smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(Cl)c(C)cc1NC(=O)CCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2862497 OZYJTLIGEFUKLW-UHFFFAOYSA-N 455.920 3.605 5 50 JHBA COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13402678 SXTXYFYTRZCYEV-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 100011067 VXMOONUMYLCFJD-DHLKQENFSA-N 491.544 3.820 5 50 JHBA world O=C(N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 1232101 TVGKDAYIRRZBFF-AWEZNQCLSA-N 463.730 3.713 5 50 JHBA O=c1/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2nc3cc(Br)cnc3n12 6457053 BQIDWDKQGGLGKP-PXNMLYILSA-N 469.276 3.783 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)cc1[N+](=O)[O-] 100744762 UJRCGSUNSKWWKQ-YOMUGFJLSA-N 462.458 3.645 5 50 JHBA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1OC 22364423 LHCWAYRSWXFEAU-UHFFFAOYSA-N 460.512 3.624 5 50 JHBA O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c1 2905378 GPWHVVCHKQBJTJ-OAHLLOKOSA-N 491.740 3.706 5 50 JHBA O=C1C[C@@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1cccc(Cl)c1 9111184 IZZJOGQSDPEHPR-GOSISDBHSA-N 482.846 3.721 5 50 JHBA COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c([N+](=O)[O-])c1 9011116 ZCMQKGHIFSZODX-UHFFFAOYSA-N 466.475 3.685 5 50 JHBA Cc1cc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 16282705 REKAQRLYZBCHED-UHFFFAOYSA-N 450.451 3.837 5 50 JHBA Cc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)c(C)c1 245326516 LCICRFYDKGVTOL-WIISBVOASA-N 478.505 3.860 5 50 JHBA COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc12 8871923 NCMRLNBRDPFBFY-UHFFFAOYSA-N 468.871 3.907 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)cc1 16217279 PVOXSNWEWXJEKI-UHFFFAOYSA-N 459.455 3.577 5 50 JHBA COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 22185130 JUZRQEAPTMEMDF-HAHDFKILSA-N 489.509 3.832 5 50 JHBA O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 252460340 DQSHVYJZUYBCIX-BQINMKFVSA-N 470.549 3.716 5 50 JHBA biogenic CCOC(=O)c1c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCC2 1067735 SXMGRNQVASWPMY-VIFPVBQESA-N 471.333 3.789 5 50 JHBA COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)cc4)nc3c2c1C 2799292 OKSNGPJHSFYQPP-UHFFFAOYSA-N 477.506 3.871 5 50 JHBA COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 3872984 KOZFSFOOLUUIGY-SOLYNIJKSA-N 467.481 3.655 5 50 JHBA biogenic,in-vivo COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 16156296 USWDZYQFGRMSSD-UHFFFAOYSA-N 477.520 3.513 5 50 JHBA CCOC(=O)c1c(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)sc(C(=O)OC)c1C 13946304 LDGYFNOAGYUHKG-UHFFFAOYSA-N 461.496 3.781 5 50 JHBA Cn1nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c2ccccc2c1=O 55531327 SYNCGAAKCDNQJJ-UHFFFAOYSA-N 455.518 3.831 5 50 JHBA O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCCCC2)c2ncccc12 1875327379 WZXFXHWYRNOTRP-UHFFFAOYSA-N 462.510 3.571 5 50 JHBA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1 16347599 IZJUWUNAAOVNNU-UHFFFAOYSA-N 455.492 3.989 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19810397 FQVBHLJKWUMVLK-UHFFFAOYSA-N 451.548 3.999 5 50 JHBA COc1ccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2N2CCOCC2)cc1 16425103 DUNBBMOODJNCQD-UHFFFAOYSA-N 476.489 3.945 5 50 JHBA CN1C[C@H](c2cccc([N+](=O)[O-])c2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 247962413 FXYCRPALNXTOED-RFLWCCGPSA-N 455.470 3.733 5 50 JHBA COc1cc(CN(C)[C@@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc([N+](=O)[O-])c1O 22077926 FSJUWDZQBLTZIN-QFIPXVFZSA-N 460.494 3.815 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1 16399668 WYRZLLPSSOUQJP-UHFFFAOYSA-N 474.473 3.954 5 50 JHBA Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2cccc([N+](=O)[O-])c2)cc1 2844372 XMEVWSHDNGYSBK-SFHVURJKSA-N 453.520 3.976 5 50 JHBA CCCCCn1c(=N)c(S(=O)(=O)c2ccc(C)cc2)cc2c(=O)n3cccc(C)c3nc21 100677539 KMPMRDFONAMFJJ-UHFFFAOYSA-N 450.564 3.769 5 50 JHBA O=C1c2cccc3c(N4CCOCC4)c([N+](=O)[O-])cc(c23)C(=O)N1c1cc(Cl)ccc1O 16265690 CCIXILUVQKLWOM-UHFFFAOYSA-N 453.838 3.744 5 50 JHBA COc1ccc(Cl)cc1N(CC(=O)NCCC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 16345561 JEHPZELYLMISSF-UHFFFAOYSA-N 483.974 3.923 5 50 JHBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN21 229816334 IAXLBQNFSIAZQD-AALWMKDKSA-N 484.512 3.907 5 50 JHBA CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1 9355127 YZWAIEQSDPSLRR-UHFFFAOYSA-N 489.985 3.824 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCc5ccccc5C4)c3)CC2)cc1 9601762 KIZNKIFFKIBJLS-UHFFFAOYSA-N 492.601 3.977 5 50 JHBA Cc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)c(C)c1 245326514 LCICRFYDKGVTOL-KICOXREZSA-N 478.505 3.860 5 50 JHBA COc1cc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1ccccc1 15722510 OGOJPAINFYFCSC-BQYQJAHWSA-N 474.267 3.904 5 50 JHBA CS(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1cc(Cl)c(Cl)cc1Cl 1058525 UKJZHGZDYOXCLW-UHFFFAOYSA-N 452.703 3.960 5 50 JHBA O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 2824564 UBEWXVJYTVVWPM-UHFFFAOYSA-N 465.462 3.709 5 50 JHBA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)c(C)c1 8666191 YARXZEKQPRGWNI-OAQYLSRUSA-N 488.610 3.622 5 50 JHBA aggregator COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)c([N+](=O)[O-])c1 13839471 YYWYNHSOYQUZRU-UHFFFAOYSA-N 459.509 3.746 5 50 JHBA COc1cc(CN(C)[C@H](c2ccccc2)c2nnnn2-c2ccccc2C)cc([N+](=O)[O-])c1O 22077928 FSJUWDZQBLTZIN-JOCHJYFZSA-N 460.494 3.815 5 50 JHBA C[C@H](Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CC2)cc1[N+](=O)[O-])c1ccccn1 110103027 HAPPRCLPWGDWRI-SBUREZEXSA-N 473.533 3.783 5 50 JHBA COc1cc(/C=C2/N=C(c3ccccc3F)OC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 2821966 KJPLXSVAQLRNPC-SFQUDFHCSA-N 498.444 3.855 5 50 JHBA CCOC(=O)c1c(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)sc(C)c1C 2883421 HSAGMDFZDHNKCX-SECBINFHSA-N 459.322 3.917 5 50 JHBA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3cnn2c1C(=O)c1ccc([N+](=O)[O-])cc1 4542513 NOJULTHJEWLJIL-UHFFFAOYSA-N 461.430 3.980 5 50 JHBA CCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 16448392 FAZDHVZIKUQHOF-UHFFFAOYSA-N 465.554 3.896 5 50 JHBA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1C 2993212 QIKOOIIIGDFPBU-UHFFFAOYSA-N 461.521 3.813 5 50 JHBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8901117 HKCTZUVYEXRTJU-UHFFFAOYSA-N 480.443 3.539 5 50 JHBA C[C@H](Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 9720332 IZPXQWUDGFFQRT-QZGUCNERSA-N 491.658 3.540 5 50 JHBA COc1ccc(CCNc2cc(N3CCN(C(=O)c4ccco4)CC3)ccc2[N+](=O)[O-])cc1OC 8816324 ORTOCXCZISZCJA-UHFFFAOYSA-N 480.521 3.822 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-] 16227693 OCJYAYBECRQYRK-UHFFFAOYSA-N 484.456 3.586 5 50 JHBA O=C(N[C@@H](Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100498053 LTSOAONDFDDDGG-CQSZACIVSA-N 478.632 3.949 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 101670725 LBVJTNVRLUSPCA-YIFZBPKDSA-N 462.458 3.645 5 50 JHBA COc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 100721822 CWRYDEDGPFDHLH-NZQKXSOJSA-N 474.425 3.522 5 50 JHBA CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 8834359 ADWMLDGPUNYTKD-HSZRJFAPSA-N 499.520 3.887 5 50 JHBA O=C(Nc1ccccc1Cl)c1ccc(NCCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1 16362057 XRPCMUQXDQQNSA-HZPDHXFCSA-N 468.897 3.864 5 50 JHBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccccc1Cl 1144819 QMVWVOPJEBJWSM-UHFFFAOYSA-N 459.911 3.760 5 50 JHBA COc1ccc(C)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 15821621 PEQSWUNZBNTROI-UHFFFAOYSA-N 455.492 3.746 5 50 JHBA Cc1ccc(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C 19792488 WCPONQZHYSLMOS-UHFFFAOYSA-N 499.571 3.692 5 50 JHBA COC(=O)c1ccc(COC(=O)c2ccccc2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 1140831 RCUINGBAOLZQFP-UHFFFAOYSA-N 455.444 3.571 5 50 JHBA COc1ccccc1NC(=O)c1ccc(NCCN2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c([N+](=O)[O-])c1 16361567 XGHTXDSANBBAKT-KBAYOESNSA-N 480.521 3.689 5 50 JHBA O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Cn2cc(Br)cn2)cc1 20601962 YKZRSHXJWDTXBY-UHFFFAOYSA-N 460.313 3.729 5 50 JHBA Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 2082145 DPFSXMMMRTXWPM-SNVBAGLBSA-N 453.952 3.703 5 50 JHBA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 12382618 FHUYQMQEPJEZIJ-UHFFFAOYSA-N 496.545 3.567 5 50 JHBA Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1 4143005 USPKTNFQVYUGBX-UHFFFAOYSA-N 475.958 3.562 5 50 JHBA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245256524 QLOIBOOOXUQHLZ-SNBNJOFPSA-N 459.502 3.852 5 50 JHBA O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 230067800 SDLRNEKMDVIMAG-LNEBKTTKSA-N 454.486 3.898 5 50 JHBA O=C1OC(c2ccccc2)=N/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 7017983 LWGKXYKLOOEBBJ-VKAVYKQESA-N 450.428 3.707 5 50 JHBA Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)ccc2[N+](=O)[O-])n1 9971786 MYXVEDCHTZQWDK-UHFFFAOYSA-N 495.605 3.787 5 50 JHBA CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1[N+](=O)[O-] 16393788 VKCBYDGUYFZGPZ-UHFFFAOYSA-N 460.918 3.958 5 50 JHBA O=C1[C@H]2[C@@H]3C=C[C@](c4ccccc4)([C@H]2C(=O)N1c1ccccc1[N+](=O)[O-])[C@@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]31 239073241 GTPYJKMRCMYSKN-ZWZAWDGRSA-N 564.510 3.552 5 50 JHBA Cc1nn(CCCn2c(SCn3ccc([N+](=O)[O-])n3)nc3ccccc3c2=O)c(C)c1Cl 2741036 GWCDQVRLPOCLDQ-UHFFFAOYSA-N 473.946 3.808 5 50 JHBA CN1CCN(c2cc(N3CCN(C(=O)c4ccc(Cl)c(Cl)c4)CC3)c([N+](=O)[O-])cc2F)CC1 16214079 IUNBXNDCVNMDMK-UHFFFAOYSA-N 496.370 3.755 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 1787055 KZCAAZBCSFMEHB-AWEZNQCLSA-N 492.728 3.916 5 50 JHBA O=C(COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(NCCc3ccccc3)c2)CC1 9720455 ZYLIGCSKSDAHLN-UHFFFAOYSA-N 460.534 3.977 5 50 JHBA O=C1[C@@H]2C3C=CC(c4ccccc4)([C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-])[C@@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]31 239073238 GTPYJKMRCMYSKN-VQCPIHEOSA-N 564.510 3.552 5 50 JHBA COC(=O)c1c(NC(=O)c2noc(C)c2Cn2nc(C)c([N+](=O)[O-])c2C)sc2c1CCCC2 13961445 QOYWPSKOQVNNKX-UHFFFAOYSA-N 473.511 3.732 5 50 JHBA O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C=C[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12 239275160 BGGUXZNYTZCNFD-KXELRPBOSA-N 564.510 3.552 5 50 JHBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 100744767 FVQDLLPHDLECLK-IAGOWNOFSA-N 468.849 3.744 5 50 JHBA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]2c2cccc([N+](=O)[O-])c2)C1(C)C 245298121 XCPXSWDILTVGFP-NTLWEQJWSA-N 498.586 3.510 5 50 JHBA Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 217389886 KFACZZMHGZERSN-YPAWHYETSA-N 474.429 3.863 5 50 JHBA COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 137523016 GOQVYQHWNBCKBV-RBZQAINGSA-N 489.484 3.659 5 50 JHBA O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21 100742149 ITHMPMZHFBGZRX-KNQAVFIVSA-N 462.389 3.652 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 1142023 ZYLAVGNCEFWVSN-UHFFFAOYSA-N 459.455 3.577 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 8829875 FWZGDTZLSYQNKA-UHFFFAOYSA-N 455.492 3.822 5 50 JHBA O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br 16115398 NSCPFGKKWMKKJV-UHFFFAOYSA-N 468.329 3.784 5 50 JHBA CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)s1 2995505 BPRAUTSGNCDWTB-UHFFFAOYSA-N 467.916 3.715 5 50 JHBA COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1[N+](=O)[O-] 1049181 PODYYAZSOUEAGA-UHFFFAOYSA-N 455.492 3.676 5 50 JHBA CCc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2)cc1 1164256 QNOFUZJNPQIFDX-UHFFFAOYSA-N 458.426 3.998 5 50 JHBA COc1ccccc1N1CCN(c2cc(N3CCN(C(=O)C(C)(C)C)CC3)ccc2[N+](=O)[O-])CC1 8818375 WBGJTHQBOWQSRY-UHFFFAOYSA-N 481.597 3.625 5 50 JHBA CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 12291962 KMHVCOAHBHMDFU-UHFFFAOYSA-N 476.580 3.675 5 50 JHBA CCn1cc(CN(Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)n1 20614187 AEOZSJSNHNUSOQ-UHFFFAOYSA-N 474.539 3.528 5 50 JHBA C[C@@H](NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2 12383193 IBNGEGMDKRFYMS-LJQCHSNASA-N 472.611 3.641 5 50 JHBA O=C(N[C@@H](Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100498049 FBTOVAAWDIYKNK-CQSZACIVSA-N 478.632 3.949 5 50 JHBA O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)c1 8453704 CAKQNVDMKAZFRN-UHFFFAOYSA-N 475.866 4.000 5 50 JHBA O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@@H]2[C@H]3C[C@H]64 245239802 DQSHVYJZUYBCIX-WBTLJGPJSA-N 470.549 3.716 5 50 JHBA CCOC(=O)C[C@@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 8955614 DFNOZVJJZMWLGS-OAQYLSRUSA-N 481.505 3.562 5 50 JHBA Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Br)ccc1O 8914358 FOHIQFYVHABDSD-UHFFFAOYSA-N 464.301 3.589 5 50 JHBA CCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 1139279 SREDUHKRGRIXIO-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1Cc1ccccc1 137907689 QQHOFMDTDRGQOR-FDFHNCONSA-N 474.429 3.550 5 50 JHBA CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc2c1CCCC2 2980872 RWACULISTXTYED-UHFFFAOYSA-N 463.537 3.847 5 50 JHBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 4035909 BFNVTJRSGDPKAH-UHFFFAOYSA-N 494.289 3.887 5 50 JHBA CCSc1n[nH]c(-n2ccc3nc4ccn(-c5ccccc5Cl)c(=O)c4cc3c2=O)n1 40398938 DCHVFERDKCQGFD-UHFFFAOYSA-N 450.911 3.573 5 50 JHBA Cc1ccc([N+](=O)[O-])c(OCCC(=O)N2CCC([C@H]3C[C@@H](NC(=O)OC(C)(C)C)CCO3)CC2)c1 1875309103 RCCUVVVIEIPPSM-PZJWPPBQSA-N 491.585 3.983 5 50 JHBA COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 1120102 SOKYWJHHEOWFLX-UHFFFAOYSA-N 454.454 3.798 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCCC4)c(F)cc3[N+](=O)[O-])CC2)cc1 8856952 PAWGZZOKBSYJBZ-UHFFFAOYSA-N 476.574 3.934 5 50 JHBA COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)s1 17195101 MVGCAJSKKNJLHQ-UHFFFAOYSA-N 463.472 3.577 5 50 JHBA COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 100011071 VXMOONUMYLCFJD-WIOPSUGQSA-N 491.544 3.820 5 50 JHBA in-vitro O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1 971814 CRWJBDGJNWECQJ-HXUWFJFHSA-N 492.871 3.882 5 50 JHBA Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN(C)C)cc1 12197479 OFKYNOGEHLLOPY-PGMHBOJBSA-N 462.506 3.612 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 1132175 XWMIFLIMKSGZEE-UHFFFAOYSA-N 465.837 3.980 