smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)C1CCN(c2ccc([C@@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[N+](=O)[O-])CC1 587432731 LHRIQSIVLVBUBA-KOSHJBKYSA-N 466.490 3.872 5 1 JHBF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cccc(OCn3cc([N+](=O)[O-])cn3)c2)N1 962707869 YRRLJDHPIFOOBI-RTBURBONSA-N 480.374 3.674 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6cc(O)ccc6[nH]c5c32)CNC4=O)O[C@H](C)[C@@H]1O 2356334144 AHSYSYIIGPUCMY-XPPSABGBSA-N 498.539 3.551 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@H](C)[C@H]1O 2356338479 YOELNZYRZIJSGB-SWRUOOCMSA-N 498.539 3.551 5 1 JHBF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4152689 JVDATTRZXFFCBJ-IFMALSPDSA-N 455.467 3.730 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587261647 DCEPWJWLZFAWSV-CSMYWGQOSA-N 476.942 3.678 5 1 JHBF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4207099 XPGJFOFZEREJPT-PZJWPPBQSA-N 477.901 3.510 5 1 JHBF CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080979 CWWIVYKWXPAYMB-NHCUHLMSSA-N 494.573 3.697 5 1 JHBF O=C(NCCCN1CCCC1)c1ccc(CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 82081767 MEBVJRNRYMCCBS-UHFFFAOYSA-N 493.589 3.864 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@]1(C(=O)NCCc2ccccn2)CCc2[nH]c3ccccc3c2C1 26829834 ASPCKHQVRZRSAQ-HHHXNRCGSA-N 498.543 3.879 5 1 JHBF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055087 JFVCNUYEGBPICI-BJZITVGISA-N 452.294 3.881 5 1 JHBF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 82149207 XHSGEWRYEYPRJD-UHFFFAOYSA-N 494.939 3.622 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(F)c(Br)c2[nH]1 587263704 CNAJJXLLIFXARF-WJWGPLDTSA-N 454.212 3.815 5 1 JHBF CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@H]1c1ccc(OC)c(F)c1 1857628195 OQSSBMBELDGBOZ-IBGZPJMESA-N 460.465 3.771 5 1 JHBF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4051094 ABGMQKJFCBRABH-VWNXMTODSA-N 475.457 3.611 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@]1(C(=O)NCCc2ccccn2)CCc2[nH]c3ccccc3c2C1 26829829 ASPCKHQVRZRSAQ-MHZLTWQESA-N 498.543 3.879 5 1 JHBF COc1ccc(Cl)c2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2 28949882 YWEBUXXFZXCBMS-QZTZHPFYSA-N 499.011 3.641 5 1 JHBF CN1CCN(c2ccc(-n3c(O)cc(-c4ccc([N+](=O)[O-])cc4)c3O)cc2Br)CC1 587935064 BFRZFEPDNRZIBI-UHFFFAOYSA-N 473.327 3.978 5 1 JHBF Cc1ccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 61695566 RCWPOCZDTRGRIQ-SHQCIBLASA-N 470.529 3.825 5 3 JHBF aggregator O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCO)c3ccnn3-c3ccccc3)cc2)c1 13864530 YWRAQPIZHMBUOY-UHFFFAOYSA-N 464.503 3.635 5 1 JHBF COc1ccc2c(c1OC)[C@@](C[N+](=O)[O-])(c1ccccc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809853 YUNAIYDDSOENCO-MUUNZHRXSA-N 499.523 3.973 5 1 JHBF CC(=O)c1ccc(N(Cc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)S(=O)(=O)c2ccccc2)cc1 1772613799 WNSKJXXLYLIBPZ-UHFFFAOYSA-N 477.502 3.774 5 1 JHBF CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)NCc2ccccc2)C(=O)N1 13820417 YIOFPEQCJMBGBV-HXUWFJFHSA-N 452.467 3.797 5 1 JHBF CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 1857650329 UVIGWWSMAYEMJH-UHFFFAOYSA-N 471.521 3.680 5 1 JHBF Nc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4080258 QKGXSNPEFPZBME-JTHBVZDNSA-N 494.891 3.967 5 1 JHBF COc1ccc2c([nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc32)c1[N+](=O)[O-] 13559662 ISNXXDLJURZOIE-UHFFFAOYSA-N 468.464 3.671 5 1 JHBF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 169686017 OUZAKSNMFLAHTK-IPJJNNNSSA-N 466.494 3.507 5 1 JHBF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586936319 LNTJIFPFKYBJLG-CYBMUJFWSA-N 479.540 3.769 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(=O)C(F)(F)F)c(C)c2c1 587618493 SKYRMOXQDMPLCM-UHFFFAOYSA-N 471.413 3.868 5 1 JHBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1[nH]nc([N+](=O)[O-])c1Br 587861463 QNCPKAHIHGDOBY-UHFFFAOYSA-N 460.166 3.660 5 1 JHBF O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc12 587126980 JMLDIJJMPJXBPA-UHFFFAOYSA-N 451.180 3.589 5 1 JHBF COc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)c1OC 1857589107 OWEWKPRMVMRKDO-UHFFFAOYSA-N 466.475 3.693 5 1 JHBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587056743 UKVVXKNHQWKAKZ-SFHVURJKSA-N 479.946 3.502 5 1 JHBF O=C(NCc1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 59837282 LAEJUFUJAZTSIG-ZEQKJWHPSA-N 456.502 3.516 5 3 JHBF aggregator COC(=O)c1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)nc2c1 587116556 HPLUEMDAWIMOJR-UHFFFAOYSA-N 462.182 3.592 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587266088 ZAIKDKYUTFTEDP-UHLUBPPHSA-N 481.219 3.584 5 1 JHBF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2c1 587270983 ZLBSXQFUALRLFN-UHFFFAOYSA-N 482.474 3.672 5 1 JHBF CCOC(=O)c1cnn(-c2ccc(C)cc2)c1NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O 1857770118 GTRZSEWWFVUQGO-UHFFFAOYSA-N 462.418 3.624 5 1 JHBF COc1nn(Cc2cccc(Cn3nc(OC)c4cc([N+](=O)[O-])ccc43)n2)c2ccc([N+](=O)[O-])cc12 84671177 CJSXOLCBSSJEOP-UHFFFAOYSA-N 489.448 3.711 5 1 JHBF Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NC5CCCCC5)cc4c(=O)c3c2)cn1 95584109 XKCITIRFGUVKQC-UHFFFAOYSA-N 462.575 3.901 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc([N+](=O)[O-])cnc2[nH]1 586947863 AOYAGYNCVHAZOR-UHFFFAOYSA-N 454.424 3.551 5 1 JHBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587263561 CBENRKAMRKINTH-HNNXBMFYSA-N 487.925 3.873 5 1 JHBF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211468 QRSDYZFRPIMHON-YVWKXTFCSA-N 491.331 3.778 5 1 JHBF CCOC(=O)C1=C(CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)N(C)C(=O)N[C@@H]1c1ccccc1 1857654478 SWCCNBKDIDJPGU-LJQANCHMSA-N 467.507 3.777 5 1 JHBF O=c1oc2cc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c(O)c1[N+](=O)[O-] 29250195 ONMPZRGRFSUUCZ-UHFFFAOYSA-N 473.913 3.647 5 1 JHBF COC(=O)c1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)c[nH]1 587621454 VAPLNBIFDWVQKE-UHFFFAOYSA-N 484.490 3.976 5 1 JHBF COc1ccc([C@@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1Cn1ccc([N+](=O)[O-])n1 962636705 NCJQVDBJYTWIMD-NPMXOYFQSA-N 452.511 3.831 5 1 JHBF Cc1nn(Cc2ccc([C@@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)o2)c(C)c1[N+](=O)[O-] 962980358 UIUNDIHUYFORQO-KSSFIOAISA-N 466.828 3.669 5 1 JHBF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 1772590915 YTSSMQWSRWFGBD-QHCPKHFHSA-N 480.521 3.547 5 1 JHBF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4045188 MTEVOAXROPLKLQ-AFDWAYAPSA-N 488.972 3.929 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCC(C)(C)CO 4154312 NVDDVSFYKHCZLZ-CTNGQTDRSA-N 475.929 3.873 5 1 JHBF COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1OCC=C(C)C[C@@H]1C=C(C)C(=O)O1 2356596224 HSPNZFOXOGXJPQ-CQSZACIVSA-N 468.458 3.962 5 1 JHBF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774077 SIYGKLNOYBSMOS-DYVFJYSZSA-N 483.477 3.791 5 1 JHBF CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)CC1 587434513 WUPORHVUPAREOC-NTKDMRAZSA-N 466.490 3.872 5 1 JHBF CC(C)(C)OC(=O)N[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c5ccc(N)cc5oc2c34)C1 1857628395 HIUKBFZTUNSISE-ZDUSSCGKSA-N 496.495 3.722 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@H](CC1CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC1)C2 1772608423 SATRYBKXVIWEET-GOSISDBHSA-N 467.522 3.708 5 1 JHBF Cc1nnn(-c2ccccc2OC(C)C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 84651841 PIUGKYJCXUIFJI-UHFFFAOYSA-N 484.944 3.887 5 1 JHBF COc1cc(-c2ccc3nc(CS(=O)(=O)c4ccccc4)c([N+](=O)[O-])n3c2)cc(OC)c1OC 96939378 ULGHAKLKUZEMBE-UHFFFAOYSA-N 483.502 3.909 5 1 JHBF COCCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4207102 XPGJFOFZEREJPT-TZIWHRDSSA-N 477.901 3.510 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+](C)(Cc2ccccc2Cl)CCO1 253638006 KXADVFBULSVGRW-JWIGPWBQSA-O 453.390 3.750 5 1 JHBF COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3ccc([N+](=O)[O-])cc32)cc1 1772645729 GEFJBSRAPBBRTO-UHFFFAOYSA-N 457.486 3.939 5 1 JHBF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2ccccc2[N+](=O)[O-])c2ccccc12 73222231 FUOPDWSIYXCNJB-QFIPXVFZSA-N 493.545 3.658 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587266086 ZAIKDKYUTFTEDP-CPFSXVBKSA-N 481.219 3.584 5 1 JHBF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4054820 BDPYDTMOIHAWBE-RBBKRZOGSA-N 488.928 3.527 5 1 JHBF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4205679 VIGVYIKBZSJDIP-IRLDBZIGSA-N 488.928 3.527 5 1 JHBF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 586941192 QRSSKZIRPRPUOK-SREVYHEPSA-N 451.302 3.632 5 1 JHBF C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](O)[C@@H]1O 28475631 SWCLUMXYGOQPKF-BPWAAIAYSA-N 469.497 3.684 5 1 JHBF CC(C)Oc1cc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br 587270482 KRWQPVYNEQBAQK-HNNXBMFYSA-N 476.331 3.919 5 1 JHBF O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCC4(CC3)OCCO4)cc2n2c1sc1ccccc12 101146321 AGVBJSXLISNRCY-UHFFFAOYSA-N 481.486 3.617 5 1 JHBF COc1ccc2c(c1)O[C@H](CO)[C@H]2Oc1ccc2c(=O)oc3cc(OC)ccc3c2c1OC 13461101 XQGIMXOQGCIMSM-GGAORHGYSA-N 450.443 3.845 5 1 JHBF biogenic COc1ccc2c(c1)O[C@@H](CO)[C@H]2Oc1ccc2c(=O)oc3cc(OC)ccc3c2c1OC 13461105 XQGIMXOQGCIMSM-GMAHTHKFSA-N 450.443 3.845 5 1 JHBF biogenic O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 253685276 DRSDJKDCKVMDBD-BQINMKFVSA-N 470.549 3.716 5 1 JHBF COc1ccc2cc3c(=O)n(C)cc([C@H]4NCCc5cc6cccc(OC)c6nc54)c3nc2c1 963065064 IVCHHYNTTQHSOW-AREMUKBSSA-N 452.514 3.887 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@H](O)CC 4212373 QLEWKKLNBRLLBR-IFZYUDKTSA-N 451.520 3.513 5 1 JHBF COc1cc2c3c(c1)OC1(c4c(cccc4[N+](=O)[O-])C(=O)c4cccc([N+](=O)[O-])c41)[C@@H](C2)C3=O 587432260 VJIYHRIMNUJQKC-HNNXBMFYSA-N 458.382 3.747 5 1 JHBF COc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]c4ccccc34)N[C@]23C(=O)Nc2ccccc23)cc1 1857578738 TWFDQRHXXSXKTG-RAKSCHNQSA-N 468.513 3.968 5 1 JHBF C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C(=O)O 1772635005 INPCUWNLQQUWCI-UHFFFAOYSA-N 465.469 3.762 5 1 JHBF C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 169319860 ZOJLYVTZVSTVRN-IFMALSPDSA-N 494.592 3.563 5 1 JHBF COn1c2ccccc2c2ccnc(CCn3ccc4c5n(c(=O)c(=O)cc3-5)c3ccccc43)c21 238789000 XJCDMGLEQKWZPG-UHFFFAOYSA-N 460.493 3.961 5 1 JHBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 587054910 MZQWERVOSMQXRV-QGZVFWFLSA-N 479.946 3.502 5 1 JHBF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccc([N+](=O)[O-])cc5[nH]4)nc3n2)cn1 587129747 FTFQWVBAJFUXPB-UHFFFAOYSA-N 453.413 3.515 5 1 JHBF CN(C)CCOCCNc1ccnc2c1ccc1c2ccc2c(NCCOCCN(C)C)ccnc21 1857577272 CDUZPYAMIPROAO-UHFFFAOYSA-N 490.652 3.916 5 1 JHBF O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1 4208535 XIJOZEAMPHWIIS-MJGOQNOKSA-N 450.278 3.852 5 1 JHBF Nc1nc(SCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc(N)c1CC1CCCCC1 26834415 KWPWYMMTNIYHOK-UHFFFAOYSA-N 485.658 3.582 5 1 JHBF C[C@@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C[C@@H](C)O1 101144938 DNVMTXKAVDQJAI-VXGBXAGGSA-N 453.476 3.887 5 1 JHBF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 775121 LXAHJNUJIGGANN-GFCCVEGCSA-N 459.430 3.574 5 1 JHBF CCOC(=O)CCC[C@]1(c2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238069 VHSGKODCQHCXCN-RCZVLFRGSA-N 463.490 3.719 5 1 JHBF CCOC(=O)CCC[C@]1(c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238071 VHSGKODCQHCXCN-WIOPSUGQSA-N 463.490 3.719 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152363 GHNZDIDPRKGLRG-UPNLOYSTSA-N 474.945 3.805 5 1 JHBF COc1cc2c3cnc4cc5c(cc4c3c(=O)n(CCN3CCCCC3)c2cc1OC)OCO5 28385552 SGKTWXFRZASYMC-UHFFFAOYSA-N 461.518 3.935 5 1 JHBF Cc1c2oc3c(C)ccc(C(=O)[C@H]4CCCCO4)c3nc-2c(C(=O)[C@@H]2CCCCO2)c(N)c1=O 36378549 IHMSSRWLBCXOBD-SJORKVTESA-N 464.518 3.995 5 1 JHBF biogenic CN(C)CCCn1c2ccccc2c2nc3ccccc3c(N3CCN(CCN(C)C)CC3)c21 95578542 UJEVJWJEDMTZDM-UHFFFAOYSA-N 458.654 3.978 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCCOC 4153380 LKOCVABGPCYOAB-PZJWPPBQSA-N 461.902 3.891 5 1 JHBF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 103239027 FXNUAOXYHNZURC-SFTDATJTSA-N 482.537 3.660 5 1 JHBF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccccc2[N+](=O)[O-])o1 473132694 UMMJGPXCRLOYJL-UHFFFAOYSA-N 452.430 3.979 5 1 JHBF O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 13589848 DPPSSTDTLXLGCI-IBUXMESJSA-N 459.458 3.672 5 1 JHBF O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 73196915 SBWCFZBZFMPDAH-RUZDIDTESA-N 489.572 3.972 5 1 JHBF C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)cc2)C1 1857638587 MUFWACTWLZUTDH-GASCZTMLSA-N 485.522 3.564 5 1 JHBF C[C@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 36381644 QBVZCTSBGXCJKI-JNHSIYEJSA-N 488.382 3.902 5 1 JHBF O=[N+]([O-])c1ccc(CN2CCN(C3=NS(=O)(=O)c4ccccc4N3c3ccccc3)CC2)s1 64416943 NSMOTFMETXPVHE-UHFFFAOYSA-N 483.575 3.671 5 1 JHBF O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 103282000 XIAIPZQCWRMFIK-UHFFFAOYSA-N 452.532 3.932 5 1 JHBF O=C(NCCc1cccs1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 61695564 KMSALHUCZNBRKQ-RCZVLFRGSA-N 476.558 3.620 5 3 JHBF COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1 13878872 ZAYTUVXQDHVKFB-JOCHJYFZSA-N 462.506 3.605 5 3 JHBF Cc1ccc(CCNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 61695569 FAVMDLIZKAPHSY-NAKRPHOHSA-N 484.556 3.867 5 3 JHBF O=C1O[C@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc([N+](=O)[O-])cc1 42922681 OVKXZUMJPYMUCZ-TXRMIHFUSA-N 451.353 3.532 5 1 JHBF CNC(=O)c1c(-c2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620532 DLOXKNCTWBEPTE-UHFFFAOYSA-N 480.502 3.912 5 1 JHBF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(-c4cccc([N+](=O)[O-])c4)nn3)ccc2O)c1 653918641 RQIXHIBVDPXAFP-UHFFFAOYSA-N 459.418 3.587 5 1 JHBF COC(=O)c1cccc(NC(=O)C(=Cc2cccc([N+](=O)[O-])c2)NC(=O)c2ccccc2OC)c1 1857616829 RYNUSEXXQDQYBO-UHFFFAOYSA-N 475.457 3.800 5 1 JHBF COc1cccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1 59796511 JGLYKVTXONJOFT-SQHAQQRYSA-N 486.528 3.525 5 3 JHBF aggregator Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 586953303 RUSXGUNDFPCUCY-SFHVURJKSA-N 489.554 3.632 5 1 JHBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccc(Br)cc2)nc2ccc(Br)cn12 96939367 ORDHHNQFSVGVAC-UHFFFAOYSA-N 475.118 3.741 5 1 JHBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(C)CCn3cnc([N+](=O)[O-])n3)nc(Cl)nc21 963916124 ROJFIIQQCMOEBY-JOCHJYFZSA-N 497.947 3.634 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1[N+](=O)[O-] 586941177 QHFLNUHETCILBJ-UHFFFAOYSA-N 480.531 3.768 5 1 JHBF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4053485 PUEWDMSRVOMXHZ-LADGPHEKSA-N 475.457 3.740 5 1 JHBF O=C1NC(=O)c2c1c1c3ccc(CN4CCNCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3 23357938 ISDMYEPLNBTHKS-UHFFFAOYSA-N 463.541 3.664 5 1 JHBF O=C(OCCc1ccccn1)[C@@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085448 JXORFLWMBXUZDJ-IBGZPJMESA-N 452.492 3.504 5 1 JHBF C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C[C@H](C)O1 101144936 DNVMTXKAVDQJAI-RYUDHWBXSA-N 453.476 3.887 5 1 JHBF O=C1CCNC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 13587503 ZZYVXLSQMIKCKV-QFIPXVFZSA-N 460.490 3.979 5 1 JHBF O=C(NCC1CCCCC1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 59878642 GIVSLKLPTIOHAZ-JYFHCDHNSA-N 462.550 3.896 5 3 JHBF aggregator O=C([C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1 4208534 XIJOZEAMPHWIIS-IEBWSBKVSA-N 450.278 3.852 5 1 JHBF COc1cc(OC)c2c(=O)c3cc(N)c(N4CCN(c5ccccc5OC)CC4)cc3n(C)c2c1 42892074 FJFQAQJRHISLIU-UHFFFAOYSA-N 474.561 3.626 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@+](C)(Cc2ccccc2Cl)CCO1 253638008 KXADVFBULSVGRW-OQRWROFFSA-O 453.390 3.750 5 1 JHBF O=c1nc(N2CCN(C(=S)Nc3ccc(Cl)cc3)CC2)sc2ccc([N+](=O)[O-])cc12 1772570422 VFMXIECOROEWQN-UHFFFAOYSA-N 461.956 3.737 5 1 JHBF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)N1 587841118 PRHDZCGWESLHOS-CYBMUJFWSA-N 498.374 3.711 5 1 JHBF Cc1ccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 263592147 AROILADSLQXSAC-RPLLCQBOSA-N 470.529 3.825 5 3 JHBF O=C(CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023778 ILZQGFBUXFDIDL-UHFFFAOYSA-N 474.300 3.718 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1cnc2cc(Br)ccc2c1 587939672 KEPXZSGYTIWNGZ-UHFFFAOYSA-N 458.272 3.986 5 1 JHBF CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1772590914 YTSSMQWSRWFGBD-HSZRJFAPSA-N 480.521 3.547 5 1 JHBF CCN(CC)CCNC(=O)c1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3OC)n2)cc1 45188529 AYBJXIQLKGYXND-UHFFFAOYSA-N 479.541 3.952 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4c(Cl)c(Br)cnc4[nH]3)CC2)ccc1[N+](=O)[O-] 587262875 GDIIQTWZWAOGTH-UHFFFAOYSA-N 479.722 3.765 5 1 JHBF CCCOC[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 95578597 KKWGOGDCVHVVPR-ZDUSSCGKSA-N 489.472 3.722 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc([N+](=O)[O-])cc4C=O)[nH]c3c2)cc1 587269307 ADAVBFQZLVXCCP-UHFFFAOYSA-N 482.474 3.672 5 1 JHBF CN(Cc1ccccc1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1 72110957 CYYXYRAFMGQZTC-UHFFFAOYSA-N 485.569 3.937 5 1 JHBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCC(C)C)c2cc1OC 82127407 NOAMBRCJKCGXML-UHFFFAOYSA-N 466.542 3.950 5 1 JHBF COC(=O)C(=O)C[C@@]1(c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340629 WFGBZSXWYWZOIH-RDGATRHJSA-N 479.416 3.826 5 1 JHBF Cc1c2oc3c(C)ccc(C(=O)[C@H]4CCCCO4)c3nc-2c(C(=O)[C@H]2CCCCO2)c(N)c1=O 36378550 IHMSSRWLBCXOBD-IAGOWNOFSA-N 464.518 3.995 5 1 JHBF biogenic C[C@H]1CN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C[C@@H](C)O1 101144935 DNVMTXKAVDQJAI-TXEJJXNPSA-N 453.476 3.887 5 1 JHBF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1 586937458 PUMSFGGGISOKAP-SNVBAGLBSA-N 453.318 3.977 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(F)cc(Br)c2[nH]1 587264894 ALCPSMIVULNWBQ-JKYUHCHBSA-N 454.212 3.815 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4=O 2356787241 BIHVFUZKNRAESN-AHWGQGQZSA-N 496.523 3.700 5 1 JHBF CC[C@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 773534 FKUGVKQMKWIPIG-AWEZNQCLSA-N 459.430 3.574 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2cnn3ccc(Br)cc23)CC1 103299224 HVJQVTHCASYNAM-UHFFFAOYSA-N 479.356 3.882 5 1 JHBF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586935338 FCZSTLGRKFFMPE-MRXNPFEDSA-N 453.864 3.708 5 1 JHBF O=[N+]([O-])c1cc(Br)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586941793 FFWJRUWARWOEPI-UHFFFAOYSA-N 496.162 3.536 5 1 JHBF COc1ccc(C2=NN(C(C)=O)[C@@H](c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1 653791347 NPLNGNUAEBHRJI-HSZRJFAPSA-N 491.504 3.663 5 1 JHBF COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O 29394566 DTVKEHIRQHDEEO-XJUOHMSHSA-N 488.928 3.850 5 1 JHBF COC(=O)c1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])[nH]c2c(F)c1Nc1ccccc1 587266231 ZFKJZZJYVOYBHG-DUVNUKRYSA-N 454.458 3.893 5 1 JHBF O=C(NS(=O)(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 1857771060 KERNYEGYRUSLNG-MOPGFXCFSA-N 491.934 3.914 5 1 JHBF C[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083198 INRBJVZULKXLFL-KRWDZBQOSA-N 493.589 3.617 5 1 JHBF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 82148370 XQWZSCAVUJBFBU-ZXUOCUECSA-N 453.543 3.911 5 1 JHBF COC(=O)[C@]1(O)C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 100192896 KOZFSFOOLUUIGY-RHLLTPQKSA-N 467.481 3.655 5 1 JHBF in-vitro Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cc12 587038047 POOPHLLEGRTMJX-QMMMGPOBSA-N 463.317 3.981 5 1 JHBF Cc1nn(Cc2ccc([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)o2)c(C)c1[N+](=O)[O-] 962980354 UIUNDIHUYFORQO-KBXCAEBGSA-N 466.828 3.669 5 1 JHBF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 29061085 NBBMIJGROOZDFJ-INIZCTEOSA-N 453.402 3.593 5 1 JHBF COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82084656 YIBQVFZBLVWDCI-GOSISDBHSA-N 457.533 3.923 5 1 JHBF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cc12 587036858 AZIPUBZOAUYYAP-MRVPVSSYSA-N 463.317 3.981 5 1 JHBF Cc1cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2cc1Br 587264540 NKEVFDWMNBHXKP-ABKXIKBNSA-N 450.249 3.984 5 1 JHBF C[C@@]1(CC(=O)Nc2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705206 VBSCNYGVVKCNIE-LPHOPBHVSA-N 455.364 3.596 5 1 JHBF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Sc4ccc([N+](=O)[O-])cc4)CC3)c(F)cc2c1=O 1772585274 QXRNJMHJRVYXAO-UHFFFAOYSA-N 484.509 3.911 5 1 JHBF CCOC(=O)C1=C(C)NC(COC(=O)c2ccccc2)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 49793211 CICFRPICMBIUIQ-QFIPXVFZSA-N 494.500 3.793 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ccc(-c3ccc(C(F)(F)F)nc3)cc1)C2 72124267 LAPQHOLSZMWDNA-INIZCTEOSA-N 450.373 3.729 5 1 JHBF COCCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2cccc([N+](=O)[O-])c2)n1 82135581 KDEQXTOMMPXDGM-UHFFFAOYSA-N 453.474 3.612 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(N)c3)c(CC(=O)O)c2c1 587621503 UZMCEOPDIIGTLW-UHFFFAOYSA-N 496.501 3.762 5 1 JHBF COc1ccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 263592181 ORGQCORWSNJSAD-RPLLCQBOSA-N 486.528 3.525 5 3 JHBF aggregator O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13589849 DPPSSTDTLXLGCI-JLVIMGNISA-N 459.458 3.672 5 1 JHBF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc([N+](=O)[O-])cc(F)c3s2)CC1 653779710 PZNPCDFNCJOVQE-KRWDZBQOSA-N 488.574 3.713 5 1 JHBF O=[N+]([O-])c1cc(-c2nnc(SCCCN3CCN(Cc4ccccc4)CC3)o2)cc([N+](=O)[O-])c1 1772581045 DFJYTBUGXQCOGS-UHFFFAOYSA-N 484.538 3.853 5 1 JHBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCOCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 169723588 MEHFVNAGHWCXQS-GGAORHGYSA-N 466.490 3.976 5 1 JHBF Cc1nn(C)c2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)n3ncc4ccc(Cl)cc4c3=O)c12 