 2.654 5 50 JFBA CC(C)[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12 245246425 LFTROCONTVASFP-QLDGJZPUSA-N 454.870 2.829 5 50 JFBA CCOC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccc2)[C@@]12C(=O)N(CC)c1ccc([N+](=O)[O-])cc12 15016989 UHMPOHIWHUEGNS-RUZDIDTESA-N 489.488 2.867 5 50 JFBA CCOC(=O)C1=C(C)[C@H]2[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21 239402688 QZQCJACLQVFPCR-MWNUKNEWSA-N 588.529 2.944 5 50 JFBA O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 138117624 SBQMKEFZFIFYDD-QNFHRHJVSA-N 452.854 2.679 5 50 JFBA COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 6078884 WRECFHZHERSMRQ-LJQANCHMSA-N 463.556 2.954 5 50 JFBA CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9304935 VVYRLTQKQLYCKT-UHFFFAOYSA-N 484.538 2.805 5 50 JFBA CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](O)c1cccc([N+](=O)[O-])c1 2922753 IYMPPQXHUUXCLH-YADHBBJMSA-N 496.497 2.750 5 50 JFBA COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)ncn1 6146388 HQIZCAMOEROQNG-BJMVGYQFSA-N 455.452 2.846 5 50 JFBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 245257248 XSLPSLPSPPJQQY-ZRGHIBABSA-N 473.485 2.842 5 50 JFBA CCOC(=O)C1=CN(C[C@H]2CCCO2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16447427 UHLRNWDDAIOTPB-OAHLLOKOSA-N 476.482 2.781 5 50 JFBA CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 20214584 RNLJAEPKYNQFSA-UHFFFAOYSA-N 460.476 2.593 5 50 JFBA CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O 230047976 GMYYKMJKKIUFBV-BKMJKUGQSA-N 491.548 2.659 5 50 JFBA CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cnc(NCc3nc4ccc([N+](=O)[O-])cc4[nH]3)nc2)C1 1875353088 JGFXMRIMUSHYSP-AWEZNQCLSA-N 482.501 2.612 5 50 JFBA O=[N+]([O-])c1cccc(N(C[C@H](O)Cn2nnc3ccccc32)S(=O)(=O)c2ccccc2)c1 1142998 KYUGRBSYVSQSHM-GOSISDBHSA-N 453.480 2.596 5 50 JFBA O=[N+]([O-])c1ccccc1OCCO[C@@H]1OCCO[C@H]1OCCOc1ccccc1[N+](=O)[O-] 12339548 VRGLTKHPXYPDRK-WOJBJXKFSA-N 450.400 2.693 5 50 JFBA C[C@@](O)(Cn1ccccc1=O)c1nnc(N(Cc2cccc([N+](=O)[O-])c2)C2CC2)n1C[C@H]1CCCO1 2325840069 NTFCNMMJKVHYRE-PXDATVDWSA-N 494.552 2.604 5 50 JFBA O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 8856026 MNPDXQXSQPEVMZ-SFHVURJKSA-N 452.920 2.630 5 50 JFBA O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 828111528 VJRDEROSIZSZRZ-JDFHOKRYSA-N 471.517 2.633 5 50 JFBA O=C(c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 1016005 VNIFWYOCOGPMAJ-CQSZACIVSA-N 484.160 2.616 5 50 JFBA Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)CCCC3 2780703 TVFDXNRJQMYNPO-UHFFFAOYSA-N 454.468 2.775 5 50 JFBA O=c1/c(=C\c2ccc(I)cc2)sc2nc(-c3cccc([N+](=O)[O-])c3)nn12 25581262 XFVKNCJEHMKIIK-RIYZIHGNSA-N 476.255 2.879 5 50 JFBA O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccc([N+](=O)[O-])cc1 9428041 ZBOAFMRFHMCPLF-CYBMUJFWSA-N 463.537 2.704 5 50 JFBA Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Oc4cccnc4)cc([N+](=O)[O-])c3)C2)cn1 13960140 DNDLRTDDQXFEIS-OAHLLOKOSA-N 486.510 2.555 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccs1 6489422 QMABWHPXELFEHX-QIPHDZALSA-N 455.517 2.768 5 50 JFBA CCOC(=O)C1=C(C)C2[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21 239402690 QZQCJACLQVFPCR-URBGSVJMSA-N 588.529 2.944 5 50 JFBA CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCC2 1807593 MMLNFRQINALUFH-UHFFFAOYSA-N 457.464 2.947 5 50 JFBA O=C(Nc1ccccc1F)C(=O)[C@@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 100742100 FHVYAFKGHSZRLJ-LJQANCHMSA-N 474.404 2.945 5 50 JFBA COc1ccc(CCN(Cc2cnn(C)c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC 20602073 DSHRPBCDYBAGMP-UHFFFAOYSA-N 460.512 2.779 5 50 JFBA Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3N=CC=C[C@H]3[C@@H]2C1=O 195756522 UHZBPVFGRYHJPZ-LEAZDLGRSA-N 479.880 2.909 5 50 JFBA O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)NC[C@H]1CC[C@H](C(=O)NCCCO)CC1 245255093 FMGROSJUPIDPST-IYARVYRRSA-N 466.534 2.746 5 50 JFBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NC[C@H]1CCCO1 9111587 GMANZDNDQSYIQM-GOSISDBHSA-N 464.519 2.836 5 50 JFBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3N=CC=C[C@H]3[C@@H]2C1=O 198999502 GBIOFEHIBBVMID-MUGJNUQGSA-N 479.880 2.909 5 50 JFBA COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)nc(OC)n1 1769955 FRRRENVCJJVMSH-WEVVVXLNSA-N 491.507 2.916 5 50 JFBA C[C@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1)C(=O)O 12381016 BEDGAPREVZBDKH-YAFRSCOQSA-N 462.256 2.718 5 50 JFBA CN1CCN(c2ccc(-c3nn(CC(=O)N4CCCCC4)c(=O)c4ccccc34)cc2[N+](=O)[O-])CC1 9191246 GRPWSKQDKCQJQP-UHFFFAOYSA-N 490.564 2.736 5 50 JFBA O=C(NS(=O)(=O)c1cc(F)c2ccccc2c1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 2325828021 WRLOMPWTOUTSHR-MRXNPFEDSA-N 461.427 2.590 5 50 JFBA CC[C@@]1(c2ccc(NC(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)cc2)CCC(=O)NC1=O 2325899061 LRIHYOSQHJGOCM-QHCPKHFHSA-N 462.466 2.571 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC 6227783 RCNUMUAEUMIBQA-YMFQVDJJSA-N 479.514 2.715 5 50 JFBA COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 2867055 OOIZCXSNQOLLDX-UHFFFAOYSA-N 484.538 2.744 5 50 JFBA NC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 2979902 NPRSROSYEXMQJO-UHFFFAOYSA-N 454.464 2.528 5 50 JFBA COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 853212 BUQYPYPAYNTAQD-UHFFFAOYSA-N 475.479 2.717 5 50 JFBA COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 8666965 ZLBAFSRLCMRLIC-UHFFFAOYSA-N 477.495 2.959 5 50 JFBA O=C(O)CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br 2918193 NYLWYWXIPUSCDY-LFIBNONCSA-N 462.256 2.719 5 50 JFBA COC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccccc1Cl 833927 YFKXSMKJIQJBIG-XGHXRCDJSA-N 469.906 2.970 5 50 JFBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NC[C@@H]1CCCO1 9066143 GVBXXSSWXJVMGF-FQEVSTJZSA-N 460.556 2.838 5 50 JFBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@H]2C(=O)c1ccc(F)cc1 245326838 MAJKJAPXJXDIHT-XFWGSAIBSA-N 453.426 2.578 5 50 JFBA COCCCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 8426582 YECGXNBBEALQIQ-UHFFFAOYSA-N 485.946 2.913 5 50 JFBA Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1 13961528 XRXALCAXTCYFSE-UHFFFAOYSA-N 472.567 2.653 5 50 JFBA O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 245257247 XSLPSLPSPPJQQY-VTSJOCERSA-N 473.485 2.842 5 50 JFBA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(C)c1 9971707 XLNLJERKJLYNIW-UHFFFAOYSA-N 474.583 2.868 5 50 JFBA O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1N1CCN(c2ncnc3ccsc23)CC1 1875303317 