5 50 JHBA CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 1110557 QLXRADFXIKAKDE-QFIPXVFZSA-N 474.473 3.990 5 50 JHBA O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 230099729 SVAIFRRTLZBRDN-APDHKMKFSA-N 490.516 3.948 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 1232147 KOHDMVHMXCAIMP-AWEZNQCLSA-N 463.730 3.713 5 50 JHBA COc1ccc(Nc2c([N+](=O)[O-])cc(C(=O)N3CC(=O)Nc4ccccc43)cc2[N+](=O)[O-])cc1 4254954 JYZSLYSBJZGUJA-UHFFFAOYSA-N 463.406 3.854 5 50 JHBA O=C(CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)Oc1ccccc1[N+](=O)[O-] 1076780 YNGCQFNHADZRJL-MQSUGXTHSA-N 468.465 3.783 5 50 JHBA CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9190129 IPHSVMYUXJMWCQ-CQSZACIVSA-N 486.529 3.876 5 50 JHBA O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]64 245239798 DQSHVYJZUYBCIX-AYCGKTQJSA-N 470.549 3.716 5 50 JHBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)NCc2ccco2)c1 854192 YWQQJAGKAQBCAJ-UHFFFAOYSA-N 480.296 3.681 5 50 JHBA CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1 8834358 ADWMLDGPUNYTKD-QHCPKHFHSA-N 499.520 3.887 5 50 JHBA CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 33901069 PBCZSGKMGDDXIJ-KRUBCLEUSA-N 482.540 3.845 5 50 JHBA biogenic,in-man CC(C)CNc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] 9971697 QXJYFXMMVWIZSD-UHFFFAOYSA-N 497.415 3.936 5 50 JHBA CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 55554920 DSIRTLAWCBJSBG-UHFFFAOYSA-N 465.598 3.612 5 50 JHBA COc1ccc(C(=O)Nn2c(SCc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 1113930 LNHHUUBVHBPJRG-UHFFFAOYSA-N 462.487 3.990 5 50 JHBA COc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCC(C)(C)C)c3)CC2)cc1 9971724 HWVHEBHEKBTUQY-UHFFFAOYSA-N 462.572 3.572 5 50 JHBA Cn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc(Br)cs1 20427680 CEVAJFVRVCRLHH-UHFFFAOYSA-N 454.331 3.945 5 50 JHBA COc1ccc(OC)c(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccccc2)c1 2851255 WVGMMKFOVAKLAG-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1N1CCc2ccccc2C1 4003449 CGRZVYAAQSUNEW-UHFFFAOYSA-N 492.601 3.810 5 50 JHBA COc1ccc(Cl)cc1N(CC(=O)N1CCCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 8994039 LZTLGCNJRSZPGC-UHFFFAOYSA-N 481.958 3.773 5 50 JHBA CCc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 245327720 PSGOFQVCFAYQCT-TUUZDCGNSA-N 478.505 3.805 5 50 JHBA O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)c1 2682855 ROYRRLXVBMHJCO-OAHLLOKOSA-N 491.740 3.706 5 50 JHBA CCOC(=O)C1=CN(c2cccc(F)c2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 13080721 LDGNVSYTILRGDO-UHFFFAOYSA-N 486.452 3.946 5 50 JHBA CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@H]4CCCO4)c3)CC2)cc1 9971844 SPRMTFIASKGLGO-OAQYLSRUSA-N 454.527 3.547 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1 16399954 MHWRMYVEVVTYCU-PMACEKPBSA-N 480.521 3.833 5 50 JHBA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)cc3)ncn2c1C(=O)c1cccc([N+](=O)[O-])c1 19891466 HBZDHLJNXUYNAB-UHFFFAOYSA-N 489.440 3.722 5 50 JHBA O=C1[C@H]2[C@@H](c3ccccc3)N3[C@H]4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)[C@H]4[C@@H](c4ccccc4)N3[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 238950217 XDTSPGFPZHLZET-RWJWSVIKSA-N 644.600 3.948 5 50 JHBA COc1cc(OC)cc(C2(O)CCN(Cc3c(Br)cccc3[N+](=O)[O-])CC2)c1 1875317031 NFDAABAIPWVVIV-UHFFFAOYSA-N 451.317 3.858 5 50 JHBA O=C(NC(=S)Nc1ccc(Br)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 9064667 DPVLFOVPYZZMCK-UHFFFAOYSA-N 464.345 3.869 5 50 JHBA O=C(COc1cccc([N+](=O)[O-])c1)Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1 2949938 DWOUDCWIFGVOHR-UHFFFAOYSA-N 452.375 3.801 5 50 JHBA Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 1129621 YTIKZFRAIXSPMI-UHFFFAOYSA-N 470.957 3.758 5 50 JHBA COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396723 AJTFENDCVLUTIS-GOSISDBHSA-N 483.546 3.985 5 50 JHBA O=c1c2c(-c3ccccc3)csc2nc2c3ccccc3c(NCCN3CCOCC3)nn12 19912569 ALFOLCNABIRFNY-UHFFFAOYSA-N 457.559 3.869 5 50 JHBA O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 9891972 RRJPMSRKSKDLQF-UHFFFAOYSA-N 468.598 3.687 5 50 JHBA O=C(N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 2905375 NXPDAVNYFQXCRZ-CQSZACIVSA-N 492.728 3.916 5 50 JHBA O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1)c1cccs1 8660968 RYXFYCBJJWQDLX-UHFFFAOYSA-N 471.564 3.698 5 50 JHBA CCOc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 245325577 FWTKOEFFKWYWBX-IBUDROQVSA-N 494.504 3.642 5 50 JHBA O=C(O)[C@H]1CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)Cc2nccn2C1 1875324364 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O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 4046643 XFMFQTDOLOAESH-UHFFFAOYSA-N 465.337 3.701 5 50 JHBA Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1 13959834 QWHSHIGRMMHDAU-UHFFFAOYSA-N 451.302 3.711 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4CCCC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1 96319674 MHWRMYVEVVTYCU-BGYRXZFFSA-N 480.521 3.833 5 50 JHBA CCCCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21 2201699 YTAXIHMZHSJCFQ-UHFFFAOYSA-N 456.955 3.723 5 50 JHBA Cc1nn(-c2cc(N3CCN(C(=O)c4cccc(F)c4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 4003818 QEBIVEVITPSMDZ-UHFFFAOYSA-N 487.491 3.704 5 50 JHBA CCOC(=O)C[C@H](NC(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 8856146 DFNOZVJJZMWLGS-NRFANRHFSA-N 481.505 3.562 5 50 JHBA O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2 13759166 KEMMLRHVBGJNKF-UHFFFAOYSA-N 499.327 3.626 5 50 JHBA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2cccc([N+](=O)[O-])c2)C1(C)C 245298123 XCPXSWDILTVGFP-NYUBLWNDSA-N 498.586 3.510 5 50 JHBA C[C@@H]1C[C@@H](CCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C3CCC3)CC2)CCO1 1875334875 JAZWKCGJLXIISY-MOPGFXCFSA-N 454.575 3.733 5 50 JHBA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 16393739 WYYDWWNMBVYBCN-UHFFFAOYSA-N 486.572 3.912 5 50 JHBA CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCCC2 1068488 KPVBWJLOOOKEQM-UHFFFAOYSA-N 471.333 3.618 5 50 JHBA O=C(Nc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1131424 DDPUZGXAWJLUIA-UHFFFAOYSA-N 450.264 3.987 5 50 JHBA O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 96299674 RFVQKEGBQKRWBU-XMMPIXPASA-N 470.529 3.634 5 50 JHBA COc1ccc(C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 1173303 AICKRAQANNYYMM-UHFFFAOYSA-N 455.492 3.746 5 50 JHBA O=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 20494222 OSRQTCYNPMWCAI-ZIAGYGMSSA-N 479.942 3.638 5 50 JHBA CCOc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 1232589 KLEINYWBWUODLN-QFIPXVFZSA-N 459.458 3.840 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 1063829 MMOKBGBIMDVZKK-UHFFFAOYSA-N 459.455 3.577 5 50 JHBA COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 1150210 SOOHSTQALZVXAN-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA CCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1 9892081 MCTHMTBDWGZLID-UHFFFAOYSA-N 462.959 3.874 5 50 JHBA O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 217985540 OYBIPZLORQVUKO-PWRODBHTSA-N 460.402 3.554 5 50 JHBA O=C(CNS(=O)(=O)c1ccccc1)OCc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 1075112 YDIYVDNQIODIRA-UHFFFAOYSA-N 458.517 3.768 5 50 JHBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSc1ccccc1 2983024 LNWXUKBTFXTVDD-UHFFFAOYSA-N 471.560 3.699 5 50 JHBA O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc(Br)cc2)C[C@]1(O)C(F)(F)F 12437027 YQWOSGNUYVAREW-INIZCTEOSA-N 458.190 3.858 5 50 JHBA CC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 835189 OGXSDADFOIHRMS-UHFFFAOYSA-N 453.476 3.631 5 50 JHBA CN(C)CCCNC(=O)/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1 4497997 PKJSSSRJJJWVKY-OQKWZONESA-N 462.506 3.694 5 50 JHBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)cc1[N+](=O)[O-] 16319560 JAXMMKJJUJGYGW-UHFFFAOYSA-N 492.001 3.916 5 50 JHBA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1 975932 LXWCFMHTFKILLV-QGZVFWFLSA-N 461.272 3.633 5 50 JHBA COc1ccc(/C=C(\NC(=O)c2cccc([N+](=O)[O-])c2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 12420222 HUALDWCQFHKACY-HAHDFKILSA-N 485.500 3.610 5 50 JHBA CCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)cc1 9971841 SPRMTFIASKGLGO-NRFANRHFSA-N 454.527 3.547 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(C(F)(F)F)c1 4003310 CNYLPSWNWGSNAS-UHFFFAOYSA-N 494.289 3.887 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccc(F)cc2)cc1 16217270 GMSHGGDKHQYAOK-UHFFFAOYSA-N 489.481 3.585 5 50 JHBA COc1cc(/C=C2/N=C(c3cccs3)OC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 2823703 RDFAFYYEIXICNB-SDNWHVSQSA-N 486.483 3.777 5 50 JHBA COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OC)C1c1ccc(O)c([N+](=O)[O-])c1 13306715 OVNMBNGBCSMIEL-UHFFFAOYSA-N 481.505 3.864 5 50 JHBA O=C(Nc1ccccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100037618 UAQZPCUJMCCSGH-UHFFFAOYSA-N 496.348 3.824 5 50 JHBA O=[N+]([O-])c1ccc(S(=O)(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1 3876595 SYVRMIFNHYYWCB-UHFFFAOYSA-N 481.078 3.829 5 50 JHBA COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)cc1Cl 9678696 VMNWXLVGMYOGAO-UHFFFAOYSA-N 469.350 3.747 5 50 JHBA CCOc1cc(C2C(C(=O)OC)=CN(c3ccc(F)cc3)C=C2C(=O)OC)cc([N+](=O)[O-])c1O 16247595 MJRSWTFJLMBZRO-UHFFFAOYSA-N 472.425 3.556 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1ccccn1 9635681 JYUZTCSKEDWABK-UHFFFAOYSA-N 456.549 3.652 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCCc1ccccc1 9016016 QPXZNUKHRFNHCV-UHFFFAOYSA-N 484.553 3.899 5 50 JHBA O=C(N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 3184052 ZYWXGHFRZAHBMW-CQSZACIVSA-N 463.730 3.713 5 50 JHBA CCOc1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 678176 KIJHXVWYVUTQMZ-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 101137727 IBAYSXISPYYBGJ-KDURUIRLSA-N 450.495 3.743 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCC(C)CC4)c(F)cc3[N+](=O)[O-])CC2)cc1 15746211 VLQLXOJYAVLMSA-UHFFFAOYSA-N 476.574 3.790 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 1121730 HYSCSLDJFTWQGP-UHFFFAOYSA-N 455.492 3.989 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1[N+](=O)[O-] 2979424 ISDQMMTWNZSYGO-UHFFFAOYSA-N 466.454 3.603 5 50 JHBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1 16677467 VGKQZWBPRVGZSA-UHFFFAOYSA-N 485.587 3.840 5 50 JHBA O=C(NCc1ccco1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1 1212870 KEYWLLNEDLEAHI-XNTDXEJSSA-N 460.240 3.631 5 50 JHBA O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 100742146 ITHMPMZHFBGZRX-DENIHFKCSA-N 462.389 3.652 5 50 JHBA Cc1nn(-c2cc(N3CCN(C(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 9891985 MSKIREZLQLEYJS-UHFFFAOYSA-N 469.501 3.565 5 50 JHBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 19912772 NUGKFYLVGTUTAT-FJWZAKCXSA-N 491.569 3.830 5 50 JHBA Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2[N+](=O)[O-])n1 8666982 WAIRSSLZQZOAHG-UHFFFAOYSA-N 469.567 3.525 5 50 JHBA O=C(O)c1cccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Cl)c1 2860363 QNNRUXIGEXFQSX-UHFFFAOYSA-N 475.866 4.000 5 50 JHBA O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 8846779 PHTDYGXLLYTXFY-UHFFFAOYSA-N 462.547 3.625 5 50 JHBA O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cccc(I)c1 2978451 CBIABHJBLZKLSP-UHFFFAOYSA-N 461.668 3.980 5 50 JHBA COc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 12291379 ITXSFZXTWSWKHH-UHFFFAOYSA-N 472.475 3.656 5 50 JHBA CC(=O)c1cccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 752137 UWIKIONFNHIDHR-JOCHJYFZSA-N 457.442 3.643 5 50 JHBA COc1ccc(N(C)S(=O)(=O)c2cc3c(=O)nc4ccc(Cl)cn4c3cc2Cl)cc1 12414103 OMEGGJCUDXFPLN-UHFFFAOYSA-N 464.330 3.988 5 50 JHBA Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCc4ccccc4)c3nc12 100662505 QCTOWHLNBAYSOP-UHFFFAOYSA-N 463.541 3.610 5 50 JHBA CCOc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)cc1 245325581 FWTKOEFFKWYWBX-TUUZDCGNSA-N 494.504 3.642 5 50 JHBA COc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 1115558 ZEWRLOSEPZATAT-UHFFFAOYSA-N 489.481 3.585 5 50 JHBA COc1ccc(Cn2ccc3nc4ccn(Cc5ccccc5OC)c(=O)c4cc3c2=O)cc1 40398796 XMOIUKZURAOFAN-UHFFFAOYSA-N 453.498 3.825 5 50 JHBA COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-] 864540 HGXXXMOMWWZSNV-MRXNPFEDSA-N 459.343 3.802 5 50 JHBA O=C1[C@H]2[C@H](C(=O)N1c1ccccc1[N+](=O)[O-])[C@@H]1C=C[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 239073233 GTPYJKMRCMYSKN-DZDSFCKFSA-N 564.510 3.552 5 50 JHBA Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N(C)c1ccc(OC(F)(F)Cl)cc1 1072806 ZMGGHSKESPTUJP-UHFFFAOYSA-N 453.627 3.693 5 50 JHBA C[C@]12O[C@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O 3872986 AMSOPBXQXSAAAC-PLZPTFKGSA-N 453.454 3.567 5 50 JHBA in-vitro COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1 16156392 NVXCXXMRDHYDQI-UHFFFAOYSA-N 483.502 3.524 5 50 JHBA O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 18245043 HLGBHWNQNAKGIA-KDURUIRLSA-N 469.881 3.664 5 50 JHBA COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 15945937 OLQNLUPLYIBXGM-UHFFFAOYSA-N 475.567 3.946 5 50 JHBA O=C1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C(=O)N1c1cccc(Cl)c1 18137856 IZZJOGQSDPEHPR-SFHVURJKSA-N 482.846 3.721 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 3612661 YFAPFTMTNSDMGM-CQSZACIVSA-N 482.356 3.705 5 50 JHBA CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C 9262246 NMJWHTJJFJRBMN-UHFFFAOYSA-N 468.539 3.735 5 50 JHBA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 239174077 PFJPBDXUNAEFCN-DUOVINJQSA-N 536.924 3.820 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NC[C@@H]1CCCO1 8682352 SVMIQKHDIBFYBO-QFIPXVFZSA-N 496.589 3.850 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1 8687380 SZICYTQLNSXHIM-NRFANRHFSA-N 493.626 3.774 5 50 JHBA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 1128791 NKZHQXIYUIKQJU-OVCLIPMQSA-N 451.504 3.768 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)cc1[N+](=O)[O-] 101671156 UJRCGSUNSKWWKQ-VQPPSCEASA-N 462.458 3.645 5 50 JHBA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 853214 KADCPCBHXYZUEZ-UHFFFAOYSA-N 489.481 3.585 5 50 JHBA Cc1c(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] 2888626 FLOUVFACKQEHLP-UHFFFAOYSA-N 469.519 3.887 5 50 JHBA CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 9262135 PIBBGJZIOHUPSY-HNNXBMFYSA-N 498.565 3.745 5 50 JHBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 14166513 ZHKPUCZJLJRGKI-UHFFFAOYSA-N 459.911 3.760 5 50 JHBA CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 817070 PINIDRDHGVHQKW-UHFFFAOYSA-N 483.502 3.606 5 50 JHBA CCC(CC)N1CCN(CC(=O)Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2cccc(OC)c2)CC1 16285890 JFAZKMBUBCCYCO-UHFFFAOYSA-N 483.569 3.600 5 50 JHBA O=C(c1ccccn1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 229987693 VRLKJAQZVVFGMN-ILSIFQBBSA-N 490.516 3.948 5 50 JHBA COc1ccc(NC(=S)N[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 3877971 LMXFPMPOEMESBM-CYBMUJFWSA-N 467.718 3.609 5 50 JHBA O=c1[nH]c(/C=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)c([N+](=O)[O-])c(=O)[nH]1 9234708 NGPFBTSWZZWHMD-XVNBXDOJSA-N 462.231 3.622 5 50 JHBA CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc([N+](=O)[O-])c1 1141487 VOCOIMJFGAIZFE-UHFFFAOYSA-N 451.810 3.672 5 50 JHBA COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19796087 ZBBHBTPTTSWHBA-XMMPIXPASA-N 479.533 3.678 5 50 JHBA aggregator,biogenic,fda Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 101917946 MTGMDFQCMOVQCD-ATZDWAIDSA-N 464.522 3.989 5 50 JHBA CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 1066194 CBSCBFJSPUHKGB-CYBMUJFWSA-N 457.487 3.811 5 50 JHBA O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)c(S(=O)(=O)Nc2ccccn2)c1 887972 KLNUJVPYURFPON-UHFFFAOYSA-N 477.296 3.805 5 50 JHBA O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 16183061 CTZOCFOVNGNUFY-QGZVFWFLSA-N 472.217 3.787 5 50 JHBA COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8989800 UCLIFZOIQXDMTJ-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA O=C(c1cccnc1)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 229957461 RRANEJOVMWVIMH-ILSIFQBBSA-N 490.516 3.948 5 50 JHBA CCOc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 833469 ANNUKZOKNRIDTB-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA O=C(O)c1cc(NS(=O)(=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1 6088982 WBCNPZMZGYFZCW-UHFFFAOYSA-N 463.468 3.537 5 50 JHBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 137858464 LVEVNSILPXFQHJ-RBZQAINGSA-N 489.484 3.972 5 50 JHBA O=C1N=C(O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1Cc1ccc(F)cc1 230045130 SPLYHSKEQHQNRH-WMZHIEFXSA-N 452.442 3.754 5 50 JHBA CCN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@H]1c1ccccc1 245329467 ZGTMASBEDXBCCC-ATIYNZHBSA-N 470.485 3.988 5 50 JHBA CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2 8892473 ISCZMLBQNMRWNY-UHFFFAOYSA-N 459.524 3.801 5 50 JHBA O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 20494216 OSRQTCYNPMWCAI-UONOGXRCSA-N 479.942 3.638 5 50 JHBA COc1ccc(NC(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 100721825 CWRYDEDGPFDHLH-NFBKMPQASA-N 474.425 3.522 5 50 JHBA COc1ccc([C@H](CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)N2CCOCC2)cc1 170621886 NENDYPHQNSSFIA-FQEVSTJZSA-N 479.541 3.513 5 50 JHBA CC(=O)c1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)c1 835185 RCIPHNJZLPNTDW-UHFFFAOYSA-N 453.476 3.631 5 50 JHBA COC(=O)c1sc2ncn3nc(-c4cccc(Cn5nc(C)c([N+](=O)[O-])c5C)c4)nc3c2c1C 2798767 BKASJMJOILPBNE-UHFFFAOYSA-N 477.506 3.871 5 50 JHBA Cc1cccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)c1C 245329181 YCCGVXCMFMUAAV-KIQGRPGXSA-N 478.505 3.860 5 50 JHBA Cc1nn(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)n2)c(C)c1[N+](=O)[O-] 2730924 XQMXMMLEJKCINN-UHFFFAOYSA-N 476.526 3.617 5 50 JHBA CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(OC)c2ccccc12)c1cccc([N+](=O)[O-])c1 8856187 VTYUFKYWXODXRE-IBGZPJMESA-N 458.492 3.729 5 50 JHBA CC(C)(C)C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(c4ccccc4)CC3)c2)CC1 9971683 YSSOVUMSFWAWOH-UHFFFAOYSA-N 451.571 3.616 5 50 JHBA COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 137301702 VVQKMDNNVQKJRW-NVQXNPDNSA-N 487.512 3.892 5 50 JHBA Cc1ccc(C(=O)[C@@H](OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1C 1122437 WKWYOTTXSPJOII-DEOSSOPVSA-N 472.453 3.975 5 50 JHBA COc1ccc([C@H](C)NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1 8398176 OSZWBBDIVDYSSG-KRWDZBQOSA-N 469.519 3.676 5 50 JHBA O=c1c2cc3c(=O)n(-c4nc(C5CCCCC5)n[nH]4)ccc3nc2ccn1Cc1ccccc1 40399029 VAICPLVOESFLJR-UHFFFAOYSA-N 452.518 3.915 5 50 JHBA COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 100986421 SRLWRDKIYIFCTI-ZTZTXHMESA-N 459.458 3.567 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1 2860346 GBOPXGHJYPINGL-UHFFFAOYSA-N 455.448 3.655 5 50 JHBA CCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)sc2c1CCCC2 8441295 WYYAQACRPFDASG-UHFFFAOYSA-N 472.567 3.716 5 50 JHBA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 16430576 GWICRWFWNSQQDE-UHFFFAOYSA-N 452.492 3.998 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1NCc1ccccc1 9111445 YMBXOOPAOLESQH-UHFFFAOYSA-N 470.526 3.857 5 50 JHBA Cc1cccn2c(=O)c3cc(C(=O)N[C@H](C)c4ccccc4)c(=N)n(Cc4ccco4)c3nc12 16729253 GMMQDOJXAADEJG-QGZVFWFLSA-N 453.502 3.569 5 50 JHBA O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc([N+](=O)[O-])c1 2879299 RTADITQXMKKZGT-UHFFFAOYSA-N 467.503 3.754 5 50 JHBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 100744770 LCRPAJIGZQQYHT-PBFVBANWSA-N 480.860 3.599 5 50 JHBA CC(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])cnc2C)C[C@H]1c1cc(F)c(Cl)cc1Cl 1875389299 JFPNYWPSGOPBIL-SFHVURJKSA-N 455.273 3.790 5 50 JHBA O=[N+]([O-])c1cc(I)c(Br)c(I)c1 4802428 TUNTVWMBCNWDQA-UHFFFAOYSA-N 453.799 3.567 5 50 JHBA O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 55560063 NQACVDRNRFFMIG-UHFFFAOYSA-N 485.588 3.879 5 50 JHBA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1Cl 9262302 RGYVMFBZVMLLLW-UHFFFAOYSA-N 474.930 3.597 5 50 JHBA COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-] 1064553 YPDNPMKGMDEINC-UHFFFAOYSA-N 460.490 3.818 5 50 JHBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 9305057 ZNGXOZANKSQLQN-HXUWFJFHSA-N 482.566 3.890 5 50 JHBA CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2C1=O 1164098 ZHLNOGZUQJOGPV-UHFFFAOYSA-N 458.426 3.998 5 50 JHBA COc1ccc(-c2ccc(/C=c3\sc4nc5cc(Br)cnc5n4c3=O)o2)c([N+](=O)[O-])c1 16215688 DNNYFUDUQWAZGZ-IUXPMGMMSA-N 499.302 3.791 5 50 JHBA COc1ccc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1OCc1ccccc1 19852101 IXTHRXDHLWJNDG-UHFFFAOYSA-N 497.573 3.689 5 50 JHBA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1 245247530 UXGJVFWQBGZVEQ-XTJBDQBJSA-N 468.506 3.942 5 50 JHBA CCN(CCNc1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC 8386382 PXIBHFYOYTVAAT-UHFFFAOYSA-N 465.894 3.805 5 50 JHBA Cc1cccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)c1 245328573 VIKGSKDCLWACFL-DFMDOGHASA-N 464.478 3.551 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccco1)N1C=Cc3ccccc3[C@@H]21 248136340 NDWRIMQVLBELHV-GSPCLOLRSA-N 485.452 3.595 5 50 JHBA CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)cc1 1110558 QLXRADFXIKAKDE-JOCHJYFZSA-N 474.473 3.990 5 50 JHBA O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccccc1Br 1799315 OLMSUIATMNQNFR-UHFFFAOYSA-N 468.310 3.899 5 50 JHBA COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 15722455 LPACDUJKMJKMRM-UHFFFAOYSA-N 490.925 3.794 5 50 JHBA O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1 16491271 TZJVKAHFVSHKOK-UHFFFAOYSA-N 477.608 3.972 5 50 JHBA O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1 229943950 CBFSPFZKZDRLMV-WDJPJFJCSA-N 453.495 3.630 5 50 JHBA COc1cccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c1 1137303 YAQIHHUZWMJRNG-UHFFFAOYSA-N 455.492 3.746 5 50 JHBA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)N1[C@H](c3ccccc3)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3N1[C@@H]2c1ccccc1 238950218 XDTSPGFPZHLZET-XBSCKGQLSA-N 644.600 3.948 5 50 JHBA CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 835181 OWJCLJPEZQPWNU-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA CCCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Br)ccc21 1079449 DVDDWMPVFNUWTK-FQEVSTJZSA-N 463.284 3.583 5 50 JHBA COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 39709974 VVQKMDNNVQKJRW-ATIYNZHBSA-N 487.512 3.892 5 50 JHBA Cc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C 1176373 PSIPSRHIAMICGQ-JOCHJYFZSA-N 486.480 3.845 5 50 JHBA O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 16183056 AWLIBGRRVPCQMP-INIZCTEOSA-N 458.190 3.858 5 50 JHBA CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1 658203 MPPYDAZADSDHOL-YKUCYRFJSA-N 468.465 3.648 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 2986866 FNMMZFKPVMAQFW-KPOBHBOGSA-N 464.474 3.869 5 50 JHBA Cc1nc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)ccc1I 13946288 UTQUEUKBMMYCGL-UHFFFAOYSA-N 452.252 3.755 5 50 JHBA COc1cc(C(=S)N2CCOCC2)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 1049408 ZYGLSVFZGYYKLY-UHFFFAOYSA-N 467.341 3.953 5 50 JHBA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 2823422 CKDOZWSTQVVKOK-GHRIWEEISA-N 468.418 3.846 5 50 JHBA Cc1cc(=O)oc2c(I)c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc12 1179897 YWWNJINJIKMBIC-UHFFFAOYSA-N 451.172 3.833 5 50 JHBA O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21)c1ccc([N+](=O)[O-])cc1 5224027 RQNDPNSXIWCPSZ-YDLBFBONSA-N 489.521 3.997 5 50 JHBA O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 7004578 KNZBESUQWBKBAN-HKOYGPOVSA-N 493.541 3.795 5 50 JHBA O=C(Nc1ccccc1[N+](=O)[O-])C1(c2ccccc2)CCN(S(=O)(=O)c2ccccc2)CC1 16392870 PDENQXARCXJOIY-UHFFFAOYSA-N 465.531 3.956 5 50 JHBA CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2 2977752 OCNZOGNJDMQRDX-HXUWFJFHSA-N 467.463 3.732 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 18167073 LBVJTNVRLUSPCA-LYLBAIIYSA-N 462.458 3.645 5 50 JHBA CCOC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)cc1 658202 MPPYDAZADSDHOL-XDJZYPBNSA-N 468.465 3.648 5 50 JHBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 137608269 URRNKCCGLYISGN-YTFSRNRJSA-N 493.447 3.802 5 50 JHBA O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@H]21)c1ccc([N+](=O)[O-])cc1 229850007 RQNDPNSXIWCPSZ-KHYDEXNFSA-N 489.521 3.997 5 50 JHBA Cc1c(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)c(=O)n(-c2ccccc2)n1C 2846749 CGGKTJRZGJAEHG-UHFFFAOYSA-N 464.507 3.514 5 50 JHBA Cc1cc(C)n(CCCn2c(SCC(=O)Nc3cccc([N+](=O)[O-])c3)nc3ccccc3c2=O)n1 2733638 QBSAADQMNNKXGO-UHFFFAOYSA-N 492.561 3.939 5 50 JHBA O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)cc1 2905379 VUFXKSVQORMQHZ-OAHLLOKOSA-N 491.740 3.706 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCc1ccccc1 8781216 HMDLPNNBLXFVMA-UHFFFAOYSA-N 466.563 3.760 5 50 JHBA COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13425209 GLGCXLGDNBJPIF-UHFFFAOYSA-N 477.583 3.904 5 50 JHBA CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([C@H](C)O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 101648640 DYULYIMDFUCXJT-MUUJNTARSA-N 484.508 3.925 5 50 JHBA O=C(c1ccccn1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 230002592 SVAIFRRTLZBRDN-ILSIFQBBSA-N 490.516 3.948 5 50 JHBA O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]64 245239800 DQSHVYJZUYBCIX-NNDDPCBMSA-N 470.549 3.716 5 50 JHBA CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 9316606 WWDSZGFHEMNJLZ-UHFFFAOYSA-N 469.501 3.629 5 50 JHBA COC(=O)c1sc2ncn3nc(-c4ccc(Cn5nc([N+](=O)[O-])cc5C)cc4)nc3c2c1C 2799571 XBIRYVIZDDMKPU-UHFFFAOYSA-N 463.479 3.562 5 50 JHBA O=C(Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1)c1cccs1 13133560 MABVZMMNNBXHHT-UHFFFAOYSA-N 452.492 3.998 5 50 JHBA Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccc(F)cc2)cc1 1163321 VEEMXFIXWZQMPY-UHFFFAOYSA-N 457.483 3.872 5 50 JHBA O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1173348 NBJYKQVNRWNDFJ-UHFFFAOYSA-N 471.636 3.577 5 50 JHBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 9262271 OPDLUDPAZDRQCP-AWEZNQCLSA-N 486.529 3.876 5 50 JHBA O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc(I)ccc1Cl 9553764 UXPOKRDSQLWFPH-UHFFFAOYSA-N 461.668 3.980 5 50 JHBA Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(O[C@@H]3CCCC[C@H]3O)cc2)cc1[N+](=O)[O-] 2325776741 QZHKJGRAYQKFJR-RTBURBONSA-N 469.523 3.809 5 50 JHBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 12379289 AGTYQKWVABETOH-PGAZUGQPSA-N 468.465 3.743 5 50 JHBA O=C(c1cc2ccccc2o1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 9971800 GWFDEFAPEOYACI-IBGZPJMESA-N 450.495 3.894 5 50 JHBA CC(=O)c1cccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1 12380244 NXQNECVMSKEBJS-UHFFFAOYSA-N 453.476 3.631 5 50 JHBA COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c([N+](=O)[O-])cc1OC 1049203 RJKHYAGFAOPBRD-UHFFFAOYSA-N 485.518 3.685 5 50 JHBA CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1F 1066196 CBSCBFJSPUHKGB-ZDUSSCGKSA-N 457.487 3.811 5 50 JHBA CC(=O)Oc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 18084545 SSIXPDPBJDHGKF-ULBZPVTCSA-N 454.438 3.917 5 50 JHBA COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1 16676103 JPEQRDUWACDLFA-IUXPMGMMSA-N 499.302 3.791 5 50 JHBA C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)c1=N)c1ccccc1 100662622 FTCZOBKWKSITQL-LJQANCHMSA-N 463.541 3.862 5 50 JHBA O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@H]32)C(=O)N1c1cccc(Cl)c1 229907299 GRLANHLPWDMAJR-CVDCTZTESA-N 468.897 3.823 5 50 JHBA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 18247364 FVQDLLPHDLECLK-IRXDYDNUSA-N 468.849 3.744 5 50 JHBA O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 1213828 OTZOGPFKTLLFLT-QGZVFWFLSA-N 472.217 3.787 5 50 JHBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 12379291 AGTYQKWVABETOH-ZOVQAKDCSA-N 468.465 3.743 5 50 JHBA CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1 1110154 ATSOCNZUMBAXGM-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc([N+](=O)[O-])c4C)cc3n2)cc1 2122016 PLQFTTGMXHICJM-UHFFFAOYSA-N 462.491 3.773 5 50 JHBA O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 9846252 VGPOVARWIZKPCY-UHFFFAOYSA-N 460.490 3.575 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 20095187 FNMMZFKPVMAQFW-XMCHAPAWSA-N 464.474 3.869 5 50 JHBA CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc12 9030700 UAWCHYJAHBHYGE-UHFFFAOYSA-N 460.464 3.876 5 50 JHBA