587653212 RULORJGSVQEHTR-UHFFFAOYSA-N 474.864 3.904 5 1 JHBF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)ccc2OCCn2c([N+](=O)[O-])cnc2C)n1 587944118 BWFJMHYISGRXHU-UHFFFAOYSA-N 486.485 3.896 5 1 JHBF CN1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)C[C@@H]1c1ccccc1 169292958 LUOMPYBVTBJNHU-JOCHJYFZSA-N 464.522 3.856 5 1 JHBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc([N+](=O)[O-])cnc3[nH]2)C[C@H](C)O1 586969740 NVYBJZBDLUREEG-STQMWFEESA-N 451.512 3.715 5 1 JHBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCC(C)(C)CO 4216604 AYCTVZFLJGAFHK-NHCUHLMSSA-N 465.547 3.761 5 1 JHBF COC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CCN1 13863819 DEABNERZBCCLOD-JARZOMNASA-N 469.563 3.856 5 1 JHBF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82080923 UPGJIOPAEZZAOY-SFHVURJKSA-N 452.536 3.976 5 1 JHBF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82086057 VTLGSQMROVXVIR-IBGZPJMESA-N 482.562 3.950 5 1 JHBF CC(=O)NCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 82136164 MUAOXJUGUWCSAR-UHFFFAOYSA-N 476.537 3.651 5 1 JHBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCC(=O)NO)CC4)cc3)cc12)c1ccccc1 138868351 YDAWJAAODJNQFL-HXUWFJFHSA-N 499.619 3.811 5 1 JHBF O=[N+]([O-])c1c(Br)ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586941911 FYWVZFQZTPIJSJ-UHFFFAOYSA-N 496.162 3.536 5 1 JHBF O=[N+]([O-])c1ccn(CCCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)n1 587274640 XMTHBOTVWWWNBV-UHFFFAOYSA-N 460.903 3.755 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1ncc2ccc(Cl)cc2c1=O 587653597 BVWNDGIADJTJAI-UHFFFAOYSA-N 486.893 3.757 5 1 JHBF Cc1ccc(CCNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 59785052 JMGDCZKPKPJJOJ-LEAFIULHSA-N 484.556 3.867 5 3 JHBF COC(=O)C(=O)C[C@]1(c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340627 WFGBZSXWYWZOIH-RCZVLFRGSA-N 479.416 3.826 5 1 JHBF Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)CCc5ccccn5)cc4c(=O)c3c2)cn1 95584862 CZRKJUBTVQQGIL-UHFFFAOYSA-N 470.554 3.701 5 1 JHBF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208021 ITTFXWNYMDQVBY-KXOWBSBZSA-N 489.912 3.592 5 1 JHBF Cn1c(C(=O)Nc2ccccc2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2cc([N+](=O)[O-])ccc21 45284125 FPEAWULUXRKWRC-NRFANRHFSA-N 486.484 3.765 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587667705 QLFVDYAKDXLXQV-OAHLLOKOSA-N 476.493 3.621 5 1 JHBF CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1 29134374 HJVFHJSWZHQVMV-VMGNSXQWSA-N 494.636 3.755 5 1 JHBF O=C(NCCCCc1cccnc1)c1ccc2nc3ccc(Br)cc3c(=O)n2c1 29561697 LQUYEBKTHLMNKY-UHFFFAOYSA-N 451.324 3.758 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 169723547 WIJGVVQORGOGSY-RBBKRZOGSA-N 466.446 3.688 5 1 JHBF COc1ccc2cc3c(=O)n(C)cc([C@@H]4NCCc5cc6cccc(OC)c6nc54)c3nc2c1 963065065 IVCHHYNTTQHSOW-SANMLTNESA-N 452.514 3.887 5 1 JHBF O=[N+]([O-])c1ccc(N2[C@H](O)C[C@H](c3ccccc3)N2[C@H](c2ccco2)N2CCOCC2)c([N+](=O)[O-])c1 1772655879 RLSXGUYZEQUXSX-AGILITTLSA-N 495.492 3.614 5 1 JHBF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4043538 RRXPHGLKCYLHDM-FPOVZHCZSA-N 460.918 3.559 5 1 JHBF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 82081270 HCUNSEBJKDQJTD-KRWDZBQOSA-N 474.583 3.894 5 1 JHBF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@H]3CCCO3)n2)cc1[N+](=O)[O-] 82193310 WZEQNEOUFZFLIZ-CABCVRRESA-N 466.585 3.556 5 1 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215201 KFCIIUOLWUZZLT-GAWUGPNSSA-N 463.531 3.861 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c(F)c2[nH]1 587263555 BZJDLWUJZFQKQU-UOWDBTKRSA-N 454.212 3.815 5 1 JHBF O=C(NCc1ccccc1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 103765138 BYZMBNJALWXFPP-OZXSUGGESA-N 456.502 3.516 5 3 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587262981 ITXXXJBVCYHYHZ-FKTZTGRPSA-N 450.211 3.885 5 1 JHBF CC(C)COc1cc(C(=O)NCC(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1 299852317 QHABDQYYUPWWQF-UHFFFAOYSA-N 487.509 3.731 5 1 JHBF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 768709 YVTWGXUOPLKBGP-AZSUWSSBSA-N 489.912 3.592 5 1 JHBF CC/N=c1/cc2oc3cc(NCCC(=O)N[C@@H](C)C(=O)OC)c4ccccc4c3nc-2cc1C 29057749 NMWYRUOSJGDZSE-FSPSLNBNSA-N 460.534 3.795 5 1 JHBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043649 UPOHNGRGWOVJHL-LCKKVJLRSA-N 486.956 3.826 5 1 JHBF COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)ccc1O 13381024 WOYNOOIIEKNLEF-DENIHFKCSA-N 466.442 3.551 5 1 JHBF biogenic CCOC(=O)[C@H]1N[C@@H](c2ccc(OC)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 103203205 UTMVCBHZZRMSOW-LDVJMBRRSA-N 454.523 3.804 5 1 JHBF Cc1nnn(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 84652676 DCRNHTCRWDPRFI-UHFFFAOYSA-N 461.309 3.753 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2nc(Br)c[nH]c-2n1 586948381 HMTFNHPRIZTPTD-UHFFFAOYSA-N 489.311 3.751 5 1 JHBF CC(C)(C)OC(=O)NC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCC(O)CC1 587234394 LZMLJJMJGAFNPM-UHFFFAOYSA-N 455.309 3.889 5 1 JHBF Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(CCc4cccs4)c3nc12 1857599267 PYJJKLODHZZLCN-UHFFFAOYSA-N 461.591 3.804 5 1 JHBF O=C(NCCc1cccs1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 103765497 KMSALHUCZNBRKQ-DHLKQENFSA-N 476.558 3.620 5 3 JHBF Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1F 2475685 WNUWSENCNREXKR-YADHBBJMSA-N 489.415 3.524 5 1 JHBF COc1cc(OCCCc2c(O)nc(Nc3ccc4c(c3)CCC4)[nH]c2=O)ccc1[N+](=O)[O-] 28570192 UTZJPPYHOXWXNS-UHFFFAOYSA-N 452.467 3.636 5 1 JHBF CN[C@H]1C[C@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 238759264 PBCZSGKMGDDXIJ-ZVVBIGPZSA-N 482.540 3.845 5 1 JHBF Cc1noc2c(Cc3ccc([N+](=O)[O-])cc3)nn(Cc3nnc(Nc4ccccc4)s3)c(=O)c12 84617691 RHRCRBLQCAWGCP-UHFFFAOYSA-N 475.490 3.835 5 1 JHBF O=C([C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1 4077565 YTUCJLUQHZUNLM-MJGOQNOKSA-N 450.278 3.852 5 1 JHBF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 586965118 QBUIIYWRXDRIDF-UHFFFAOYSA-N 477.348 3.691 5 1 JHBF Cc1c(Br)ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c12 587263536 BSTMUUGBUJDIEG-FVMDXXJSSA-N 450.249 3.984 5 1 JHBF COc1ccc2c(c1)oc(=O)c1ccc(O[C@H]3c4cc(OC)c(OC)cc4O[C@H]3CO)c(OC)c12 2356487545 DNEDJIQYADSUQB-UPVQGACJSA-N 480.469 3.854 5 1 JHBF COc1cc2c(cc1OC)[C@@]13CC[N@@+]4(Cc5ccccc5)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34 253793483 XFMQETLKDRNYRE-AFKKHMOVSA-N 485.604 3.825 5 1 JHBF in-vitro CCOC(=O)[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NS(=O)(=O)c1ccc2ccccc2c1 17217895 WOKXMSWECMAPRZ-JOCHJYFZSA-N 467.503 3.682 5 1 JHBF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1 82150346 RBTVUUNILDIXKV-IBGZPJMESA-N 482.585 3.508 5 1 JHBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cc3c(cc2[N+](=O)[O-])OCCO3)N1 962915745 BJPKXYIIIJKAIC-WMZHIEFXSA-N 464.430 3.552 5 1 JHBF CCOc1cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 963032170 HKXGTBDBMNDLBT-ZSEKCTLFSA-N 467.478 3.637 5 1 JHBF O=[N+]([O-])c1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)nn1CC(F)(F)F 587092199 NZYAIAIQVHCGCU-UHFFFAOYSA-N 472.552 3.550 5 1 JHBF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 169726964 YSQXGZLIESXTRS-VQTJNVASSA-N 468.510 3.825 5 1 JHBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2)cc1 586943831 ADORSIIIGYVFJI-UHFFFAOYSA-N 495.473 3.727 5 1 JHBF COc1cc2c3c(c1)O[C@](CN1C(=O)c4ccccc4C1=O)(c1ccccc1[N+](=O)[O-])[C@@H](C2)C3=O 587433074 NCVHPCHORYNQRB-AFMDSPMNSA-N 470.437 3.543 5 1 JHBF C[C@]1(COc2ccc(S(=O)(=O)N3CCC(c4ccccc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 653785972 BSCVCAXPGJMMDP-XMMPIXPASA-N 498.561 3.590 5 1 JHBF Cc1ccc(N2CCN(C(=O)C[C@@H]3c4ccccc4C(=O)N3c3ccc([N+](=O)[O-])cn3)CC2)cc1 1772582946 QEBYNRODBQTOSH-HSZRJFAPSA-N 471.517 3.739 5 1 JHBF COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N4CCOCC4)cc2NC3=O)ccc1[N+](=O)[O-] 87612882 OGFIMQHALSHRMY-UHFFFAOYSA-N 488.500 3.981 5 1 JHBF COc1c(Br)cc(CC(=O)NCCCCC[N+](C)(C)C)cc1Br 103242543 ZFCFWTKTJYTCIV-UHFFFAOYSA-O 451.223 3.755 5 1 JHBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 587747659 RCNKLPVQQUQCDN-MHNGPXOMSA-N 483.290 3.981 5 1 JHBF CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccc(O)cc6n2c5c31)C(=O)NC4=O 2356808441 YUJHUJAMGPGPED-HELLXTJESA-N 496.523 3.700 5 1 JHBF CCOC(=O)c1ccc(CN(Cc2ccncc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 6228298 SOWSEJMNPFRHHQ-UHFFFAOYSA-N 455.492 3.558 5 1 JHBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 587576161 NCKPGMFKTQVZEX-NRFANRHFSA-N 460.442 3.937 5 1 JHBF COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3[C@H]2c2ccccc2)CC1 13776808 RUOTWRKHAVIDLF-AREMUKBSSA-N 472.545 3.971 5 1 JHBF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081081 DYICKYATVFYXSY-LJQANCHMSA-N 496.589 3.943 5 1 JHBF COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3n2S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 1857640958 FRPYVFQBCRILDB-UHFFFAOYSA-N 496.497 3.840 5 1 JHBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216364 JKIREANFRDAVBL-ORYQWCPZSA-N 464.950 3.999 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 27325026 POTTVLREWUNNRO-XCXUBNKDSA-N 480.524 3.994 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 72122837 VCQIBHXIQDDYKR-INIZCTEOSA-N 466.372 3.609 5 1 JHBF COCC(=O)Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587563122 MGHWNGMACQATRQ-UHFFFAOYSA-N 458.426 3.603 5 1 JHBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587218979 MWWWPYJDDACBFI-INIZCTEOSA-N 455.471 3.956 5 1 JHBF Cc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657414 WFIRZNVQHDRALD-LBPRGKRZSA-N 453.405 3.731 5 1 JHBF CO[C@H]1[C@@H](N)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356795236 LSUPPPFXULBCSG-VUZDYQKWSA-N 466.497 3.734 5 1 JHBF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055930 YVTWGXUOPLKBGP-IQENXCSZSA-N 489.912 3.592 5 1 JHBF Cc1ccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 59954860 AROILADSLQXSAC-SQHAQQRYSA-N 470.529 3.825 5 3 JHBF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 772070 BRDXNUCYUCNBCX-UCLAIMLFSA-N 452.294 3.881 5 1 JHBF O=c1[nH]nc(O)c2cc3c(Br)cc4c(c3c(-c3ccc5c(c3)OCO5)c12)OCO4 28111965 RWBKNYRZAQKOQS-UHFFFAOYSA-N 455.220 3.669 5 1 JHBF O=C(c1ccc(Br)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1 40394867 YLFZBUMEABJZQO-UHFFFAOYSA-N 486.398 3.961 5 1 JHBF CCCCNC(=N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1 71294495 JIIWKYQGGHMXKX-UHFFFAOYSA-N 455.544 3.748 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(C)c(Br)cc3[nH]2)cc1[N+](=O)[O-] 586941853 XLARRZILMJNLFM-UHFFFAOYSA-N 471.358 3.742 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cccc(C(=O)O)c2[nH]1 586949457 WUBWSPYESFULSD-UHFFFAOYSA-N 452.448 3.946 5 1 JHBF COc1cc2c3c(c1)O[C@H](c1cc(OC)c(I)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587429634 WCMMUROARCCGMU-BBATYDOGSA-N 467.215 3.705 5 1 JHBF O=C(O)c1cc2[nH]c(CC3OCCO3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586907604 HMQNOPPZMOHIJF-UHFFFAOYSA-N 458.426 3.760 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587265753 HHMOJFIFMHQNQG-MQJDWESPSA-N 463.454 3.745 5 1 JHBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 587747657 RCNKLPVQQUQCDN-JJQCHNSYSA-N 483.290 3.981 5 1 JHBF CNC(=O)c1cc(Oc2ccc(NC(=O)c3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)ccn1 1772607066 GWBMVLAQVSQNSA-UHFFFAOYSA-N 470.445 3.851 5 1 JHBF O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 1857567161 KFCCRAZFDCBPNZ-UHFFFAOYSA-N 459.414 3.971 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253920442 AXGSZSMUDFDNJS-AOLGGSBGSA-N 499.523 3.914 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)cn1)C2 66259507 KERVIECOCWUCGM-AWEZNQCLSA-N 454.336 3.869 5 1 JHBF CS(=O)(=O)C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358080 ATKUDOJVVHYQGX-FYYLOGMGSA-N 471.462 3.739 5 1 JHBF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4041091 OCDRKEDKCNGNDB-FYYLOGMGSA-N 487.988 3.864 5 1 JHBF O=C1c2cc3sc(-c4cccc([N+](=O)[O-])c4)cc3n2C(=S)N1CCCN1CCOCC1 12503715 UXGUZFZBZPPZGL-UHFFFAOYSA-N 456.549 3.589 5 1 JHBF in-vivo O=C(CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)Nc1nnc(-c2ccncc2)s1 587023487 CTODLIFLNVJOSL-UHFFFAOYSA-N 474.300 3.718 5 1 JHBF CC[C@@H](O)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 773535 FKUGVKQMKWIPIG-CQSZACIVSA-N 459.430 3.574 5 1 JHBF COc1ccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c2c1[N+](=O)[O-] 13559663 FJCDFWMUVBMOQJ-UHFFFAOYSA-N 468.464 3.671 5 1 JHBF O=C(NCc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 73199184 UYJVDVLNFSAFHU-INIZCTEOSA-N 477.399 3.617 5 1 JHBF CN1CCN(CCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1 96938551 AFXCDYXYZYINSH-UHFFFAOYSA-N 488.514 3.803 5 1 JHBF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211475 QRSDYZFRPIMHON-KPFFTGBYSA-N 491.331 3.778 5 1 JHBF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@@H](Cc1ccc([N+](=O)[O-])cc1)N2 84709401 RNJCTACLDICQSS-NRFANRHFSA-N 478.480 3.739 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587266089 ZAIKDKYUTFTEDP-WPPNPWJKSA-N 481.219 3.584 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587747507 OOROUNZHJUFDKG-NIVTXAMTSA-N 469.263 3.592 5 1 JHBF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cc(Br)ccc2[N+](=O)[O-])N1 962636028 LNPYZDPISZQNIW-HIFRSBDPSA-N 461.190 3.944 5 1 JHBF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCC(N4CCCCC4)CC3)cc21 40866695 ACTDDJNSODLSTK-UHFFFAOYSA-N 456.543 3.818 5 1 JHBF COc1ccccc1C(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 299861146 KOWDYDQUJDENJP-UHFFFAOYSA-N 494.451 3.555 5 1 JHBF O=C(NS(=O)(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 1857771062 KERNYEGYRUSLNG-RBUKOAKNSA-N 491.934 3.914 5 1 JHBF COC(=O)C(=O)C[C@]1(c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340633 WFGBZSXWYWZOIH-WIOPSUGQSA-N 479.416 3.826 5 1 JHBF COC(=O)c1cc(-n2c(O)ccc2OCCn2c([N+](=O)[O-])cnc2C)c(Cl)cc1Br 587935608 CUOMUCKDDBVJGY-UHFFFAOYSA-N 499.705 3.878 5 1 JHBF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1)c1ccccn1 653858711 SDVWJOULZMSBSK-QFIPXVFZSA-N 455.478 3.609 5 1 JHBF CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@H]1c1ccc([N+](=O)[O-])cc1 1772614092 DAMMIVHVRKXXLC-GOSISDBHSA-N 457.446 3.531 5 1 JHBF COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4cccc([N+](=O)[O-])c4)[C@@H](C2)N(C)CC[C@]315 101308904 QKKWFNMREKYPDW-FGYBOQAASA-N 460.530 3.991 5 1 JHBF CC1=C(c2ccc3nc(-c4ccccc4Cn4nc(C)c([N+](=O)[O-])c4C)[nH]c3c2)NNC(=O)C1 587267826 SAHMRMLRWQMXIY-UHFFFAOYSA-N 457.494 3.755 5 1 JHBF CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 43022818 RZZFBQBYOJVYAG-LBPRGKRZSA-N 468.464 3.549 5 1 JHBF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 100283068 FGKGLLAXKIUBKB-PMACEKPBSA-N 492.557 3.540 5 1 JHBF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586935336 FCZSTLGRKFFMPE-INIZCTEOSA-N 453.864 3.708 5 1 JHBF CO[C@@]1(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@]1(O)OC 95615582 UVWWOEDXYDXXHY-UIOOFZCWSA-N 487.468 3.857 5 1 JHBF CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 43009990 UWQXCBLLULZNAC-UHFFFAOYSA-N 451.458 3.629 5 1 JHBF COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccncc5)c4)cc3c2cc1OC 49088028 YBRYILPNEOTARN-SFHVURJKSA-N 482.544 3.788 5 1 JHBF C[C@@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169341549 QBVZCTSBGXCJKI-FJGOKHBRSA-N 488.382 3.902 5 1 JHBF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@@H]1c1ccc([N+](=O)[O-])cc1 40873393 VMYOQVIJHSJOQR-RTBURBONSA-N 450.520 3.546 5 1 JHBF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586947128 UCIWGYVWGUYOBF-MRXNPFEDSA-N 459.531 3.784 5 1 JHBF CC[C@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4206365 BRDXNUCYUCNBCX-YJLNNSPDSA-N 452.294 3.881 5 1 JHBF O=C(c1c2ccccc2cc2ccccc12)N1CCN(C2CCN(C(=O)N3CCOCC3)CC2)CC1 49067798 ICGMBLOBPRZQSW-UHFFFAOYSA-N 486.616 3.667 5 1 JHBF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085984 JIHWIYQTBGFWJS-HXUWFJFHSA-N 482.562 3.950 5 1 JHBF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 169726962 YSQXGZLIESXTRS-PMACEKPBSA-N 468.510 3.825 5 1 JHBF COc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12 1857753282 MAORKLGCGKRRHQ-SFHVURJKSA-N 479.540 3.677 5 1 JHBF Cc1ccc(CCNC(=O)[C@@]23CN(Cc4ccccc4)C[C@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 263592156 FAVMDLIZKAPHSY-LBNVMWSVSA-N 484.556 3.867 5 3 JHBF COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC 4051113 WEODQTMZMFCQHI-ILBGXUMGSA-N 491.500 3.899 5 1 JHBF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 13681428 OUZAKSNMFLAHTK-JQVVWYNYSA-N 466.494 3.507 5 1 JHBF C[C@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 27557767 XIPXZMKXGPYUPV-CQSZACIVSA-N 479.511 3.606 5 1 JHBF CCCc1c2nc(C(=O)O)cc(S(=O)(=O)c3ccccc3)c2cc2c(=O)cc(C(=O)O)oc12 29547889 SMSHMPOQDMPODO-UHFFFAOYSA-N 467.455 3.523 5 1 JHBF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc([N+](=O)[O-])c(C)cc5[nH]4)nc3n2)cn1 587130893 QMDZSCGSXYMOIA-UHFFFAOYSA-N 467.440 3.823 5 1 JHBF COCCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4055382 LCBKKBKKCOAGBG-FPOVZHCZSA-N 477.901 3.510 5 1 JHBF O=C1COc2cc3nc(-c4ccc(Cn5cc([N+](=O)[O-])c(C(F)(F)F)n5)cc4)[nH]c3cc2N1 587117743 GBZLLKFQTFIDJN-UHFFFAOYSA-N 458.356 3.733 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@@H](n1cnc2ccccc21)C(Cl)(Cl)Cl 1857582357 LVYFERPBWQVAPX-AWEZNQCLSA-N 461.693 3.745 5 1 JHBF O=C1Nc2ccccc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1cccc([N+](=O)[O-])c1 1857586146 WKJRHDFLZCFPOW-TWZJLLKVSA-N 483.484 3.867 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Cl)c(Br)cnc2[nH]1 587264381 MTXLXGLSWZJDFH-INWYIAFRSA-N 471.655 3.724 5 1 JHBF O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)s1)Nc1nc2ccc([N+](=O)[O-])cc2[nH]1 1857759898 HHGYDDLXGAYSKL-UHFFFAOYSA-N 457.453 3.629 5 1 JHBF C[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083459 WZVMUQWRFFXSPN-QGZVFWFLSA-N 493.589 3.617 5 1 JHBF COc1cccc(NC(=O)c2cnc(N3CCN(c4ccccc4OC)CC3)c([N+](=O)[O-])c2)c1 299856072 HMSQZVWLJAKTIF-UHFFFAOYSA-N 463.494 3.586 5 1 JHBF CCOC(=O)CC[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962797 HQCBYCORQHSZGF-HRAATJIYSA-N 468.840 3.712 5 1 JHBF Cc1ccc2nc3c(cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n3Cc3ccccc3)c(=O)n2c1 1857759488 KRNAPOSKWYYBEA-IBGZPJMESA-N 463.541 3.976 5 1 JHBF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081414 HTFYBEGJQBAACO-KPFFTGBYSA-N 491.331 3.778 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1 82135350 SPBHNWIFCACSCZ-UHFFFAOYSA-N 471.558 3.557 5 1 JHBF CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc2)cc1 96167991 YZHHXFFFXALMLN-UHFFFAOYSA-N 469.479 3.998 5 1 JHBF O=c1c2ccc(Cl)cc2oc2c(OC[C@H](O)CN3CCNC[C@@H]3Cc3ccccc3)cccc12 169298198 UQJSOFQNLRYQFF-LEWJYISDSA-N 478.976 3.856 5 1 JHBF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc1 586937552 QEBRPBQAOCRCPF-JTQLQIEISA-N 453.318 3.977 5 1 JHBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCCOC 4214043 ICYYPJLMBMWVKU-LEWJYISDSA-N 451.520 3.779 5 1 JHBF CCOC(=O)C1=C(C(OCC)OCC)N=C(C)[C@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 169723445 VBGRWUJCHFGHOQ-ZWKOTPCHSA-N 462.499 3.549 5 1 JHBF COC(=O)C1=C(C)N(c2ccc([N+](=O)[O-])cc2)C(C)=C(C(=O)OC)C1c1ccc2c(c1)OCO2 96917762 PAHDJUDPECXNHZ-UHFFFAOYSA-N 466.446 3.821 5 1 JHBF Cc1cc2c(cc1C(=O)N1CCN(c3ccccc3)CC1)[n+]([O-])c1cc(Cl)c(Cl)cc1[n+]2[O-] 100902443 LKCOTIMDRSSRAV-UHFFFAOYSA-N 483.355 3.837 5 1 JHBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 587573400 BOEATJWWCIEMTM-BZGUAGMMSA-N 481.413 3.864 5 1 JHBF COc1cccc(OC)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nn1 1857539567 CJCUHUVYODOQNK-UHFFFAOYSA-N 466.475 3.693 5 1 JHBF Cc1ccc(CCNC(=O)[C@@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 263592167 JMGDCZKPKPJJOJ-LBNVMWSVSA-N 484.556 3.867 5 3 JHBF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773518 UJZYUBDMAZXQLA-WBMJQRKESA-N 471.441 3.921 5 1 JHBF CC(C)[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCc1ccccn1 82082716 WZBNEUPBSWHQHZ-LJQANCHMSA-N 454.508 3.654 5 1 JHBF CCOC(=O)c1cc(Br)c2[nH]c(COc3ccc([N+](=O)[O-])c(OC)c3)nc2c1 587262622 DKMMXGWLBXHGBJ-UHFFFAOYSA-N 450.245 3.998 5 1 JHBF C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)N1 587841119 PRHDZCGWESLHOS-ZDUSSCGKSA-N 498.374 3.711 5 1 JHBF CN1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587575303 IYCHDSGRQUJBBM-DHLKQENFSA-N 461.474 3.755 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(C)(C)NC(C)=O)c2c1 587621085 NBYOVBDUEKFSPW-UHFFFAOYSA-N 460.512 3.565 5 1 JHBF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccccc1 13813790 UVOBZAZNIFBPQV-FYYLOGMGSA-N 456.458 3.950 5 3 JHBF aggregator CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 12501358 PBCZSGKMGDDXIJ-IRLJOOIISA-N 482.540 3.845 5 1 JHBF O=C(Nc1nc2cc(CN3CCCC3=O)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1 653749314 AHRFHQHLFIQUMT-KESTWPANSA-N 477.521 3.795 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@]2(c3ccccc3-c3nc4ccccc4nc32)[C@H]1c1ccccn1 1911573695 FJQQUHPZFRBAME-CFFRGQMRSA-N 475.512 3.616 5 1 JHBF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774964 UZOAQJAKEXSIOC-DOTOQJQBSA-N 469.425 3.818 5 1 JHBF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 775103 URTCRBHMYZTYAH-BLLLJJGKSA-N 471.441 3.921 5 1 JHBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)CN(C)C 4212248 QQRPEJSHMIKFGH-UZQPLGKSSA-N 464.563 3.692 5 1 JHBF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587202119 FPYNMPYAPQOINJ-CYBMUJFWSA-N 463.244 3.676 5 1 JHBF COC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587578780 XNDFJNAMXDFLBL-NFBKMPQASA-N 451.387 3.555 5 1 JHBF CCCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-] 