NBFVNJBUVUWJSD-UHFFFAOYSA-N 455.468 2.922 5 50 JFBA CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1 3624592 FIORJANDUNVVQZ-SMDDNHRTSA-N 461.496 2.554 5 50 JFBA O=C(Nc1ccccc1F)C(=O)[C@H]1C(=O)N(C(=O)c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 100742099 FHVYAFKGHSZRLJ-IBGZPJMESA-N 474.404 2.945 5 50 JFBA CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2)CC1 13371588 LKJKWIMMJKSGAZ-SILNSSARSA-N 452.467 2.666 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 23634364 CMKHQZJPDXZLRL-JKALPCAWSA-N 467.478 2.846 5 50 JFBA Cc1ncc([N+](=O)[O-])n1Cc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1C 12427683 KPGNOFUPSIWUGP-UHFFFAOYSA-N 471.421 2.906 5 50 JFBA O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8683502 NYKBQIDRAAMBEZ-UHFFFAOYSA-N 460.918 2.812 5 50 JFBA COCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245256740 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COc1ccc(N(CC(=O)Nc2ccccc2C(N)=O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13153716 CCKBETBLGGWBGK-UHFFFAOYSA-N 498.517 2.845 5 50 JFBA COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OC 118165860 HZOJLJBJSQWDQU-UHFFFAOYSA-N 466.355 2.765 5 50 JFBA O=C(NS(=O)(=O)c1cccc(Br)c1[N+](=O)[O-])N1CCC2(CC1)OCc1ccncc12 2325813486 JTZCVAPUIRHGRG-UHFFFAOYSA-N 497.327 2.672 5 50 JFBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)n1 3000286 MLOJAOWCWCBLPN-UHFFFAOYSA-N 457.468 2.820 5 50 JFBA CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCC4)c3)CC2)cc1 9009592 TVOZPQFRDWBEHT-UHFFFAOYSA-N 473.555 2.664 5 50 JFBA CCOCCCn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3cccc(C)c3nc21 100674763 UCVRCPLRVZWQKP-UHFFFAOYSA-N 452.536 2.696 5 50 JFBA Cc1ccc(C2=NC(NC(=O)COc3ccc([N+](=O)[O-])cc3)=S=C2NC(=O)c2ccco2)cc1 334158872 REGDUUVLVXGJEV-UHFFFAOYSA-N 478.486 2.875 5 50 JFBA Cc1c(Nc2cc(N3CCOCC3)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C 8444451 RIPPNTHVYJJIIZ-UHFFFAOYSA-N 451.443 2.509 5 50 JFBA COc1ccc(N(CC(=O)NCc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 653805 GLVWMRBTCRANJI-UHFFFAOYSA-N 486.506 2.519 5 50 JFBA O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 227213707 UBKHXCURLBAGHX-FBAVSBLXSA-N 497.305 2.789 5 50 JFBA Cc1nn(Cc2cccc(-c3nnc(S)n3CCCN3CCOCC3)c2)c(C)c1[N+](=O)[O-] 20028635 MZRBQENJPQJXBW-UHFFFAOYSA-N 457.560 2.726 5 50 JFBA CCOC(=O)c1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc(C(C)=O)c1C 1807596 FJUDIMOWVJXFMH-UHFFFAOYSA-N 473.463 2.969 5 50 JFBA O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([N+](=O)[O-])cc1 8768265 NVFQIQURFRXYMC-HZPDHXFCSA-N 452.286 2.970 5 50 JFBA Cc1c(C)c2ccc(OCC(=O)N3C[C@@H]4C[C@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c(C)c2oc1=O 886024582 JOWCVFSAPNILJE-DLBZAZTESA-N 479.489 2.813 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 8809429 KSQVGUKCLLONJS-SRKIZSPNSA-N 479.514 2.715 5 50 JFBA CCN1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)[C@H](C)C3)c([N+](=O)[O-])cc2F)CC1 35352901 XSXOVWNMVAUBOQ-GOSISDBHSA-N 491.589 2.775 5 50 JFBA O=C(c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1)N1CCN(Cc2ccccc2Br)CC1 20608350 IAKDWPBMJSEOHM-UHFFFAOYSA-N 485.342 2.955 5 50 JFBA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1 239338922 LKVDQJQXVPBMDS-SYNMBVLASA-N 