CN1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2)CC1 8809697 LEWHGNBHEWOUBE-UHFFFAOYSA-N 459.481 3.852 5 50 JHBA COc1ccc(NC(=S)N[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 3877969 LMXFPMPOEMESBM-ZDUSSCGKSA-N 467.718 3.609 5 50 JHBA COc1ccc(Br)cc1[C@@H]1SCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1195090 MELSVEDPZJGONY-INIZCTEOSA-N 459.343 3.802 5 50 JHBA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1OC 2887678 WZUZUWSVVFGSBM-UHFFFAOYSA-N 485.518 3.998 5 50 JHBA C[C@@H]1C[C@H](CCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C3CCC3)CC2)CCO1 1875334878 JAZWKCGJLXIISY-RTBURBONSA-N 454.575 3.733 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1I 1127819 BYSDDWCBMGRNDA-UHFFFAOYSA-N 471.276 3.643 5 50 JHBA CC(C)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 2838650 LGSWCTZEYROQCH-UHFFFAOYSA-N 468.539 3.508 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1C 9891997 IFFQLDNHQJHZIK-UHFFFAOYSA-N 458.584 3.713 5 50 JHBA COc1ccc(CCn2ccc3nc4ccn(-c5ccccc5)c(=O)c4cc3c2=O)cc1OC 36369937 PPZXBFMRNLMOPB-UHFFFAOYSA-N 453.498 3.961 5 50 JHBA biogenic Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 14186294 SHDMBAUTSPQSBH-UHFFFAOYSA-N 461.521 3.813 5 50 JHBA COc1cc(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)ccc1OCc1ccccc1 19851572 FECGOOWQIQFYLY-UHFFFAOYSA-N 497.573 3.689 5 50 JHBA CC(C)CCNS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)NCCC(C)C)ccc12 1115199 TWMYUUQICXYFBQ-UHFFFAOYSA-N 494.635 3.595 5 50 JHBA O=C(O)c1ccc(NC(=S)N[C@@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 2682853 PIYUUVKSKOEPLN-OAHLLOKOSA-N 491.740 3.706 5 50 JHBA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245257448 ZVLKSWDBHGRLPT-LDVJMBRRSA-N 459.502 3.853 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)Cc2ccccc2)cc1C 1076632 IRMCNZUPPVCUFZ-UHFFFAOYSA-N 469.519 3.741 5 50 JHBA Cc1ccc(C(=O)[C@H](OC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2)cc1C 1122435 WKWYOTTXSPJOII-XMMPIXPASA-N 472.453 3.975 5 50 JHBA COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)c(=O)oc12 2857105 PGUSVQSLJHVZCI-UHFFFAOYSA-N 478.288 3.979 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl 2858042 BFNBZKSDRAJFOF-UHFFFAOYSA-N 455.920 3.508 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1[N+](=O)[O-] 2981789 DVFWLPKVQBJUQD-UHFFFAOYSA-N 450.476 3.983 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 169621129 UXOPRIYHKUNCRV-QFIPXVFZSA-N 459.462 3.565 5 50 JHBA COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(C)=O)c3ccccc32)c([N+](=O)[O-])c1 9096098 VJSHJZIGCFPFTN-PGAZUGQPSA-N 468.465 3.743 5 50 JHBA O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1I 1170055 OTWMMMOTNSJBRX-UHFFFAOYSA-N 461.668 3.980 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 2905376 NXPDAVNYFQXCRZ-AWEZNQCLSA-N 492.728 3.916 5 50 JHBA O=C(CSc1nc2ccc([N+](=O)[O-])cc2[nH]1)Nc1ccccc1I 16393511 MBTSYGVKZLLZDG-UHFFFAOYSA-N 454.249 3.807 5 50 JHBA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@H]21 239235940 XAIPPTIVYPTSJP-JRQSSSKMSA-N 482.876 3.990 5 50 JHBA COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 651488 LDVDGMYZNPLCJF-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCc1ccc(Cl)cc1 854554 YQUXBPGCWNDISL-UHFFFAOYSA-N 459.911 3.760 5 50 JHBA Cc1cc(C)c(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCC[C@H]43)C2=O)c(C)c1 229904137 MZWGTVWFVAWHQR-NBGIEHNGSA-N 462.506 3.704 5 50 JHBA CCn1ncc(CNS(=O)(=O)c2cc(C)c([N+](=O)[O-])cc2NCc2ccc(OC)cc2F)c1C 2325823194 JHCHIQGRGCLMLA-UHFFFAOYSA-N 491.545 3.666 5 50 JHBA Cn1c(CC(=O)Nc2cccc(Cl)c2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 15019530 ZAPMJDXPUISLBE-UHFFFAOYSA-N 495.348 3.942 5 50 JHBA Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 16361598 MTGMDFQCMOVQCD-LZQZEXGQSA-N 464.522 3.989 5 50 JHBA O=[N+]([O-])c1cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O 104202962 VZHWDFOBMSXVGL-UHFFFAOYSA-N 461.126 3.925 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1 8687381 SZICYTQLNSXHIM-OAQYLSRUSA-N 493.626 3.774 5 50 JHBA COc1cc([N+](=O)[O-])cc2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)oc12 1077404 LFALVHHCGUDFJE-UHFFFAOYSA-N 477.395 3.691 5 50 JHBA O=C(c1ccccc1Br)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1 9891984 CEESHOSQNVDLTA-UHFFFAOYSA-N 459.344 3.920 5 50 JHBA O=[N+]([O-])c1ccc(OS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)cc1 2952700 VPSJSMKEZBUILW-UHFFFAOYSA-N 498.332 3.958 5 50 JHBA Cc1ccc(-c2nn(-c3cc(N4CCNCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1C 9721080 FTNQRMOHYFMJRH-UHFFFAOYSA-N 455.518 3.987 5 50 JHBA O=C(Nc1ccc(Cn2cc(Br)cn2)cc1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1 2749255 JRNHGXHEOUWKBM-UHFFFAOYSA-N 471.271 3.692 5 50 JHBA O=C(Cc1ccc(Br)cc1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2315108 FEQPEHRHKGAXNT-UHFFFAOYSA-N 482.337 3.828 5 50 JHBA Cc1nn(CCC(=O)Nn2c(C)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c(C)c1[N+](=O)[O-] 2778594 MFPBHJSWLLJVNJ-HNNXBMFYSA-N 486.598 3.799 5 50 JHBA O=C1[C@H]2[C@@H](c3ccccc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 217393016 ABYRMNMCPPHIFQ-PWRODBHTSA-N 460.402 3.554 5 50 JHBA C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1)c1ccccc1 1127140 SIKAQJWIVMKATA-MRXNPFEDSA-N 455.492 3.652 5 50 JHBA O=C(CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1)Nc1cccc([N+](=O)[O-])c1 2733607 OOQSQYQENNNBRN-UHFFFAOYSA-N 484.925 3.586 5 50 JHBA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 2888463 GZCLFRHDSDJSQE-UHFFFAOYSA-N 473.482 3.885 5 50 JHBA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1 1056959 LWVGLVGVYRRBSY-UHFFFAOYSA-N 455.492 3.989 5 50 JHBA CC(C)CN1c2ccc([N+](=O)[O-])cc2C[C@]2(C(=O)NC(=O)N(c3ccccc3)C2=O)[C@H]1C(C)C 245327747 QABPEIJJCONUHH-PXDATVDWSA-N 464.522 3.907 5 50 JHBA CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)N(C)C1=S 16225979 ZQQWFQPQVVTTBM-YBEGLDIGSA-N 462.325 3.966 5 50 JHBA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 16391689 LVZAYYCWDKCWCP-UHFFFAOYSA-N 477.520 3.595 5 50 JHBA O=[N+]([O-])C(Br)(Br)CCCCC(Br)(Br)[N+](=O)[O-] 2173689 DCPVAUOQLOJPNJ-UHFFFAOYSA-N 491.756 3.987 5 50 JHBA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1 100744775 SMYFSOGJBHJGKP-MFRYECHYSA-N 482.876 3.823 5 50 JHBA COc1cc(CN2CCN(Cc3ccccc3Br)CC2)c([N+](=O)[O-])cc1OC 865251 XRJFHGAEGJNNNE-UHFFFAOYSA-N 450.333 3.692 5 50 JHBA O=C(CSc1nc2ccccc2o1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 2488973 DQPTUKRPXOATEW-UHFFFAOYSA-N 476.517 3.756 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1[N+](=O)[O-] 2880109 ZYMBLTHWHRHZBP-UHFFFAOYSA-N 464.503 3.911 5 50 JHBA CCOc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2OC)cc1Br 9730821 RDIPIEBAAZZOSH-UHFFFAOYSA-N 454.302 3.891 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 2836374 SWHMASPSYWTZTI-FQEVSTJZSA-N 482.566 3.890 5 50 JHBA O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2)C(=O)N1c1ccc([N+](=O)[O-])cc1 137880097 ABYRMNMCPPHIFQ-PCCBWWKXSA-N 460.402 3.554 5 50 JHBA O=c1c(-c2cccc(Br)c2)[n+]([O-])c2ccccc2n1OCc1ccccc1[N+](=O)[O-] 16293731 XNIRLDFIRRDNSQ-UHFFFAOYSA-N 468.263 3.601 5 50 JHBA COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1Br 15821441 MSLPUSUUBBEDCL-UHFFFAOYSA-N 454.708 3.982 5 50 JHBA O=C1[C@H]2[C@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@@H]1C=C[C@@]2(c2ccccc2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 239306040 GISVWMJHDHRWMH-KXELRPBOSA-N 564.510 3.552 5 50 JHBA O=C(Nc1c(Br)cc(Br)cc1[N+](=O)[O-])C(=S)N1CCCCC1 12428289 UABRDJIXDMWMQM-UHFFFAOYSA-N 451.140 3.872 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)c2ccc(C)cc2)cc1 1145376 TUOCEMBYTMVTOW-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA CCn1c(CCn2cc([N+](=O)[O-])cn2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 20214397 RTQXCAZUPBGJFZ-UHFFFAOYSA-N 470.342 3.683 5 50 JHBA COc1ccc(C(=O)OCCN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC 55190531 NIVKGNPVLMJYNV-UHFFFAOYSA-N 483.443 3.610 5 50 JHBA Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)COc1ccc([N+](=O)[O-])cc1 9191250 MMJNXPMPHDDRLO-UHFFFAOYSA-N 458.474 3.512 5 50 JHBA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 8656467 BJRMIBIDQJDYPM-UHFFFAOYSA-N 471.945 3.769 5 50 JHBA C[C@@H](Nc1cc(N2CCN(S(=O)(=O)N(C)C)CC2)ccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2 9720333 IZPXQWUDGFFQRT-OQOKOFKUSA-N 491.658 3.540 5 50 JHBA O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)sc2nc(-c3ccncc3)nn12 16265000 PHVAGYSHWFFPOT-STZFKDTASA-N 493.508 3.522 5 50 JHBA O=[N+]([O-])c1cc(F)c(N2CCc3ccccc3C2)cc1N1CCN(S(=O)(=O)c2ccccc2)CC1 16399365 AEXDTFDOYLNWJT-UHFFFAOYSA-N 496.564 3.808 5 50 JHBA O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 8915357 SWDHZKXTZGDMIV-DBXWQHBBSA-N 475.379 3.959 5 50 JHBA CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 137711574 DECWLHVNAHLOPI-YTFSRNRJSA-N 472.457 3.604 5 50 JHBA COc1ccc(Br)cc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 13946321 USRLUUXTGVWFMN-UHFFFAOYSA-N 454.708 3.982 5 50 JHBA CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 669873 HUZKMAIFWAQPDD-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 3877949 ZYWXGHFRZAHBMW-AWEZNQCLSA-N 463.730 3.713 5 50 JHBA CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1cccc([N+](=O)[O-])c1 1158058 BAKNRIOBTIGXAU-UHFFFAOYSA-N 450.900 3.874 5 50 JHBA CCOC(=O)c1ccccc1OC(=O)CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] 1796628 FPSAKEFYBMXUJC-UHFFFAOYSA-N 493.437 3.763 5 50 JHBA COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n31)c1ccccc1CC2 223208048 CVBITYHFPVAHCO-WNOSOOIWSA-N 485.521 3.829 5 50 JHBA O=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H](CCO)c1ccc(F)cc1F 1875315092 ICZZHYCWYCSRSQ-LJQANCHMSA-N 488.472 3.995 5 50 JHBA O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 12429033 DAGHZWDKUHNSKL-UHFFFAOYSA-N 450.363 3.706 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)c(F)cc3[N+](=O)[O-])CC2)cc1 15746150 KGGPRJBBUKHKCL-UHFFFAOYSA-N 462.547 3.544 5 50 JHBA O=C1[C@@H]2[C@@H](ON(c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2[N+](=O)[O-])C(=O)N1c1ccc(F)cc1 217436462 BNEXLFTYXKUVTR-PCCBWWKXSA-N 478.392 3.693 5 50 JHBA CCOC(=O)c1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc1 854473 RGPRJDOHVFBUSN-UHFFFAOYSA-N 483.502 3.606 5 50 JHBA CC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 1232586 BONLZAJYOCNMAP-JOCHJYFZSA-N 457.442 3.643 5 50 JHBA COC(=O)C[C@@H](c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089670 VXYQNSYSPLNILY-IBGZPJMESA-N 492.488 3.691 5 50 JHBA CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)cc3n2)cc1 1899514 XKKKZYNACAVHLZ-UHFFFAOYSA-N 462.491 3.854 5 50 JHBA O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1cccc([N+](=O)[O-])c1 18179905 RFVQKEGBQKRWBU-DEOSSOPVSA-N 470.529 3.634 5 50 JHBA O=C(c1ccccc1I)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1 9720430 POUKAORRXYDRHY-UHFFFAOYSA-N 492.317 3.736 5 50 JHBA COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 1140613 VTNVOOAYZJUSRA-UHFFFAOYSA-N 496.516 3.676 5 50 JHBA Cc1cc(=O)oc2c(I)c(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc12 1183140 NVAOXBQHWBNXAW-UHFFFAOYSA-N 451.172 3.833 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(Sc4ccccn4)c3)CC2)cc1 9720454 MANUQBJWYYLYON-UHFFFAOYSA-N 470.576 3.960 5 50 JHBA O=C(O)[C@H]1CCCC[C@@H]1C(=O)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1 20494219 OSRQTCYNPMWCAI-KBPBESRZSA-N 479.942 3.638 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1 16393802 SVCFZQHYTOCZPR-BGYRXZFFSA-N 478.505 3.609 5 50 JHBA COC(=O)C1=CN(Cc2ccccc2OC)C=C(C(=O)OC)C1c1ccc(C)c([N+](=O)[O-])c1 1140642 HHBXZASRNPUCDD-UHFFFAOYSA-N 452.463 3.625 5 50 JHBA CCOC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl 4583660 VKRMTEOLIPNQNM-SECBINFHSA-N 450.131 3.977 5 50 JHBA O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)cc1 971813 CRWJBDGJNWECQJ-FQEVSTJZSA-N 492.871 3.882 5 50 JHBA O=C(COc1ccccc1[N+](=O)[O-])Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 16319442 KDPLFCDYIIGCHS-UHFFFAOYSA-N 460.490 3.575 5 50 JHBA O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Oc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1 1901568 JSYMGOGTVXHOOJ-UHFFFAOYSA-N 452.305 3.544 5 50 JHBA COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 9096101 VJSHJZIGCFPFTN-ZCOIRKDISA-N 468.465 3.743 5 50 JHBA C[C@H](Nc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)cc1[N+](=O)[O-])c1ccccn1 110103032 HAPPRCLPWGDWRI-GAJHUEQPSA-N 473.533 3.783 5 50 JHBA COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc(C(=O)NCCc2ccccc2)c1C 2880001 WGIUWXUGNXPQDQ-UHFFFAOYSA-N 467.503 3.976 5 50 JHBA COC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1C 1118880 ROVQDSDGTSDUSR-UHFFFAOYSA-N 483.502 3.524 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 4017469 HOEDUIMRRLHLIN-AWEZNQCLSA-N 492.728 3.916 5 50 JHBA COc1ccccc1NC(=O)c1ccc(NCCN2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c([N+](=O)[O-])c1 222365212 XGHTXDSANBBAKT-JQHSSLGASA-N 480.521 3.689 5 50 JHBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccccc3)c2=N)cc1 100680900 PNFGJAUYHKQASJ-UHFFFAOYSA-N 470.554 3.627 5 50 JHBA O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 252460341 DQSHVYJZUYBCIX-BVHOIRNDSA-N 470.549 3.716 5 50 JHBA biogenic CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nn12 16162662 GUIADRCHQXDKBH-UHFFFAOYSA-N 493.549 3.721 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 101670727 LBVJTNVRLUSPCA-VQPPSCEASA-N 462.458 3.645 5 50 JHBA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 1232494 OXRJPPMSFVQRIS-OAHLLOKOSA-N 461.758 3.936 5 50 JHBA O=C([C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2cc(Cl)ccc21 1875255443 QDVYOHVDLCWZEJ-INIZCTEOSA-N 463.943 3.628 5 50 JHBA COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1OC 1134207 CJIYYYJXBZMVES-OAQYLSRUSA-N 464.474 3.697 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 3612658 YFAPFTMTNSDMGM-AWEZNQCLSA-N 482.356 3.705 5 50 JHBA CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc1C 9289091 ZXQQOBMQARBWKB-UHFFFAOYSA-N 460.493 3.923 5 50 JHBA COc1ccc(Cl)cc1N(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 13389056 DIUOLYSSTCBNDH-UHFFFAOYSA-N 481.958 3.819 5 50 JHBA O=C(O)c1ccc(NC(=S)N[C@H](NC(=O)c2ccccc2[N+](=O)[O-])C(Cl)(Cl)Cl)cc1 