13878940 RYSWLDODLKPOMY-GOSISDBHSA-N 477.359 3.845 5 3 JHBF Nc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 769129 HSCJGADBCFOPRT-FYYLOGMGSA-N 494.891 3.967 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)c(CC(=O)O)c2c1 587621698 ZRYPECIMNJYAHJ-UHFFFAOYSA-N 482.474 3.575 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 1772628679 IBJDSZQAZHNGHH-UHFFFAOYSA-N 457.424 3.948 5 1 JHBF CCOC(=O)C1=C(CSc2nc3ccc([N+](=O)[O-])cc3[nH]2)N(C)C(=O)N[C@H]1c1ccccc1 1857654477 SWCCNBKDIDJPGU-IBGZPJMESA-N 467.507 3.777 5 1 JHBF COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@H](C)[C@H](C)[C@H]4C)cc4c(=O)oc1c2c34 2356461663 OYBJAKYPNKQOJP-JGHXBQFFSA-N 456.447 3.857 5 1 JHBF CCCCCC(=O)OC[C@@H](CC[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC 12503941 BRTDPJPTKQNAET-LJQANCHMSA-O 452.549 3.900 5 1 JHBF in-vivo COCCOc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)cc1[N+](=O)[O-] 587266495 YYWHVRYNFSZAEJ-UHFFFAOYSA-N 498.517 3.973 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3cccnc3)c2c1 587620741 GDVTWXGJTBVRMR-UHFFFAOYSA-N 466.475 3.820 5 1 JHBF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](CCC2OCCCO2)(c2ccc([N+](=O)[O-])cc2)N1 962622157 ADPLQLDRTMVGBP-SIKLNZKXSA-N 496.438 3.879 5 1 JHBF O=c1nc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)sc2ccc(C(F)(F)F)cc12 1772593589 UDJRIIAWIMGTQD-UHFFFAOYSA-N 450.442 3.906 5 1 JHBF COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)ccc1O 13381023 WOYNOOIIEKNLEF-UGKGYDQZSA-N 466.442 3.551 5 1 JHBF biogenic CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(N2CCOCC2)nc1 14970362 JNULEICLWFEONX-UHFFFAOYSA-N 460.509 3.717 5 1 JHBF C[C@@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169341551 QBVZCTSBGXCJKI-JAPHVTHTSA-N 488.382 3.902 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1C[C@H](c1cccc(Br)c1)N(C)C 587939717 KPZXUEDCWAEDFN-QGZVFWFLSA-N 478.347 3.751 5 1 JHBF COc1cccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1 253995022 JGLYKVTXONJOFT-RPLLCQBOSA-N 486.528 3.525 5 3 JHBF aggregator COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC 4053545 MGMOONIQVBQTIR-OPHFCASCSA-N 491.500 3.554 5 1 JHBF O=C(OCCc1ccccn1)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 82081613 OMSDTQGKDKAXEZ-MRXNPFEDSA-N 466.519 3.751 5 1 JHBF COc1ccc(Cl)c2c1CCN[C@@]2(COc1ccccc1C(N)=O)c1cccc([N+](=O)[O-])c1 963269004 CYNJQYRMCCZFBD-DEOSSOPVSA-N 467.909 3.824 5 1 JHBF COC(=O)c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1 1550716 VIXZBRNAXCGCCC-UHFFFAOYSA-N 480.385 3.822 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3cnc(C)c3C)c2c1 587621783 ZSXNZGSBKCQDQY-UHFFFAOYSA-N 455.496 3.996 5 1 JHBF NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 15937472 DLEWAQNKEPSAIH-XMMPIXPASA-N 489.576 3.531 5 3 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1cccc([N+](=O)[O-])c1 82135357 GGVBCKIKKFLNAM-UHFFFAOYSA-N 485.585 3.803 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)CN(C)C 4212250 QQRPEJSHMIKFGH-RXYZOABWSA-N 464.563 3.692 5 1 JHBF C[N+]1(C)CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 40422436 MRHIFZVSCXGDSL-UHFFFAOYSA-O 458.582 3.904 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@H]1C[N+](=O)[O-] 587263768 OIFYFTOMORELHI-JEZHCXPESA-N 450.211 3.885 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Cl)c2[nH]1 587265733 WWDLBYKITCTEQB-KGFZYKRKSA-N 471.655 3.724 5 1 JHBF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080975 NUMNCCNZMITYFW-NRFANRHFSA-N 496.589 3.944 5 1 JHBF Cc1cc(N)c2c(c1)C(=O)C[C@](CN1C(=O)c3ccccc3C1=O)(c1ccccc1[N+](=O)[O-])O2 587391378 WHDOICMQODTTOV-VWLOTQADSA-N 457.442 3.642 5 1 JHBF O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(-c2ccccn2)n1CCC(F)(F)F 71340954 NIEKJBWODUCWMK-UHFFFAOYSA-N 482.806 3.780 5 1 JHBF CC(C)CN(C)c1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2cccc([N+](=O)[O-])c2)n1 82135262 VFYBFBCAHRJYSO-UHFFFAOYSA-N 463.494 3.803 5 1 JHBF CC1=C(C(=O)Nc2cc(C)on2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2cc(C)on2)=C(C)N1 96940467 SFJYOKOKRPQQCY-UHFFFAOYSA-N 478.465 3.700 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2ccc(F)c(Br)c21 587744856 GFMZEOWLMOYJNP-YBTHPKLGSA-N 465.275 3.672 5 1 JHBF COC(=O)[C@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@H](C)Cc2cc(Br)c(F)cc21 587747611 PAKRZIQWHRXQDZ-BIBXISHDSA-N 465.275 3.672 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O[C@H](C)C(=O)O 587576230 NONKRNBQPISUKM-BTPUUTEISA-N 481.413 3.864 5 1 JHBF COC(=O)COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587747738 PWJGGLKWZFWXTI-GIGQVBGESA-N 453.264 3.672 5 1 JHBF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1 586930354 KINLGQYYGBEBCF-UHFFFAOYSA-N 453.318 3.931 5 1 JHBF Nc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 769131 HSCJGADBCFOPRT-GGAORHGYSA-N 494.891 3.967 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(N)cc3)c(CC(=O)O)c2c1 587621608 WVUJCZYHKGIEND-UHFFFAOYSA-N 496.501 3.762 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@H]1O 2356338478 YOELNZYRZIJSGB-OKZBKGNYSA-N 498.539 3.551 5 1 JHBF COc1ccc(C(=O)c2[nH]c3ccccc3c2Nc2nc(N3CCOCC3)ncc2[N+](=O)[O-])cc1 1772614262 OKZOZUVQQDQLLD-UHFFFAOYSA-N 474.477 3.686 5 1 JHBF O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1 40976849 FJPFCHXUQDXGEX-UHFFFAOYSA-N 482.434 3.552 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1cc(Br)cnc1Br 587939011 ANJKOGZDXUUAMU-UHFFFAOYSA-N 487.108 3.595 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@H](C)CN(C)C 770485 GHNZDIDPRKGLRG-VQUVXCFPSA-N 474.945 3.805 5 1 JHBF O=C(N[C@@H]1COc2nc([N+](=O)[O-])cn2C1)OCc1ccc(-c2ccc(C(F)(F)F)nc2)cc1 73198636 NYFOBZAISSWDDU-HNNXBMFYSA-N 463.372 3.560 5 1 JHBF COc1cc2c3c(c1)O[C@@]1(c4cccc([N+](=O)[O-])c4C(=O)c4cccc([N+](=O)[O-])c41)[C@@H](C2)C3=O 587431310 NNRWUYLBIDGDMO-OWJWWREXSA-N 458.382 3.747 5 1 JHBF O=C(NCc1ccccc1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 59837283 LAEJUFUJAZTSIG-BVAGGSTKSA-N 456.502 3.516 5 3 JHBF aggregator CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 775104 URTCRBHMYZTYAH-WBMJQRKESA-N 471.441 3.921 5 1 JHBF CC(=O)N1CCC2(CC1)Oc1c(I)cc(C(C)(C)C)cc1C[N+]2(C)C 39318374 AQDFFMSCJNCOGT-UHFFFAOYSA-N 457.376 3.896 5 1 JHBF CCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4041592 JWHCWJZNGFTMHP-GGAORHGYSA-N 470.526 3.686 5 1 JHBF COC(=O)[C@@H]1CCCN1C(=O)c1cc2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 103202474 CEQLIBULRFOAFZ-IBGZPJMESA-N 453.491 3.805 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)Cn3cc(Cl)c([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 587666403 XYTGPQPXXZZYOF-UHFFFAOYSA-N 496.911 3.714 5 1 JHBF O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2c(I)cnc(Cl)c2[nH]1 587268738 CNPJFIICUSHNPJ-UHFFFAOYSA-N 458.599 3.516 5 1 JHBF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 587265049 LCKHIVJBMRMCNT-LBPRGKRZSA-N 462.488 3.631 5 1 JHBF O=C(NCCCC[C@@H](CO)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)OCc1ccccc1 82085030 JXAJCMDCTYXTOY-SFHVURJKSA-N 498.561 3.906 5 1 JHBF Cc1csc([C@](O)(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)C(F)(F)F)n1 587094170 LLXMQMRBZRNLDC-CYBMUJFWSA-N 451.224 3.991 5 1 JHBF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc([N+](=O)[O-])c(F)cc5[nH]4)nc3n2)cn1 587128108 GSOVHEPYSINHLF-UHFFFAOYSA-N 471.403 3.654 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4cc(Br)c(F)cc4[nH]3)CC2)ccc1[N+](=O)[O-] 587262882 GUKAOZXUMMIWCW-UHFFFAOYSA-N 462.279 3.856 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587667105 GVJPFJGVVFFKSA-MRXNPFEDSA-N 490.520 3.930 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)c(=O)c3ccccc23)c(O)c1 587667194 ILLGVXJHOSTFIX-MRXNPFEDSA-N 490.520 3.930 5 1 JHBF Nc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4037578 HSCJGADBCFOPRT-GMAHTHKFSA-N 494.891 3.967 5 1 JHBF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4045183 MTEVOAXROPLKLQ-OKQKXCLKSA-N 488.972 3.929 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152367 GHNZDIDPRKGLRG-PRPYNDMISA-N 474.945 3.805 5 1 JHBF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 169726963 YSQXGZLIESXTRS-WOJBJXKFSA-N 468.510 3.825 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3nccc(C)n3)c2c1 587621734 YTBDTMDUFCHMKU-UHFFFAOYSA-N 496.505 3.545 5 1 JHBF CN1CCN(CCOc2ccc(Cl)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1 95583163 QMVUHHNZLJOYBY-UHFFFAOYSA-N 453.326 3.780 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587261316 AXESVASYAJZRTG-HNNXBMFYSA-N 454.483 3.655 5 1 JHBF O=C(NCc1ccccc1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 59818400 BYZMBNJALWXFPP-BVAGGSTKSA-N 456.502 3.516 5 3 JHBF Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCO3 5741475 CUTDYCXVBYTFSA-UHFFFAOYSA-N 459.564 3.899 5 1 JHBF C[N+](C)(CCCCCCCCCC[N+](C)(C)[B@@H-](Br)C#N)[B@@H-](Br)C#N 253669795 VLTWJLUXTCXARF-QZTJIDSGSA-N 463.908 3.616 5 1 JHBF COc1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)c(OC)c([N+](=O)[O-])c1 587261084 SGHOLJGLDWDLHR-UHFFFAOYSA-N 460.615 3.808 5 1 JHBF CN[C@H]1C[C@H]2O[C@@](OC)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356584362 CGPUWJWCVCFERF-LCWSOADTSA-N 482.540 3.938 5 1 JHBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 49785361 WGBGXHMGSAULRA-QFIPXVFZSA-N 452.463 3.755 5 1 JHBF COc1cccc2cc3c(nc12)[C@](C)([C@@H](C)n1cnc(Sc2ncccc2[N+](=O)[O-])n1)NCC3 963070247 SOPYHEUWHZCAKA-FATZIPQQSA-N 477.550 3.911 5 1 JHBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216359 JKIREANFRDAVBL-DQLDELGASA-N 464.950 3.999 5 1 JHBF Cc1n(CCC(C(N)=O)(c2ccccc2)c2ccccc2)cc[n+]1Cc1ccc([N+](=O)[O-])cc1 26822959 WSHWFOZEDOMOJY-UHFFFAOYSA-O 455.538 3.902 5 1 JHBF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc([N+](=O)[O-])cc1)NC[C@H]1CCCO1 100705973 UJWLFWWRXQLNTQ-MRXNPFEDSA-N 479.518 3.526 5 1 JHBF COc1cc(Br)cc(C=O)c1OCc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586980068 HJLJPDZDUURZNV-UHFFFAOYSA-N 451.189 3.542 5 1 JHBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2c(Br)cnc(Br)c2[nH]1 587118074 ZYEVTWQKLZMDKB-UHFFFAOYSA-N 484.030 3.963 5 1 JHBF O=[N+]([O-])c1cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2cc1[N+](=O)[O-] 587155353 FJGRLQSSDOIHEH-UHFFFAOYSA-N 457.399 3.986 5 1 JHBF O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)c1 43077219 PQTZELIXLXRZKD-QFIPXVFZSA-N 466.563 3.976 5 1 JHBF CC(=O)N1CCN(C(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2cccc([N+](=O)[O-])c2)CC1 82135521 NUMKIVSPFYAYJS-UHFFFAOYSA-N 494.939 3.622 5 1 JHBF COc1ccc(-c2cn3nc(-c4ccc(N5CCN(C)CC5)c([N+](=O)[O-])c4)sc3n2)cc1 103230617 CJNHNDJDXZGVPM-UHFFFAOYSA-N 450.524 3.793 5 1 JHBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2c(N)c(C(=O)O)cc([N+](=O)[O-])c21 587469806 GAFYNKOAMPQBDS-SANMLTNESA-N 488.452 3.987 5 1 JHBF O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1 772280 XIJOZEAMPHWIIS-HKUYNNGSSA-N 450.278 3.852 5 1 JHBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC 775249 XZIFESTVYRSSQR-UHFFFAOYSA-N 473.457 3.821 5 1 JHBF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587120798 GQJLLWDATQBPLE-UHFFFAOYSA-N 485.220 3.658 5 1 JHBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1)OCc1ccccc1 587201772 CELWIWBQJBKEIW-HXUWFJFHSA-N 475.461 3.967 5 1 JHBF O=C1OC[C@]2(O)Nc3c(c4cccnc4c4ncccc34)[C@@H](c3ccc4c(c3)OC(F)(F)O4)[C@@H]12 653689980 JGUMESRLPLAZNG-WLENULPWSA-N 463.396 3.524 5 1 JHBF C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CC(=O)O[C@@H]1C[C@@H]3CC[C@H](C1)[N+]3(C)C)c1ccccc1)C2 103097146 ZLZANBKCSACRHV-UGTJESHTSA-N 470.654 3.786 5 1 JHBF O=C(c1ccccc1F)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 299865813 UOYXQIQUIGAKMY-UHFFFAOYSA-N 482.415 3.685 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1 587867877 DLKOBKZNKSBRKU-UHFFFAOYSA-N 488.382 3.802 5 1 JHBF C[C@](O)(COc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1857580891 CXNMQZYJOXAGPQ-HNNXBMFYSA-N 453.295 3.796 5 1 JHBF O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(CN3CCOCC3)nn12 1857603925 QAQUWOPMUFJNDB-UHFFFAOYSA-N 465.897 3.750 5 1 JHBF CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN[C@@H](C(=O)N(C)C)C2)cc1[N+](=O)[O-] 13863823 ACJAZSQRMWXCLM-ZAHGZRRWSA-N 482.606 3.771 5 1 JHBF CO[C@@H]1[C@H]2CO[C@@H]1[C@H]1[C@@H](O2)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4=O 28762624 GCSXVDLLUWXSDA-SFSUPHRBSA-N 465.465 3.652 5 1 JHBF C[C@]12CC[C@@H]3c4ccc(OCCn5cnc6c(N)ncnc65)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O 29396810 RJBZDWOHKVHYFY-LEUODAHVSA-N 476.537 3.821 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N+](C)(Cc2ccccc2Cl)CCO1 34402804 KXADVFBULSVGRW-CJKOFORZSA-O 453.390 3.750 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(OC(=O)c3ccccc3N)c2c1 587621706 XUNXHSSKEWKLQT-UHFFFAOYSA-N 496.501 3.995 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@]2(c3ccccc3-c3nc4ccccc4nc32)[C@H]1c1ccco1 1911571281 DJLIRQMAHYBORP-LFSKCEFNSA-N 464.485 3.814 5 1 JHBF Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@H](CCCCN)C(N)=O)no2)cc1 29558578 YWILPMLYUCJMHH-JOCHJYFZSA-N 451.527 3.543 5 1 JHBF O=C([C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1 768807 YTUCJLUQHZUNLM-HKUYNNGSSA-N 450.278 3.852 5 1 JHBF COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O 29407017 DTVKEHIRQHDEEO-FUPPJEDESA-N 488.928 3.850 5 1 JHBF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 775102 URTCRBHMYZTYAH-MLGOLLRUSA-N 471.441 3.921 5 1 JHBF CC(=O)O[C@@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@@]4(C)O)[nH]3 14767894 ACEUAOKAOJEZQZ-IZZNHLLZSA-N 472.501 3.683 5 1 JHBF biogenic CCN(CC)C(=O)c1c2nc3c(C(=O)N(CC)CC)c4nc(C)oc4c(C)c3oc-2c(C)c(=O)c1N 27713578 MOUFITOGSCDDCP-UHFFFAOYSA-N 493.564 3.905 5 1 JHBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cncc([N+](=O)[O-])c3[nH]2)CC1 586926643 SFNMVPLQNVBSSZ-UHFFFAOYSA-N 487.538 3.706 5 1 JHBF COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)[C@@H](N)CCCCN)ccc32)cc(OC)c1 64539365 SZAFSJJQCBGVLU-DEOSSOPVSA-N 488.588 3.615 5 1 JHBF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085739 FZAWUKRDLZZSBS-UHFFFAOYSA-N 475.615 3.809 5 1 JHBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587265038 ROVLMHRYIRKDFV-INIZCTEOSA-N 487.925 3.873 5 1 JHBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587266953 QPUXTEPLPLAZIH-QMMMGPOBSA-N 459.362 3.846 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1O[C@@H](C)C(=O)O 587747900 QUZGBMFTABYYPN-RAALSFIWSA-N 483.290 3.981 5 1 JHBF CC[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)CC1 653807549 MMJSSDAOQCLRHS-KRWDZBQOSA-N 470.584 3.574 5 1 JHBF CCCCOCCCNC(=O)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(C)C 82081926 AURKUPCZNSXGLK-LJQANCHMSA-N 462.572 3.796 5 1 JHBF COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NCc3ccccc3)n2)cc1[N+](=O)[O-] 82192254 SSJJVOIOCBXKQW-SFHVURJKSA-N 478.534 3.790 5 1 JHBF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 586946507 LOBJJYUWWOYRRH-MRXNPFEDSA-N 459.531 3.784 5 1 JHBF CCCCNC(=O)[C@@H]1C(c2ccccc2OCC)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4152685 JVDATTRZXFFCBJ-IRLDBZIGSA-N 455.467 3.730 5 1 JHBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc([N+](=O)[O-])c4[nH]2)cn3C2CC2)C1 587172529 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CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1 586948434 IMQIQXOTBHNEFI-UHFFFAOYSA-N 499.505 3.750 5 1 JHBF CC(C)(C)OC(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 96910806 FGYNQFQQNOVUPR-UHFFFAOYSA-N 460.434 3.641 5 1 JHBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCC(=O)O 587749082 WYWKKMJRSFUIHP-UGZDLDLSSA-N 469.263 3.592 5 1 JHBF CCOC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188418 WLWRKBIDOVXIPG-AUUYWEPGSA-N 472.803 3.673 5 1 JHBF C[N+](C)(CCCCCCCCCC[N+](C)(C)[BH-](Br)C#N)[BH-](Br)C#N 195319114 VLTWJLUXTCXARF-UHFFFAOYSA-N 463.908 3.616 5 1 JHBF COc1ccc2c(c1)c(=O)c(C(=O)Nc1nc3ccccc3s1)cn2CCCCCC(=O)NO 138965621 UTTRAIILHMTWLY-UHFFFAOYSA-N 480.546 3.938 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(I)cnc2[nH]1 587262846 IJKDXCGGQRDVHI-SECBINFHSA-N 482.234 3.822 5 1 JHBF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccc([N+](=O)[O-])cc1)c1ccccn1 653858709 SDVWJOULZMSBSK-JOCHJYFZSA-N 455.478 3.609 5 1 JHBF CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3COC(=O)C3=C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12 1857633246 SGOUSTXCSCZUBQ-ABPIBVIQSA-N 457.479 3.609 5 1 JHBF Cc1csc([C@@](O)(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)C(F)(F)F)n1 587094171 LLXMQMRBZRNLDC-ZDUSSCGKSA-N 451.224 3.991 5 1 JHBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2c([N+](=O)[O-])cc(C(=O)O)c(N)c21 587470847 MPTZGADZEWYPDB-AREMUKBSSA-N 488.452 3.987 5 1 JHBF COC(=O)c1cc2nc(C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2c(F)c1Nc1ccccc1 587266238 ZFKJZZJYVOYBHG-NOLJZWGESA-N 454.458 3.893 5 1 JHBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 587573406 BOEATJWWCIEMTM-HIDBYJOQSA-N 481.413 3.864 5 1 JHBF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc([N+](=O)[O-])cc3s2)CC1 653799972 PNYNNRMTTNCEBJ-QGZVFWFLSA-N 470.584 3.574 5 1 JHBF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 768805 UKJHUFUYNSOSSM-SCWSEQNSSA-N 491.331 3.730 5 1 JHBF O=C(N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1[N+](=O)[O-] 13443092 IDXIPPHRRFMNPW-QFIPXVFZSA-N 484.468 3.821 5 1 JHBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2 43120341 FNCPMQXFTDUKKI-JWQCQUIFSA-N 461.470 3.780 5 1 JHBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCNC(C)=O)nc1-c1cccc([N+](=O)[O-])c1 82135483 GLNSCTKIVOSZLX-UHFFFAOYSA-N 476.537 3.571 5 1 JHBF O=C(c1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1)N1CCN(CCO)CC1 587271519 DVZBGVQNGVFCBG-UHFFFAOYSA-N 487.516 3.681 5 1 JHBF Cc1ncc([N+](=O)[O-])n1C[C@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2Cl)CC1 1772582804 GRZNPTWAODNNCX-ZDUSSCGKSA-N 490.438 3.608 5 1 JHBF COc1ccc(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 299865782 UNDGZOPLLKXXNW-UHFFFAOYSA-N 494.451 3.555 5 1 JHBF O=C1CSC[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)N1 587043790 MZBVQBDFDNDVRN-LJQANCHMSA-N 487.493 3.749 5 1 JHBF CCOC(=O)C1CCN(c2ccc([C@H]3Oc4cc(OC)cc5c4C(=O)[C@H]3C5)cc2[N+](=O)[O-])CC1 587432728 LHRIQSIVLVBUBA-HOYKHHGWSA-N 466.490 3.872 5 1 JHBF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4054824 BDPYDTMOIHAWBE-IFMALSPDSA-N 488.928 3.527 5 1 JHBF O=C1O[C@](CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/c1ccc(C(F)(F)F)cc1 40895905 BVAXNTPKHDOQQH-TXRMIHFUSA-N 451.353 3.532 5 1 JHBF COC(=O)C1=C(C)N(c2ccccc2[N+](=O)[O-])C(C)=C(C(=O)OC)C1c1ccc2c(c1)OCO2 96917955 GNQVFDYAINLUMU-UHFFFAOYSA-N 466.446 3.821 5 1 JHBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587749874 ZWCLBGPUKWLUPJ-LRTDBIEQSA-N 463.351 3.872 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587261649 DCEPWJWLZFAWSV-DQYPLSBCSA-N 476.942 3.678 5 1 JHBF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773519 UJZYUBDMAZXQLA-LRDDRELGSA-N 471.441 3.921 5 1 JHBF CC[C@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208023 ITTFXWNYMDQVBY-NSONIHRFSA-N 489.912 3.592 5 1 JHBF CC(=O)O[C@@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@]4(C)O)cc3C 38565003 OOIVFTQIDBCWSW-CLJLJLNGSA-N 472.501 3.683 5 1 JHBF biogenic COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2 43122137 ZRUHVLRFQLKHGW-JWQCQUIFSA-N 461.470 3.780 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586948512 JFDYGZTZBOOUSY-UHFFFAOYSA-N 479.518 3.949 5 1 JHBF Cc1ccc(CCNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 61695568 FAVMDLIZKAPHSY-LEAFIULHSA-N 484.556 3.867 5 3 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2c(C)nc3ccc(Br)cn23)n1 28640932 VGMSSYQSLJPZJI-UHFFFAOYSA-N 476.312 3.722 5 1 JHBF O=c1c2cnc3ccccc3c2ncn1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 72105559 KAKXZGCXRHGJOI-UHFFFAOYSA-N 453.468 3.786 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccsc2CCN1Cc1cccn1C 962368651 BGARPGGHPVANCP-QHCPKHFHSA-N 453.520 3.694 5 1 JHBF COCCCNC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 2480426 OJQFNRUBHKRSPW-UHFFFAOYSA-N 471.466 3.709 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@@H](c2cnn3ccc(Br)cc23)C1 103299221 KCXDKVAJZGKNIR-CQSZACIVSA-N 479.356 3.882 5 1 JHBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NC[C@H](O)CC 4212370 QLEWKKLNBRLLBR-XMDBHEJHSA-N 451.520 3.513 5 1 JHBF CN1CCN(C(=O)Oc2ccc(Cl)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1 95573371 KMIPTXMZWPXJEI-UHFFFAOYSA-N 453.282 3.900 5 1 JHBF Cc1c(Br)ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c12 587263538 BSTMUUGBUJDIEG-XXFAHNHDSA-N 450.249 3.984 5 1 JHBF COC(=O)COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587578787 XNDFJNAMXDFLBL-NZQKXSOJSA-N 451.387 3.555 5 1 JHBF C[C@@]1(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172678 COGUVJGVCAWYFG-GHTZIAJQSA-N 499.873 3.966 5 1 JHBF CC(=O)N1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 82219626 RARAPGZKLZXYFZ-UHFFFAOYSA-N 460.519 3.997 5 1 JHBF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586947127 UCIWGYVWGUYOBF-INIZCTEOSA-N 459.531 3.784 5 1 JHBF CN1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587575305 IYCHDSGRQUJBBM-RDGATRHJSA-N 461.474 3.755 5 1 JHBF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3cc([N+](=O)[O-])ccc23)c1C(=O)OCC 587646246 YDBIRHYQOLDURK-UHFFFAOYSA-N 467.413 3.816 5 1 JHBF COC(=O)c1ccc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c([N+](=O)[O-])c1 963157366 PPUWBRWIUYLFQS-HSZRJFAPSA-N 491.500 3.769 5 1 JHBF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 82134771 LHPVBRVAIICONT-SLWXAUBPSA-N 465.554 3.689 5 1 JHBF O=C(NCc1ccc2c(c1)CN(C(=O)C1CCCCC1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857651894 