474.469 2.739 5 50 JFBA O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8649036 YDHMCGNBOUZUKQ-UHFFFAOYSA-N 460.918 2.812 5 50 JFBA CCN1C(=O)[C@]2(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@@H]1CCCN12 138116281 ASKKDZSGXQSJSE-PDFGSZSQSA-N 460.490 2.749 5 50 JFBA COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)n1C 9262254 IQPSXLOOQIJEIG-UHFFFAOYSA-N 470.511 2.952 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1 8400156 PLYYGKSYFRICHF-GTENMVSRSA-N 483.477 2.551 5 50 JFBA CN1C(=O)c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2C1=O 16188989 KUCBIVOPLXRUJS-UHFFFAOYSA-N 467.507 2.938 5 50 JFBA Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCCN21 245247519 ULKUIXDUYYFFCK-YDSTWLSQSA-N 466.881 2.988 5 50 JFBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)n1 2131837 MRIVGUSJRHPVJE-UHFFFAOYSA-N 463.497 2.603 5 50 JFBA Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccccc4Br)CC3)cc21 9971938 INDGKFWVKZOQMH-UHFFFAOYSA-N 474.315 2.510 5 50 JFBA O=C(c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 9971934 NUZKTAVSXQJPGC-UHFFFAOYSA-N 458.902 2.683 5 50 JFBA Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccccc4)c(=N)n(Cc4cccnc4)c3nc12 4003874 RHXBNRNMWGKOTB-UHFFFAOYSA-N 457.515 2.713 5 50 JFBA Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(CCc4ccccc4)c3nc12 100627221 GDBXLWKJWBUEQZ-LJQANCHMSA-N 457.534 2.589 5 50 JFBA O=C(NS(=O)(=O)c1cc(F)c2ccccc2c1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 2325828020 WRLOMPWTOUTSHR-INIZCTEOSA-N 461.427 2.590 5 50 JFBA COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1[N+](=O)[O-] 100792184 VPUUQFCOFXKSJY-KDIGXEEGSA-N 476.441 2.955 5 50 JFBA O=C(CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 16156274 ZLPLUFHWKYGERF-UHFFFAOYSA-N 472.445 2.649 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 1120198 ITVQDEUXZPVYQM-JCAJYURWSA-N 479.514 2.715 5 50 JFBA COc1cc(C=O)cc(I)c1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 22276040 QUFFVURFRYFDLI-UHFFFAOYSA-N 463.205 2.788 5 50 JFBA CS(=O)(=O)Nc1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1 225497522 DRPLKODMLUCYHT-LJQANCHMSA-N 474.495 2.899 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC)cc1 16699943 PGSKHFLSKYQOLM-YMFQVDJJSA-N 479.514 2.715 5 50 JFBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O 248333804 KPLGJLYESKJSKL-MZYVBUQCSA-N 476.489 2.651 5 50 JFBA O=C(O)CCCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 13562052 FGTSRBYXUNTCLC-JLHYYAGUSA-N 466.244 2.702 5 50 JFBA COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 100792181 VPUUQFCOFXKSJY-YKTUVVHCSA-N 476.441 2.955 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8397251 DKHKYCCMIRJUSC-UBXANZILSA-N 479.514 2.715 5 50 JFBA O=C(Cn1cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc21)Nc1ccc2c(c1)OCO2 8744410 QXMCOHTYDNPUPL-FNORWQNLSA-N 475.417 2.876 5 50 JFBA O=C(N[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1 226075692 NHXGJEGJEIZAEG-AZUAARDMSA-N 488.504 2.551 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 9334927 CJMUGABYHMXTOK-OBXYEHHASA-N 494.485 2.615 5 50 JFBA COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c([N+](=O)[O-])c1 2850576 LSFIWKQNWWYFIS-UHFFFAOYSA-N 470.510 2.662 5 