2682854 PIYUUVKSKOEPLN-HNNXBMFYSA-N 491.740 3.706 5 50 JHBA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1OC 2997904 HSNKKBYHFPZAFC-UHFFFAOYSA-N 474.520 3.871 5 50 JHBA O=C(O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 8672744 LHCKTMKYCCLGFF-OAHLLOKOSA-N 491.740 3.706 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1 16213486 MGWZVBCALPUMOJ-UHFFFAOYSA-N 455.492 3.746 5 50 JHBA C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)c1=N)c1ccccc1 100662619 FTCZOBKWKSITQL-IBGZPJMESA-N 463.541 3.862 5 50 JHBA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 8741181 MPKDAKJKHMFHCQ-UHFFFAOYSA-N 480.443 3.539 5 50 JHBA COc1c2c(c(Br)c3c1OCO3)CC[N@@+](C)(Cc1cc(=O)oc3cc(O)ccc13)C2 824528211 LRDVDYNNCSLNAR-DEOSSOPVSA-O 475.315 3.701 5 50 JHBA biogenic C[C@H]1C[C@@H](CCn2c(-c3cccc([N+](=O)[O-])c3)nnc2N2CCN(C3CCC3)CC2)CCO1 1875334876 JAZWKCGJLXIISY-OALUTQOASA-N 454.575 3.733 5 50 JHBA COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 239402684 QZKGMJLMDRRRJK-BKMJKUGQSA-N 487.512 3.892 5 50 JHBA O=C1[C@H]2[C@@H]3C=C[C@](c4ccccc4)([C@@H]2C(=O)N1c1ccccc1[N+](=O)[O-])[C@@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]31 239073235 GTPYJKMRCMYSKN-JNHNHVDXSA-N 564.510 3.552 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 1050459 KILHDIHCIAFXOK-UHFFFAOYSA-N 461.540 3.840 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)COc1ccc(Br)cc1Cl 1130561 HJCSTHDFUVUOET-UHFFFAOYSA-N 474.720 3.911 5 50 JHBA O=[N+]([O-])c1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@@H](CCO)c1ccc(F)cc1F 1875315091 ICZZHYCWYCSRSQ-IBGZPJMESA-N 488.472 3.995 5 50 JHBA COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])cc2)cc1 8717312 KCDFTGHUWXCILZ-UHFFFAOYSA-N 451.435 3.882 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCN3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)cc1 16361748 BBJNGFROMCTZEW-UHFFFAOYSA-N 460.446 3.564 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 8672737 JHVRYJCGKDVGAG-HNNXBMFYSA-N 491.740 3.706 5 50 JHBA Cc1onc(C(=O)Nc2ccc(Br)cc2Br)c1Cn1cc([N+](=O)[O-])cn1 13961089 SNMYUFMEEKPTDY-UHFFFAOYSA-N 485.092 3.913 5 50 JHBA COC(=O)C1=CN(c2ccc(F)c(Cl)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16294253 USLUWKVTVLYDLQ-UHFFFAOYSA-N 492.843 3.819 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)CC1 247999476 CTAYBXUOYBRFFR-YZGWKJHDSA-N 463.600 3.779 5 50 JHBA COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccc(O)cc2)c([N+](=O)[O-])cc1OC 8682376 BSGCMGLSWNZITD-XDHOZWIPSA-N 463.446 3.727 5 50 JHBA CCn1cc([N+](=O)[O-])c(C(=O)Nc2c(C)nn(Cc3c(F)c(F)c(F)c(F)c3F)c2C)n1 2735776 MBSIFXRHXBOCTF-UHFFFAOYSA-N 458.347 3.621 5 50 JHBA O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)[C@H](C(=O)c1ccccc1O)[C@@H]1OC(=O)c2ccccc21 100742316 XMMLKCLZJTUYAI-SIKLNZKXSA-N 494.843 3.872 5 50 JHBA O=C1[C@H]2[C@@H]3C=C[C@](c4ccccc4)([C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31 239275162 BGGUXZNYTZCNFD-UWIIGJJNSA-N 564.510 3.552 5 50 JHBA COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 1144917 JRKUWHCAJZRNPC-UHFFFAOYSA-N 485.518 3.754 5 50 JHBA CCCCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1I 16225297 UCSYZAIDDULPAI-AQTBWJFISA-N 493.301 3.887 5 50 JHBA CCOc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(F)cc2)cc1 2887687 DWWVDDKYFVMPQN-UHFFFAOYSA-N 473.482 3.967 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 1232496 XWAFGTAZTINTCU-INIZCTEOSA-N 491.784 3.945 5 50 JHBA CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 9262267 OPDLUDPAZDRQCP-CQSZACIVSA-N 486.529 3.876 5 50 JHBA Cc1onc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1COc1ccc([N+](=O)[O-])cc1 13641639 QVLOOSFETRIDKY-UHFFFAOYSA-N 488.503 3.736 5 50 JHBA O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc([N+](=O)[O-])cc5)CC[C@]56c7ccccc7N1[C@@H]5[C@@H]2[C@H]3C[C@H]64 245239804 DQSHVYJZUYBCIX-ZGQRYPJISA-N 470.549 3.716 5 50 JHBA CCc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)cc1 245327715 PSGOFQVCFAYQCT-IBUDROQVSA-N 478.505 3.805 5 50 JHBA Cn1c2ccccc2c2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)nc21 2187716 IUOWXLIJKQHSAE-UHFFFAOYSA-N 451.493 3.765 5 50 JHBA CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(OC)c([N+](=O)[O-])c4)c3)nn12 3612630 NJICTGOTLNRQCC-UHFFFAOYSA-N 497.562 3.767 5 50 JHBA Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)c2ccc(C(=O)O)cc2C1=O 16362142 LSHKCJYOYYPIJS-UHFFFAOYSA-N 488.456 3.562 5 50 JHBA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2[N+](=O)[O-])ccc1Br 16514181 SPFPJOCWFSPDDZ-UHFFFAOYSA-N 456.318 3.640 5 50 JHBA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 9892051 URANDPSVKVCYPX-UHFFFAOYSA-N 460.490 3.865 5 50 JHBA O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 101272084 HLGBHWNQNAKGIA-RTBURBONSA-N 469.881 3.664 5 50 JHBA CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 9304269 ULIQDNVWSBFCEQ-UHFFFAOYSA-N 457.487 3.892 5 50 JHBA O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 16183053 AWLIBGRRVPCQMP-MRXNPFEDSA-N 458.190 3.858 5 50 JHBA C[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N=C(O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1 245328572 VIIUZRFDNPKPBJ-RCRBYDPDSA-N 468.897 3.883 5 50 JHBA CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 12381891 DCWJDBJNAKECFL-UHFFFAOYSA-N 465.554 3.752 5 50 JHBA Cc1ccc(N2C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C(=O)N=C2O)c(C)c1 230025511 QQAAUDGWJCCDAB-OFVILXPXSA-N 462.506 3.991 5 50 JHBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1 239309547 HRIZMLSRXBNFRM-BMHXQBNDSA-N 480.860 3.599 5 50 JHBA COc1ccc(-c2csc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)n2)cc1OC 14272485 KWYCXOGNPUCNBM-UHFFFAOYSA-N 470.507 3.824 5 50 JHBA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 16383977 HRKULTDXAUVEMS-UHFFFAOYSA-N 489.985 3.812 5 50 JHBA CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 136919631 XNXJKHGEFJCZGR-XYJFISCASA-N 483.527 3.539 5 50 JHBA COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C(F)(F)F)nc4ccccc4n23)cc1 1129334 KUWVUWWSSRQJON-UHFFFAOYSA-N 454.408 3.733 5 50 JHBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 12379292 AGTYQKWVABETOH-ZCOIRKDISA-N 468.465 3.743 5 50 JHBA CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 3814435 PBCZSGKMGDDXIJ-HQCWYSJUSA-N 482.540 3.845 5 50 JHBA biogenic,investigational O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 1078059 RNYNPOOXQXMHPQ-UHFFFAOYSA-N 463.833 3.785 5 50 JHBA O=C(Nc1cccc(Cl)c1Cl)c1ccn(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1 2086290 ANCATOVDZVIGSX-UHFFFAOYSA-N 450.194 3.947 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 2841319 ABSITKIOGRUEAE-ZDUSSCGKSA-N 488.957 3.907 5 50 JHBA O=C1N[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 13552774 SWDHZKXTZGDMIV-OPYAIIAOSA-N 475.379 3.959 5 50 JHBA Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 15686151 OSNGJKOGCDXMAL-UHFFFAOYSA-N 455.448 3.655 5 50 JHBA O=C([C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1)N1CCCc2cc(Cl)ccc21 1875255444 QDVYOHVDLCWZEJ-MRXNPFEDSA-N 463.943 3.628 5 50 JHBA O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 239135349 LCRPAJIGZQQYHT-VUEDXXQZSA-N 480.860 3.599 5 50 JHBA COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 6731659 CJQLYIYGYIHFKA-MDBUFAAASA-N 472.475 3.780 5 50 JHBA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 16448722 KFVWJVXSNXTJOV-UHFFFAOYSA-N 469.548 3.682 5 50 JHBA O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 230099747 BYOKQPLVILKYTH-MTQWNXOMSA-N 472.526 3.809 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1NCCc1ccccc1 9008886 VXFZJUOMCLZHRC-UHFFFAOYSA-N 480.590 3.901 5 50 JHBA COc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13154077 QAQOEMDCDBILED-UHFFFAOYSA-N 473.482 3.885 5 50 JHBA CCc1ccccc1N(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1 1139597 GVRXFEIIBOVVLS-UHFFFAOYSA-N 469.519 4.000 5 50 JHBA O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1 19889994 ANLKJLAPPDIXQI-UHFFFAOYSA-N 453.520 3.894 5 50 JHBA CC(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])cnc2C)C[C@@H]1c1cc(F)c(Cl)cc1Cl 1875389298 JFPNYWPSGOPBIL-GOSISDBHSA-N 455.273 3.790 5 50 JHBA O=C(CSc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8904589 MTPZARSOIKUPAF-UHFFFAOYSA-N 476.986 3.526 5 50 JHBA COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 135610790 QZKGMJLMDRRRJK-NVQXNPDNSA-N 487.512 3.892 5 50 JHBA COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@H]3C2=O)c([N+](=O)[O-])c1 9096099 VJSHJZIGCFPFTN-AYIBLLACSA-N 468.465 3.743 5 50 JHBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1 245245196 BNEXLFTYXKUVTR-NJDAHSKKSA-N 478.392 3.693 5 50 JHBA O=C(NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(I)c1 1169208 HAFTWQAGOAJQNU-UHFFFAOYSA-N 461.668 3.980 5 50 JHBA O=C(Nc1ccc(I)cc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2 12648918 RCCXALIMIANPCL-NFAYLAGKSA-N 493.305 3.725 5 50 JHBA CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 1232582 NIDRNMFMUSRRSQ-JOCHJYFZSA-N 487.468 3.618 5 50 JHBA Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NC[C@@H]4CCCO4)c3)CC2)c(C)c1 8666190 YARXZEKQPRGWNI-NRFANRHFSA-N 488.610 3.622 5 50 JHBA aggregator CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])CC1 9540697 YVUGKXOSISLWAH-UHFFFAOYSA-N 468.598 3.988 5 50 JHBA O=C(c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc(Br)cc2)C[C@@]1(O)C(F)(F)F 9043425 YQWOSGNUYVAREW-MRXNPFEDSA-N 458.190 3.858 5 50 JHBA Cc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)cc1 245326988 NLJFZWILDCTVKR-HCOFWLBKSA-N 464.478 3.551 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1SCc1ccco1 4164638 BPLWLLSVYJCTGH-UHFFFAOYSA-N 459.549 3.991 5 50 JHBA O=C(Cc1ccccc1)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl 22204958 NQZANCWKDVTZFV-OAHLLOKOSA-N 461.758 3.936 5 50 JHBA CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1cccc([N+](=O)[O-])c1 2813473 VYFOEDUZQCJGSF-UHFFFAOYSA-N 492.406 3.717 5 50 JHBA O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1ccc(Cl)c([N+](=O)[O-])c1 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Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n(Cc4ccco4)c3nc12 100631336 JGHCHWOOAICQEP-UHFFFAOYSA-N 480.933 3.565 5 50 JHBA Cc1ccc(N2C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C(=O)N=C2O)c(C)c1 230025513 QQAAUDGWJCCDAB-SQJMNOBHSA-N 462.506 3.991 5 50 JHBA COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(Br)c([N+](=O)[O-])c2)cc1 975933 LXWCFMHTFKILLV-KRWDZBQOSA-N 461.272 3.633 5 50 JHBA O=C(O)CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2[nH]c3ccccc3c(=O)c2c1 25782569 ARQVOICOWZVNEP-QHCPKHFHSA-N 471.513 3.602 5 50 JHBA CCn1ccc(CN(CCc2c[nH]c3ccccc23)S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1 20608113 YNJFLMKQDNDCHC-UHFFFAOYSA-N 453.524 3.726 5 50 JHBA CCOC(=O)c1c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)sc(C)c1C 2883422 HSAGMDFZDHNKCX-VIFPVBQESA-N 459.322 3.917 5 50 JHBA COc1ccc([C@@H](CNc2nc(N)c([N+](=O)[O-])c(Nc3ccc(C)cc3)n2)N2CCOCC2)cc1 170621885 NENDYPHQNSSFIA-HXUWFJFHSA-N 479.541 3.513 5 50 JHBA O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)cc1 2860274 WMYZSFJPBQLFRK-UHFFFAOYSA-N 475.866 4.000 5 50 JHBA CN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C2=NN(C(=N)S)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 225162660 MTLKWVAEKUUQMK-HHCQHNAWSA-N 452.496 3.725 5 50 JHBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Cl)c([N+](=O)[O-])c1 100641352 HRIZMLSRXBNFRM-FJAKRLOMSA-N 480.860 3.599 5 50 JHBA Cc1ccc2nc3c(cc(S(=O)(=O)c4ccc(Cl)cc4)c(=N)n3Cc3ccco3)c(=O)n2c1 100677442 NLYYJUQJVOTXQJ-UHFFFAOYSA-N 480.933 3.565 5 50 JHBA Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1[N+](=O)[O-] 2879768 BHHQORQMDOVTLS-ZDUSSCGKSA-N 488.957 3.907 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 101671980 FNMMZFKPVMAQFW-JSNMRZPZSA-N 464.474 3.869 5 50 JHBA Cc1nn(-c2cc(N3CCN(C(=O)c4cccs4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 9313286 QQAYFISXVYXHCJ-UHFFFAOYSA-N 475.530 3.626 5 50 JHBA O=C(O)[C@@H]1CN(Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)Cc2nccn2C1 1875324363 VGORZSRBMBDXSI-GFCCVEGCSA-N 461.272 3.530 5 50 JHBA CCOC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 1220419 UINPVQVDQWYWQV-UHFFFAOYSA-N 483.502 3.606 5 50 JHBA Cc1c(-n2c(/C=C\c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 32694019 VHUWROFFTQZDON-OWBHPGMISA-N 469.457 3.855 5 50 JHBA CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 2864311 WBZLXARHQBLUIY-UHFFFAOYSA-N 477.520 3.595 5 50 JHBA COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 16213273 JOHMNUDBDLLFHV-VXLYETTFSA-N 451.460 3.807 5 50 JHBA COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3[N+](=O)[O-])cc2)c(OC)c1 1131561 WRTIPZSVIHELLD-UHFFFAOYSA-N 471.491 3.594 5 50 JHBA COCCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)sc2c1CCCC2 2759854 BFWOOLBIUVLQIT-UHFFFAOYSA-N 463.468 3.807 5 50 JHBA Cc1ccc(NC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 4006099 ZJDGSIGUIKSHES-OAQYLSRUSA-N 474.429 3.657 5 50 JHBA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cc([N+](=O)[O-])ccc1N1CCOCC1 12860690 GYBKATDIIDLWBX-UHFFFAOYSA-N 462.531 3.810 5 50 JHBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)CN1C 229805813 AFPXBVCNGJEGMX-AMZDPNTKSA-N 457.486 3.979 5 50 JHBA Cc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 101137732 IBAYSXISPYYBGJ-OALUTQOASA-N 450.495 3.743 5 50 JHBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)n1 16309596 FBFOYMPIBJLTAS-UHFFFAOYSA-N 475.874 3.736 5 50 JHBA COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396722 AJTFENDCVLUTIS-SFHVURJKSA-N 483.546 3.985 5 50 JHBA O=C(Nc1ccccc1Cl)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)c([N+](=O)[O-])c1 101141530 XRPCMUQXDQQNSA-IYBDPMFKSA-N 468.897 3.864 5 50 JHBA COc1cc(C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)Nc2ccc(C)cc2)cc(OC)c1OC 13584450 PTMVLRHQRXWAKO-QGOAFFKASA-N 481.461 3.932 5 50 JHBA O=C(Nc1ccc(Cl)cc1)Nc1nnc2n1C(CC(=O)c1cccc([N+](=O)[O-])c1Cl)=NC2=O 25585661 MHHNVQKEUYXLDG-UHFFFAOYSA-N 488.247 3.811 5 50 JHBA COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 35334677 QZKGMJLMDRRRJK-ATIYNZHBSA-N 487.512 3.892 5 50 JHBA COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 105253781 