RIITUVSJDZYEKL-UHFFFAOYSA-N 452.467 3.856 5 1 JHBF CC(=O)Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1 13580654 UREVCBHMCDVYLI-UHFFFAOYSA-N 479.401 3.994 5 1 JHBF 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CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)[C@@H]1c1ncc([N+](=O)[O-])n1C 40392318 GTPYCDWSOAOISZ-HSZRJFAPSA-N 495.580 3.608 5 1 JHBF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCC(F)(F)F)n2)cc1[N+](=O)[O-] 82195390 DIGWKXJDBNTVHH-NSHDSACASA-N 464.491 3.939 5 1 JHBF O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3cccnc3S(=O)(=O)C(F)(F)F)nc12 587127530 VSFPYQKWDJTUGY-UHFFFAOYSA-N 451.180 3.589 5 1 JHBF Cc1cc(Cc2ccc(F)cc2)c(=O)n(CC(=O)Nc2ccc(Br)cc2[N+](=O)[O-])n1 1857607944 JKWPFDFOZUAWQF-UHFFFAOYSA-N 475.274 3.591 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCCOC 4153379 LKOCVABGPCYOAB-CTNGQTDRSA-N 461.902 3.891 5 1 JHBF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 13681430 OUZAKSNMFLAHTK-NNMXDRDESA-N 466.494 3.507 5 1 JHBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])cc1OCC(=O)O 587748752 YEQZNEUKFJXXLU-ZRNGKTOUSA-N 469.263 3.592 5 1 JHBF O=[N+]([O-])c1ccccc1NC(=S)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1 43019966 HYQMMFAEGAPILY-FQEVSTJZSA-N 466.563 3.976 5 1 JHBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 587573403 BOEATJWWCIEMTM-DNKSNICWSA-N 481.413 3.864 5 1 JHBF COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@H](C)[C@H](C)[C@@H]4C)cc4c(=O)oc1c2c34 2356461665 OYBJAKYPNKQOJP-RVZRRPKZSA-N 456.447 3.857 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](C)CN(C)C 4152365 GHNZDIDPRKGLRG-OTPBECDQSA-N 474.945 3.805 5 1 JHBF CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1 150584635 CSVQINCYMZVHDD-UHFFFAOYSA-N 453.495 3.563 5 1 JHBF CO[C@H]1[C@H](N)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356795234 LSUPPPFXULBCSG-BKQXGIMYSA-N 466.497 3.734 5 1 JHBF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 110846698 BFKXSXMCHJRQBQ-DLBZAZTESA-N 497.485 3.594 5 1 JHBF O=C(O)c1cc2[nH]c(C3(O)CCOCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586914196 WHJBGSQXMWJSNG-UHFFFAOYSA-N 472.453 3.843 5 1 JHBF 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COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCCC[C@@H]3C[C@@H]2C1(C)C 2356857320 RFULODNZOBWCJP-LOXUJURGSA-N 481.593 3.964 5 1 JHBF O=C(CCN1CCCC1)Nc1ccc2[nH]c3ccc(NC(=O)CCN4CCCC4)cc3c(=O)c2c1 28392080 ZHGPGIWKJBAJMP-UHFFFAOYSA-N 475.593 3.530 5 1 JHBF COc1cc([C@@H]2c3cc4nc5ccccc5nc4cc3[C@H](O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC 29208603 LIKPPSCJUJVBQG-RGWZMNCVSA-N 472.497 3.777 5 1 JHBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc([N+](=O)[O-])c3[nH]2)C[C@@H](C)O1 586970381 YXEOVYUNUYRLGO-BETUJISGSA-N 451.512 3.715 5 1 JHBF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2cccc(OCn3cc([N+](=O)[O-])cn3)c2)N1 962707867 YRRLJDHPIFOOBI-RBUKOAKNSA-N 480.374 3.674 5 1 JHBF CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2ccc(C)c(Cl)c2)n1 40943366 ACBIPOZTZXTKMQ-UHFFFAOYSA-N 451.984 3.900 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1C[C@@H](c1cccc(Br)c1)N(C)C 587939713 KPZXUEDCWAEDFN-KRWDZBQOSA-N 478.347 3.751 5 1 JHBF COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC 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C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263998 PZPBRSPDVCHWRE-VGMNWLOBSA-N 450.211 3.885 5 1 JHBF COCCOc1ccc(-c2nc3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[nH]2)cc1[N+](=O)[O-] 587266468 YKXBWXZNUKQSKI-UHFFFAOYSA-N 498.517 3.973 5 1 JHBF Cc1nn([C@@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1[N+](=O)[O-] 587655835 BPLVREGENGTLLT-ZDUSSCGKSA-N 453.405 3.965 5 1 JHBF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773517 UJZYUBDMAZXQLA-BLLLJJGKSA-N 471.441 3.921 5 1 JHBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCC(C)(C)CO)cc1 774231 PHMUBGSRMLJNHM-UHFFFAOYSA-N 485.493 3.691 5 1 JHBF O=[N+]([O-])c1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2cc1[N+](=O)[O-] 587170989 WPWXRSCWFUXUGE-UHFFFAOYSA-N 457.399 3.986 5 1 JHBF COCCOc1ccc(-c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 587266030 UHOWXYFKXSZNKL-UHFFFAOYSA-N 450.245 3.712 5 1 JHBF CC/N=c1/cc2oc3cc(NCCC(=O)N[C@H](C)C(=O)OC)c4ccccc4c3nc-2cc1C 29057754 NMWYRUOSJGDZSE-GYRQNLHBSA-N 460.534 3.795 5 1 JHBF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@@H](NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])CC1 621432723 KKFPNSOATGCIKE-CALCHBBNSA-N 496.347 3.903 5 1 JHBF Cn1cc(-c2ccc(C[C@@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C(F)(F)F)n1 1857762999 LIWVBWDKFAHXKK-LJQANCHMSA-N 458.400 3.871 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+]([O-])(Cc2ccccc2Cl)CCO1 253683921 IRGLELJVONQZOY-HAWMADMCSA-N 454.354 3.618 5 1 JHBF Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587274227 HMZWYMITBIVTRF-UHFFFAOYSA-N 466.401 3.691 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCCC1 4211997 MENKUXJNSFLDET-GOTSBHOMSA-N 474.558 3.940 5 1 JHBF Cc1c(I)cnn1[C@H](C)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587181748 BMARJHIFDBFWBF-SSDOTTSWSA-N 476.072 3.952 5 1 JHBF CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587389276 KDTINYJZCPVESI-JOCHJYFZSA-N 453.495 3.971 5 1 JHBF CCN(CC)CC(=O)Nc1ccc2oc3ccc(NC(=O)CN(CC)CC)cc3c(=O)c2c1 653790386 FACWENOFVZGMDG-UHFFFAOYSA-N 452.555 3.507 5 1 JHBF CCOc1ccc(-c2nn(C(=O)c3nn(CC)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587670409 XKLMSVPUYVZXCS-UHFFFAOYSA-N 477.477 3.674 5 1 JHBF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774075 SIYGKLNOYBSMOS-CXAGYDPISA-N 483.477 3.791 5 1 JHBF Cc1cc(C)c(/C=C(\C(=O)Nc2ccc(N(CCO)CCO)cc2)c2ccccc2[N+](=O)[O-])[nH]1 1857545106 UCTJHZYFMNWLOG-JWGURIENSA-N 464.522 3.510 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549695 AXGSZSMUDFDNJS-MHWRTBLVSA-N 499.523 3.914 5 1 JHBF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 775105 URTCRBHMYZTYAH-LRDDRELGSA-N 471.441 3.921 5 1 JHBF O=C(CCCCCCCCCCCn1ccnc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 40894557 DATQZHANLBWUOO-ISKFKSNPSA-N 460.575 3.903 5 1 JHBF O=C(c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCOCC1 82135003 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O=[N+]([O-])c1ccc(N2[C@H](O)C[C@@H](c3ccccc3)N2[C@H](c2ccco2)N2CCOCC2)c([N+](=O)[O-])c1 1772655881 RLSXGUYZEQUXSX-TUACAJSNSA-N 495.492 3.614 5 1 JHBF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCN3CCCCC3)[nH]c3ccc([N+](=O)[O-])cc23)c1 71296808 BAWOOMZYWPDRIV-UHFFFAOYSA-N 470.551 3.699 5 1 JHBF COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1 38143477 KPDKBFXZOBZXDL-UHFFFAOYSA-N 453.476 3.607 5 1 JHBF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4077003 UKJHUFUYNSOSSM-LRQRDZAKSA-N 491.331 3.730 5 1 JHBF CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-] 13560020 YTOWYJCAAROULL-UHFFFAOYSA-N 452.489 3.939 5 1 JHBF CN[C@H]1C[C@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 100303310 PBCZSGKMGDDXIJ-WHVKPOHVSA-N 482.540 3.845 5 1 JHBF in-vitro COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(NCCC(N)=O)ncc12 199792403 KSVVXSXTMVQQMY-UHFFFAOYSA-N 450.886 3.649 5 1 JHBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4nc(Br)c[nH]c-4n3)cc2)nc1C(F)(F)F 587118593 PQGAXMGXYXFXNF-UHFFFAOYSA-N 468.193 3.906 5 1 JHBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587218126 HAPFDIPTIUWEAU-OAHLLOKOSA-N 455.471 3.956 5 1 JHBF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175750 XQWZSCAVUJBFBU-NBPAUJCUSA-N 453.543 3.911 5 1 JHBF O=[N+]([O-])c1cc(Br)cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587111154 BBWMOGOTNZIDSG-UHFFFAOYSA-N 468.193 3.954 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)C(C)(C)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587667154 HWOVTMPJKZUSTA-UHFFFAOYSA-N 490.520 3.796 5 1 JHBF COc1ccc2c(c1)oc(=O)c1ccc(O[C@H]3c4cc(OC)c(OC)cc4O[C@@H]3CO)c(OC)c12 2356487546 DNEDJIQYADSUQB-VWNXMTODSA-N 480.469 3.854 5 1 JHBF COc1cccc(CN(CC[N+]2(C)CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)nc3n2C)c1 73196400 DBIVXVCVFWAGCX-UHFFFAOYSA-O 473.601 3.855 5 1 JHBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2c(I)cnc(Cl)c2[nH]1 587118540 RBXYGNOODYTOFW-UHFFFAOYSA-N 486.579 3.696 5 1 JHBF COc1cccc2cc3c(nc12)[C@@](C)([C@H](C)n1cnc(Sc2ncccc2[N+](=O)[O-])n1)NCC3 963070249 SOPYHEUWHZCAKA-LFVRLGFBSA-N 477.550 3.911 5 1 JHBF CC(C)c1ccc2nc3ccc(S(=O)(=O)NCCCCc4cccnc4)cn3c(=O)c2c1 27525404 CUWDEWBTCUPBBR-UHFFFAOYSA-N 450.564 3.667 5 1 JHBF COc1cc2c(cc1OC)[C@@]13CC[N+]4(Cc5ccccc5)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34 43911237 XFMQETLKDRNYRE-QIBSSCBHSA-N 485.604 3.825 5 1 JHBF in-vitro CC(C)c1nn(C)c2c1[C@@](c1ccc([N+](=O)[O-])cc1)(c1ccc(C3OCCO3)s1)NCC2 962915219 URONXPFDOWQHBJ-HSZRJFAPSA-N 454.552 3.996 5 1 JHBF COC(=O)c1cccc2nc3c([C@@H](O)[C@H](CCCCC(C)(C)O)C(=O)OC)cccc3nc12 2356576021 KQTCMUKPBNRTMJ-HTAPYJJXSA-N 454.523 3.724 5 1 JHBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043646 UPOHNGRGWOVJHL-ZVXPMLRVSA-N 486.956 3.826 5 1 JHBF COc1cccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)c1 169337272 HMBRHTYEQJAROZ-HJWRWDBZSA-N 451.435 3.599 5 1 JHBF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 586945816 LXCGCFCYAAZVSQ-LBPRGKRZSA-N 450.904 3.557 5 1 JHBF CCOC(=O)c1cc(Br)c2[nH]c(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)nc2c1 587269204 IJCNNBKPQJZLSS-UHFFFAOYSA-N 457.244 3.658 5 1 JHBF COC(=O)c1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c([N+](=O)[O-])c1 963152967 KBCQHJFFFWMKHN-XMMPIXPASA-N 491.500 3.769 5 1 JHBF CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@H]1c1ccc([N+](=O)[O-])cc1 1772614093 DAMMIVHVRKXXLC-SFHVURJKSA-N 457.446 3.531 5 1 JHBF COc1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[nH]2)c(OC)c([N+](=O)[O-])c1 587261214 ZAVKYDXXFLLZOK-UHFFFAOYSA-N 484.490 3.965 5 1 JHBF O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)cc2)cc1 587272029 NNFVSICYKHDTGD-UHFFFAOYSA-N 480.502 3.951 5 1 JHBF O=[N+]([O-])c1ccc(Cc2nc3c(I)cnc(Cl)c3[nH]2)c([N+](=O)[O-])c1 587263861 HBWSHBHGJPTKKR-UHFFFAOYSA-N 459.587 3.623 5 1 JHBF COCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 2482065 LYFPMCDNCGFITO-UHFFFAOYSA-N 461.858 3.964 5 1 JHBF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4c1ccc(C(=O)O)c4[N+](=O)[O-])[C@@H](C2)C3=O 587432869 MBIJIJYVSWNMKL-GKVSMKOHSA-N 457.394 3.537 5 1 JHBF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 1857540636 CONRLYITUPHTMN-DXIQSLLYSA-N 471.406 3.904 5 1 JHBF O=[N+]([O-])c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1 586950321 UOWKNAZVKXWSKQ-UHFFFAOYSA-N 452.448 3.710 5 1 JHBF COc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 963466170 CXKCOQJGBLJHFO-UQBPGWFLSA-N 492.484 3.567 5 1 JHBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCN1CCOCC1 4213501 KXAFVCJOQYETGG-LEWJYISDSA-N 466.966 3.711 5 1 JHBF CCOC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188425 WLWRKBIDOVXIPG-LIRRHRJNSA-N 472.803 3.673 5 1 JHBF COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)ccc1O 13381025 WOYNOOIIEKNLEF-SIKLNZKXSA-N 466.442 3.551 5 1 JHBF biogenic COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1 101308910 VWQZGDTVUHHSDR-KENNDZPLSA-N 460.530 3.991 5 1 JHBF CC(C)(CO)CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773658 RNPCEWHHAWSDRU-UHFFFAOYSA-N 457.414 3.533 5 1 JHBF C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc(-c4ccc([C@]5(O)C[N+](C)(C)CCO5)cc4)cc3)cc2)C1 27628253 SZULZDKDFLRZCM-KYJUHHDHSA-N 490.644 3.524 5 1 JHBF CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CCNCC3)cc21 43012274 XFWZAFKIUTYVCP-UHFFFAOYSA-N 453.499 3.755 5 1 JHBF CCOc1ccc(-c2nn(C(=O)Cn3cc([N+](=O)[O-])nc3C)c(=O)c3ccccc23)cc1OCC 587669350 KDIAPGKDTXIQDI-UHFFFAOYSA-N 477.477 3.614 5 1 JHBF CN(C)CCCN=c1c2ccccc2n(C)c2c1oc1ccc(OCC[N+]3(C)CCOCC3)cc12 1772598490 KENRQZBKRUECKO-UHFFFAOYSA-N 477.629 3.786 5 1 JHBF O=[N+]([O-])c1ccc(N2[C@H](O)C[C@H](c3ccccc3)N2[C@@H](c2ccco2)N2CCOCC2)c([N+](=O)[O-])c1 1772655880 RLSXGUYZEQUXSX-HUVFLSCGSA-N 495.492 3.614 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccco1 1911571283 DJLIRQMAHYBORP-WRJJBPASSA-N 464.485 3.814 5 1 JHBF Cn1c(C(=O)Nc2ccccc2C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc2cc([N+](=O)[O-])ccc21 45284127 FPEAWULUXRKWRC-OAQYLSRUSA-N 486.484 3.765 5 1 JHBF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 169686019 OUZAKSNMFLAHTK-DXIQSLLYSA-N 466.494 3.507 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(F)cc(Br)c2[nH]1 587264896 ALCPSMIVULNWBQ-UOWDBTKRSA-N 454.212 3.815 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)/C(=C\c1ccccc1[N+](=O)[O-])NC(C)=O 587867906 DTKZVNJIYBVIJS-CXUHLZMHSA-N 475.383 3.698 5 1 JHBF O=C(CCc1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 96935517 YWJNWXKSSDGEJA-UHFFFAOYSA-N 452.294 3.912 5 1 JHBF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 587411040 XGHBIMZHFVZEBJ-OAQYLSRUSA-N 484.486 3.968 5 1 JHBF CN(C)CCCNC(=O)c1ccc(NCc2ccccc2)c2c(=O)c3cccc([N+](=O)[O-])c3[nH]c12 1772640635 PGLLPOIVFMFQKB-UHFFFAOYSA-N 473.533 3.883 5 1 JHBF Cc1ccc(CN(Cc2ccc(C)cc2)c2c([N+](=O)[O-])cc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 58591643 SXXDLWJPCCLEPJ-UHFFFAOYSA-N 470.507 3.974 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1 587868894 WRJFCXAAXKTECX-UHFFFAOYSA-N 472.383 3.814 5 1 JHBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587240816 XIZJDYWPSOEVIU-DBLBYYFGSA-N 461.475 3.934 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(I)cnc2[nH]1 587262848 IJKDXCGGQRDVHI-VIFPVBQESA-N 482.234 3.822 5 1 JHBF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82135396 PABWFVXRNVEBIV-UHFFFAOYSA-N 491.548 3.984 5 1 JHBF Cc1ccccc1NC(=S)NC(=O)c1cn(CCO)c2c(cc(Cl)c3ncccc32)c1=O 103286633 KFFQWXIRBMHSOT-UHFFFAOYSA-N 466.950 3.631 5 1 JHBF N[C@@H](CCc1nc2c(Br)ccc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 587269361 BJOSBTRNWJKRSI-ZDUSSCGKSA-N 497.147 3.895 5 1 JHBF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc([N+](=O)[O-])c1I 587385260 BKXBXZMSCIBQFK-CQSZACIVSA-N 454.220 3.805 5 1 JHBF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767000 QKIYHHGGZBQPIN-UPVQGACJSA-N 477.448 3.913 5 1 JHBF Cn1ccc2ccc3c4[nH]c5c(CCN6CCOCC6)cccc5c4c4c(c3c21)C(=O)NC4=O 13535137 BDOCJJUGIOCUKN-UHFFFAOYSA-N 452.514 3.724 5 1 JHBF C[C@@H]1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC(C)(C)CC1=O 73196998 RMKIOMJOLOSCQA-GOSISDBHSA-N 467.570 3.609 5 1 JHBF O=C(Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1)Nc1ccccc1[N+](=O)[O-] 96168012 PJAOOWHTINCEMW-UHFFFAOYSA-N 456.436 3.738 5 1 JHBF COC(=O)c1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])[nH]c2c(F)c1Nc1ccccc1 587266236 ZFKJZZJYVOYBHG-IVMMDQJWSA-N 454.458 3.893 5 1 JHBF COc1cc(Cn2cc(Cn3c4ccccc4c(=O)c4cccc(OC)c43)nn2)cc(OC)c1OC 1911575023 ZHSIFUGKFUCIMJ-UHFFFAOYSA-N 486.528 3.877 5 1 JHBF NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1 13878888 RDGPQPHCWYVKGZ-LJQANCHMSA-N 489.370 3.987 5 3 JHBF CN1CCC(CNC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1 96939885 BUUMWEGAZUDYFK-UHFFFAOYSA-N 468.466 3.525 5 1 JHBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587749873 ZWCLBGPUKWLUPJ-ASSNKEHSSA-N 463.351 3.872 5 1 JHBF COc1cc2c(=O)n(CCCN3CCOCC3)c3c4cc5c(cc4ccc3c2cc1OC)OCO5 1857750272 HADYFENFYXUZRO-UHFFFAOYSA-N 476.529 3.776 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NC[C@H](O)CC 4212379 QLEWKKLNBRLLBR-OREJSRFESA-N 451.520 3.513 5 1 JHBF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 586941193 QRSSKZIRPRPUOK-VOTSOKGWSA-N 451.302 3.632 5 1 JHBF COc1cc(OC)cc([C@@H]2CC(=O)N(Cc3cccnc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1 653730574 VAROHYAMGNCFPX-CAOCKLPOSA-N 463.490 3.707 5 1 JHBF COc1ccc(OC)c2c1c(OC)cc1c(=O)c(OCCOC(=O)CN)c(-c3cccc(F)c3)oc12 299851241 BZKLVKMFJCRZRN-UHFFFAOYSA-N 497.475 3.659 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3O)c(=O)c3ccccc23)c(O)c1 587667948 WPCKXLMJMLBUJN-UHFFFAOYSA-N 474.473 3.918 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215206 KFCIIUOLWUZZLT-BFCZSIMMSA-N 463.531 3.861 5 1 JHBF CC(C)[C@@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)O 40874470 RCVISUWOHQNNAU-HSZRJFAPSA-N 496.523 3.880 5 1 JHBF O=[N+]([O-])c1cc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2cc1Cl 586951732 XCVSWWPOSIMCPJ-UHFFFAOYSA-N 471.720 3.995 5 1 JHBF COc1cc([N+](=O)[O-])c([C@@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962667506 OHRSFZFECRBOLJ-DNQXCXABSA-N 451.479 3.522 5 1 JHBF COc1cc([N+](=O)[O-])cc(OC)c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962920193 LUUJUHBRCUVGAC-WMZHIEFXSA-N 466.446 3.798 5 1 JHBF O=C(CNC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)NCc1cccc(OC(F)(F)F)c1 82084810 PYNRTQOJNGCKTK-UHFFFAOYSA-N 480.424 3.663 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587262178 FTMGXNXTFMBJBL-HNNXBMFYSA-N 453.499 3.574 5 1 JHBF O=C(NCc1ccc2c(c1)CCN(C(=O)C1CCCCC1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857651353 KWHCTDKGNIBPAH-UHFFFAOYSA-N 466.494 3.898 5 1 JHBF O=C(N[C@@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773381 ANYQKRAHQWUIEJ-WBVHZDCISA-N 469.425 3.818 5 1 JHBF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587203684 RJUAULKNSKJGAJ-ZDUSSCGKSA-N 463.244 3.676 5 1 JHBF O=C(Nc1cccc(F)c1)c1cnc(S)nc1-n1c(O)cc(-c2ccc([N+](=O)[O-])cc2)c1O 587945449 LVXZWANVQFXVNN-UHFFFAOYSA-N 467.438 3.934 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(C)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 586940583 AMRYJQIJIHHYLC-UHFFFAOYSA-N 471.358 3.742 5 1 JHBF CCCOc1cc(OC)cc2c1c(=O)c1cc(N)c(N3CCN(c4ccccn4)CC3)cc1n2C 40951919 DEXBYNBUSXOIRI-UHFFFAOYSA-N 473.577 3.793 5 1 JHBF O=C(OCCc1ccccn1)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 82081612 OMSDTQGKDKAXEZ-INIZCTEOSA-N 466.519 3.751 5 1 JHBF CCOc1ccc(-c2nn(C(=O)CCn3ccc([N+](=O)[O-])n3)c(=O)c3ccccc23)cc1OCC 587670937 WLVGOWZUZLDUKD-UHFFFAOYSA-N 477.477 3.696 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccccn1 1911573697 FJQQUHPZFRBAME-CXQACEEJSA-N 475.512 3.616 5 1 JHBF CCN(CC)CCn1nc2c3c(OC)ccc(OC)c3sc3c(NCCNCCO)ccc1c32 29330322 NVTAMSGOSLODGW-UHFFFAOYSA-N 485.654 3.757 5 1 JHBF COC(=O)c1cc2nc(C[C@@H]3C(=O)C[C@@H](C)[C@@H]3C[N+](=O)[O-])[nH]c2c(F)c1Nc1ccccc1 587266235 ZFKJZZJYVOYBHG-INWMFGNUSA-N 454.458 3.893 5 1 JHBF CCOc1ccc(-c2nn(C(=O)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)cc1OCC 587668602 CWNQVTWQIRDILI-UHFFFAOYSA-N 477.477 3.614 5 1 JHBF NS(=O)(=O)c1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c([N+](=O)[O-])c1 1857652585 YRXZSSWEDACJGF-UHFFFAOYSA-N 488.322 3.629 5 1 JHBF CCOC(=O)n1c(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)n3c2nc2ccccc23)nc2ccccc21 40876466 QHYMTFICBWHHFR-UHFFFAOYSA-N 495.455 3.963 5 1 JHBF C[C@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 26375715 JDRPMRPADWJASG-CQSZACIVSA-N 479.511 3.606 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 101258862 OEIGWXLWQNTHHG-LADGPHEKSA-N 479.533 3.891 5 1 JHBF Cn1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C=O 962691184 BJQBCXHPRHGOTL-IFMALSPDSA-N 491.397 3.795 5 1 JHBF O=C(O)CC[C@]1(c2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963169125 HAXPGXNNAUUELS-VQIMIIECSA-N 472.803 3.974 5 1 JHBF COc1ccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)cc1 1772657975 YDJGSFJNAGBDNF-UHFFFAOYSA-N 457.486 3.939 5 1 JHBF CNC(=O)[C@H]1C[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587236148 TUFJYYAMEQQUOL-IRXDYDNUSA-N 469.453 3.694 5 1 JHBF CC(=O)Oc1cccc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C(=O)O)Cc3cccc(F)c32)c1 962907885 JNLIUOJSUXAYKP-XUZZJYLKSA-N 450.422 3.550 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NC[C@H](O)CC 4152408 XSGKDTWMONQLEL-RFVSGWPVSA-N 461.902 3.626 5 1 JHBF Cn1nc(-c2ccccc2)cc1NC(=O)c1cn(CCCCCC(=O)NO)c2ccccc2c1=O 138934527 OHKBUIGFRYRCAL-UHFFFAOYSA-N 473.533 3.720 5 1 JHBF COCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 82136141 RLLGVGFLGVSMJV-UHFFFAOYSA-N 455.902 3.736 5 1 JHBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12 586955366 HBGHMFICZFQWFJ-UHFFFAOYSA-N 471.720 3.948 5 1 JHBF Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 101521041 LJRHRQJKHBSLBJ-FSSWDIPSSA-N 473.441 3.653 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723543 QWIZUVMIMXXQCC-JTHBVZDNSA-N 482.489 3.977 5 1 JHBF CC[C@@H](CO)NCCCOc1ccc2cc3ccc(OCCCN[C@@H](CC)CO)cc3nc2c1 29414403 QPCWWTFHWVRNEP-GOTSBHOMSA-N 469.626 3.647 5 1 JHBF C[C@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587274150 NAVGWKYTVIZRLE-GFCCVEGCSA-N 460.903 3.926 5 1 JHBF Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCC[N+](C)(C)[O-])nc4)ccc3ncc21 1857749798 YWWRBCANJMVMFO-UHFFFAOYSA-N 477.565 3.645 5 1 JHBF CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@]32C[C@]3([N+](=O)[O-])CN4CCC[C@H]4C[C@@H]3C2(C)C)O1 97653187 QVBARITWSQCBBV-QBDGMKJCSA-N 453.539 3.550 5 1 JHBF in-vitro O=[N+]([O-])c1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1F 586950533 YOZPUJXQNZWYBQ-UHFFFAOYSA-N 470.438 3.849 5 1 JHBF CS(=O)(=O)C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358085 ATKUDOJVVHYQGX-GGAORHGYSA-N 471.462 3.739 5 1 JHBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)ccc1OCCn1c([N+](=O)[O-])cnc1C 587943287 UJZACOATXSBEDS-UHFFFAOYSA-N 484.238 3.793 5 1 JHBF NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1 15937506 XCVYOEBMUBPFSP-FQEVSTJZSA-N 454.433 3.832 5 3 JHBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc([N+](=O)[O-])c3[nH]2)C[C@@H](C)O1 586970382 YXEOVYUNUYRLGO-CHWSQXEVSA-N 451.512 3.715 5 1 JHBF O=C(COc1ccc2c(=O)ccoc2c1)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 1857539257 BIDMKVFDCZSPSM-UHFFFAOYSA-N 459.414 3.971 5 1 JHBF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4041077 