50 JFBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4nncn4C)c3)CC2)cc1 8682345 QTBIJBBHNGRHDF-UHFFFAOYSA-N 474.568 2.694 5 50 JFBA O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1cc(Cl)ccc1Cl 16382267 OLLDWDYYJCXEDX-UHFFFAOYSA-N 473.338 2.847 5 50 JFBA O=[N+]([O-])c1ccc(CN2CCOCCOCCN(Cc3ccc([N+](=O)[O-])cc3)CCOCC2)cc1 59825902 UKMHVECLTZDSBD-UHFFFAOYSA-N 488.541 2.871 5 50 JFBA in-vitro O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 20613825 SQRFOMGZPVSCNP-MRXNPFEDSA-N 465.747 2.902 5 50 JFBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccc(I)cc1)S(C)(=O)=O 2853754 SLPOTINKLQFUCD-UHFFFAOYSA-N 489.291 2.913 5 50 JFBA C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)C[C@@H](C)O1 16192475 GXMGSZDGXMQOEB-RTBURBONSA-N 474.583 2.715 5 50 JFBA COC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)sc2c1CCCC2 2883357 QXZCZFIKXOWZNW-UHFFFAOYSA-N 497.551 2.735 5 50 JFBA Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(CCc4ccccc4)c3nc12 100627217 GDBXLWKJWBUEQZ-IBGZPJMESA-N 457.534 2.589 5 50 JFBA COC(=O)c1cc(NS(=O)(=O)c2ccc(NC[C@H]3CCCO3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 15857300 GLMPYRUBHKMEJQ-MRXNPFEDSA-N 493.494 2.560 5 50 JFBA O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 952962485 VJRDEROSIZSZRZ-SLXNBQQMSA-N 471.517 2.633 5 50 JFBA biogenic O=C(NCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 888105649 MIHLGDVKVUKSMY-DHCLVHEYSA-N 471.517 2.633 5 50 JFBA O=C(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)OCc1ccc(C(=O)Oc2ccccc2)cc1 16381722 DKFLRILIJAREJJ-UHFFFAOYSA-N 470.459 2.836 5 50 JFBA CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ncccc1C 6391942 ACOQCINOJSKXSL-UHFFFAOYSA-N 455.500 2.570 5 50 JFBA O=C1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1cccc(Br)c1 19757198 ZGFHKUIQNYKBAP-SFHVURJKSA-N 459.300 2.811 5 50 JFBA Cc1cc([N+](=O)[O-])nn1CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl 2793907 RIGYTUSTWNQGTG-UHFFFAOYSA-N 476.342 2.621 5 50 JFBA O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc([N+](=O)[O-])cc1 1183794 PRUZPEBEVGEOAF-UHFFFAOYSA-N 483.502 2.970 5 50 JFBA O=C(NC1CCCCC1)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101202742 KYMDUFJGTWCTBM-PBFVBANWSA-N 452.511 2.876 5 50 JFBA O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 20025200 BANPAZHWUPIDGD-QHCPKHFHSA-N 474.517 2.695 5 50 JFBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cncc(Br)c1 15856254 PSQWKBLXWBQMEI-UHFFFAOYSA-N 450.318 2.589 5 50 JFBA O=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1 8680962 YNJWNURPTDDXPA-UHFFFAOYSA-N 477.521 2.821 5 50 JFBA O=C(c1c(F)cccc1F)N1CCN(c2cc(N3CCOCC3)c(F)cc2[N+](=O)[O-])CC1 8856850 VTQHQHOWASWHSR-UHFFFAOYSA-N 450.417 2.811 5 50 JFBA Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](N[C@@H]1COc2ccccc2O1)C(Cl)(Cl)Cl 25558892 ZIBGVWZPMOEVBW-ZFWWWQNUSA-N 494.719 2.909 5 50 JFBA Cn1ncc2c1ncn1nc(-c3cccc(Cn4cc(Br)c([N+](=O)[O-])n4)c3)nc21 2800442 RLPDFQJEYWCJJT-UHFFFAOYSA-N 454.248 2.594 5 50 JFBA CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@H]2[C@H]2CCCN21 245246835 PHUVHVWSULCPLS-KAAUDJBISA-N 476.489 2.597 5 50 JFBA CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(Cn2nc(C)c([N+](=O)[O-])c2C)c1 8438444 GNIUTQSNBMNGPV-GOSISDBHSA-N 