SRLWRDKIYIFCTI-RUTNEFBWSA-N 459.458 3.567 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 708051 VZWUIWMKUCTVNT-AYIBLLACSA-N 468.465 3.743 5 50 JHBA COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1 13761493 ZLGDGRLTDMLDDP-RUZDIDTESA-N 461.426 3.731 5 50 JHBA O=C(Nc1ccccc1)NC1CCN(c2cnn(-c3ccc([N+](=O)[O-])cc3)c(=O)c2Cl)CC1 1875352007 PTFIGXPCOYLMQZ-UHFFFAOYSA-N 468.901 3.585 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1[N+](=O)[O-] 2982288 JFSNSLSUHOMFQE-UHFFFAOYSA-N 450.476 3.983 5 50 JHBA O=C(Cc1ccccc1)N[C@@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl 1232495 OXRJPPMSFVQRIS-HNNXBMFYSA-N 461.758 3.936 5 50 JHBA Cc1cc(S(=O)(=O)NC2CCCCC2)c(NCc2ccc([S@](C)=O)cc2)cc1[N+](=O)[O-] 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Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cc(C)ccc4nc3n(Cc3ccccc3)c2=N)cc1 100501910 HJGTZSLNZJKYFQ-UHFFFAOYSA-N 470.554 3.627 5 50 JHBA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2cccc([N+](=O)[O-])c2)C1(C)C 245298125 XCPXSWDILTVGFP-WIRSXHRWSA-N 498.586 3.510 5 50 JHBA CC(C)[C@H](C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)N1C(=O)c2ccccc2C1=O 1911525 VUXCFKQYPPRCJW-GOSISDBHSA-N 450.476 3.978 5 50 JHBA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]2C1 239403337 RUERPHPBPQRPKR-UAOJZALGSA-N 450.447 3.560 5 50 JHBA CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 1137496 NTRHUFLUQDJLJO-UHFFFAOYSA-N 451.810 3.672 5 50 JHBA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 2866781 DFYMYPSEKNRQIH-UHFFFAOYSA-N 470.532 3.547 5 50 JHBA O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 4125303 DTUMYMAAGFVQNR-UHFFFAOYSA-N 458.946 3.966 5 50 JHBA O=C(CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)Oc1ccccc1[N+](=O)[O-] 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O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccc([N+](=O)[O-])cc1 227249168 SNAIXWGWRZKBQP-PCCBWWKXSA-N 460.402 3.554 5 50 JHBA CCOc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)cc1 245325582 FWTKOEFFKWYWBX-UWRRCVPVSA-N 494.504 3.642 5 50 JHBA CC(=O)c1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 1232587 BONLZAJYOCNMAP-QFIPXVFZSA-N 457.442 3.643 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1N1CCc2ccccc2C1 9046655 MUQRCPXWUMIFQV-UHFFFAOYSA-N 496.564 3.808 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c([N+](=O)[O-])c2)cc1 101197497 SVCFZQHYTOCZPR-PMACEKPBSA-N 478.505 3.609 5 50 JHBA Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1Cl 16391950 QKFAQHPFSBOJIU-UHFFFAOYSA-N 488.957 3.906 5 50 JHBA COc1ccc(/C=C/c2nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n[nH]2)cc1OC 9108758 IMJPFIJTYZVGRB-RMKNXTFCSA-N 455.496 3.940 5 50 JHBA 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O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1F 9668124 ZJPKAIRXWMNJOX-UHFFFAOYSA-N 456.421 3.590 5 50 JHBA C[C@@H]1O[C@H](C)CN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N([C@H](C)c4ccccc4)C(=O)N=C3O)[C@@H]12 227083099 LILWEPVXLOLOAV-HZNZVZPXSA-N 478.505 3.799 5 50 JHBA Cc1nn(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C)c1Sc1ccc([N+](=O)[O-])cc1 12524141 YEYDQCVKWJFURP-UHFFFAOYSA-N 483.506 3.993 5 50 JHBA O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 100742148 ITHMPMZHFBGZRX-SIKLNZKXSA-N 462.389 3.652 5 50 JHBA COC(=O)c1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)cc1 1205428 PLNYCRNHSYLNKQ-RCCKNPSSSA-N 475.457 3.800 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](NC(=O)Cc1ccccc1)C(Cl)(Cl)Cl 1232497 XWAFGTAZTINTCU-MRXNPFEDSA-N 491.784 3.945 5 50 JHBA O=C1C[C@H](C(=O)N2CCCc3cc(Br)cc(F)c32)CN1c1ccc(F)c([N+](=O)[O-])c1 726368879 RCUKGAMROCCGDZ-LBPRGKRZSA-N 480.265 3.968 5 50 JHBA O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1 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Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C 2113304 TTYMZCFFFIBNBA-UHFFFAOYSA-N 472.374 3.604 5 50 JHBA COC(=O)c1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c1C 2845374 ONBVMUNOYSSHMI-UHFFFAOYSA-N 497.529 3.832 5 50 JHBA O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1cccc([N+](=O)[O-])c1 2861200 OGPWHNXWWSJSKN-UHFFFAOYSA-N 467.931 3.877 5 50 JHBA CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(OC)c2ccccc12)c1cccc([N+](=O)[O-])c1 8856188 VTYUFKYWXODXRE-LJQANCHMSA-N 458.492 3.729 5 50 JHBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1[N+](=O)[O-] 16383825 KVRDVDWFCGPETG-UHFFFAOYSA-N 497.562 3.849 5 50 JHBA COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OC)cc1NC(=O)c1ccccc1 12631067 JZOXOKAJETULGQ-UHFFFAOYSA-N 457.464 3.665 5 50 JHBA O=C(Nc1ccccc1Cl)c1ccc(NCCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c([N+](=O)[O-])c1 101141535 XRPCMUQXDQQNSA-HOTGVXAUSA-N 468.897 3.864 5 50 JHBA CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 208951309 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3.961 5 50 JHBA Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(-n4nc(C)c5ccccc5c4=O)c3)CC2)cc1 9891888 ALOHMONBKDFBNQ-UHFFFAOYSA-N 483.528 3.873 5 50 JHBA COC(=O)C(=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1)C(=O)OC 1205847 FDZZXZBCROFRCA-UHFFFAOYSA-N 480.267 3.674 5 50 JHBA CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccc([N+](=O)[O-])cc1 1213036 FZMVQVFDOISOPR-UHFFFAOYSA-N 495.351 3.983 5 50 JHBA COc1ccc(NC(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@H]2OC(=O)c3ccccc32)c([N+](=O)[O-])c1 100721827 CWRYDEDGPFDHLH-REWPJTCUSA-N 474.425 3.522 5 50 JHBA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 14632628 WIGASSLCYMGNEA-QFIPXVFZSA-N 475.457 3.915 5 50 JHBA in-vitro Cc1ccc([N+](=O)[O-])c(OCCC(=O)N2CCC([C@@H]3C[C@H](NC(=O)OC(C)(C)C)CCO3)CC2)c1 1875309101 RCCUVVVIEIPPSM-CTNGQTDRSA-N 491.585 3.983 5 50 JHBA CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1138843 WOWDYMFWZIXZMR-UHFFFAOYSA-N 496.545 3.567 5 50 JHBA COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2O)c([N+](=O)[O-])cc1OC 22034015 HINJIDSMKHFMDY-LDADJPATSA-N 463.446 3.727 5 50 JHBA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1cccc([N+](=O)[O-])c1 245256523 QLOIBOOOXUQHLZ-RMSGMNIRSA-N 459.502 3.852 5 50 JHBA CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3[C@H](C(=O)c3cccc([N+](=O)[O-])c3)N2c2ccccc21 245256527 QNPDOFCZLATMOX-CIAFKFPVSA-N 459.502 3.852 5 50 JHBA COc1cc(-c2nc(-c3cc4c(cc3[N+](=O)[O-])OCO4)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526879 HCBGQTHTDOYCDG-UHFFFAOYSA-N 479.401 3.729 5 50 JHBA COc1ccc(NC(=O)CCC(=O)OCc2ccc(S(=O)(=O)c3ccccc3)cc2)c([N+](=O)[O-])c1 16320070 LVTUXBCLAQNJLD-UHFFFAOYSA-N 498.513 3.898 5 50 JHBA CCOC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1 658206 MPPYDAZADSDHOL-FPAXGFGJSA-N 468.465 3.648 5 50 JHBA CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 2853623 AYQJLONDHMGNLQ-UHFFFAOYSA-N 496.545 3.569 5 50 JHBA COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1OC 1119239 IRGUVBCKRBTOKO-VWLOTQADSA-N 462.458 3.619 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1119365 PJUOYSJZBXORHV-UHFFFAOYSA-N 465.837 3.980 5 50 JHBA CCOC(=O)C[C@H](NC(=O)c1cc2cc(Br)ccc2oc1=O)c1cccc([N+](=O)[O-])c1 3623201 SVXICWVIPBPHJK-KRWDZBQOSA-N 489.278 3.888 5 50 JHBA O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 230038257 UAADHONVUAJZAA-LNEBKTTKSA-N 454.486 3.898 5 50 JHBA O=C(NN1C(=O)c2ccccc2N[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 998409 CVIKPPXCVILCNH-FQEVSTJZSA-N 466.837 3.888 5 50 JHBA COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 84400879 ZBBHBTPTTSWHBA-DEOSSOPVSA-N 479.533 3.678 5 50 JHBA aggregator,fda N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1 704031 IXYQZWSVTZEBOO-UHFFFAOYSA-N 454.939 3.730 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 2875707 BCURTDUCWRVHRT-UHFFFAOYSA-N 481.836 3.680 5 50 JHBA CCN(CC)CCCNC(=O)c1cc2nc(-c3ccc([N+](=O)[O-])cc3)cc(C(F)(F)F)n2n1 2811549 SQKJUCMITUMTIB-UHFFFAOYSA-N 464.448 3.785 5 50 JHBA O=C(Nc1ccc(I)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8904612 NQCRJUFMVDUBOG-UHFFFAOYSA-N 487.681 3.942 5 50 JHBA COc1cccc(/C=c2\sc3nc4ccccc4n3c2=O)c1OCc1ccc([N+](=O)[O-])cc1 16228232 YZHVSQDNVLCPNW-BKUYFWCQSA-N 459.483 3.953 5 50 JHBA O=C(NN1C(=O)c2ccccc2N[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 998410 CVIKPPXCVILCNH-HXUWFJFHSA-N 466.837 3.888 5 50 JHBA CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 19912774 NUGKFYLVGTUTAT-RQLGBQGVSA-N 491.569 3.830 5 50 JHBA C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c3)C(=O)[C@@H]21 18247368 XAIPPTIVYPTSJP-GQNMWPQZSA-N 482.876 3.990 5 50 JHBA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)cc2)cc1 1056993 AOMUKOHZSFNSIQ-UHFFFAOYSA-N 471.491 3.689 5 50 JHBA CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)cc1[N+](=O)[O-] 2991386 PWKPCYIWPJJYRK-UHFFFAOYSA-N 454.464 3.966 5 50 JHBA aggregator CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4cccc([N+](=O)[O-])c4)c(N)c23)CO1 1746421 SUXVAJHUGBWNND-UHFFFAOYSA-N 468.535 3.706 5 50 JHBA COc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc(OC)c1OC 8926967 DLEITYYBDRSPQA-UHFFFAOYSA-N 469.416 3.602 5 50 JHBA COC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O 16225546 PRPYAVBBENSPGK-VXLYETTFSA-N 451.460 3.807 5 50 JHBA COc1ccc(NC(=S)N[C@@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 4558606 ANTBVTMDMVPRNP-CYBMUJFWSA-N 457.767 3.748 5 50 JHBA COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc([N+](=O)[O-])ccc3C)C2)cc1Cl 2890977 LARHSYAQVDTVBG-AWEZNQCLSA-N 467.931 3.605 5 50 JHBA O=C(Nc1ccc(Br)c2cccnc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1 8659874 DPFPOYAJCNAOKL-UHFFFAOYSA-N 457.284 3.994 5 50 JHBA O=[N+]([O-])c1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c1 3015244 VRNHFAPVRKFEOI-UHFFFAOYSA-N 497.348 3.991 5 50 JHBA O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 8744529 GKPHGRTVNLOZKS-UHFFFAOYSA-N 465.337 3.701 5 50 JHBA O=C(c1ccccc1I)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 15723894 UGTMHOYZUNBGLU-UHFFFAOYSA-N 471.682 3.815 5 50 JHBA CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245256522 QLOIBOOOXUQHLZ-PRMJJDQESA-N 459.502 3.852 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1C 9209704 FPRQDKOOFMQOAW-UHFFFAOYSA-N 470.551 3.928 5 50 JHBA CCc1ccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@@H]43)C2=O)cc1 245327718 PSGOFQVCFAYQCT-SVIAQXTKSA-N 478.505 3.805 5 50 JHBA O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cc(Sc2ccc(Br)cc2)cc([N+](=O)[O-])c1 1829716 YGBMVRVJSUEGNO-UHFFFAOYSA-N 479.272 3.647 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1N1CCOCC1 9071111 BWOZICBKQSLGMC-UHFFFAOYSA-N 481.431 3.685 5 50 JHBA CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC 9291154 NWSVVRLYNISASO-UHFFFAOYSA-N 460.512 3.868 5 50 JHBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1Cc1ccccc1 217422350 QQHOFMDTDRGQOR-YPAWHYETSA-N 474.429 3.550 5 50 JHBA COc1ccc(NC(=S)N[C@H](NC(=O)CC(C)C)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 4558607 ANTBVTMDMVPRNP-ZDUSSCGKSA-N 457.767 3.748 5 50 JHBA O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 8666208 BVPUIYIXOYDTBC-UHFFFAOYSA-N 458.946 3.966 5 50 JHBA CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 9262130 PIBBGJZIOHUPSY-OAHLLOKOSA-N 498.565 3.745 5 50 JHBA COc1ccc(Cl)cc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 22135303 CZLFXLWCGGIFJU-UHFFFAOYSA-N 493.925 3.670 5 50 JHBA O=C(N[C@@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21 38528685 GLJCJFFDYXFRQX-NRFANRHFSA-N 492.444 3.907 5 50 JHBA biogenic,in-vitro O=C(Nc1cccc([N+](=O)[O-])c1)C(=O)[C@H](C(=O)c1ccccc1F)[C@H]1OC(=O)c2ccccc21 100742151 ITHMPMZHFBGZRX-UGKGYDQZSA-N 462.389 3.652 5 50 JHBA Cc1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 4006100 ZJDGSIGUIKSHES-NRFANRHFSA-N 474.429 3.657 5 50 JHBA COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N([C@H]1CC(=O)N(c3ccccc3)C1=O)CC2 244866411 VVQKMDNNVQKJRW-BKMJKUGQSA-N 487.512 3.892 5 50 JHBA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1C 16312549 APKTZBRTOMJCSE-UHFFFAOYSA-N 461.521 3.813 5 50 JHBA COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N([C@@H]1CC(=O)N(c3ccccc3)C1=O)CC2 92116501 QZKGMJLMDRRRJK-GJZUVCINSA-N 487.512 3.892 5 50 JHBA CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CC[C@H](C)C2 845120 XZSVKRFDNWAHON-VIFPVBQESA-N 485.360 3.864 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(Cl)c1 9601709 LZNJLDJKHLTTQR-UHFFFAOYSA-N 460.737 3.522 5 50 JHBA Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)cs1 20427708 MGJSLLPDNVZUFT-UHFFFAOYSA-N 454.331 3.945 5 50 JHBA Cc1nn(Cc2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)cc2)c(C)c1[N+](=O)[O-] 2800562 UMPOKTSLEXGMNG-UHFFFAOYSA-N 465.477 3.900 5 50 JHBA O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NC[C@@H]1CCCO1 16183904 UXQYODFUEZZOCH-INIZCTEOSA-N 472.548 3.844 5 50 JHBA CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)cc1 1232583 NIDRNMFMUSRRSQ-QFIPXVFZSA-N 487.468 3.618 5 50 JHBA O=C(Nc1ccc(Br)cn1)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 13959959 GUIAMDPAEVDWGA-UHFFFAOYSA-N 452.652 3.891 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 1114297 RAGLMOYHNXNJHK-UHFFFAOYSA-N 457.483 3.872 5 50 JHBA COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 14185961 OIZVWXIOGGJIRJ-UHFFFAOYSA-N 483.546 3.732 5 50 JHBA Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)Nc1cccc(C(=O)O)c1 2860268 GMRUIAMPSLWXPN-UHFFFAOYSA-N 455.448 3.655 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 708052 VZWUIWMKUCTVNT-PGAZUGQPSA-N 468.465 3.743 5 50 JHBA COc1ccc(Cl)cc1N(CC(=O)NCC(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 8426576 HHKJYRCCFGWXMT-UHFFFAOYSA-N 469.947 3.533 5 50 JHBA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 245255625 JIOXPDIBCVUSDH-LDVJMBRRSA-N 459.502 3.853 5 50 JHBA O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F 8682399 SAJUMWGDQUCTNA-UHFFFAOYSA-N 491.523 3.743 5 50 JHBA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C(N)=O)C1 12381402 YHGAADFJIIOQRI-OAHLLOKOSA-N 486.594 3.995 5 50 JHBA O=C(c1ccccc1Cl)N(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 101264683 HTLAWOASGXBEAY-SLUIBLPYSA-N 453.882 3.837 5 50 JHBA O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)Nc1ccc(I)cc1 18222551 AHROEWZYGLXSPV-UHFFFAOYSA-N 454.249 3.807 5 50 JHBA