OCDRKEDKCNGNDB-GMAHTHKFSA-N 487.988 3.864 5 1 JHBF O=C(NCCc1cccs1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 13478399 KMSALHUCZNBRKQ-RDGATRHJSA-N 476.558 3.620 5 3 JHBF CCCOC[C@@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1 95578596 KKWGOGDCVHVVPR-CYBMUJFWSA-N 489.472 3.722 5 1 JHBF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 104107005 IDMNVJATNRYARH-FXPVBKGRSA-N 474.105 3.814 5 1 JHBF CSC1=N[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N1 299857202 MIKDFIDTCOYFLI-NRFANRHFSA-N 454.552 3.907 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747172 MTOMLJSLZLWCOK-YBTHPKLGSA-N 465.275 3.672 5 1 JHBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 773937 UANUUZCBMZXMEH-PKOBYXMFSA-N 497.504 3.976 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 33902696 POTTVLREWUNNRO-MHIBKGSMSA-N 480.524 3.994 5 1 JHBF in-vitro C[C@]1([C@@H](O)c2ccc(Cl)cc2)NC(=S)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O 72178154 XQFFWCJBLKXVJC-WMLDXEAASA-N 459.833 3.980 5 1 JHBF O=C(OC[C@@H]1COCCOCCOCCOCCOCCO1)c1c2ccccc2cc2ccccc12 1772623285 HSIUJGALJOPWRE-DEOSSOPVSA-N 498.572 3.632 5 1 JHBF C[C@@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66123494 QBVZCTSBGXCJKI-VUVCYMEASA-N 488.382 3.902 5 1 JHBF COc1ccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 263592180 ORGQCORWSNJSAD-IGKIAQTJSA-N 486.528 3.525 5 3 JHBF aggregator Nc1nn(Cc2cn(-c3ccc(O)c([N+](=O)[O-])c3)nn2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 103261119 IQZLPZBPABOQRU-UHFFFAOYSA-N 496.409 3.942 5 1 JHBF COc1ccc(-c2nnc(-c3ccc4nc(C[C@@H]5C(=O)C[C@H](C)[C@@H]5C[N+](=O)[O-])[nH]c4c3)o2)cc1 587266229 ZFCPGFGWLKMUNM-KKXDTOCCSA-N 461.478 3.949 5 1 JHBF C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc(-c4ccc([C@]5(O)C[N+](C)(C)CCO5)cc4)cc3)cc2)C1 27628245 SZULZDKDFLRZCM-RNPORBBMSA-N 490.644 3.524 5 1 JHBF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cccc([N+](=O)[O-])c4[nH]3)cccc12 586943786 KZGRWSXGJQLUMM-SFHVURJKSA-N 496.593 3.839 5 1 JHBF Cc1nn(Cc2ccc([C@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)o2)c(C)c1[N+](=O)[O-] 962980359 UIUNDIHUYFORQO-RDTXWAMCSA-N 466.828 3.669 5 1 JHBF Cc1csc([C@](O)(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)C(F)(F)F)n1 587094427 RUYFICQTQFWLHR-CYBMUJFWSA-N 451.224 3.991 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(I)cc2[nH]1 587267096 TVSSKHWRDKRXOS-VXJOIVPMSA-N 483.222 3.518 5 1 JHBF COC(=O)c1c(-c2cccnc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621159 QFEOVLOTSCDZAP-UHFFFAOYSA-N 482.474 3.734 5 1 JHBF O=C(N[C@@H](Cc1ccc(OCC[C@@H]2CO2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 29389224 LJJXKHAFQAPAPF-RPWUZVMVSA-N 475.501 3.742 5 1 JHBF CC(C)(CO)[C@@H](O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586900243 BOHZMKZHUDLQBP-QHCPKHFHSA-N 474.469 3.897 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1c(Br)cccc1-c1cnn(C)c1 587936975 ZJHFEXPSHZRRAY-UHFFFAOYSA-N 487.314 3.838 5 1 JHBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769975 RBNPODRVMDYRHJ-CTNGQTDRSA-N 474.945 3.541 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 27321025 PBCZSGKMGDDXIJ-GPHQECDSSA-N 482.540 3.845 5 1 JHBF Cc1cc([N+](=O)[O-])nn1C[C@@H](C)C(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657413 WFIRZNVQHDRALD-GFCCVEGCSA-N 453.405 3.731 5 1 JHBF Cn1cc([N+](=O)[O-])c(Oc2ccc([C@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)n1 962969407 FCKBXOSKOSGQPC-RDTXWAMCSA-N 464.812 3.741 5 1 JHBF CS(=O)(=O)Nn1c(Sc2ccc([N+](=O)[O-])cc2)nc2sc(-c3ccccc3)cc2c1=O 84731261 KVWMBGKIVYXNLO-UHFFFAOYSA-N 474.545 3.688 5 1 JHBF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ccc([N+](=O)[O-])cc54)c3=O)C[C@@H]21 13807875 AWELRFDLBAVQSC-IFXJQAMLSA-N 492.557 3.895 5 1 JHBF O=[N+]([O-])c1cc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c2cc1[N+](=O)[O-] 586959232 KAPQXGSTNUUUKH-HHHXNRCGSA-N 453.274 3.882 5 1 JHBF O=S(=O)(c1ccccc1)n1cc(CN2CCN(c3nc4ccccc4c4ccccc34)CC2)nn1 103247843 FYKVRGRVTRVCPW-UHFFFAOYSA-N 484.585 3.539 5 1 JHBF Cc1cc(Br)cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c12 587263799 FAPJDGGNMSGRQE-XXFAHNHDSA-N 450.249 3.984 5 1 JHBF O=C(c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656692 KTKQSWNVNPWZEL-UHFFFAOYSA-N 488.410 3.578 5 1 JHBF O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O 49109746 YECXKWMTMATDMY-UHFFFAOYSA-N 465.805 3.999 5 1 JHBF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1 587118832 QZSZGGJHYYLIRS-UHFFFAOYSA-N 465.413 3.805 5 1 JHBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2[N+](=O)[O-])cc1 963529766 XMSSSAHROGZWHA-WMZHIEFXSA-N 478.457 3.876 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)cc2[nH]1 587266007 YYCFUFCWJUAPOQ-KWKYVRJSSA-N 454.212 3.815 5 1 JHBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 773940 UANUUZCBMZXMEH-MJGOQNOKSA-N 497.504 3.976 5 1 JHBF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCCCC2)nc1-c1ccc([N+](=O)[O-])cc1 82149250 FPUDBBGXJRUTAK-UHFFFAOYSA-N 461.478 3.701 5 1 JHBF CCOC(=O)C1=C(C(OCC)OCC)N=C(C)[C@H](C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 169723443 VBGRWUJCHFGHOQ-ROUUACIJSA-N 462.499 3.549 5 1 JHBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1 587748018 RRHUUOSVGWNCGX-FKIZINRSSA-N 450.308 3.957 5 1 JHBF CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@H]2Cc3c([nH]c4ccccc34)[C@]12C[N+](=O)[O-] 5849659 XXNGEZVFFRBSHS-HBTLOVQCSA-N 461.518 3.723 5 1 JHBF O=C(Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1 96168010 WIUWZHHSPVBCQY-UHFFFAOYSA-N 456.436 3.738 5 1 JHBF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587202120 FPYNMPYAPQOINJ-ZDUSSCGKSA-N 463.244 3.676 5 1 JHBF CCN(CC)C(=O)c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621307 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NC(=O)c1cc(N2CCC(c3nc4cc(F)cc(Br)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262743 FPNYWOZENBJPJF-UHFFFAOYSA-N 462.279 3.856 5 1 JHBF CN(C)/C=C\[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343842 VOGLCGZEJUVQAU-ITBAZWOWSA-N 452.442 3.503 5 1 JHBF CCOC(=O)[C@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NS(=O)(=O)c1ccc2ccccc2c1 1633024 WOKXMSWECMAPRZ-QFIPXVFZSA-N 467.503 3.682 5 1 JHBF Cc1ccc(S(=O)(=O)N=[S@@](C)(=O)c2ccc3oc4ccc(C(=O)O)cc4c(=O)c3c2)cc1 60168534 GTJDGRZYBBGNRW-HKBQPEDESA-N 471.512 3.798 5 1 JHBF CC(C)(C)OC(=O)NC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCC(O)CC1 587234768 VHJKOUUASCSTJX-UHFFFAOYSA-N 455.309 3.889 5 1 JHBF COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1OCC=C(C)C[C@H]1C=C(C)C(=O)O1 2356596222 HSPNZFOXOGXJPQ-AWEZNQCLSA-N 468.458 3.962 5 1 JHBF COc1ccc(Br)c(Cn2c(C)c(C(=O)NCc3cccc([N+](=O)[O-])c3)sc2=O)c1 61908732 HTQVXZRGMCRJAB-UHFFFAOYSA-N 492.351 3.876 5 3 JHBF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175746 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CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1 653791416 VNZISEQYSUOOCP-JOCHJYFZSA-N 461.478 3.654 5 1 JHBF COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1 13761487 IUBQFXBBEJQVMV-RUZDIDTESA-N 461.426 3.731 5 1 JHBF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O[C@H](C)c1cnc([N+](=O)[O-])n1C 1857628541 BQFFSLKBHHIZPJ-CYBMUJFWSA-N 471.466 3.734 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)c(F)c2[nH]1 587265964 YMRBHEPXNLOKGJ-RCNPXXIZSA-N 472.202 3.954 5 1 JHBF CCOC(=O)CC[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962808 HQCBYCORQHSZGF-IIBYNOLFSA-N 468.840 3.712 5 1 JHBF COc1ccc(CN2CCN(c3ccc([C@@H]4CC(c5ccc([N+](=O)[O-])o5)=NO4)cc3)CC2)cn1 1772616113 USQJUADLZNRXFF-QFIPXVFZSA-N 463.494 3.779 5 1 JHBF COc1cc(Cn2cc(Cn3c4ccccc4c(=O)c4ccccc43)nn2)cc(OC)c1OC 1911579636 DOYRENMPAFISOC-UHFFFAOYSA-N 456.502 3.869 5 1 JHBF O=C(O)c1c(=O)c2cc(F)c(N3CCC4(CC3)OCCO4)cc2n2c1sc1ccccc12 101142154 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CN(C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc([N+](=O)[O-])c1)C(=O)OC(C)(C)C 114348504 UTOWQUDTUIJADK-GOSISDBHSA-N 466.498 3.657 5 1 JHBF O=[N+]([O-])c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(CCO)CC4)cc23)c1 169328733 IEQYRWPMNVPDLX-UHFFFAOYSA-N 475.471 3.888 5 1 JHBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587218125 HAPFDIPTIUWEAU-HNNXBMFYSA-N 455.471 3.956 5 1 JHBF C=Cc1c(CNC(=O)OCC)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621069 MYKBVLMFHVABHM-UHFFFAOYSA-N 474.495 3.775 5 1 JHBF CCOc1ccc(-c2nn(C(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)cc1OCC 587668950 JECLZQNQNIYZGB-INIZCTEOSA-N 491.504 3.942 5 1 JHBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1 587748019 RRHUUOSVGWNCGX-MPBGBICISA-N 450.308 3.957 5 1 JHBF COc1cccc(F)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nn1 1857564939 DCBNPMFEGADPCF-UHFFFAOYSA-N 454.439 3.823 5 1 JHBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 141910645 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COC(=O)c1cc(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2[nH]1 1857646728 CRTDXFIXBRJJPG-UHFFFAOYSA-N 450.329 3.886 5 1 JHBF COCCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 82135019 NBWRHEJRQOOUNB-NLCWTHGUSA-N 453.543 3.911 5 1 JHBF Cc1c2c3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4)ccc3nc-2n(C)c2ccccc12 103028433 QJRHERCXFQENIM-GMAHTHKFSA-N 455.562 3.821 5 1 JHBF O=C(C1CCCCC1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 210462992 JRQBZIBPSLGCCO-UHFFFAOYSA-N 470.473 3.812 5 1 JHBF CCCOc1cc2nc(CC[C@H](N)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br 587270578 NVRXKWQGXWCFCX-HNNXBMFYSA-N 476.331 3.921 5 1 JHBF Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc([N+](=O)[O-])ccc4n2)CC1)O3 42990149 KRIGTODSZRNOTC-FQEVSTJZSA-N 471.517 3.962 5 1 JHBF O=C(CCN1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CCN4CCCC4)c3nc12 45290164 NOCHRQUOQDWJPE-UHFFFAOYSA-N 487.648 3.592 5 1 JHBF COCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4043536 RRXPHGLKCYLHDM-PZJWPPBQSA-N 460.918 3.559 5 1 JHBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCCOC 4214040 ICYYPJLMBMWVKU-NHCUHLMSSA-N 451.520 3.779 5 1 JHBF O=C(NCC1CCCCC1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 253994917 GIVSLKLPTIOHAZ-OZXSUGGESA-N 462.550 3.896 5 3 JHBF aggregator Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 84689118 LJRHRQJKHBSLBJ-FDFHNCONSA-N 473.441 3.653 5 1 JHBF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1 586929814 ARKVHQNZHVNWQR-UHFFFAOYSA-N 453.318 3.931 5 1 JHBF O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656285 IRQSIVVVHZVIIF-UHFFFAOYSA-N 452.329 3.847 5 1 JHBF COc1cc(Cc2cnc(N)nc2N)cc(OCCCCc2ccc([N+](=O)[O-])cc2)c1OC 45168923 HJLFXHVEYVKTFS-UHFFFAOYSA-N 453.499 3.559 5 1 JHBF O=C(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 71296721 UCWHFHWEPQLGHG-UHFFFAOYSA-N 489.454 3.981 5 1 JHBF O=[N+]([O-])c1cncc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586956414 KAJSWGQDHGICMP-UHFFFAOYSA-N 455.883 3.938 5 1 JHBF CCOP(=O)(OCC)[C@@H]1C[C@H](CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)ON1C 473135134 LTSOQADXCXTLJJ-CRAIPNDOSA-N 477.410 3.572 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3ccc(OC(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-] 586941640 ULWHBBXILZCUHS-UHFFFAOYSA-N 462.431 3.570 5 1 JHBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2nc(Br)c[nH]c-2n1 587055420 QLAFTEYHPPTUAY-GFCCVEGCSA-N 453.684 3.756 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)CC2)ccc1[N+](=O)[O-] 587263232 OYLNKYRDPTWCFK-UHFFFAOYSA-N 471.521 3.785 5 1 JHBF COc1ccc2c(c1OC)[C@](C[N+](=O)[O-])(c1ccccc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809854 YUNAIYDDSOENCO-NDEPHWFRSA-N 499.523 3.973 5 1 JHBF CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)N[C@@H](CO)Cc1ccccc1 775687 VFNNNDSNHUVHQL-OAHLLOKOSA-N 467.478 3.609 5 1 JHBF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4049254 ADXKGHSYVRTKSE-IFMALSPDSA-N 456.930 3.942 5 1 JHBF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82084657 YIBQVFZBLVWDCI-SFHVURJKSA-N 457.533 3.923 5 1 JHBF COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)cc(OC)c1O 13381021 KYMAQUKJWPJDTA-WMZHIEFXSA-N 496.468 3.560 5 1 JHBF biogenic C[C@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](O)[C@@H]1O 28475640 SWCLUMXYGOQPKF-RZUWXDSYSA-N 469.497 3.684 5 1 JHBF CC(=O)O[C@@]1(C)C(=O)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(=O)[C@]4(C)O)[nH]3 38430516 ACEUAOKAOJEZQZ-CLJLJLNGSA-N 472.501 3.683 5 1 JHBF biogenic CCNc1nc(NCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 82118781 MIFMZKPAFUKBQX-UHFFFAOYSA-N 468.514 3.527 5 1 JHBF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2coc3c([N+](=O)[O-])cc(F)cc3c2=O)N1 962690559 BDPVKMRFFWVVLV-ZBFHGGJFSA-N 470.306 3.687 5 1 JHBF CC(C)(C)OC(=O)N1[C@@H](c2ccc3cc([N+](=O)[O-])ccc3n2)c2scnc2C[C@@H]1C(=O)O 963151160 RPZSXQKZWKGMBP-SJORKVTESA-N 456.480 3.935 5 1 JHBF C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 49032627 ZOJLYVTZVSTVRN-UNMCSNQZSA-N 494.592 3.563 5 1 JHBF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4077008 UKJHUFUYNSOSSM-BSIFCXSSSA-N 491.331 3.730 5 1 JHBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1 587748556 VQMWCNGDQNDZHC-MPBGBICISA-N 450.308 3.957 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCC(C)(C)CO 771480 NVDDVSFYKHCZLZ-FPOVZHCZSA-N 475.929 3.873 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2cc(Br)c(F)cc21 587747616 PAKRZIQWHRXQDZ-YBTHPKLGSA-N 465.275 3.672 5 1 JHBF Cc1ccc(C)c(N2CCN(C(=O)c3ccc(SCCN4CCOCC4)c([N+](=O)[O-])c3)CC2)c1 20663507 HRHIPHUQRJQIQH-UHFFFAOYSA-N 484.622 3.598 5 1 JHBF CC[C@@H](C)NC(=N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1 71295340 GFNODHZGYOOMIW-CQSZACIVSA-N 455.544 3.746 5 1 JHBF CN(C)C(C)(C)COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080972 PFSUNBBOVZQTHH-HXUWFJFHSA-N 496.589 3.943 5 1 JHBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c([N+](=O)[O-])cccc4[nH]3)cc2)cc1 586943855 APOMCMPYDPNDNW-UHFFFAOYSA-N 450.476 3.819 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc([N+](=O)[O-])n(CC(F)(F)F)n4)[nH]c3c2)cc1 587091849 PYCDTNWWHUHVMH-UHFFFAOYSA-N 496.427 3.706 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@H](C)Cc2cc(Br)c(F)cc21 587747612 PAKRZIQWHRXQDZ-GIPWTMENSA-N 465.275 3.672 5 1 JHBF Cc1ccc2c(Nc3nc(N4CCOCC4)ncc3[N+](=O)[O-])c(C(=O)c3ccccc3)[nH]c2c1 1772651121 TZWTVAXNWLHEKR-UHFFFAOYSA-N 458.478 3.986 5 1 JHBF N=C(N)NCCCNCCCCNCCCNCc1ccc2ccc3cccc4ccc1c2c34 28825496 BVWYRHYAPIHOIO-UHFFFAOYSA-N 458.654 3.896 5 1 JHBF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccc([N+](=O)[O-])cc1 40873390 VMYOQVIJHSJOQR-MOPGFXCFSA-N 450.520 3.546 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587747170 MTOMLJSLZLWCOK-GIPWTMENSA-N 465.275 3.672 5 1 JHBF COc1ccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 59796500 ORGQCORWSNJSAD-SQHAQQRYSA-N 486.528 3.525 5 3 JHBF aggregator NC(=O)c1cc(N2CCC(c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262587 DASRPWDSJVLIML-UHFFFAOYSA-N 489.286 3.625 5 1 JHBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2C12CCN(c1ccc([N+](=O)[O-])cc1)CC2 963144817 MPNJDFLSKUMKCK-KRWDZBQOSA-N 474.539 3.793 5 1 JHBF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2cccc([N+](=O)[O-])c2)c2ccccc12 73220116 FCDHSTSTHQTIOO-QFIPXVFZSA-N 493.545 3.658 5 1 JHBF COc1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1OCC(=O)NC(C)C 587221718 IZBUYSBCABQLRF-UHFFFAOYSA-N 463.288 3.813 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccnc3)c2c1 587621116 PCXHUCYQOLJJER-UHFFFAOYSA-N 481.490 3.841 5 1 JHBF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211472 QRSDYZFRPIMHON-IMFGXOCKSA-N 491.331 3.778 5 1 JHBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Br)cc(Br)cn12 96939380 MUGNTZIRVAXXIA-UHFFFAOYSA-N 475.118 3.741 5 1 JHBF CCCn1c(CN2C(=O)COc3c2cc(Cl)cc3[N+](=O)[O-])nnc1-c1ccc(Cl)cn1 71341605 AAMMMTHCBLGALB-UHFFFAOYSA-N 463.281 3.891 5 1 JHBF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)o1 586923397 KBTMRNDWRGRFIB-UHFFFAOYSA-N 492.311 3.820 5 1 JHBF Cc1cc(Br)cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c12 587263797 FAPJDGGNMSGRQE-FVMDXXJSSA-N 450.249 3.984 5 1 JHBF Nc1ncc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1[N+](=O)[O-] 587267958 KCRCOKWYTJXNAS-UHFFFAOYSA-N 478.412 3.935 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O[C@@H](C)C(=O)O 587747896 QUZGBMFTABYYPN-JJQCHNSYSA-N 483.290 3.981 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O 1857654662 YOELNZYRZIJSGB-FIHZCICZSA-N 498.539 3.551 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3ccc(Br)c(F)c3[nH]2)cc1[N+](=O)[O-] 586940751 FEKFGSNDBZWEAE-UHFFFAOYSA-N 475.321 3.573 5 1 JHBF CCN(CC)S(=O)(=O)c1ccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2c1 587270474 KQORPJXOYIMBAV-UHFFFAOYSA-N 485.566 3.521 5 1 JHBF CN1CC(=O)N([C@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O 13587502 LCZJRNQREDWPOJ-JOCHJYFZSA-N 460.490 3.931 5 1 JHBF Cc1nn(Cc2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)o2)c(C)c1[N+](=O)[O-] 962980356 UIUNDIHUYFORQO-KDOFPFPSSA-N 466.828 3.669 5 1 JHBF Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc([N+](=O)[O-])c1 100283071 FGKGLLAXKIUBKB-UXHICEINSA-N 492.557 3.540 5 1 JHBF CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1nc(-c2ccc(C(F)(F)F)nc2)cc1OC 587869644 LVRBVVQJENUQCQ-UHFFFAOYSA-N 499.471 3.900 5 1 JHBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 43197036 GDEWEGOFIXJWNU-DQEYMECFSA-N 490.512 3.955 5 1 JHBF O=[N+]([O-])c1cc(Br)cc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12 586920837 RXNYWGCSAMOAQF-UHFFFAOYSA-N 450.314 3.739 5 1 JHBF O[C@@H]1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)[C@@H](O)C6)cc4)cc3)CCC1CC2 71341045 GKUKDDDHIAXEJH-SPSDYJAHSA-N 462.678 3.674 5 1 JHBF N=c1sc2cc(OC(F)(F)F)ccc2n1CCn1cc(-c2ccc([N+](=O)[O-])cc2)nn1 1857632748 LMSWAVBUAIWXDR-UHFFFAOYSA-N 450.402 3.948 5 1 JHBF Cn1cc(-c2ccc(C[C@H](O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)c(C(F)(F)F)n1 1857762998 LIWVBWDKFAHXKK-IBGZPJMESA-N 458.400 3.871 5 1 JHBF COc1cc2c(cc1OCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 29125383 YFECXGPDRODCND-UHFFFAOYSA-N 451.435 3.959 5 1 JHBF CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)[C@H]1c1ncc([N+](=O)[O-])n1C 40392322 GTPYCDWSOAOISZ-QHCPKHFHSA-N 495.580 3.608 5 1 JHBF C[C@]1(CC(=O)Nc2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705209 VBSCNYGVVKCNIE-VQIMIIECSA-N 455.364 3.596 5 1 JHBF N=c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 1857758303 LBIAAFBVRIHZEF-UHFFFAOYSA-N 479.584 3.731 5 1 JHBF OC[C@@H]1O[C@H](n2c3ccc(Cl)cc3c3ccc4c5ccc(Cl)cc5[nH]c4c32)[C@H](O)[C@H](O)[C@@H]1O 2356787309 UQSPOMFDKPXRQR-UZZNCIHVSA-N 487.339 3.708 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NC[C@@H](O)CC 4152409 XSGKDTWMONQLEL-ZKYUUJBMSA-N 461.902 3.626 5 1 JHBF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C[C@@H](O)CN(C)C)c4c1n2C)CNC3=O 14944024 JDXVWYHQOPZQNB-HNNXBMFYSA-N 456.546 3.614 5 1 JHBF CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080974 NUMNCCNZMITYFW-OAQYLSRUSA-N 496.589 3.944 5 1 JHBF COc1ccc([C@@H]2NCCc3c2c(C(C)C)nn3C)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 962921976 VECHMPWSMPTWEX-NRFANRHFSA-N 458.950 3.902 5 1 JHBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCC(C)(C)CO)cc1 4046318 RBNPODRVMDYRHJ-PZJWPPBQSA-N 474.945 3.541 5 1 JHBF Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O 13535126 APALQVMWCDGRJB-UHFFFAOYSA-N 466.541 3.849 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OCCCN4CCOCC4)cc3)c1)C2 45283657 QFDDDJURIOJUQA-DEOSSOPVSA-N 494.548 3.537 5 1 JHBF C[C@]1(CC(=O)Nc2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705208 VBSCNYGVVKCNIE-QFBILLFUSA-N 455.364 3.596 5 1 JHBF C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)OC(C)(C)C 29231995 XKDINPCOLJVWBD-HXOBKFHXSA-N 491.544 3.936 5 1 JHBF CC(=O)c1ccc(/C=C/C(=O)N(CC(N)=O)c2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1 49109595 OMYZTUFUEFHSCF-YIXHJXPBSA-N 499.483 3.583 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+]([O-])(Cc2ccccc2Cl)CCO1 253683928 IRGLELJVONQZOY-PVPMGCCUSA-N 454.354 3.618 5 1 JHBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN(C)c1ccc([N+](=O)[O-])c2nonc12 587862933 LZVCTNOVPBUSDS-UHFFFAOYSA-N 476.371 3.799 5 1 JHBF CN[C@H]1C[C@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 100303319 PBCZSGKMGDDXIJ-KOPLWVLVSA-N 482.540 3.845 5 1 JHBF in-vitro O=C(O)CC[C@@]1(c2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963169122 HAXPGXNNAUUELS-APWZRJJASA-N 472.803 3.974 5 1 JHBF CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080980 CWWIVYKWXPAYMB-LEWJYISDSA-N 494.573 3.697 5 1 JHBF COc1ccccc1N1CCN(C[C@@H](O)COc2cccc3c(=O)c4ccccc4oc23)CC1 95594526 AJCWIIIWBDEVGZ-LJQANCHMSA-N 460.530 3.517 5 1 JHBF CCOC(=O)C1=Cc2ccccc2O[C@]1(OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)C(F)(F)F 169309325 DHPYKWYEHFIPHI-NRFANRHFSA-N 490.394 3.990 5 1 JHBF COc1cc(OC)c([C@@H]2CCN(C)[C@@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1 169356163 WZUZZJOQIBQWOW-RDTXWAMCSA-N 488.928 3.808 5 1 JHBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCCN=c3[nH]c(CCSC)nc(=N)[nH]3)c2c1 1857750532 MMHQXKXEAFKLKV-UHFFFAOYSA-N 498.056 3.701 5 1 JHBF Cc1ccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 263592146 AROILADSLQXSAC-IGKIAQTJSA-N 470.529 3.825 5 3 JHBF COc1cc(-c2onc(C(C)(C)C)c2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC 775696 FJESJIWOLGLOFA-INIZCTEOSA-N 483.521 3.898 5 1 JHBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587240817 XIZJDYWPSOEVIU-KAJFERSBSA-N 461.475 3.934 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(F)c2CCN1[C@H]1CCSC1 962714890 UCQXEBXPDXKDLP-GAJHUEQPSA-N 458.511 3.739 5 1 JHBF