459.528 2.821 5 50 JFBA CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 16285686 XGSQHPDUGJHOGP-WMLDXEAASA-N 460.560 2.923 5 50 JFBA O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOc1ccc([N+](=O)[O-])cc1OCCO2 4577324 XTZAUSRQCLIKBR-UHFFFAOYSA-N 450.400 2.765 5 50 JFBA COc1ccccc1NC(=O)COc1ccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1OC 8768435 LSPPZCBOTZKUHM-VQHVLOKHSA-N 468.422 2.589 5 50 JFBA COc1ccc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)NC[C@@H]1CCCO1 9404286 LXAYALKEKSIWRX-SSVWKNEZSA-N 476.507 2.817 5 50 JFBA COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)C2=O)cc1 230036433 AXULXQUQDJDKTA-CVDCTZTESA-N 450.451 2.788 5 50 JFBA COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1CCCCC1)S(=O)(=O)c1ccc(C)cc1 6078885 WRECFHZHERSMRQ-IBGZPJMESA-N 463.556 2.954 5 50 JFBA COC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8398755 RJTYTHCELVEYDB-QJDXCEMRSA-N 461.499 2.982 5 50 JFBA COCCCN1C(=O)/C(=C\c2cn(C)nc2C)N=C1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 20602378 VXESYQWIDVSUPU-WOJGMQOQSA-N 472.527 2.584 5 50 JFBA COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 6350090 CPBIZECIIFGORJ-NYYWCZLTSA-N 455.452 2.846 5 50 JFBA COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 101670971 VPUUQFCOFXKSJY-ZYNNUQKQSA-N 476.441 2.955 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1 1198509 YMRWUZQPDBBFEL-JVCXIRSZSA-N 453.476 2.608 5 50 JFBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1N1CCOCC1 9971749 ZLULXAPNGRPYDC-UHFFFAOYSA-N 472.976 2.657 5 50 JFBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccc(F)cc3)N3CCC[C@@H]3[C@@H]2C1=O 217570308 XAGOVIIYDMIJNK-GTAWCEEGSA-N 453.426 2.578 5 50 JFBA CCOc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N=C3O)[C@H]2C1 245327364 OSRVJYXTQCGHJM-LJQANCHMSA-N 465.466 2.642 5 50 JFBA CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@H]3C2=O)cc1 245256297 OHAAUMHTNZXCHI-MWDFQMAHSA-N 475.457 2.946 5 50 JFBA CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1cccc([N+](=O)[O-])c1 1137573 CBOJNQVZYMJIOD-UHFFFAOYSA-N 482.518 2.930 5 50 JFBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=CC=NN1[C@H]2C(=O)Nc1ccc(Cl)cc1 253487158 GBIOFEHIBBVMID-FUMNGEBKSA-N 479.880 2.909 5 50 JFBA CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCCN21 245247795 XKDZDNYNWNYBJG-JLUIAWOOSA-N 490.516 2.905 5 50 JFBA COc1cc([N+](=O)[O-])ccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 10537285 FNWBXNWXMDABFN-UHFFFAOYSA-N 458.290 2.625 5 50 JFBA CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCC)=NN1c1ccc([N+](=O)[O-])cc1 12368341 AONSBEMVNICPNW-UHFFFAOYSA-N 470.398 2.583 5 50 JFBA Cn1cc([N+](=O)[O-])c(C(=O)Nc2ccc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)cc2)n1 12649362 QDWKAPWPARIOIK-UHFFFAOYSA-N 459.528 2.828 5 50 JFBA O=C(CN1CCc2ccccc2C1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 20500725 KTAVVRDICFKFIC-UHFFFAOYSA-N 458.521 2.881 5 50 JFBA C[C@@H](NC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1)C(=O)O 12381017 BEDGAPREVZBDKH-HPUUJOOBSA-N 462.256 2.718 5 50 JFBA O=C(NCCNc1ccc([N+](=O)[O-])cc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccccc1 8856025 MNPDXQXSQPEVMZ-GOSISDBHSA-N 452.920 2.630 5 50 JFBA