COc1ccc([C@@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc1O 253471609 VUXWKGRHDGSHJO-CQSZACIVSA-N 458.398 3.576 5 50 JHBA O=C(Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 653441 ZZOZFLOKZNXAGS-UHFFFAOYSA-N 474.374 3.893 5 50 JHBA COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3C2=O)cc1 1171052 OKJQDFINPJOJPD-UHFFFAOYSA-N 474.425 3.752 5 50 JHBA Cc1c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cccc1[N+](=O)[O-] 1183547 PYRVGWXLYMMLBF-UHFFFAOYSA-N 450.455 3.903 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1[N+](=O)[O-] 2858031 SFVLQPUNYNSDDT-UHFFFAOYSA-N 485.303 3.952 5 50 JHBA O=c1/c(=C/c2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)sc2nc3ccccc3n12 9354962 QCDYDYHLKUAIDO-JCMHNJIXSA-N 459.483 3.823 5 50 JHBA COc1ccc(NC(=O)c2ccc(NCCCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)c([N+](=O)[O-])c2)cc1 96319675 MHWRMYVEVVTYCU-WOJBJXKFSA-N 480.521 3.833 5 50 JHBA COc1cccc(NC(=O)CN2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)c1 20274414 CLPLMLBLXAMIQI-UHFFFAOYSA-N 488.953 3.868 5 50 JHBA CC1=C[C@@H]2[C@@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]3[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N2c2ccccc21 245255250 GJFQMAPHCKNEHN-CIAFKFPVSA-N 459.502 3.852 5 50 JHBA O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cccc([N+](=O)[O-])c1 9235829 ODCUPPKYNFDCDB-UHFFFAOYSA-N 450.274 3.579 5 50 JHBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCNS(=O)(=O)c1ccc(Br)cc1 9721086 XCZJDSYBNVLCNJ-UHFFFAOYSA-N 468.251 3.767 5 50 JHBA O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 16183064 CTZOCFOVNGNUFY-KRWDZBQOSA-N 472.217 3.787 5 50 JHBA COc1ccc(NC(=O)CSc2nnc3n4ncnc4c4c5c(sc4n23)COC(C)(C)C5)cc1 2867325 VEEROTQAVDPGLM-UHFFFAOYSA-N 495.590 3.577 5 50 JHBA Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccnc3)c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])cc1 12461814 SMCVZTQPEVKVOH-CXUHLZMHSA-N 452.448 3.956 5 50 JHBA CCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1[N+](=O)[O-] 2984214 FVFCLBLITMMMER-UHFFFAOYSA-N 462.491 3.854 5 50 JHBA O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 239174076 PFJPBDXUNAEFCN-ABWPQWAPSA-N 536.924 3.820 5 50 JHBA COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc([N+](=O)[O-])c2)cc1 13761494 ZLGDGRLTDMLDDP-VWLOTQADSA-N 461.426 3.731 5 50 JHBA O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 16384212 OJKCPXGJUGXFPJ-UHFFFAOYSA-N 467.912 3.850 5 50 JHBA O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1)N1CCN(Cc2ccccc2Br)CC1 20028675 ZDIXAKYRAGGCNI-UHFFFAOYSA-N 484.354 3.560 5 50 JHBA O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1cccc([N+](=O)[O-])c1 1184451 YUCSIRVTQKNSRF-UHFFFAOYSA-N 482.514 3.575 5 50 JHBA Cc1ccc(CNC(=O)c2cccc(C(=O)NCc3ccc(C)c([N+](=O)[O-])c3)c2)cc1[N+](=O)[O-] 8781272 QUNBHWMOBNDHQN-UHFFFAOYSA-N 462.462 3.980 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 708050 VZWUIWMKUCTVNT-ZOVQAKDCSA-N 468.465 3.743 5 50 JHBA O=c1nc2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2c2sc3c(c12)CCCC3 12375691 NBHVSTLRGKEDEP-WQRHYEAKSA-N 477.523 3.926 5 50 JHBA Cc1cc(S(=O)(=O)NC2CCCCC2)c(NCc2ccc([S@@](C)=O)cc2)cc1[N+](=O)[O-] 2325823382 QOKAEIPDNNSWED-SSEXGKCCSA-N 465.597 3.864 5 50 JHBA COc1ccc(/C=C/C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCCCC1 8632154 LZSFOCQAAQJCDP-XYOKQWHBSA-N 460.508 3.535 5 50 JHBA CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)cc([N+](=O)[O-])c1O 16382756 PANWWAGZVHBYBC-QGZVFWFLSA-N 462.915 3.784 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccc(F)cc1)N1N=Cc3ccccc3[C@@H]21 248085812 FIJHVXBCEJWKML-UARRHKHWSA-N 498.470 3.804 5 50 JHBA O=C(COc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 9554234 CJDYPMNXRYLCQM-UHFFFAOYSA-N 454.708 3.738 5 50 JHBA COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3ON2c2ccccc2C)cc1 238900865 KLZMKBDOVNSZSV-ZLNRFVROSA-N 459.458 3.963 5 50 JHBA CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1 658205 MPPYDAZADSDHOL-KWMZMRFFSA-N 468.465 3.648 5 50 JHBA O=C(Nc1ccc(Cl)cc1)[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 3121892 NBZPGDLIZPQLOW-HXUWFJFHSA-N 458.879 3.912 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 1148591 AJXCLLCKSBLHFQ-UHFFFAOYSA-N 481.836 3.680 5 50 JHBA COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 143602951 IIKLQEGSDUZIGC-RBZQAINGSA-N 489.484 3.972 5 50 JHBA CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1 1803591 YQKBWGCZILRIOQ-UHFFFAOYSA-N 484.559 3.542 5 50 JHBA CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1F 9190130 IPHSVMYUXJMWCQ-AWEZNQCLSA-N 486.529 3.876 5 50 JHBA CCOC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl 4583659 VKRMTEOLIPNQNM-VIFPVBQESA-N 450.131 3.977 5 50 JHBA Cc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4ccco4)c3)CC2)cc1 8817093 ZJPSJJDXXDIJSJ-UHFFFAOYSA-N 456.524 3.619 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 708049 VZWUIWMKUCTVNT-ZCOIRKDISA-N 468.465 3.743 5 50 JHBA O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1I 2979189 MHKCMIUPWCGABC-UHFFFAOYSA-N 461.668 3.980 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 9933523 RNCGOVNUHRFTPE-UHFFFAOYSA-N 452.433 3.773 5 50 JHBA O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(CCOc2nonc2-c2ccccc2)CC1 54959730 RCPYVDUQMFJEDZ-UHFFFAOYSA-N 463.416 3.865 5 50 JHBA O=C(O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1 8927143 IGVPWYNMSHIQPV-UHFFFAOYSA-N 475.866 4.000 5 50 JHBA O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCSCc1ccccc1 2834535 BYOPTLXJALGRAR-UHFFFAOYSA-N 485.587 3.840 5 50 JHBA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 7017958 YSQAWFABBRAZKS-JXAWBTAJSA-N 450.428 3.707 5 50 JHBA COC(=O)C[C@H](c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1c(O)n(CCc2cnc[nH]2)c(C)cc1=O 888089671 VXYQNSYSPLNILY-LJQANCHMSA-N 492.488 3.691 5 50 JHBA O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 2830420 YJWVQFWXQFBZCL-UHFFFAOYSA-N 458.323 3.941 5 50 JHBA COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1 1071875 UIQRRIYAMQQDLK-UHFFFAOYSA-N 455.492 3.746 5 50 JHBA COc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3O)[nH]c2-c2oc(C)cc(=O)c2O)ccc1O 1857526864 CVXZSQXQPMHBPS-UHFFFAOYSA-N 451.391 3.706 5 50 JHBA O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 13857936 FVQDLLPHDLECLK-CALCHBBNSA-N 468.849 3.744 5 50 JHBA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1CCCN1CCOCC1 20363526 PBQNJFSRQKRBKT-OAQYLSRUSA-N 483.908 3.622 5 50 JHBA CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2830857 UIWDKVXMHKGNAM-UHFFFAOYSA-N 469.585 3.987 5 50 JHBA CCOC(=O)c1ccc(NC(=O)c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1135984 VPKWOPVAOYCEQD-UHFFFAOYSA-N 454.460 3.857 5 50 JHBA O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1 1569719 YCMNFTXISHKEBZ-UHFFFAOYSA-N 470.250 3.724 5 50 JHBA in-vitro O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1cccc(Br)c1 9554009 XPZWFNCOUAUEMW-UHFFFAOYSA-N 483.775 3.848 5 50 JHBA Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(Cl)c3)cc2)n1 2754736 AISOLSWSRVJPNE-UHFFFAOYSA-N 461.887 3.708 5 50 JHBA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C 2785819 VSWXGQXWSREBHE-UHFFFAOYSA-N 450.421 3.927 5 50 JHBA CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br 8984393 UTYKAVCKGILKFR-UHFFFAOYSA-N 493.383 3.593 5 50 JHBA COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 2872189 XYPGGWMAYNNDCG-UHFFFAOYSA-N 471.491 3.800 5 50 JHBA CCOC(=O)C[C@@H](NC(=O)c1cc2cc(Br)ccc2oc1=O)c1cccc([N+](=O)[O-])c1 3623203 SVXICWVIPBPHJK-QGZVFWFLSA-N 489.278 3.888 5 50 JHBA O=[N+]([O-])c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 49775610 UVCIVGWTJICGFA-UHFFFAOYSA-N 490.388 3.540 5 50 JHBA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245255626 JIOXPDIBCVUSDH-MLCQCVOFSA-N 459.502 3.853 5 50 JHBA Cn1c[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cccc([N+](=O)[O-])c2)c2ccccc21 334157870 QQSXHCLJKPYSEB-UHFFFAOYSA-O 461.483 3.938 5 50 JHBA CCOC(=O)[C@]1(C)C(Br)=C(Nc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1 2958550 GKDOCIPXCWMFGN-FQEVSTJZSA-N 460.284 3.982 5 50 JHBA C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCC[C@H]3c3nnc4n3CCCCC4)c([N+](=O)[O-])c2)C1 252444035 UDYIZVQZMPMKNB-XLIONFOSSA-N 488.614 3.675 5 50 JHBA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)[C@H]2C1 239403338 RUERPHPBPQRPKR-XMCHAPAWSA-N 450.447 3.560 5 50 JHBA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1 2761425 WKOVARONPLYCNC-UHFFFAOYSA-N 481.490 3.794 5 50 JHBA Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 9305060 ZNGXOZANKSQLQN-FQEVSTJZSA-N 482.566 3.890 5 50 JHBA O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 1064696 SJKTXCSMYIYWAD-UHFFFAOYSA-N 466.519 3.636 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)c2ccc(F)cc2)cc1 2881504 UYFVYSGPKNRPRD-UHFFFAOYSA-N 473.482 3.885 5 50 JHBA COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 9296067 RVJJQYLGNDCLQD-SXGWCWSVSA-N 492.351 3.975 5 50 JHBA O=C(O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl 8672742 LHCKTMKYCCLGFF-HNNXBMFYSA-N 491.740 3.706 5 50 JHBA COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 137914490 VBVWROWRQDQKRV-YTFSRNRJSA-N 475.457 3.663 5 50 JHBA CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc([N+](=O)[O-])cc1 245247529 UXGJVFWQBGZVEQ-HOKHCIIBSA-N 468.506 3.942 5 50 JHBA COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccc([N+](=O)[O-])cc1 19940242 HTQOWHRTTYNVEV-UHFFFAOYSA-N 465.466 3.837 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)c3ccco3)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O 199122631 VFMPYJZDCPVAIX-QGQQZZQASA-N 469.453 3.769 5 50 JHBA Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])cc2)nc(C)n1 2084747 WKCQJAFQXGTFKR-UHFFFAOYSA-N 461.887 3.708 5 50 JHBA O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1 2767519 BOUILESHZWEACK-UHFFFAOYSA-N 495.473 3.610 5 50 JHBA Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2cccc([N+](=O)[O-])c2)cc1 143607652 KFACZZMHGZERSN-BHDDXSALSA-N 474.429 3.863 5 50 JHBA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 971816 RBVNAHSIQFBBKQ-NRFANRHFSA-N 472.453 3.537 5 50 JHBA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc([N+](=O)[O-])cc1 866333 JKWZOKMJWQEUHH-UHFFFAOYSA-N 451.298 3.584 5 50 JHBA COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(C)=O)(c5ccccc54)[C@@H]3C2=O)c([N+](=O)[O-])c1 9096100 VJSHJZIGCFPFTN-ZOVQAKDCSA-N 468.465 3.743 5 50 JHBA O=[N+]([O-])c1cccc(Cl)c1N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 9271772 YWQQDIXNSBJPEO-UHFFFAOYSA-N 460.737 3.522 5 50 JHBA CCOc1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)cc1 239433344 XNXJKHGEFJCZGR-LZLYRXPVSA-N 483.527 3.539 5 50 JHBA O=C(c1ccco1)N1CCN(c2cc(N3CCc4ccccc4C3)c(F)cc2[N+](=O)[O-])CC1 16399746 VDKWZODEPBFYAL-UHFFFAOYSA-N 450.470 3.852 5 50 JHBA O=C(Nc1ccc([N+](=O)[O-])cc1Cl)C(=O)[C@H](C(=O)c1ccccc1O)[C@H]1OC(=O)c2ccccc21 100742318 XMMLKCLZJTUYAI-UGKGYDQZSA-N 494.843 3.872 5 50 JHBA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1ccc([N+](=O)[O-])cc1 245254863 CSZJPPHABIOBLY-TVMWTZSWSA-N 459.502 3.852 5 50 JHBA C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)C[C@@H](C)O1 16192431 ONHZVTNJNVAPGD-HDICACEKSA-N 459.568 3.777 5 50 JHBA COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8441649 MAIUAJYLOHEIAT-UHFFFAOYSA-N 495.557 3.692 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1NCc1cccnc1 8645428 ADWIXVISDNFSCL-UHFFFAOYSA-N 487.969 3.766 5 50 JHBA aggregator O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 217393095 ABYRMNMCPPHIFQ-NJDAHSKKSA-N 460.402 3.554 5 50 JHBA CCOC(=O)c1c(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)sc2c1CCC2 1067734 SXMGRNQVASWPMY-SECBINFHSA-N 471.333 3.789 5 50 JHBA CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NC(SCc3ccccc3Cl)=NC2=N1 4176683 SQBGWNFQDYLWRZ-QGZVFWFLSA-N 456.915 3.528 5 50 JHBA Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCc4ccccc4)c3nc12 100662545 RGISMPXRXHCVTE-UHFFFAOYSA-N 477.568 3.652 5 50 JHBA O=C(CSc1nnc(NC(=O)c2ccccc2F)s1)Nc1ccc(F)c([N+](=O)[O-])c1 2999738 XFSXBKZOVBSRGQ-UHFFFAOYSA-N 451.436 3.708 5 50 JHBA O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1 9424037 HPCPEXVRLYDBQZ-UHFFFAOYSA-N 458.518 3.582 5 50 JHBA CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O 12411360 KYPHIVXJAXXJJL-SXGWCWSVSA-N 461.427 3.513 5 50 JHBA O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 18245045 HLGBHWNQNAKGIA-OALUTQOASA-N 469.881 3.664 5 50 JHBA COc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2CCCN21 230081771 MMQCHVJDLRHDRN-AALWMKDKSA-N 484.512 3.907 5 50 JHBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 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C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@H]2C1 239203514 SNQNQZOEFKLICC-XMCHAPAWSA-N 450.447 3.560 5 50 JHBA Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(C)c1 3612261 SDQIJTRARQQKMC-UHFFFAOYSA-N 461.521 3.813 5 50 JHBA CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1 8687567 GZUMEDJKIVUXAI-UHFFFAOYSA-N 482.484 3.849 5 50 JHBA O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@H]3CCCO3)c2)CC1 9363549 YERCFHPVPYWICM-LJQANCHMSA-N 489.370 3.911 5 50 JHBA O=C(Nc1ccc(Cl)cc1)c1ccc(NCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1 101917716 OJWIUZNOWJJSHI-BMHXQBNDSA-N 480.908 3.720 5 50 JHBA Cc1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1NCCN1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 101917951 MTGMDFQCMOVQCD-KFKAGJAMSA-N 464.522 3.989 5 50 JHBA CC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 841961 KTJCRXQCGDAXAS-UHFFFAOYSA-N 453.476 3.631 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1N1CCCCC1 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COc1ccc(Br)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 15723415 RTNXMIYCWFDLFE-UHFFFAOYSA-N 454.708 3.982 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 2836373 SWHMASPSYWTZTI-HXUWFJFHSA-N 482.566 3.890 5 50 JHBA COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CN2CCc3ccccc3C2)c1 16285992 ZKOUEOMUANHPQC-UHFFFAOYSA-N 460.490 3.853 5 50 JHBA O=c1c2ccc3c(=O)n(CCc4ccccc4)c(=O)c4ccc(c(=O)n1CCc1ccccc1)c2c34 8870393 WFWWEHBCXXWVFF-UHFFFAOYSA-N 474.516 3.551 5 50 JHBA COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 15799238 