O[C@H]1[C@H](O)[C@H](O)CO[C@H]1n1c2ccc(Br)cc2c2ccc3c4ccccc4[nH]c3c21 5581744 ZBCFRWVVLBKZQZ-TWHAJKEOSA-N 467.319 3.803 5 1 JHBF COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)cc(OC)c1O 13381020 KYMAQUKJWPJDTA-AUSIDOKSSA-N 496.468 3.560 5 1 JHBF biogenic COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2 13558926 DINYFIDAEWWIIO-HXUWFJFHSA-N 469.538 3.544 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@@H](O)NC4=O 27327397 YSVVBGPTTSJYPA-HUEYVCMBSA-N 482.540 3.845 5 1 JHBF Cc1cc(Br)c2[nH]c([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)nc2c1 587265539 VVISSWSJDKKNSZ-PSLIRLAXSA-N 450.249 3.984 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(I)cc2[nH]1 587267090 TVSSKHWRDKRXOS-AYVTZFPOSA-N 483.222 3.518 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O[C@@H](C)C(=O)O 587745183 GSICLKVONZCTGS-LXIMFEHMSA-N 483.290 3.981 5 1 JHBF N[C@@H]1CCCC[C@H]1NC(=O)c1c2c(c3c(O)c4ccccc4c4ncnc1c34)=N[C@H]1CCCC[C@@H]1N2 27878329 WZNQIZZZHGHTTJ-YRXWBPOGSA-N 482.588 3.717 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549696 AXGSZSMUDFDNJS-NUKCWJJBSA-N 499.523 3.914 5 1 JHBF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 82216956 QODNQSXTVHNXRC-SLWXAUBPSA-N 465.554 3.689 5 1 JHBF CCN(Cc1ccccn1)S(=O)(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1 95583438 OHFIVSOJZVAGQN-UHFFFAOYSA-N 499.596 3.896 5 1 JHBF CO[C@@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 95615583 UVWWOEDXYDXXHY-IZZNHLLZSA-N 487.468 3.857 5 1 JHBF CCCCNS(=O)(=O)c1ccc2nc([C@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c2c1 587264396 QWCFLXRCSHHYCI-AWEZNQCLSA-N 490.538 3.901 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cn(C)nc3C)c(C)c2c1 587621012 NEODARYVRSEPSK-UHFFFAOYSA-N 455.496 3.903 5 1 JHBF Cc1cccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc12 1857638818 BDWZJHTUBVTNQZ-IBGZPJMESA-N 463.541 3.976 5 1 JHBF CNC(=O)[C@@H]1C[C@@H]2O[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 3784280 YQCJJWWEGOLALX-MTOJNIIGSA-N 450.454 3.579 5 1 JHBF CCOC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291350 OUGKDGBTYWUGLP-QLVMHMETSA-N 497.353 3.795 5 1 JHBF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1 587118193 KISZADHNCYDIDT-UHFFFAOYSA-N 494.455 3.652 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 169723545 QWIZUVMIMXXQCC-GMAHTHKFSA-N 482.489 3.977 5 1 JHBF Cn1cc([N+](=O)[O-])c(Oc2ccc([C@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)n1 962969400 FCKBXOSKOSGQPC-KBXCAEBGSA-N 464.812 3.741 5 1 JHBF COC(=O)[C@H]1CNCCN1C(=O)/C=C/c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1 13863818 YDZZFBICTXOYAW-WAEYIKQSSA-N 469.563 3.856 5 1 JHBF O=C(NCc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)O[C@@H]1COc2nc([N+](=O)[O-])cn2C1 73198187 ZZXBVIXBFYNJHA-HNNXBMFYSA-N 463.372 3.560 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587747169 MTOMLJSLZLWCOK-BIBXISHDSA-N 465.275 3.672 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587748765 WHJQRAGQOBCRSE-NIVTXAMTSA-N 469.263 3.592 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(F)cc(Br)c3[nH]2)cc1[N+](=O)[O-] 586940735 DTSIXHQBBBETBN-UHFFFAOYSA-N 475.321 3.573 5 1 JHBF COc1ccccc1CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4053483 PUEWDMSRVOMXHZ-UPVQGACJSA-N 475.457 3.740 5 1 JHBF C[N+](C)(CCCCCCCCCC[N+](C)(C)[B@H-](Br)C#N)[B@H-](Br)C#N 253669799 VLTWJLUXTCXARF-ROUUACIJSA-N 463.908 3.616 5 1 JHBF CCN(CC)c1nc(=Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)[nH]1 1772635068 NDFLPIWKRXACOV-UHFFFAOYSA-N 454.331 3.664 5 1 JHBF CCN(CC)C1=NS(=O)(=O)C([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)=C1c1ccc(OC)cc1 13648861 VTLQODLYFIJNHZ-FQEVSTJZSA-N 484.534 3.591 5 1 JHBF O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1)Nc1cccc([N+](=O)[O-])c1 96168008 NMAUJQBTWUKUJI-UHFFFAOYSA-N 456.436 3.738 5 1 JHBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587055876 QZUSWGJRCYVNDX-KRWDZBQOSA-N 450.904 3.655 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1 587867876 DKKSHGBMRKXTNY-UHFFFAOYSA-N 472.383 3.814 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)/C(=C/c1ccccc1[N+](=O)[O-])NC(C)=O 587867907 DTKZVNJIYBVIJS-SXGWCWSVSA-N 475.383 3.698 5 1 JHBF O=[N+]([O-])c1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 26712137 DARFSJQKWQRFDJ-VWLOTQADSA-N 462.546 3.983 5 3 JHBF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4041080 OCDRKEDKCNGNDB-GGAORHGYSA-N 487.988 3.864 5 1 JHBF CCN(CC)CCNC(=O)c1ccc(NCCN(CC)CC)c2c(O)c3ccccc3nc12 13652287 GHVFLLLKKXVTAT-UHFFFAOYSA-N 451.615 3.919 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587265295 VTEVULAVNOXUFB-BPLDGKMQSA-N 476.942 3.678 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)cc2[nH]1 587266076 YYCFUFCWJUAPOQ-ZIDLFYJRSA-N 454.212 3.815 5 1 JHBF CC(=O)N/C(=C/c1ccccc1[N+](=O)[O-])C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661136 NTZRROSMQXHDKZ-KGENOOAVSA-N 472.432 3.928 5 1 JHBF CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1 653794504 KNPKMRVTWSOBDS-QFIPXVFZSA-N 479.468 3.793 5 1 JHBF O=C(Nc1ccc(NS(=O)(=O)c2ccc(C(=O)O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1 96168011 GUBQQCMHOYUHBC-UHFFFAOYSA-N 456.436 3.738 5 1 JHBF O=C(C[C@@H]1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(F)cc2)CC1 1772580573 POLZSPXHMHFLFN-JOCHJYFZSA-N 475.480 3.569 5 1 JHBF O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(Cl)cc3)n[nH]c2c1=O)c1cccnc1 49089220 QHFBOGZEDHXQFJ-UHFFFAOYSA-N 487.863 3.794 5 1 JHBF C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 58512555 ZOJLYVTZVSTVRN-RBBKRZOGSA-N 494.592 3.563 5 1 JHBF O=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 72178170 FSVWEVJNSWBJHQ-HNENSFHCSA-N 458.858 3.853 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587748762 WHJQRAGQOBCRSE-DYBLOJMWSA-N 469.263 3.592 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587266087 ZAIKDKYUTFTEDP-FUXBKTLASA-N 481.219 3.584 5 1 JHBF Cn1cc([C@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C=O 962691190 BJQBCXHPRHGOTL-UNMCSNQZSA-N 491.397 3.795 5 1 JHBF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4041602 JWHCWJZNGFTMHP-JTHBVZDNSA-N 470.526 3.686 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)cc1[N+](=O)[O-] 586940891 JIUKUNUXNVGMIV-UHFFFAOYSA-N 464.422 3.829 5 1 JHBF O=[N+]([O-])c1cccnc1NCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587268706 JLLFGGPVCWZVFA-UHFFFAOYSA-N 458.887 3.932 5 1 JHBF Nc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 772601 QKGXSNPEFPZBME-FYYLOGMGSA-N 494.891 3.967 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)nc1)C2 66259325 UZCUJRHCBANHCD-ZDUSSCGKSA-N 454.336 3.869 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@H](C)CC)nc1-c1cccc([N+](=O)[O-])c1 82135473 APHDQZQOLUQHQA-QGZVFWFLSA-N 459.547 3.777 5 1 JHBF COc1ccc(/C=C\c2ncc([N+](=O)[O-])n2CCOC(=O)c2cccc3c2OCCO3)cc1 169337274 JDBKQNVIJNLFSF-YFHOEESVSA-N 451.435 3.599 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(F)cc(Br)c2[nH]1 587264895 ALCPSMIVULNWBQ-NXSYQRQQSA-N 454.212 3.815 5 1 JHBF Cc1c2ccccc2nc2c1c1cc(NC(=O)[C@@H]3CCCN3C(=N)N)ccc1n2CCN(C)C 653760798 CKJSAKPKHSRGMB-QFIPXVFZSA-N 457.582 3.509 5 1 JHBF CN[C@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 144478606 PBCZSGKMGDDXIJ-PCRPVJKISA-N 482.540 3.845 5 1 JHBF O=C1CN(c2cc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1CC1CCCCC1 1857606026 NLAMOJSBSJMIBN-UHFFFAOYSA-N 453.417 3.949 5 1 JHBF Cc1ccc(N2CCN(c3ccc4c(ncc5c4c(=O)c(C(=O)O)cn5C)c3F)CC2)cc1F 28762582 OSVDJKIMCZAGPP-UHFFFAOYSA-N 464.472 3.698 5 1 JHBF CC[C@H](C)[C@H](OCc1ccccc1)[C@@H]1[C@@H](C(=O)NCCCC(=O)O)N[C@@H](c2ccccc2)[C@H]1[N+](=O)[O-] 95594636 QVOCABMFVYARMW-BAWNTXPRSA-N 497.592 3.574 5 1 JHBF O=C(c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c([N+](=O)[O-])c1)N1CC=C(c2ccccc2)CC1 102730952 KIHUOENXZARPMD-WJNSRDFLSA-N 469.497 3.836 5 1 JHBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 141910433 GDEWEGOFIXJWNU-LOSJGSFVSA-N 490.512 3.955 5 1 JHBF COc1cc(OCc2nc3c(I)cnc(Cl)c3[nH]2)ccc1[N+](=O)[O-] 587262524 BMIRQUJZEFJGBY-UHFFFAOYSA-N 460.615 3.712 5 1 JHBF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC(=O)Cn4ccnc4)cc3)ncc2[N+](=O)[O-])c1 1772600561 XKZHHFXNWRSQBF-UHFFFAOYSA-N 499.491 3.832 5 1 JHBF NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1 15937508 GAQMXNGFJJSBIO-QGZVFWFLSA-N 461.316 3.526 5 3 JHBF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4055385 LCBKKBKKCOAGBG-TZIWHRDSSA-N 477.901 3.510 5 1 JHBF CC[C@@H](O)CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4206369 BRDXNUCYUCNBCX-BJZITVGISA-N 452.294 3.881 5 1 JHBF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12 587119418 XCRHMEHCCBNKAW-UHFFFAOYSA-N 494.455 3.652 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC[C@H](c2cnn3ccc(Br)cc23)C1 103299219 KCXDKVAJZGKNIR-AWEZNQCLSA-N 479.356 3.882 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6cc(O)ccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O 1857764618 AHSYSYIIGPUCMY-FIHZCICZSA-N 498.539 3.551 5 1 JHBF 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COc1ccc(C2=NN(C(C)=O)[C@H](c3ccc(C(=O)OCCn4c([N+](=O)[O-])cnc4C)cc3)C2)cc1 653791348 NPLNGNUAEBHRJI-QHCPKHFHSA-N 491.504 3.663 5 1 JHBF CC[C@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4206360 BRDXNUCYUCNBCX-FNHZYXHNSA-N 452.294 3.881 5 1 JHBF COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1 82148729 AUGAHCUGXCCQEJ-UHFFFAOYSA-N 463.494 3.917 5 1 JHBF COc1cc2c3c(c1)O[C@H](c1ccc(OCn4nc(C)c([N+](=O)[O-])c4C)c(OC)c1)[C@@H](C2)C3=O 587434052 PURBLDMNUIEVRV-BXKMTCNYSA-N 465.462 3.951 5 1 JHBF Cn1cc([C@]2(c3ccc([N+](=O)[O-])cc3)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C=O 962691187 BJQBCXHPRHGOTL-IRLDBZIGSA-N 491.397 3.795 5 1 JHBF O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(CSc2nnnn2-c2ccccc2)cc1 1857538910 MSKAJFOSUVZZLS-UHFFFAOYSA-N 475.534 3.705 5 1 JHBF COc1ccc2c(c1)O[C@@H](CO)[C@@H]2Oc1ccc2c(=O)oc3cc(OC)ccc3c2c1OC 13461103 XQGIMXOQGCIMSM-JTHBVZDNSA-N 450.443 3.845 5 1 JHBF biogenic CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19923937 JBULDSHIIYPJFT-XTRDBKMLSA-N 494.504 3.601 5 1 JHBF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C[C@H](O)CN(C)C)C(=O)NC3 27708121 XIXAQIBBURNBNH-OAHLLOKOSA-N 456.546 3.614 5 1 JHBF CNC(=O)c1cc(Oc2ccc(C3=NN(C(N)=S)[C@@H](c4cccc([N+](=O)[O-])c4)C3)cc2)ccn1 1857640457 PRAOBGIVTJHWIO-OAQYLSRUSA-N 476.518 3.536 5 1 JHBF O=C(NCc1ccc2c(c1)CN(C(=O)c1ccc(F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857768469 QOKBOZHVNKNXMY-UHFFFAOYSA-N 464.409 3.728 5 1 JHBF COc1ccc2[nH]c3c(C)c4ccnc(NCCCN5CCN(CCCN)CC5)c4cc3c2c1 28226711 RSNZOPVOLKGKOR-UHFFFAOYSA-N 460.626 3.955 5 1 JHBF COc1cc2c(C(=O)NCCCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5 28389104 ZWTQXNQLJGNTJR-UHFFFAOYSA-N 461.518 3.969 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)C)c(-n3cncn3)c2c1 587620502 DMUPHIZNBXNOCZ-UHFFFAOYSA-N 456.484 3.590 5 1 JHBF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4045185 MTEVOAXROPLKLQ-MADREEGWSA-N 488.972 3.929 5 1 JHBF CC[C@@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208024 ITTFXWNYMDQVBY-IQENXCSZSA-N 489.912 3.592 5 1 JHBF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055086 JFVCNUYEGBPICI-YJLNNSPDSA-N 452.294 3.881 5 1 JHBF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82075184 WLGKMDCUGFVVDX-HXUWFJFHSA-N 476.514 3.969 5 1 JHBF CS(=O)(=O)Nc1ccc(-n2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1Oc1ccccc1 1772636802 CBCWSMRPRJEYBA-UHFFFAOYSA-N 481.490 3.918 5 1 JHBF O=C(NCCCN1CCCC1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4049255 ADXKGHSYVRTKSE-IRLDBZIGSA-N 456.930 3.942 5 1 JHBF CCCCOc1c(OC)c([N+](=O)[O-])cc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12 72178968 LIFKXJIIMHZEDS-UHFFFAOYSA-N 457.458 3.735 5 1 JHBF CCOC(=O)C(=O)c1c(C(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619239 DIXCSZKCZFEJEH-UHFFFAOYSA-N 497.432 3.569 5 1 JHBF CCO/C(O)=C1\C(COCc2ccncc2)=NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 27713400 VXUOTIUANNIVBN-PZJQAWQVSA-N 467.478 3.998 5 1 JHBF O=C(O)c1cc2[nH]c(C[C@@H]3COCCO3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586911502 ZLNNEPDVQHFNNW-OAHLLOKOSA-N 472.453 3.803 5 1 JHBF COc1cccc2c(O)c3c(NCc4ccccn4)ccc(C(=O)NCCCN(C)C)c3nc12 299861741 IRUQTYDSOJCFHW-UHFFFAOYSA-N 459.550 3.791 5 1 JHBF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(Cn4cc(Cl)c([N+](=O)[O-])n4)c1)[C@@H](C2)C3=O 587422999 SCWPDPZJPKEXGJ-BTYIYWSLSA-N 455.854 3.999 5 1 JHBF Cn1cc([N+](=O)[O-])c(Oc2ccc([C@@H]3N[C@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)n1 962969406 FCKBXOSKOSGQPC-KSSFIOAISA-N 464.812 3.741 5 1 JHBF NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NC(=O)Cc1cc([N+](=O)[O-])ccc1-2 1772611174 HBTCQXYHSKZVTG-UHFFFAOYSA-N 455.430 3.833 5 1 JHBF Cc1nc([N+](=O)[O-])cn1C[C@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2Cl)CC1 1772621528 OSLZVFHLAYIKRR-ZDUSSCGKSA-N 490.438 3.608 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@H]1c1ccccn1 1911573696 FJQQUHPZFRBAME-CWWSAELMSA-N 475.512 3.616 5 1 JHBF O=C(c1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1)N1CCN(CCO)CC1 587272008 NCKITHCPSITAFX-UHFFFAOYSA-N 487.516 3.681 5 1 JHBF O=C(OCCc1ccccn1)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 82081505 XYEGOVCVNAKHSH-KRWDZBQOSA-N 466.519 3.751 5 1 JHBF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2coc3c([N+](=O)[O-])cc(F)cc3c2=O)N1 962690543 BDPVKMRFFWVVLV-GDBMZVCRSA-N 470.306 3.687 5 1 JHBF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2[N+](=O)[O-])n1 82075428 FPYRGSXTSLHDIX-LJQANCHMSA-N 476.514 3.969 5 1 JHBF Cn1c2ccccc2c(=NCCCN2CCOCC2)c2oc3ccc(OCC[N+](C)(C)C)cc3c21 1772605038 TUZIQLZFMOHIRR-UHFFFAOYSA-N 477.629 3.786 5 1 JHBF O[C@@H]1[C@@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)OC[C@@H](O)[C@H]1O 1858503 ZBCFRWVVLBKZQZ-QQUTXWOLSA-N 467.319 3.803 5 1 JHBF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cc12 587038046 POOPHLLEGRTMJX-MRVPVSSYSA-N 463.317 3.981 5 1 JHBF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)o1 586923213 GNFSOVPMJFIQCW-UHFFFAOYSA-N 492.311 3.820 5 1 JHBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c([N+](=O)[O-])cncc5[nH]4)[nH]c23)cc1 586952317 BMHJITPMBYFXMV-UHFFFAOYSA-N 464.463 3.824 5 1 JHBF CCOc1ccc(-c2nn(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)cc1OCC 587668959 JGSSSUAQEBVMCD-UHFFFAOYSA-N 491.504 3.923 5 1 JHBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@@H](C)n1cc([N+](=O)[O-])c(OC)n1 587865771 IHJFUDVSQIAYHR-LLVKDONJSA-N 453.377 3.982 5 1 JHBF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccc(OCn3cc([N+](=O)[O-])cn3)c2)N1 962707865 YRRLJDHPIFOOBI-OALUTQOASA-N 480.374 3.674 5 1 JHBF COc1ccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)c(OC)c1 1857548892 QXBWYHYMRRRACJ-UHFFFAOYSA-N 466.475 3.693 5 1 JHBF O=[N+]([O-])c1ccc2c(c1)-n1c(c3cccc[n+]3c1N1CCCC1)-c1c3cccc[n+]3c(N3CCCC3)n1-2 33917303 PGDHSFCJHKYRCT-UHFFFAOYSA-N 493.571 3.834 5 1 JHBF CN[C@H]1C[C@@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 103590237 PBCZSGKMGDDXIJ-WIMDQUDFSA-N 482.540 3.845 5 1 JHBF investigational CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4076998 UKJHUFUYNSOSSM-PBEJRMEISA-N 491.331 3.730 5 1 JHBF COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315 101308916 AWNRNVHRUCSKRX-FGYBOQAASA-N 460.530 3.991 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ncnn3C)c(C(C)C)c2c1 587620877 IRXAKWAAKOHJNH-UHFFFAOYSA-N 470.511 3.804 5 1 JHBF O=C(NCc1cccc([N+](=O)[O-])c1)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857766898 NPQYHNNYAPIRPJ-HXUWFJFHSA-N 481.892 3.543 5 1 JHBF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4051091 ABGMQKJFCBRABH-ISKFKSNPSA-N 475.457 3.611 5 1 JHBF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211470 QRSDYZFRPIMHON-POAQFYNOSA-N 491.331 3.778 5 1 JHBF CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCO[C@H](c3nnn[nH]3)C2)cc1[N+](=O)[O-] 13863837 WVCQICGGXLHQQZ-RQMBKDMJSA-N 480.550 3.996 5 1 JHBF CN(C)CCN1C(=O)c2c(c3c4ccccc4n(CCOCCO)c3c3[nH]c4ccccc4c23)C1=O 73240347 FCKRBDZWORCPGZ-UHFFFAOYSA-N 484.556 3.596 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298104 AXGSZSMUDFDNJS-FQNJNTOFSA-N 499.523 3.914 5 1 JHBF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 169686018 OUZAKSNMFLAHTK-CNNODRBYSA-N 466.494 3.507 5 1 JHBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCOCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723586 MEHFVNAGHWCXQS-FYYLOGMGSA-N 466.490 3.976 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3ccc(F)c(Br)c3[nH]2)cc1[N+](=O)[O-] 586940862 IKCSZIQQVODXDM-UHFFFAOYSA-N 475.321 3.573 5 1 JHBF CC(C)(C)N(Cc1c(F)c(F)c(F)c(F)c1F)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1 66252310 VVJDZGXPXJHYFN-UHFFFAOYSA-N 450.316 3.867 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)CN(C)[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253920449 AXGSZSMUDFDNJS-YNOBPPCASA-N 499.523 3.914 5 1 JHBF CN(Cc1ccccc1)C(=O)C[C@H]1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 1857617981 AYFNVKSCVMRQCT-LJQANCHMSA-N 455.511 3.638 5 1 JHBF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccccc2[N+](=O)[O-])CCO1 114100759 AJHKZDSTKPHNDO-RUZDIDTESA-N 483.565 3.642 5 1 JHBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCn1cc([N+](=O)[O-])c(OC)n1 587865984 RUSCWRQOFAIYLU-UHFFFAOYSA-N 453.377 3.811 5 1 JHBF O=C(O)c1cccc2c1CCN[C@]21C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21 963128134 ZSOZAJYBBKBOJD-XMMPIXPASA-N 463.877 3.883 5 1 JHBF O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 13553644 LTOGDGSKXBJBNI-UHFFFAOYSA-N 484.812 3.530 5 1 JHBF Cc1cccc(N2CCN(C(=O)c3ccc(SCCN4CCOCC4)c([N+](=O)[O-])c3)C[C@@H]2C)c1 20663512 CTKLZHJEDZHYIS-FQEVSTJZSA-N 484.622 3.678 5 1 JHBF C[C@@](O)(COc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 1857580892 CXNMQZYJOXAGPQ-OAHLLOKOSA-N 453.295 3.796 5 1 JHBF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 84725913 ADGANQUGCAZZGH-QHCPKHFHSA-N 483.488 3.635 5 1 JHBF O=C(c1cc([N+](=O)[O-])ccc1Br)c1c(CO)oc2cc(Br)cnc12 587274441 VTBSFEQZOCTOSY-UHFFFAOYSA-N 456.046 3.984 5 1 JHBF Cn1ccc2ccc3c4[nH]c5c(CCN6CCC(C(N)=O)CC6)cccc5c4c4c(c3c21)C(=O)NC4=O 13535117 LEJHMQJABOLACY-UHFFFAOYSA-N 493.567 3.589 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(I)c2[nH]1 587267367 XPCJRMSGVMZCOL-RTHLEPHNSA-N 483.222 3.518 5 1 JHBF CN(C)/C=C(\n1cc([N+](=O)[O-])cn1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343626 UKNWPNPKCGBMJW-TXXVFEKGSA-N 452.442 3.814 5 1 JHBF COC(=O)c1c(-c2ccccn2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620754 GKOOTDAYFGSUGM-UHFFFAOYSA-N 482.474 3.734 5 1 JHBF O=C(CN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CN4CCCCC4)c3nc12 45299730 OCSNYSDZUHNRMN-UHFFFAOYSA-N 487.648 3.592 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O[C@H](C)C(=O)O 587745181 GSICLKVONZCTGS-CLFVBBPSSA-N 483.290 3.981 5 1 JHBF CNC(=O)c1cc(Oc2ccc([C@H]3CC(c4ccc([N+](=O)[O-])cc4)=NN3C(N)=S)cc2)ccn1 1857759802 DWPPYBQDPYGABF-OAQYLSRUSA-N 476.518 3.536 5 1 JHBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043652 UPOHNGRGWOVJHL-ANZJIFDASA-N 486.956 3.826 5 1 JHBF CC[C@@H](O)CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4206362 BRDXNUCYUCNBCX-LJHODMEESA-N 452.294 3.881 5 1 JHBF O=C(c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1)n1ncc2ccc(Cl)cc2c1=O 587651667 XKIBKDSRENIRPN-UHFFFAOYSA-N 488.685 3.654 5 1 JHBF CC(C)C[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)NC(=O)Cc1ccc2ccccc2c1 13726196 AKYKXMGNIITTBX-JOCHJYFZSA-O 451.524 3.753 5 1 JHBF O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NCCN1CCOCC1 26719524 GHRBXKFGXPOEGA-UHFFFAOYSA-N 495.583 3.511 5 1 JHBF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 772799 QRSDYZFRPIMHON-HQRMLTQVSA-N 491.331 3.778 5 1 JHBF Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587273568 ISQLVVDVJMNJRL-UHFFFAOYSA-N 480.428 3.844 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cn3ccnc3C)c2c1 587621620 XFOFUZQEZPNBSN-UHFFFAOYSA-N 455.496 3.747 5 1 JHBF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1 586937457 PUMSFGGGISOKAP-JTQLQIEISA-N 453.318 3.977 5 1 JHBF CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080840 HAMQCAUQCKBNHT-LJQANCHMSA-N 452.536 3.976 5 1 JHBF COC(=O)C(=O)C[C@@]1(c2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338841 SAVSSQVWBUHOBA-RDGATRHJSA-N 479.416 3.826 5 1 JHBF COc1cc2c3c(c1)O[C@@](CN1C(=O)c4ccccc4C1=O)(c1ccccc1[N+](=O)[O-])[C@@H](C2)C3=O 587433075 NCVHPCHORYNQRB-SIBVEZHUSA-N 470.437 3.543 5 1 JHBF C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C(=O)N(C)C 1772613390 QARQZUOEVULKFX-UHFFFAOYSA-N 492.539 3.766 5 1 JHBF COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)cc(OC)c1O 13381018 KYMAQUKJWPJDTA-XXBNENTESA-N 496.468 3.560 5 1 JHBF biogenic COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 587264297 LAOQECSGFRKVGD-UHFFFAOYSA-N 483.462 3.780 5 1 JHBF COc1cc2c(cc1OC)CN(CCCCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2 1857750403 SIGDNFVYSDYHMR-UHFFFAOYSA-N 472.929 3.814 5 1 JHBF COc1ccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 59796499 ORGQCORWSNJSAD-SHQCIBLASA-N 486.528 3.525 5 3 JHBF aggregator CCCCOCCCNC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 82081269 HCUNSEBJKDQJTD-QGZVFWFLSA-N 474.583 3.894 5 1 JHBF O[C@H]1[C@@H](O)[C@H](O)CO[C@@H]1n1c2ccc(Br)cc2c2ccc3c4ccccc4[nH]c3c21 254169997 ZBCFRWVVLBKZQZ-PVSGBFIBSA-N 467.319 3.803 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@H]1c1ccco1 1911571284 DJLIRQMAHYBORP-XDDOSOJWSA-N 464.485 3.814 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723539 WCCUXJWFNPOFOM-RBBKRZOGSA-N 452.463 3.968 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3F)n1)C2 1772633067 AQAJBBFTMFOPRA-CYBMUJFWSA-N 