COc1ccc(N(CC(=O)NCc2ccncc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1199220 KZHAGHSWJPQUHF-UHFFFAOYSA-N 486.506 2.519 5 50 JFBA Cc1c(Br)c([N+](=O)[O-])nn1[C@H](C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 1070257 MYANWAWAWYZYAV-GFCCVEGCSA-N 463.292 2.860 5 50 JFBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 2877596 ZLAPGUSQFQSYDZ-UHFFFAOYSA-N 473.960 2.931 5 50 JFBA CCCCNC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 16447902 ZFCPJCMDXOGHHF-UHFFFAOYSA-N 478.527 2.538 5 50 JFBA O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1)c1ccc([N+](=O)[O-])cc1 239038452 DFDSLCWRFMMXJX-XUWGBWQESA-N 478.501 2.933 5 50 JFBA CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@H](O)c1cccc([N+](=O)[O-])c1 2922750 IYMPPQXHUUXCLH-FGZHOGPDSA-N 496.497 2.750 5 50 JFBA CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3ccccc3nc21 1773254 UOKLDHZYTBBRNX-UHFFFAOYSA-N 452.536 2.696 5 50 JFBA COc1ccc(CC(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 2835817 LAYMGNDSNAEIKM-UHFFFAOYSA-N 484.538 2.630 5 50 JFBA O=[N+]([O-])c1cccc(Nc2nc(-n3nnc4ccccc43)nc(-n3nnc4ccccc43)n2)c1 4433451 NUEZCPDTNDSKQC-UHFFFAOYSA-N 451.410 2.991 5 50 JFBA biogenic CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@H]2[C@H]2CCCN21 252001640 MNSPYMWCHIEMMQ-OEZVOZRXSA-N 476.489 2.597 5 50 JFBA O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1Cc1ccc(F)cc1 229905654 SPLYHSKEQHQNRH-CVDCTZTESA-N 452.442 2.914 5 50 JFBA C[C@@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1150541 AEZBIGBUMQGHOI-JTQLQIEISA-N 461.224 2.768 5 50 JFBA CC(C)[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1)C(=O)O 2821414 REJAVJVORNPHFP-RCBBPTIPSA-N 480.271 2.947 5 50 JFBA CCOC(=O)C1=CN(C[C@@H]2CCCO2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16447425 UHLRNWDDAIOTPB-HNNXBMFYSA-N 476.482 2.781 5 50 JFBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)cc1 100677363 FGFYHKJAZDPWDS-UHFFFAOYSA-N 457.515 2.713 5 50 JFBA O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1)c1ccc([N+](=O)[O-])cc1 239038450 DFDSLCWRFMMXJX-SLTFTMDTSA-N 478.501 2.933 5 50 JFBA COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)nc(OC)n1 16346510 PBAOQALLNQNCFN-UHFFFAOYSA-N 474.455 2.847 5 50 JFBA 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461.540 2.851 5 50 JFBA COc1ccc(NC(=O)C(=O)Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]c2=O)c([N+](=O)[O-])c1 16958145 ZVUZGBIMPSVSRT-UHFFFAOYSA-N 486.440 2.821 5 50 JFBA CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 9659493 DJAGNUZXBBQBEN-UHFFFAOYSA-N 467.500 2.903 5 50 JFBA C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@H]2[C@@H](C)O1 248020382 LUOMEPYOYBJMST-LLHUAEEESA-N 468.441 2.542 5 50 JFBA O=C(CN1CCN(c2ncccn2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F 16286223 WYEUDANFAKZBDP-UHFFFAOYSA-N 479.472 2.537 5 50 JFBA O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@H]12 888088240 VJRDEROSIZSZRZ-JJPBMRITSA-N 471.517 2.633 5 50 JFBA COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1OC 101031050 JNUCGPPRDMQTAR-UHFFFAOYSA-N 499.527 2.760 5 50 JFBA CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1F 831259 NRHQAIFAVSHPHY-SQWSFHKJSA-N 467.478 2.846 5 50 JFBA 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