GSLPLFUHDJTFFC-UHFFFAOYSA-N 499.501 3.581 5 50 JHBA O=c1c2c(-c3ccc(Cl)cc3)csc2nc2c3ccccc3c(N3CCN(CCO)CC3)nn12 19800566 WMPUYXNQNCPCMA-UHFFFAOYSA-N 492.004 3.892 5 50 JHBA CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3cnn2c1C(=O)c1cccc([N+](=O)[O-])c1 4543072 ONAJDTIVUWNABH-UHFFFAOYSA-N 461.430 3.980 5 50 JHBA COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3F)s2)c([N+](=O)[O-])c1 16192449 BXKXCWLKITVNPM-UHFFFAOYSA-N 463.472 3.577 5 50 JHBA COC(=O)C1=CN(c2ccc(C)c(Cl)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 16286139 BTULCFGKZMSDPJ-UHFFFAOYSA-N 488.880 3.988 5 50 JHBA O=C1[C@@H]2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1 217436543 BNEXLFTYXKUVTR-QHAWAJNXSA-N 478.392 3.693 5 50 JHBA Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 2082144 DPFSXMMMRTXWPM-JTQLQIEISA-N 453.952 3.703 5 50 JHBA Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1 1150494 KGXCZYIHLWZIOC-UHFFFAOYSA-N 453.520 3.775 5 50 JHBA CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1OC(=O)c1ccccc1[N+](=O)[O-] 1154962 XDQGGJNRFHOTSX-UHFFFAOYSA-N 450.900 3.874 5 50 JHBA CC[C@@H](C)n1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3cccc(C)c3nc21 100642497 XAHORZQUVJTGCU-CQSZACIVSA-N 456.955 3.894 5 50 JHBA CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 870069 VQNZVAGZLFBPNG-UHFFFAOYSA-N 453.476 3.631 5 50 JHBA Cc1cc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c(C)cc1I 2881162 WJKKXHBWHSJIIB-UHFFFAOYSA-N 455.277 3.943 5 50 JHBA O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21)c1ccc([N+](=O)[O-])cc1 13425143 RQNDPNSXIWCPSZ-IUHILOBXSA-N 489.521 3.997 5 50 JHBA CCOC(=O)[C@@]1(C)C(Br)=C(Nc2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1 2958549 GKDOCIPXCWMFGN-HXUWFJFHSA-N 460.284 3.982 5 50 JHBA Cc1c(C(c2ccc([N+](=O)[O-])o2)c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 15016354 GTHOWZUBLBQDSQ-UHFFFAOYSA-N 499.527 3.964 5 50 JHBA O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccccc1[N+](=O)[O-] 1145860 VRTAXGUVVQTCSR-UHFFFAOYSA-N 451.298 3.584 5 50 JHBA COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4[N+](=O)[O-])cc3n2)cc1 2985262 RIRZNWMQVZUBNP-UHFFFAOYSA-N 462.491 3.773 5 50 JHBA CCOC(=O)[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NS(=O)(=O)c1ccc2c(c1)-c1ccccc1C2 16672064 JCQOKUZERZCKFO-QFIPXVFZSA-N 496.541 3.627 5 50 JHBA Cc1ccccc1OCCNc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N+](=O)[O-] 9044799 VGHKKLFUOKCVCQ-UHFFFAOYSA-N 496.589 3.905 5 50 JHBA CS(=O)(=O)c1ccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1 16156553 XVSRYWHVYGHDMW-UHFFFAOYSA-N 451.810 3.721 5 50 JHBA Nc1c([N+](=O)[O-])cc(C(=C(Cl)Cl)c2cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 104202947 WLPJDRZKSCZQNM-UHFFFAOYSA-N 459.158 3.678 5 50 JHBA Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccco1)N1C=Cc3ccccc3[C@@H]21 248122729 SPBFLCXHVLOVJG-GSPCLOLRSA-N 469.453 3.895 5 50 JHBA COc1ccc([C@H]2SCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1Br 1030887 RXQHDULRTURWFM-MRXNPFEDSA-N 459.343 3.802 5 50 JHBA CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc([N+](=O)[O-])c2)ccc1Br 1230511 ARMYTVOBPOGRCN-UHFFFAOYSA-N 456.318 3.640 5 50 JHBA CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)cc2[N+](=O)[O-])CC1 9891902 CMYALWGYJOCPLR-UHFFFAOYSA-N 468.598 3.844 5 50 JHBA COc1ccc(-c2csc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)n2)cc1OC 9284120 ZOBVFULUUUTSCW-UHFFFAOYSA-N 470.507 3.824 5 50 JHBA CCOc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-] 1166685 ITAUAPAAJBNYAT-UHFFFAOYSA-N 495.351 3.983 5 50 JHBA COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2C)S(=O)(=O)c2ccc(F)cc2)cc1 2852468 YUECJZBJFWVNRF-UHFFFAOYSA-N 473.482 3.885 5 50 JHBA CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1[N+](=O)[O-] 1173092 RJKVMNMRFUGXOC-UHFFFAOYSA-N 464.931 3.610 5 50 JHBA CCOc1cccc(-c2cn(CC3CCN(C(=O)CCOc4ccccc4[N+](=O)[O-])CC3)nn2)c1 1875338297 SFWAQAPPKCVGTE-UHFFFAOYSA-N 479.537 3.960 5 50 JHBA CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1 12379425 UIERPBTYVCPSRP-UHFFFAOYSA-N 451.527 3.506 5 50 JHBA O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1ccc(F)c([N+](=O)[O-])c1 1885974 YYCWLVZGHHMXSF-UHFFFAOYSA-N 461.500 3.888 5 50 JHBA Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9260508 WMWYPTMHTKFPNS-UHFFFAOYSA-N 495.348 3.691 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2cc(N3CCOCC3)c([N+](=O)[O-])cc2C)cc1Cl 9601755 YHYSZAUSWUSJGA-UHFFFAOYSA-N 464.931 3.529 5 50 JHBA COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1131573 ZQPPDQYDJSAZIL-UHFFFAOYSA-N 455.492 3.989 5 50 JHBA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 1142843 BZGFBRALFLCJIY-UHFFFAOYSA-N 455.492 3.828 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1[N+](=O)[O-] 2215506 AZPHPZLXNOMKNP-UHFFFAOYSA-N 462.491 3.773 5 50 JHBA CCCCN1C(=O)[C@@H]2[C@@H](C(=O)c3cccc([N+](=O)[O-])c3)N3c4ccccc4C(C)=C[C@H]3[C@@H]2C1=O 245257450 ZVLKSWDBHGRLPT-MLCQCVOFSA-N 459.502 3.853 5 50 JHBA O=C(COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1 100641351 HRIZMLSRXBNFRM-MFRYECHYSA-N 480.860 3.599 5 50 JHBA CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 9554169 YYLLXZCLRNABCR-UHFFFAOYSA-N 468.554 3.573 5 50 JHBA COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 100986423 SRLWRDKIYIFCTI-LRHIVBHXSA-N 459.458 3.567 5 50 JHBA CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)n1c(cc3ccccc31)c(=O)n2C 2325895034 QAPVSRZCKJWTAY-UHFFFAOYSA-N 484.560 3.838 5 50 JHBA O=C(N/C(C(=O)N1CCOCC1)=C1/c2ccccc2-c2ccc([N+](=O)[O-])cc21)c1ccccc1 22130532 SCORGHNOVCHJDB-VHXPQNKSSA-N 455.470 3.623 5 50 JHBA O=C(c1cccnc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 227092424 SDLRNEKMDVIMAG-DUOVIKOCSA-N 454.486 3.898 5 50 JHBA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)c3)C(=O)[C@H]2C1 239203513 SNQNQZOEFKLICC-UAOJZALGSA-N 450.447 3.560 5 50 JHBA Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCc3ccccc3)c2=N)cc1 100674726 CHYFMENVWSECPP-UHFFFAOYSA-N 484.581 3.821 5 50 JHBA CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)cc1 2877605 HBEWHCCFEPRONT-UHFFFAOYSA-N 473.482 3.967 5 50 JHBA O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1 8385727 KZWJINVLIIQCDE-UHFFFAOYSA-N 459.344 3.920 5 50 JHBA O=C1NC(=S)N(c2ccccc2Cl)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 229891338 SGHRLOKZQMRVFJ-CVDCTZTESA-N 484.965 3.988 5 50 JHBA O=C(c1ccncc1)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 227250586 UAADHONVUAJZAA-DUOVIKOCSA-N 454.486 3.898 5 50 JHBA O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc(Br)cc1 1892007 BIGDRYRJCYNXGQ-UHFFFAOYSA-N 468.310 3.899 5 50 JHBA O=C(N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3103691 CRNVTZIBGTWROV-CQSZACIVSA-N 492.728 3.916 5 50 JHBA CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)c1cccc([N+](=O)[O-])c1 245256525 QLOIBOOOXUQHLZ-TVMWTZSWSA-N 459.502 3.852 5 50 JHBA Cc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1C 1176374 PSIPSRHIAMICGQ-QFIPXVFZSA-N 486.480 3.845 5 50 JHBA COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(OC)cc1NC(=O)c1ccccc1 1138054 IFEPUZDEZBYDBZ-UHFFFAOYSA-N 457.464 3.665 5 50 JHBA O=[N+]([O-])c1nn(Cc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1Cl 2802502 OYVCVEADJKQCOG-UHFFFAOYSA-N 471.868 3.937 5 50 JHBA Cc1cccc(N2C(=O)N=C(O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@@H]43)C2=O)c1C 245329184 YCCGVXCMFMUAAV-MQXCIVDOSA-N 478.505 3.860 5 50 JHBA COc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(Br)c1OCc1cccc(F)c1 9234656 BOTVTVFBXYKSLN-AATRIKPKSA-N 492.257 3.631 5 50 JHBA CC(=O)Nc1nonc1N1C(=N)S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O 3868494 BHJAIPMGIWMDLW-HIRNQZIFSA-N 474.842 3.905 5 50 JHBA O=C(N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 1232146 KOHDMVHMXCAIMP-CQSZACIVSA-N 463.730 3.713 5 50 JHBA Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1[N+](=O)[O-] 101671983 FNMMZFKPVMAQFW-VHKYSDTDSA-N 464.474 3.869 5 50 JHBA COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 8396688 DHUHDTBJMGOJGZ-UHFFFAOYSA-N 461.540 3.556 5 50 JHBA O=C(c1ccccc1Cl)N(Cc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 101264681 HTLAWOASGXBEAY-HZVDNRATSA-N 453.882 3.837 5 50 JHBA CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccc([N+](=O)[O-])cc2)C1(C)C 245238299 IXRADQRZNYVFFZ-NYUBLWNDSA-N 498.586 3.510 5 50 JHBA CC(C)c1ccccc1NC(=O)COc1ccc(/C=C\c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1 12383089 KQVUJQWXIDLROQ-XFXZXTDPSA-N 450.451 3.695 5 50 JHBA C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCC(c3ccccc3)CC2)C[C@@H](C)O1 16192428 ONHZVTNJNVAPGD-QZTJIDSGSA-N 459.568 3.777 5 50 JHBA O=C1[C@H]2[C@@H]3C=C[C@](c4ccccc4)([C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31 239275163 BGGUXZNYTZCNFD-VLAVAOSJSA-N 564.510 3.552 5 50 JHBA O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 3103690 CRNVTZIBGTWROV-AWEZNQCLSA-N 492.728 3.916 5 50 JHBA COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C)cc1[N+](=O)[O-] 1143924 DPHKWFHDAGTHAP-UHFFFAOYSA-N 471.276 3.643 5 50 JHBA COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2C1=O 1173659 KDLXIAKLHUEFPL-UHFFFAOYSA-N 474.425 3.752 5 50 JHBA O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)c([N+](=O)[O-])c1 239203508 SMYFSOGJBHJGKP-BMHXQBNDSA-N 482.876 3.823 5 50 JHBA COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)Cc2ccccc2)cc1 2860437 XAGFUDXQPOQQJH-UHFFFAOYSA-N 469.519 3.741 5 50 JHBA CCOc1ccc(-c2c(=O)n(OCc3ccc([N+](=O)[O-])cc3)c3ccccc3[n+]2[O-])c(OCC)c1 2864180 KBJSXIJEXJNIJN-UHFFFAOYSA-N 477.473 3.636 5 50 JHBA Cc1cc(OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1Cl 1891976 LIMUHZDKIYZEOM-UHFFFAOYSA-N 467.912 3.863 5 50 JHBA O=C(Nc1ccc(I)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 1134211 PVUFETDUMRPHIB-UHFFFAOYSA-N 479.274 3.690 5 50 JHBA O=C(c1cccc(Br)c1)N1CCN(c2ccc([N+](=O)[O-])c(NC[C@@H]3CCCO3)c2)CC1 9363548 YERCFHPVPYWICM-IBGZPJMESA-N 489.370 3.911 5 50 JHBA CCOc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc([N+](=O)[O-])c5)o4)c(=O)n3n2)cc1 1166713 XRWXSKHXWMWNMM-MOSHPQCFSA-N 460.471 3.933 5 50 JHBA CCn1c(CCn2nc([N+](=O)[O-])cc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 20214636 ICXJTWOBUHTJDO-UHFFFAOYSA-N 484.369 3.991 5 50 JHBA Cc1nn(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@@H](C)C5)o2)c(C)c1[N+](=O)[O-] 2780157 KIULQTOBNMRUMR-LLVKDONJSA-N 496.549 3.638 5 50 JHBA COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 12379290 AGTYQKWVABETOH-AYIBLLACSA-N 468.465 3.743 5 50 JHBA NS(=O)(=O)c1ccc(Nc2c(C(=O)Nc3ccc(Cl)cc3)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 8809823 RWUBWYRSXXAWKI-UHFFFAOYSA-N 491.869 3.800 5 50 JHBA CCc1cc(I)ccc1NC(=S)NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 9355138 OXLLHCZAMCHRPT-UHFFFAOYSA-N 485.303 3.897 5 50 JHBA O=C(c1cccc(I)c1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 13946361 VFTZZUIWNVDKKM-UHFFFAOYSA-N 471.682 3.815 5 50 JHBA Cc1ccc(C(C)C)c(OCC(=O)N2CCN(Cc3nc4cc([N+](=O)[O-])ccc4n3C)CC2)c1 20481926 UEJZPBCOGKLKNK-UHFFFAOYSA-N 465.554 3.637 5 50 JHBA COc1cc(C(=S)N2CCOCC2)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-] 1167799 JEKDFSWAJDOJQV-UHFFFAOYSA-N 481.324 3.593 5 50 JHBA O=C(N[C@H](NC(=S)Nc1cccc(O)c1)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] 1232100 TVGKDAYIRRZBFF-CQSZACIVSA-N 463.730 3.713 5 50 JHBA O=C(N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 8672739 JHVRYJCGKDVGAG-OAHLLOKOSA-N 491.740 3.706 5 50 JHBA O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19853600 YYXPXZJZTCAHBJ-UHFFFAOYSA-N 453.520 3.894 5 50 JHBA COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)o1 16676187 TZVGWMOFLVBFOY-IUXPMGMMSA-N 499.302 3.791 5 50 JHBA O=C(O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@H]21)c1ccc([N+](=O)[O-])cc1 245380109 RQNDPNSXIWCPSZ-ANZUNKEZSA-N 489.521 3.997 5 50 JHBA COc1cc([C@H](CC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 253470793 DWZKGNWCVWMHBI-AWEZNQCLSA-N 486.408 3.599 5 50 JHBA Cc1ccc(C(=O)c2cccc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C 1130054 RWSPSAXIOTUNFB-UHFFFAOYSA-N 457.442 3.677 5 50 JHBA COC1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(=NC4CC4)[nH]3)cc2C(F)(F)F)CC1 2325710175 DPTYXZIJQABKMK-UHFFFAOYSA-N 452.437 3.759 5 50 JHBA COc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)c1 2844520 ROXKLPBKTQYBMU-UHFFFAOYSA-N 455.492 3.746 5 50 JHBA COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1OC 1119240 IRGUVBCKRBTOKO-RUZDIDTESA-N 462.458 3.619 5 50 JHBA CCOc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OCC 2316090 GHEHOLQTVMMMJT-UHFFFAOYSA-N 477.520 3.934 5 50 JHBA O=C(O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)c1 2860330 SLKHPDIIBHYULP-UHFFFAOYSA-N 475.866 4.000 5 50 JHBA O=C(N[C@@H](Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2392279 UQHMVDPPLJEJHZ-IBGZPJMESA-N 493.428 3.743 5 50 JHBA in-vitro CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 14186303 OEEJMAFGZLMMAD-UHFFFAOYSA-N 491.547 3.904 5 50 JHBA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 1117329 DSRQDIVPZSGXLA-UHFFFAOYSA-N 465.528 3.675 5 50 JHBA O=C(COc1ccccc1Cl)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 1891949 CKCHVEAAWAJIFM-UHFFFAOYSA-N 453.885 3.555 5 50 JHBA 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CC(=O)c1cccc(NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)N2C(=O)c3ccccc3C2=O)c1 752138 UWIKIONFNHIDHR-QFIPXVFZSA-N 457.442 3.643 5 50 JHBA CCOC(=O)c1c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)sc2c1CC[C@@H](C)C2 845121 XZSVKRFDNWAHON-SECBINFHSA-N 485.360 3.864 5 50 JHBA O=C1[C@@H]2C3C=CC(c4ccccc4)([C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]31 239275161 BGGUXZNYTZCNFD-PQUSFJFASA-N 564.510 3.552 5 50 JHBA Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)CC1 247999470 CTAYBXUOYBRFFR-YSIASYRMSA-N 463.600 3.779 5 50 JHBA O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1NCCOc1ccccc1 8863772 ULFHLLWINPQIKN-UHFFFAOYSA-N 482.562 3.597 5 50 JHBA CCOC(=O)c1c(NC(=O)CCCn2nc([N+](=O)[O-])c(Cl)c2C)sc(C(C)=O)c1C 2601654 GVGSEUHDNGVTAY-UHFFFAOYSA-N 456.908 3.921 5 50 JHBA CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 1903987 DLOAOESKGZESTL-UHFFFAOYSA-N 479.470 3.735 5 50 JHBA 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