454.336 3.869 5 1 JHBF COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C[C@H](O)CN(C)C)c4c1n2C)CNC3=O 14944026 JDXVWYHQOPZQNB-OAHLLOKOSA-N 456.546 3.614 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c(F)c2[nH]1 587263553 BZJDLWUJZFQKQU-JKYUHCHBSA-N 454.212 3.815 5 1 JHBF CCOC(=O)Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587777355 HABCSNUXTLRUFX-UHFFFAOYSA-N 458.426 3.951 5 1 JHBF O=C(N/C(C(=O)N1CCCCC1)=C(\Cl)c1cccc2c1OCO2)c1ccc([N+](=O)[O-])cc1 72178312 UCHVDYSZOWHIHN-HNENSFHCSA-N 457.870 3.673 5 1 JHBF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](c1ccc([N+](=O)[O-])cc1)N2 84671431 HBJVSXNUGUUCRL-JOCHJYFZSA-N 464.453 3.869 5 1 JHBF COc1ccc(-c2nnc(-c3ccc4nc(C[C@@H]5C(=O)C[C@@H](C)[C@H]5C[N+](=O)[O-])[nH]c4c3)o2)cc1 587266226 ZFCPGFGWLKMUNM-JEBQAFNWSA-N 461.478 3.949 5 1 JHBF Cn1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1C=O 962691188 BJQBCXHPRHGOTL-RBBKRZOGSA-N 491.397 3.795 5 1 JHBF O=C(O)c1cccc2c1CCN[C@]2(/C=C(\NNc1ncccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F 963124043 QESNPEJQJPACFG-DZXKJOIRSA-N 491.348 3.654 5 1 JHBF COc1cc2c(OCCN3CCOCC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5 1857745339 OXGUPTXBIBDYJO-UHFFFAOYSA-N 462.502 3.998 5 1 JHBF CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC)c1OC 1551097 ODBWMWPTKWDFGF-UHFFFAOYSA-N 455.511 3.900 5 1 JHBF O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(N2CCOCC2)n3Cc2ccccc2)cc1 13607510 IHQICKGSZFEXQL-UHFFFAOYSA-N 462.535 3.912 5 1 JHBF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)c1 586931181 XQJGBSMLQGBQIM-UHFFFAOYSA-N 458.544 3.554 5 1 JHBF Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCc4cccs4)c3nc12 1857547905 RIJZAOOOZKUWPW-UHFFFAOYSA-N 469.570 3.671 5 1 JHBF CC[C@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2c[nH]c3nccc-3c21 1857766197 OPJAHFPWRJDNDC-OAHLLOKOSA-N 462.428 3.629 5 1 JHBF Cc1nn(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2c1c(=O)[nH]c1ccc([N+](=O)[O-])cc12 13588969 XSAFUCGNHKGBLZ-UHFFFAOYSA-N 489.513 3.562 5 1 JHBF C[C@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](O)[C@@H]1O 28475634 SWCLUMXYGOQPKF-RMILYIIASA-N 469.497 3.684 5 1 JHBF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cc(N)ccc1[N+](=O)[O-] 13444903 UHYJRLCDGNNSDD-FYJGNVAPSA-N 470.482 3.831 5 1 JHBF NCCCNCCCCNCCCNCCCCCNC(=O)c1c2ccccc2nc2ccccc12 27557018 IJXUILITAKEPRY-UHFFFAOYSA-N 492.712 3.576 5 1 JHBF C[C@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66157114 USJYNMFXQYNONZ-JNHSIYEJSA-N 488.382 3.902 5 1 JHBF O=C(NCc1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 103765132 BYZMBNJALWXFPP-JYFHCDHNSA-N 456.502 3.516 5 3 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CCOCC1 770920 VVTQGKSYBGLULH-PZJWPPBQSA-N 459.886 3.598 5 1 JHBF CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(S(C)(=O)=O)cc1 14970326 MERHVMGGAUMJAS-UHFFFAOYSA-N 452.507 3.889 5 1 JHBF CCOC(=O)C1CCN(c2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2[N+](=O)[O-])CC1 587391333 VLTXBCYINLXMMU-JOCHJYFZSA-N 453.495 3.971 5 1 JHBF CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1 45253679 DMYRDNIPXHYLPR-UHFFFAOYSA-N 452.511 3.844 5 1 JHBF COc1ccc(-c2csc(N[C@@H](Cc3c[nH]cn3)C(=O)NC3CCCCC3)n2)cc1[N+](=O)[O-] 82192213 JZKWCPLJDOMPIZ-KRWDZBQOSA-N 470.555 3.922 5 1 JHBF COc1cccc(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)c1 299859567 IGESQJILJVBYPE-UHFFFAOYSA-N 494.451 3.555 5 1 JHBF CC[C@H]1O[C@@]1(C)c1cc(=O)c2c(CC(=O)O)cc3cc4c(c(O)c3c2o1)C(=O)CC[C@@H]4OC(C)=O 13890085 OBQDKVJMMATTQP-CUAXAMRHSA-N 480.469 3.884 5 1 JHBF in-vitro O[C@H]1CO[C@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)[C@@H](O)[C@@H]1O 31895859 ZBCFRWVVLBKZQZ-AWDZXFJFSA-N 467.319 3.803 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1 1772598321 FFVPAZFDWUJIGH-UHFFFAOYSA-N 457.424 3.948 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6cc(O)ccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@H]1O 2356334142 AHSYSYIIGPUCMY-OKZBKGNYSA-N 498.539 3.551 5 1 JHBF O=C(N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1 3933597 CBWGSRNEOFXWKO-BYVYTNPCSA-O 469.652 3.850 5 1 JHBF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@@H](c1ccc([N+](=O)[O-])cc1)N2 84671432 HBJVSXNUGUUCRL-QFIPXVFZSA-N 464.453 3.869 5 1 JHBF CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(c3cc(F)ccc3oc2=O)O[C@]1(O)C(F)(F)F 95558873 OUGKDGBTYWUGLP-WJPUGNRLSA-N 497.353 3.795 5 1 JHBF CCOC(=O)c1cc(NC(=O)c2cc(N)cc(OC)c2)cc(NC(=O)c2cccc([N+](=O)[O-])c2)c1 27315332 KGKPAFSWOFVZLD-UHFFFAOYSA-N 478.461 3.867 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O[C@H](C)C(=O)O 587576231 NONKRNBQPISUKM-HITUBZBOSA-N 481.413 3.864 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2ccsc2CCN1Cc1cccn1C 962368650 BGARPGGHPVANCP-HSZRJFAPSA-N 453.520 3.694 5 1 JHBF COc1cc2c(OCCN3CCN(C)CC3)nc3c4cc5c(cc4ccc3c2cc1OC)OCO5 1857629994 PHJQVIWTUJQVAY-UHFFFAOYSA-N 475.545 3.913 5 1 JHBF CNCCOCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(CCN(C)C)C3=O 73195990 VBRNSMXUQUDCFP-UHFFFAOYSA-N 497.599 3.823 5 1 JHBF O=C1COc2cc(Br)ccc2N1CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587000599 RKCGKJBIANTQJO-UHFFFAOYSA-N 496.115 3.964 5 1 JHBF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 1857540637 CONRLYITUPHTMN-IPJJNNNSSA-N 471.406 3.904 5 1 JHBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)CC1 587268816 BDCLNLVHBVPLSA-UHFFFAOYSA-N 454.796 3.905 5 1 JHBF Cc1nc2nc(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)[nH]c2cc1Br 587079034 FKMGELPLZJMKGG-UHFFFAOYSA-N 452.656 3.799 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3nnc4ccccc43)c2c1 587621509 WGJSXJWGXCVQNF-UHFFFAOYSA-N 478.490 3.928 5 1 JHBF O=[N+]([O-])c1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1[N+](=O)[O-] 587171576 SJLMGVUXKJSWOK-LJQANCHMSA-N 471.426 3.586 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)c(F)c2[nH]1 587265966 YMRBHEPXNLOKGJ-RWBAJPLHSA-N 472.202 3.954 5 1 JHBF C[C@@]1(CC(=O)Nc2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962705203 VBSCNYGVVKCNIE-APWZRJJASA-N 455.364 3.596 5 1 JHBF COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@H](C)[C@@H](C)[C@H]4C)cc4c(=O)oc1c2c34 2356461664 OYBJAKYPNKQOJP-RAEDIIAESA-N 456.447 3.857 5 1 JHBF O=C(OC[C@H]1COCCOCCOCCOCCOCCO1)c1c2ccccc2cc2ccccc12 1772623286 HSIUJGALJOPWRE-XMMPIXPASA-N 498.572 3.632 5 1 JHBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@H](O)[C@H]1O 36411148 SWCLUMXYGOQPKF-OTHVEVMISA-N 469.497 3.684 5 1 JHBF COC(=O)C(=O)C[C@@]1(c2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338839 SAVSSQVWBUHOBA-DHLKQENFSA-N 479.416 3.826 5 1 JHBF O=c1c2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2nc2n1CCc1c-2[nH]c2ccccc12 1857538812 YDAQUJGTXJONTG-UHFFFAOYSA-N 487.497 3.810 5 1 JHBF O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1 58568320 RJQGVHNEWQHPDX-RUDMXATFSA-N 457.398 3.891 5 1 JHBF O[C@@H]1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)[C@H](O)C6)cc4)cc3)CCC1CC2 71341044 GKUKDDDHIAXEJH-DEGGAKRUSA-N 462.678 3.674 5 1 JHBF O=C1CC2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)Oc2c1ccc1c2CCCC1 587532399 MLMYPGBYERAFDM-UHFFFAOYSA-N 456.520 3.662 5 1 JHBF CC[C@@H](C)[C@@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055928 YVTWGXUOPLKBGP-KXOWBSBZSA-N 489.912 3.592 5 1 JHBF O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1csc(-c2ccccc2[N+](=O)[O-])n1 82075426 FPYRGSXTSLHDIX-IBGZPJMESA-N 476.514 3.969 5 1 JHBF O=[N+]([O-])c1cc(CSc2nnc(CCCN3CCN(Cc4ccccc4)CC3)o2)cc([N+](=O)[O-])c1 1772580396 DOJDGBXYTVOBME-UHFFFAOYSA-N 498.565 3.929 5 1 JHBF C[C@H]1CCCCN1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] 15936259 OCPFXSLOPPLZAV-PGRDOPGGSA-N 467.570 3.618 5 3 JHBF O=C(c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1)N1CCOCC1 82224580 SYLICANEEGSPNG-UHFFFAOYSA-N 453.886 3.790 5 1 JHBF CCNc1nc(NCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 82118782 RFKYMHXGMRDFFU-UHFFFAOYSA-N 496.568 3.928 5 1 JHBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC 767720 VWFGOOKMVLAOGD-UPVQGACJSA-N 476.489 3.602 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215203 KFCIIUOLWUZZLT-OLZBZTILSA-N 463.531 3.861 5 1 JHBF NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1 13878914 DDDDLQQWSLOQDT-OAQYLSRUSA-N 450.470 3.735 5 3 JHBF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 473130615 LCPYSDJBXZLZLO-UHFFFAOYSA-N 452.430 3.979 5 1 JHBF O=C1Nc2ccccc2[C@@]12N1CSC[C@@H]1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@]21C(=O)Oc2ccccc21 1772576668 MIUDKXDMQCBXBR-SUVBRTNGSA-N 485.521 3.772 5 1 JHBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)CN(C)C 4212242 QQRPEJSHMIKFGH-ITEAAPOESA-N 464.563 3.692 5 1 JHBF CC[N+](C)(CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC)cc12 28474432 YHVIOMNAUGFZNJ-UHFFFAOYSA-O 458.604 3.874 5 1 JHBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2c1 587092710 XACAIFUBZFIWQQ-UHFFFAOYSA-N 496.427 3.706 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCC2)nc1-c1cccc([N+](=O)[O-])c1 82135201 GXTXKGCBABRFNQ-UHFFFAOYSA-N 471.558 3.922 5 1 JHBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587264706 JUVKPZBQHRUNFL-NSHDSACASA-N 450.415 3.612 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587262179 FTMGXNXTFMBJBL-OAHLLOKOSA-N 453.499 3.574 5 1 JHBF COc1cccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1 59796510 JGLYKVTXONJOFT-SHQCIBLASA-N 486.528 3.525 5 3 JHBF aggregator CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 1857540638 CONRLYITUPHTMN-JQVVWYNYSA-N 471.406 3.904 5 1 JHBF COC(=O)c1c(-c2ccncc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621560 XNXVZGORJPPAGV-UHFFFAOYSA-N 482.474 3.734 5 1 JHBF CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N(C)C)c([N+](=O)[O-])c2)CC1 13814867 JHAUMXZLLWOYET-PKNBQFBNSA-N 454.552 3.516 5 1 JHBF O=[N+]([O-])c1cc2nc(-c3sccc3S(=O)(=O)NCc3cccs3)[nH]c2cc1[N+](=O)[O-] 586945321 GJDQXZPJVOLDRD-UHFFFAOYSA-N 465.494 3.648 5 1 JHBF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC 82085087 MKJSAPOWIDRQLY-IBGZPJMESA-N 496.545 3.657 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586947941 BWCINNGELNEALF-FQEVSTJZSA-N 466.479 3.971 5 1 JHBF O=[N+]([O-])c1cncc2nc(-c3cc(I)ccc3I)[nH]c12 587178625 HEQCIGZZBCMEPA-UHFFFAOYSA-N 492.014 3.742 5 1 JHBF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085693 LXZGSUDBRNZGAV-UHFFFAOYSA-N 493.589 3.571 5 1 JHBF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@@H]2C(=O)CN(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 169717338 KOEFDWPPWOCKAH-QHCPKHFHSA-N 497.504 3.569 5 1 JHBF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4051109 ABGMQKJFCBRABH-UPVQGACJSA-N 475.457 3.611 5 1 JHBF CCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(NC(=O)c2cc(N)cc([N+](=O)[O-])c2)c1 27311453 BZIUJOYCYKODHD-UHFFFAOYSA-N 493.432 3.767 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3ccncc3)c2c1 587621166 QVFFHMDGIVPZET-UHFFFAOYSA-N 466.475 3.820 5 1 JHBF COc1cc2c(cc1OC)[C@@]13CC[N@+]4(Cc5ccccc5)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@H]34 253793490 XFMQETLKDRNYRE-AZCMBICUSA-N 485.604 3.825 5 1 JHBF in-vitro C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587264556 NRRVEHOCBVMDBB-WJWGPLDTSA-N 481.219 3.584 5 1 JHBF CCOc1ccc(-c2nn(C(=O)Cn3cc([N+](=O)[O-])c(C)n3)c(=O)c3ccccc23)cc1OCC 587669877 QPWIEPOLWFHYTC-UHFFFAOYSA-N 477.477 3.614 5 1 JHBF CO[P@]1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1 13659975 PIHSYEZZJNURHZ-QSAIWZQVSA-N 452.425 3.926 5 3 JHBF O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1 73198903 SFHAKEGEUGENFJ-UHFFFAOYSA-N 479.581 3.755 5 1 JHBF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc([N+](=O)[O-])cc1)NC[C@@H]1CCCO1 100705969 UJWLFWWRXQLNTQ-INIZCTEOSA-N 479.518 3.526 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](C)Cn1nc(C)c([N+](=O)[O-])c1C 587868170 HOBOSCMSFUYHHJ-JTQLQIEISA-N 452.393 3.671 5 1 JHBF CN1CCC[C@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081090 KXRHDPSSOMLACN-AZUAARDMSA-N 494.573 3.697 5 1 JHBF COc1ccc(CCn2c(=O)c3ccccc3c3nc4ccc(NCCN5CCOCC5)cn4c32)cc1 103232351 XZGVUFDRHKFZIY-UHFFFAOYSA-N 497.599 3.798 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@H]1C[N+](=O)[O-] 587262984 ITXXXJBVCYHYHZ-QNSHHTMESA-N 450.211 3.885 5 1 JHBF CC[C@@H](C(=O)NCC(F)(F)F)n1c(=O)c2cc(OC)c(OC)cc2c2c[nH]c3nccc-3c21 1857653774 OPJAHFPWRJDNDC-HNNXBMFYSA-N 462.428 3.629 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Cl)c(Br)cnc2[nH]1 587264386 MTXLXGLSWZJDFH-PWCHPLFNSA-N 471.655 3.724 5 1 JHBF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@]21C[C@]2([N+](=O)[O-])CN3CCC[C@H]3C[C@@H]2C1(C)C 1575846 LUESCPPTDJZZQN-GYVBHNQKSA-N 467.566 3.574 5 1 JHBF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 9441714 IDMNVJATNRYARH-YWVKMMECSA-N 474.105 3.814 5 1 JHBF O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1)Nc1ccccc1[N+](=O)[O-] 96168009 PUGFJFWZJHNMFQ-UHFFFAOYSA-N 456.436 3.738 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](OC)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 200457883 CGPUWJWCVCFERF-HMWZOHBLSA-N 482.540 3.938 5 1 JHBF O=C(CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)Nc1ccccc1 1549271 JKHBZFDAGCVQJB-VWLOTQADSA-N 496.523 3.844 5 1 JHBF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1 29061386 HQFMQWRLYXYQNZ-INIZCTEOSA-N 453.402 3.593 5 1 JHBF CCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82080922 UPGJIOPAEZZAOY-GOSISDBHSA-N 452.536 3.976 5 1 JHBF CCOC(=O)C1=Cc2ccccc2O[C@@]1(OCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)C(F)(F)F 169309324 DHPYKWYEHFIPHI-OAQYLSRUSA-N 490.394 3.990 5 1 JHBF COc1cc(-c2onc(C(C)(C)C)c2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC 775697 FJESJIWOLGLOFA-MRXNPFEDSA-N 483.521 3.898 5 1 JHBF OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3ccc4c5cc(Cl)ccc5[nH]c4c32)[C@H](O)[C@@H](O)[C@@H]1O 85599972 SZUVYWLTIGVGME-REXJZNOJSA-N 487.339 3.708 5 1 JHBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1 773929 AXPJJNYUWROWHX-FUHWJXTLSA-N 481.461 3.687 5 1 JHBF CCCCNC(=O)[C@H]1C(c2ccccc2OCC)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4152687 JVDATTRZXFFCBJ-RBBKRZOGSA-N 455.467 3.730 5 1 JHBF O=C1CCNC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 13587504 ZZYVXLSQMIKCKV-JOCHJYFZSA-N 460.490 3.979 5 1 JHBF [O-][N+]1(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CCOCC1 21289110 NMCVYFXROBUBLX-UHFFFAOYSA-N 459.348 3.678 5 1 JHBF COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1O 28712803 NMUIIBINAGQAHR-QFIPXVFZSA-N 499.483 3.839 5 1 JHBF COc1c2c(cc3c1c(=O)c1cc4ccccc4nc1n3C)OC(C)(C)[C@@H](OC(C)=O)[C@H]2OC(C)=O 299821488 JLSPYHGDHQUWDT-DQEYMECFSA-N 490.512 3.955 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747171 MTOMLJSLZLWCOK-PRWKNARSSA-N 465.275 3.672 5 1 JHBF CCCCN(CCCC)CCNC(=O)[C@@H](C)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82083470 DTNDQFBNXFLIHB-QGZVFWFLSA-N 475.615 3.855 5 1 JHBF CCCc1nn(C)c2c(=O)nc(-c3cc(C4=CC[C@@H](CC(=O)NO)CC4)ccc3OCC)[nH]c12 224512203 SXCSLLBVFPUGIZ-OAHLLOKOSA-N 465.554 3.754 5 1 JHBF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 587232531 YPLINNDIVLVTPE-UHFFFAOYSA-N 468.517 3.607 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)[C@H](O)NC4=O 27321020 YSVVBGPTTSJYPA-XEDQVFLKSA-N 482.540 3.845 5 1 JHBF COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@@H](C)[C@H](C)[C@H]4C)cc4c(=O)oc1c2c34 238765998 OYBJAKYPNKQOJP-GTZQTUAASA-N 456.447 3.857 5 1 JHBF CO[C@H]1[C@@H](N(C)C)[C@H](O)[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 238766343 NWBZGGZTDXTDIL-ZWWPDORQSA-N 496.567 3.667 5 1 JHBF CO[P@@]1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1 13659977 PIHSYEZZJNURHZ-FWQZJQRASA-N 452.425 3.926 5 3 JHBF CS(=O)(=O)c1ccc(-c2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)s2)cc1[N+](=O)[O-] 84690550 RJBHRIIEYCYSRK-UHFFFAOYSA-N 461.565 3.820 5 1 JHBF COC(=O)[C@@]1(O)C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 100079624 KOZFSFOOLUUIGY-OALGXETFSA-N 467.481 3.655 5 1 JHBF in-vitro Cc1ccc(S(=O)(=O)n2cc(CN3CCN(c4nc5ccccc5c5ccccc45)CC3)nn2)cc1 103247845 VKBVJWBXSHVXKD-UHFFFAOYSA-N 498.612 3.847 5 1 JHBF COc1cc2c3c(c1)O[C@H](c1ccc(OC)c(Cn4cc(Cl)c([N+](=O)[O-])n4)c1)[C@@H](C2)C3=O 587423001 SCWPDPZJPKEXGJ-YCRPNKLZSA-N 455.854 3.999 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587748738 VZZGZTKGMHWBFJ-BIBXISHDSA-N 465.275 3.672 5 1 JHBF Cc1nnn(-c2cccc(Cl)c2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 84652677 WXDRAAWJKSCGSS-UHFFFAOYSA-N 461.309 3.753 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 169324639 CCJODDVJTNULFT-WRALFONMSA-N 459.458 3.910 5 1 JHBF O=[N+]([O-])c1cc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2cc1[N+](=O)[O-] 586944109 KVVSCCJYVSQPPF-UHFFFAOYSA-N 473.492 3.629 5 1 JHBF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@@H](C[N+](C)(C)C)C4)C(=O)NC2=O)c2ccccc21 13861127 ACDXNHQLUBRPFY-GOSISDBHSA-O 467.593 3.969 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(F)c(Br)c2[nH]1 587263700 CNAJJXLLIFXARF-JKYUHCHBSA-N 454.212 3.815 5 1 JHBF CN1CC(=O)N([C@@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O 13587501 LCZJRNQREDWPOJ-QFIPXVFZSA-N 460.490 3.931 5 1 JHBF CC[C@H](O)CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 775120 LXAHJNUJIGGANN-LBPRGKRZSA-N 459.430 3.574 5 1 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCN(CC)CC 4212607 BVSFAQQEBSJDKW-FGZHOGPDSA-N 462.547 3.795 5 1 JHBF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3COC(=O)C3=C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]12 2356875220 SGOUSTXCSCZUBQ-SVLHQOMZSA-N 457.479 3.609 5 1 JHBF O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(F)cc3)n[nH]c2c1=O)c1ccccc1 49033837 JZYYZOIUGDCPNW-UHFFFAOYSA-N 470.420 3.885 5 1 JHBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 49785123 JJNDZPAFHHQDRU-HSZRJFAPSA-N 466.490 3.763 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587668101 ZSQRLURPYYWKEC-UHFFFAOYSA-N 490.520 3.677 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCC(C)(C)CO 4216613 AYCTVZFLJGAFHK-SFTDATJTSA-N 465.547 3.761 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4cc(Br)cc(F)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262916 IBSGAEXIRFRUAB-UHFFFAOYSA-N 462.279 3.856 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOC(=O)N[C@H](n1cnc2ccccc21)C(Cl)(Cl)Cl 1857582358 LVYFERPBWQVAPX-CQSZACIVSA-N 461.693 3.745 5 1 JHBF Cc1ccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 61695567 RCWPOCZDTRGRIQ-SQHAQQRYSA-N 470.529 3.825 5 3 JHBF aggregator Cc1c(I)cnn1[C@@H](C)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587181053 MDYQFNMFENBDIU-ZETCQYMHSA-N 476.072 3.952 5 1 JHBF COc1cc(OC)c([C@@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1 58563888 WZUZZJOQIBQWOW-KDOFPFPSSA-N 488.928 3.808 5 1 JHBF CC(=O)N[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857761996 PTQKRNULLCXNRU-FYTWVXJKSA-N 480.524 3.617 5 1 JHBF O=C(NCCOCCO)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2482169 LKYFSMVYNVNDEV-UHFFFAOYSA-N 466.277 3.962 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587261829 DCEPWJWLZFAWSV-JLZZUVOBSA-N 476.942 3.678 5 1 JHBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc2ccc(Br)cn12 96939370 HFBKLGUSXGPTTA-UHFFFAOYSA-N 464.219 3.998 5 1 JHBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2c(Br)ccc(Br)c2[nH]1 587266045 UTGDGAULFPVGDT-JTQLQIEISA-N 456.094 3.944 5 1 JHBF O=C(O)[C@@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@@H](c2coc3c([N+](=O)[O-])cc(F)cc3c2=O)N1 962690555 BDPVKMRFFWVVLV-HOCLYGCPSA-N 470.306 3.687 5 1 JHBF O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1 45287812 OHEROEWEYKALPB-QFIPXVFZSA-N 472.457 3.754 5 1 JHBF COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1 13761488 IUBQFXBBEJQVMV-VWLOTQADSA-N 461.426 3.731 5 1 JHBF O=C(OCCc1ccccn1)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085449 JXORFLWMBXUZDJ-LJQANCHMSA-N 452.492 3.504 5 1 JHBF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 82216957 QODNQSXTVHNXRC-JHOJWFKBSA-N 465.554 3.689 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cncc([N+](=O)[O-])c2[nH]1 586949217 VHQLPSYSWPEZQT-UHFFFAOYSA-N 454.424 3.551 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587273807 VEMFICSWMDIDMF-KBPBESRZSA-N 478.305 3.542 5 1 JHBF O=c1nc(N2CCN(C(=S)Nc3ccc([N+](=O)[O-])cc3)CC2)sc2ccc(Cl)cc12 1772571223 KBZXOUQMPVMDRN-UHFFFAOYSA-N 461.956 3.737 5 1 JHBF O=C(NCCc1cccs1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 61695565 KMSALHUCZNBRKQ-WIOPSUGQSA-N 476.558 3.620 5 3 JHBF COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2cc1OC 13474823 GNGBIGUXPLIBAG-UHFFFAOYSA-N 488.957 3.728 5 1 JHBF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3cc([N+](=O)[O-])ccc23)cc1 29061381 HQFMQWRLYXYQNZ-MRXNPFEDSA-N 453.402 3.593 5 1 JHBF O=C1C(=Cc2ccc([N+](=O)[O-])s2)C(=O)N(C2CCCCC2)S(=O)(=O)N1C1CCCCC1 36446004 GUCNUYSYPOKANF-UHFFFAOYSA-N 467.569 3.621 5 1 JHBF Cc1c(Br)ccc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c12 587263537 BSTMUUGBUJDIEG-JDNHERCYSA-N 450.249 3.984 5 1 JHBF Cc1cccc([N+](=O)[O-])c1C(=O)OC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1 653813156 HJKZFVHRFLOXGB-UFBKIKKCSA-N 479.533 3.707 5 1 JHBF COc1ccc([C@@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1Cn1ccc([N+](=O)[O-])n1 962635898 NCJQVDBJYTWIMD-IQMFZBJNSA-N 452.511 3.831 5 1 JHBF O=C(c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1 82147700 IWQXQSWQBIQJJH-UHFFFAOYSA-N 453.886 3.790 5 1 JHBF COC(=O)SC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N1C(=O)OC 96272042 XZXOCOTXFGUHSA-OAHLLOKOSA-N 451.457 3.799 5 1 JHBF Cc1cc(Br)c2[nH]c([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)nc2c1 587265538 VVISSWSJDKKNSZ-BJOHPYRUSA-N 450.249 3.984 5 1 JHBF COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2cc(O)c(OC)c([N+](=O)[O-])c2)cc(OC)c1OC 653692812 LQEZSOHPROITLZ-QPPBQGQZSA-N 496.472 3.870 5 1 JHBF CO[C@@H]1[C@H](N)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356795237 LSUPPPFXULBCSG-YXJKRRRUSA-N 466.497 3.734 5 1 JHBF COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc([N+](=O)[O-])cc3)C1)CC2 13558927 DINYFIDAEWWIIO-FQEVSTJZSA-N 469.538 3.544 5 1 JHBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1 169723544 QWIZUVMIMXXQCC-GGAORHGYSA-N 482.489 3.977 5 1 JHBF CO[C@H]1[C@H](O)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356740758 IKKDKFBAYKPYTC-WAQUKDGYSA-N 467.481 3.767 5 1 JHBF COc1cc(OC)nc(Oc2cccc3c(C)nn(Cc4cc(C)ccc4[N+](=O)[O-])c(=O)c23)n1 103296343 KQGJEYMOMZSXSP-UHFFFAOYSA-N 463.450 3.569 5 1 JHBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 137800340 GDEWEGOFIXJWNU-JWQCQUIFSA-N 490.512 3.955 5 1 JHBF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587121194 XCSWYKJKWKETGL-UHFFFAOYSA-N 485.220 3.658 5 1 JHBF O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)n1ncc2ccc(Cl)cc2c1=O 587651358 RERFRMHBWRVMTB-UHFFFAOYSA-N 460.233 3.533 5 1 JHBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1 82135366 KPLJHZPGBBGTQX-UHFFFAOYSA-N 461.522 3.859 5 1 JHBF CC(C)CN(C)c1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(-c2ccc([N+](=O)[O-])cc2)n1 82148845 GMBQZAKJPOKKEX-UHFFFAOYSA-N 463.494 3.803 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3ccc(Br)c(C)c3[nH]2)cc1[N+](=O)[O-] 586941023 MSSRDYBVRSKBKH-UHFFFAOYSA-N 471.358 3.742 5 1 JHBF CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccc(O)cc6n2c5c31)C(=O)NC4=O 2356808442 YUJHUJAMGPGPED-HRCJJSCUSA-N 496.523 3.700 5 1 JHBF C[C@@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66157112 USJYNMFXQYNONZ-VUVCYMEASA-N 488.382 3.902 5 1 JHBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12 586955093 FNHVPEDIFDIANM-UHFFFAOYSA-N 471.720 3.948 5 1 JHBF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2c1 587270525 LUMFTFXBZYATKL-KRWDZBQOSA-N 467.507 3.523 5 1 JHBF Nc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 772603 QKGXSNPEFPZBME-GGAORHGYSA-N 494.891 3.967 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+]([O-])(Cc2ccccc2Cl)CCO1 253683939 IRGLELJVONQZOY-WZQKQDCOSA-N 454.354 3.618 5 1 JHBF O=[N+]([O-])c1ccc(OCc2cn(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)nn2)cc1 1857568907 GCZRVUKZUJDVPQ-UHFFFAOYSA-N 454.450 3.661 5 1 JHBF Cc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3cc(Cl)ccc3O)cc2)c([N+](=O)[O-])c1 1857648376 XHYXQIQACSDQNH-UHFFFAOYSA-N 475.910 3.993 5 1 JHBF O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 253685286 DRSDJKDCKVMDBD-BVHOIRNDSA-N 470.549 3.716 5 1 JHBF CN(Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586929668 YATSDPDRCVJQFZ-UHFFFAOYSA-N 459.709 3.708 5 1 JHBF COc1ccc([C@H](C[N+](=O)[O-])SC(=S)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1 1857651933 CONTUKMVLFXMTF-ZOBUZTSGSA-N 453.586 3.725 5 1 JHBF COC(=O)COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587578788 XNDFJNAMXDFLBL-OFNKIYASSA-N 451.387 3.555 5 1 JHBF CC1=C[C@H](CN2CCN(CCO)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 2356810358 XSJDIULODSAWCU-WMTXJRDZSA-N 483.613 3.652 5 1 JHBF COc1c(N2CCC(N3CCCCC3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 29123768 WBLJYUKZFFAHGN-UHFFFAOYSA-N 488.516 3.545 5 1 JHBF COCCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc([N+](=O)[O-])cc2)n1 82149360 AWWRTTYYEGDSIU-UHFFFAOYSA-N 453.474 3.612 5 1 JHBF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NC[C@@H]3CCCO3)n2)cc1[N+](=O)[O-] 82193308 WZEQNEOUFZFLIZ-GJZGRUSLSA-N 466.585 3.556 5 1 JHBF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCCC[C@H]3C[C@H]2C1(C)C 2356857321 RFULODNZOBWCJP-YAGJYKDOSA-N 481.593 3.964 5 1 JHBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 773932 AXPJJNYUWROWHX-AEFFLSMTSA-N 481.461 3.687 5 1 JHBF C[C@@](O)(CS(=O)(=O)c1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 73310001 OEFNEZRCKFYGIA-QGZVFWFLSA-N 491.831 3.998 5 1 JHBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)C(F)F 587619194 BYFGRFFDFKRPAJ-UHFFFAOYSA-N 497.432 3.510 5 1 JHBF O=C(Cn1cccc(NCc2ccc([N+](=O)[O-])cc2)c1=O)NCc1ccc(Cl)c(Cl)c1 653710332 ZRMHZKAAOFXZDN-UHFFFAOYSA-N 461.305 3.992 5 1 JHBF COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NC[C@H](O)c2ccccc2)c([N+](=O)[O-])cc1OC 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587201769 CDZSCNXRSLQCKW-SFHVURJKSA-N 475.461 3.967 5 1 JHBF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2[N+](=O)[O-])n2nccc2N1 40879623 IUQHWRYJUFRFND-HSZRJFAPSA-N 462.485 3.568 5 1 JHBF O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1=S 40900194 JNEPVZYLARINCM-UHFFFAOYSA-N 469.262 3.693 5 1 JHBF CC1(C)N=C(NC(=O)Nc2ccc([N+](=O)[O-])cc2)N=C(N)N1OCc1cccc2ccccc12 45321868 CUJCMKGFXXPGOK-UHFFFAOYSA-N 461.482 3.724 5 1 JHBF O=C(NCCc1ccccc1F)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767698 HSGDGMQDMANKRI-UPVQGACJSA-N 477.448 3.913 5 1 JHBF C[C@](O)(CS(=O)(=O)c1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 73310002 OEFNEZRCKFYGIA-KRWDZBQOSA-N 491.831 3.998 5 1 JHBF O=C(c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1)N1CC=C(c2ccccc2)CC1 102730948 KIHUOENXZARPMD-CVKIWWORSA-N 469.497 3.836 5 1 JHBF CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(Cl)cc1 102921074 AQXZIMBSKZIBFL-XAYXJRQQSA-N 478.936 3.876 5 1 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCCN1CCCC1 4211994 MENKUXJNSFLDET-XZOQPEGZSA-N 474.558 3.940 5 1 JHBF CCOc1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)cc1OCC 587668391 BCNYLXDKKBFSKQ-OAHLLOKOSA-N 477.477 3.867 5 1 JHBF NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1 13878915 DDDDLQQWSLOQDT-NRFANRHFSA-N 450.470 3.735 5 3 JHBF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cc12 587036864 AZIPUBZOAUYYAP-QMMMGPOBSA-N 463.317 3.981 5 1 JHBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587201766 CDZSCNXRSLQCKW-GOSISDBHSA-N 475.461 3.967 5 1 JHBF Cn1cc(C2=C(c3c4n(c5ccccc35)CC[C@H](C[N+](C)(C)C)C4)C(=O)NC2=O)c2ccccc21 13861126 ACDXNHQLUBRPFY-SFHVURJKSA-O 467.593 3.969 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587265941 YMXDGSFKSWAYDY-ZDUSSCGKSA-N 465.466 3.578 5 1 JHBF COc1ccc([C@H]2NCCc3c2c(C(C)C)nn3C)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 962921982 VECHMPWSMPTWEX-OAQYLSRUSA-N 458.950 3.902 5 1 JHBF CC(=O)N[C@@H]1C[C@H]2O[C@@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356430759 PTQKRNULLCXNRU-DNKQQSKKSA-N 480.524 3.617 5 1 JHBF COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(-c3ccc([N+](=O)[O-])cc3)n(C)c(=O)c12 84710805 QQHUBNZZTOLNLF-UHFFFAOYSA-N 462.437 3.586 5 1 JHBF Cc1c2oc3c(C)ccc(C(=O)[C@@H]4CCCCO4)c3nc-2c(C(=O)[C@@H]2CCCCO2)c(N)c1=O 36378547 IHMSSRWLBCXOBD-IRXDYDNUSA-N 464.518 3.995 5 1 JHBF biogenic CC1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 82149003 OAIFPTJHBLEWQM-UHFFFAOYSA-N 475.505 3.947 5 1 JHBF NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2 103257858 VAYPRYDVQOIFMN-UHFFFAOYSA-N 489.897 3.844 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587263994 PZPBRSPDVCHWRE-HRDYMLBCSA-N 450.211 3.885 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4ccc(Cl)cc4c3=O)c([N+](=O)[O-])c2)cc1 587654120 IDLUYJNJYLVWKA-UHFFFAOYSA-N 486.893 3.757 5 1 JHBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 587748159 VECGXAZXBZTHJM-MHNGPXOMSA-N 483.290 3.981 5 1 JHBF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc([N+](=O)[O-])c1)c1ccccn1 653858699 ROCZYGFQBYLVDE-QFIPXVFZSA-N 455.478 3.609 5 1 JHBF COc1ccc([C@H]2c3c(ccc(OC)c3OC)C[C@@H](C)N2C)cc1Cn1ccc([N+](=O)[O-])n1 962635895 NCJQVDBJYTWIMD-CMJOXMDJSA-N 452.511 3.831 5 1 JHBF CC(=O)N1CCN(c2cnc3cccc(NC(=S)Nc4cccc([N+](=O)[O-])c4)c3c2)CC1 71317295 IYJVQGFHGAQHOS-UHFFFAOYSA-N 450.524 3.620 5 1 JHBF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2c1 587149905 VXMRGEJJSUUNRB-UHFFFAOYSA-N 472.454 3.999 5 1 JHBF O=C(NCCCN1CCCC1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4049257 ADXKGHSYVRTKSE-UNMCSNQZSA-N 456.930 3.942 5 1 JHBF COc1cc(OC[C@H](COC(C)=O)OC(C)=O)cc2c1c(=O)c1cc3ccccc3cc1n2C 45291660 ZSUJFEJVAYTJOS-FQEVSTJZSA-N 463.486 3.727 5 1 JHBF Cc1onc(-c2nc3nc(Cl)nc(C(F)(F)F)c3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079581 LFFYKIZZXMXDIE-UHFFFAOYSA-N 463.163 3.795 5 1 JHBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](O)[C@@H]1O 28475637 SWCLUMXYGOQPKF-XPTJBDPVSA-N 469.497 3.684 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3F)cn1)C2 66259506 SEHQHBMPOCYLSB-AWEZNQCLSA-N 454.336 3.869 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc[nH]3)c(CC(=O)O)c2c1 587621128 OVUZBFCLSQULDA-UHFFFAOYSA-N 470.463 3.508 5 1 JHBF O=C(CCn1cc(Cl)c([N+](=O)[O-])n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655356 DDKLUKQYBKWKLR-UHFFFAOYSA-N 459.796 3.830 5 1 JHBF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82214837 FQDPBOBRCQGIDY-UHFFFAOYSA-N 491.548 3.888 5 1 JHBF COc1ccc2c3nc[nH]c(N4CCN(CCc5ccc(F)c(F)c5)CC4)c-3nc2c1[N+](=O)[O-] 100989801 WSLYVCYLWXBOKX-UHFFFAOYSA-N 468.464 3.622 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(F)c2CCN1[C@H]1CCSC1 962714897 UCQXEBXPDXKDLP-SBUREZEXSA-N 458.511 3.739 5 1 JHBF CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@H]2Cc3c([nH]c4ccccc34)[C@@]12C[N+](=O)[O-] 1653339 XXNGEZVFFRBSHS-DOPYIHRPSA-N 461.518 3.723 5 1 JHBF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587260387 VBKVEZKPIJAIQC-AWEZNQCLSA-N 462.304 3.940 5 1 JHBF CCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832660 VGNQJXPQAWIFKN-UHFFFAOYSA-N 482.504 3.790 5 1 JHBF CCOCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C 26287109 NMESGGYYRHOTQR-UHFFFAOYSA-N 476.577 3.812 5 1 JHBF O=C(OCCc1ccccn1)[C@@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 82081504 XYEGOVCVNAKHSH-QGZVFWFLSA-N 466.519 3.751 5 1 JHBF Cc1csc([C@@](O)(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)C(F)(F)F)n1 587094428 RUYFICQTQFWLHR-ZDUSSCGKSA-N 451.224 3.991 5 1 JHBF O=[N+]([O-])c1ccc(CN2CCC3(CC2)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC3)o1 1857759595 NIEKSENOIPFROP-UHFFFAOYSA-N 453.948 3.908 5 1 JHBF Cc1onc(-c2nc3c(O)c(Br)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080712 XVCVWJCMVZDSSI-UHFFFAOYSA-N 453.640 3.801 5 1 JHBF COCCNc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587261372 AFNGLYYCSHYSQM-UHFFFAOYSA-N 473.658 3.849 5 1 JHBF CCCCNS(=O)(=O)c1ccc2nc([C@@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c2c1 587264397 QWCFLXRCSHHYCI-CQSZACIVSA-N 490.538 3.901 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 33790481 YFYYWLWHOINTHH-ULVVYALASA-N 452.514 3.700 5 1 JHBF biogenic COc1ccc(-[n+]2noc(O)c2Cn2c(-c3ccc(OC)c([N+](=O)[O-])c3)nc3ccccc32)cc1 98085699 PYCGTQWDBRRREK-UHFFFAOYSA-O 474.453 3.647 5 1 JHBF COC(=O)c1cccc2nc3c([C@H](O)[C@H](CCC[C@H](C)[C@H](C)O)C(=O)OC)cccc3nc12 2356571823 FAMPOIJFAOUTSS-JDKIIAIQSA-N 454.523 3.579 5 1 JHBF NCC1CCC(CNc2nc(NC(=O)c3ccccc3Br)ncc2[N+](=O)[O-])CC1 28898613 XTLFCIBDNGKLHI-UHFFFAOYSA-N 463.336 3.577 5 1 JHBF O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 103281992 OMYHKWAUQZNWRR-UHFFFAOYSA-N 452.532 3.932 5 1 JHBF CN1CCN(CCCn2cc(CNc3c4ccccc4nc4c3oc3ccccc34)nn2)CC1 1772632971 WOPLDYQSZKVANM-UHFFFAOYSA-N 455.566 3.975 5 1 JHBF COc1cc2c(=O)n(CCNC(=O)C3CC3)c3c4cc5c(cc4ccc3c2cc1OC)OCO5 1857550517 CGRPAZVVIILOGH-UHFFFAOYSA-N 460.486 3.580 5 1 JHBF O=C(OCCc1ccccn1)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085560 FLNQPWDUXACMAV-IBGZPJMESA-N 452.492 3.504 5 1 JHBF CS(=O)(=O)/C=C\c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586927139 SZGRNCDXVIEVBK-SREVYHEPSA-N 476.466 3.860 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(S)nc(S)nc2[nH]1 586947832 AGJHLTURMJPPEU-UHFFFAOYSA-N 474.549 3.615 5 1 JHBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCC(=O)O 587749083 WYWKKMJRSFUIHP-ZRNGKTOUSA-N 469.263 3.592 5 1 JHBF CC(=O)O[C@@]1(C)C(=O)c2cc3[nH]c(cc4nc(cc5cc(C)c(cc1n2)[nH]5)C(=O)[C@@]4(C)O)cc3C 14767891 OOIVFTQIDBCWSW-IZZNHLLZSA-N 472.501 3.683 5 1 JHBF biogenic O=[N+]([O-])c1ccc2c(c1)c(O)nn2Cc1cccc(Cn2nc(O)c3cc([N+](=O)[O-])ccc32)c1 84614556 XRTCVXVMZVQRET-UHFFFAOYSA-N 460.406 3.710 5 1 JHBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 587056742 UKVVXKNHQWKAKZ-GOSISDBHSA-N 479.946 3.502 5 1 JHBF Cc1onc(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080573 WNXNNRXHPZUHTA-UHFFFAOYSA-N 490.807 3.626 5 1 JHBF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCNC(=O)c2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1 19923939 JBULDSHIIYPJFT-ZYBJGNRLSA-N 494.504 3.601 5 1 JHBF C[C@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66157111 USJYNMFXQYNONZ-RWXMBLCBSA-N 488.382 3.902 5 1 JHBF C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(NS(C)(=O)=O)c(F)c1 145644503 FORIZCYZXFCZJS-JTQLQIEISA-N 463.409 3.544 5 1 JHBF O=C1CSC[C@@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)N1 587043789 MZBVQBDFDNDVRN-IBGZPJMESA-N 487.493 3.749 5 1 JHBF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)N1 587840404 KUPPTPPTTQQOIC-CYBMUJFWSA-N 498.374 3.711 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(N)cc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587667951 WRMRUAZRDDHGIT-UHFFFAOYSA-N 473.489 3.794 5 1 JHBF CCN(CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4[nH]3)ccc2[nH]1 1861197 MUCCJOIIZBIVEE-UHFFFAOYSA-N 462.510 3.881 5 1 JHBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 101258859 OEIGWXLWQNTHHG-ISKFKSNPSA-N 479.533 3.891 5 1 JHBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(C)CCn3cnc([N+](=O)[O-])n3)nc(Cl)nc21 963916126 ROJFIIQQCMOEBY-QFIPXVFZSA-N 497.947 3.634 5 1 JHBF COc1ccc(Cc2cn(C)c3ccc([N+](=O)[O-])cc23)cc1C(=O)NS(=O)(=O)c1ccccc1 1857562905 AMZUVXTXXLKLON-UHFFFAOYSA-N 479.514 3.805 5 1 JHBF CC1(C)CC(=O)c2c(ccc3c2NC(=O)[C@]32C[C@@]3([N+](=O)[O-])CN4CCC[C@@H]4C[C@@H]3C2(C)C)O1 66166273 QVBARITWSQCBBV-KUCRYEJDSA-N 453.539 3.550 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](N)Cc4ccc([N+](=O)[O-])cc4)[nH]c3c2)cc1 587271078 ZNYBVPMBOLTJHI-IBGZPJMESA-N 467.507 3.523 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1 1857753046 QLYDQQVNJKMVGM-QFIPXVFZSA-N 459.506 3.571 5 1 JHBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc([N+](=O)[O-])cc1 82149232 SKMPRBPLNWPESO-UHFFFAOYSA-N 476.537 3.571 5 1 JHBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587240819 XIZJDYWPSOEVIU-VQDICGIKSA-N 461.475 3.934 5 1 JHBF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 586945813 LXCGCFCYAAZVSQ-GFCCVEGCSA-N 450.904 3.557 5 1 JHBF O=C(NS(=O)(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 1857771061 KERNYEGYRUSLNG-OALUTQOASA-N 491.934 3.914 5 1 JHBF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767708 PUEWDMSRVOMXHZ-VWNXMTODSA-N 475.457 3.740 5 1 JHBF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081410 HTFYBEGJQBAACO-YVWKXTFCSA-N 491.331 3.778 5 1 JHBF CCCCNc1ncc(C(=O)N(CCOCC)CCOCC)c(-c2cccc([N+](=O)[O-])c2)n1 82135199 HKEWCPHAJNMZKQ-UHFFFAOYSA-N 459.547 3.779 5 1 JHBF CCCCCC(=O)OC[C@H](CC[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC 12503942 BRTDPJPTKQNAET-IBGZPJMESA-O 452.549 3.900 5 1 JHBF in-vivo NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3c([N+](=O)[O-])cccc23)cc1 29060984 DKVMUSUBWRUPMT-HNNXBMFYSA-N 453.402 3.593 5 1 JHBF CCc1nccn1-c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621121 PJWUCWGPJPOIEF-UHFFFAOYSA-N 455.496 3.942 5 1 JHBF COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC1)N(C(C)C)CC2 962094890 UDDSTOSASFEFTN-UHFFFAOYSA-N 459.568 3.550 5 1 JHBF COc1ccc(C(c2ccc(OC)cc2)N2CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)cc1 95771612 ZRQXWNXUKCYZMI-UHFFFAOYSA-N 451.479 3.752 5 1 JHBF O=[N+]([O-])c1c(Br)ccc2nc(CCS(=O)(=O)c3ccc4c(c3)CCC4)[nH]c12 586920337 IVPFAAIKESJGTD-UHFFFAOYSA-N 450.314 3.739 5 1 JHBF Cc1nc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc1C(=O)NC1C2CC3CC(C2)CC1C3 64754835 PZVZRDNUKSKILR-UHFFFAOYSA-N 475.592 3.985 5 1 JHBF CC1CCN(c2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 82214854 NBSSOQVOLMYDBM-UHFFFAOYSA-N 475.505 3.947 5 1 JHBF CN(C)/C=C/[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343841 VOGLCGZEJUVQAU-IPKBKZEBSA-N 452.442 3.503 5 1 JHBF COc1cc(-c2nc(CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)co2)cc(OC)c1OC 72101164 JEPIKVNXZHZJFQ-UHFFFAOYSA-N 454.483 3.598 5 1 JHBF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 104107001 IDMNVJATNRYARH-NGZCFLSTSA-N 474.105 3.814 5 1 JHBF Cc1cc(Br)c2[nH]c([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)nc2c1 587265541 VVISSWSJDKKNSZ-VFZGTOFNSA-N 450.249 3.984 5 1 JHBF O=c1[nH]c2c(O)ccc(CCNCCSCCCOCCc3ccc([N+](=O)[O-])cc3)c2s1 13524291 OJIRXOJLGUOAQE-UHFFFAOYSA-N 477.608 3.718 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+](C)(Cc2ccccc2Cl)CCO1 253638009 KXADVFBULSVGRW-RKOGDMNLSA-O 453.390 3.750 5 1 JHBF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 586935860 JFEAOGZWIAPPPS-CQSZACIVSA-N 452.533 4.000 5 1 JHBF Cc1ccc(S(=O)(=O)Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 103192641 WUIYRQWPWPHKRN-UHFFFAOYSA-N 450.307 3.539 5 1 JHBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncc([N+](=O)[O-])cc5[nH]4)[nH]c23)cc1 586954051 ZPQDOYSQHVTJSG-UHFFFAOYSA-N 464.463 3.824 5 1 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214113 WIMNBQRPFKFASN-ZOIWCPRRSA-N 461.515 3.757 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587262827 IEZBDPPKWMECAD-ZDUSSCGKSA-N 478.465 3.882 5 1 JHBF CCOc1ccc(-c2nn(C(=O)c3[nH]nc([N+](=O)[O-])c3Cl)c(=O)c3ccccc23)cc1OCC 587668299 JBYZBCVRNQHULG-UHFFFAOYSA-N 483.868 3.834 5 1 JHBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1 587748020 RRHUUOSVGWNCGX-ODXCJYRJSA-N 450.308 3.957 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccco1 1911571282 DJLIRQMAHYBORP-RXDHMRHRSA-N 464.485 3.814 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@]12C(=O)Nc1ccccc12 136120240 CCJODDVJTNULFT-OTNCWRBYSA-N 459.458 3.910 5 1 JHBF CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@H]1c1ccccc1[N+](=O)[O-] 1772627362 KFCMWVMNYTYGMG-GOSISDBHSA-N 457.446 3.531 5 1 JHBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1 27859685 SKDNOLIVAXXQET-UHFFFAOYSA-N 481.511 3.901 5 1 JHBF CC(C)Oc1cc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br 586919701 FCORSNMOLMVBGW-UHFFFAOYSA-N 454.302 3.995 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1O[C@H](C)C(=O)O 587747898 QUZGBMFTABYYPN-MHNGPXOMSA-N 483.290 3.981 5 1 JHBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc2cc([N+](=O)[O-])ccc2n1 963151159 RPZSXQKZWKGMBP-IRXDYDNUSA-N 456.480 3.935 5 1 JHBF O=C(CNC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)NCc1cccc(OC(F)(F)F)c1 82084751 GUAHFDRDCSRLBG-UHFFFAOYSA-N 480.424 3.663 5 1 JHBF Cc1ccc(NC(=S)NC(=O)c2cn(CCO)c3c(cc(Cl)c4ncccc43)c2=O)cc1 103286636 GAVZYIMOWJRIKV-UHFFFAOYSA-N 466.950 3.631 5 1 JHBF C[C@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169341553 QBVZCTSBGXCJKI-NZYDNVMFSA-N 488.382 3.902 5 1 JHBF O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3c(Br)ccc(Br)c3[nH]2)cc1 586919715 FGNPSXAUKGBDJG-UHFFFAOYSA-N 475.118 3.970 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc3c(cc2[nH]1)OCO3 586947827 AEALJCZWFVPXGQ-UHFFFAOYSA-N 452.448 3.976 5 1 JHBF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc([N+](=O)[O-])c1I 587385259 BKXBXZMSCIBQFK-AWEZNQCLSA-N 454.220 3.805 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587748740 VZZGZTKGMHWBFJ-GIPWTMENSA-N 465.275 3.672 5 1 JHBF CC(C)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCc1ccccn1 82082507 ZPQQKADRRULZRO-LJQANCHMSA-N 454.508 3.654 5 1 JHBF Cc1cc2c(cc1O)[C@@](C[C@H]1CC[C@H](C(=O)O)CC1)(c1cccc([N+](=O)[O-])c1)N[C@H](C(=O)O)C2 963506092 FEUDCUBIJWNOLY-ZCRMCLKNSA-N 468.506 3.732 5 1 JHBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1 773939 UANUUZCBMZXMEH-HKUYNNGSSA-N 497.504 3.976 5 1 JHBF C[C@]12O[C@H](C[C@@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O 3872985 AMSOPBXQXSAAAC-CXAHNHKCSA-N 453.454 3.567 5 1 JHBF in-vitro O=C(CCCn1c2c(sc3ccccc32)c(=O)n2nnc(-c3ccccc3)c12)NCCc1c[nH]cn1 96928508 HTOXOOTVEVUPLA-UHFFFAOYSA-N 497.584 3.788 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@H]1C[N+](=O)[O-] 587262982 ITXXXJBVCYHYHZ-JEZHCXPESA-N 450.211 3.885 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCCC1 4211986 MENKUXJNSFLDET-PKTZIBPZSA-N 474.558 3.940 5 1 JHBF O=[N+]([O-])c1ccc(COC2=NS(=O)(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 26944955 MIIIVSAFKRTLTE-UHFFFAOYSA-N 468.447 3.731 5 1 JHBF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCCC[C@@H]3C[C@H]2C1(C)C 2356857319 RFULODNZOBWCJP-GHBSWYQYSA-N 481.593 3.964 5 1 JHBF COc1cc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cnc1N1CCOCC1 14970366 QLBPKSGIVPWWMN-UHFFFAOYSA-N 490.535 3.726 5 1 JHBF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])CCO1 114100757 AJHKZDSTKPHNDO-VWLOTQADSA-N 483.565 3.642 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587271238 BAUIBNSYCGWMAW-PMACEKPBSA-N 450.476 3.655 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(CC(=O)Nc3ccc([N+](=O)[O-])cc3)CC1)C2 1772608424 SATRYBKXVIWEET-SFHVURJKSA-N 467.522 3.708 5 1 JHBF COc1ccccc1/C=C\c1ncc([N+](=O)[O-])n1CCOC(=O)c1cccc2c1OCCO2 169337269 WFMPMQMVBCTDNS-KTKRTIGZSA-N 451.435 3.599 5 1 JHBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1 587862746 HBMWBVYUROSSCG-UHFFFAOYSA-N 472.383 3.814 5 1 JHBF CCN(CC)S(=O)(=O)c1ccc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c([N+](=O)[O-])c1 587869196 DTMCFDIAMAWJIV-UHFFFAOYSA-N 499.471 3.900 5 1 JHBF O=C(NCC1CCCCC1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 59878640 GIVSLKLPTIOHAZ-ZEQKJWHPSA-N 462.550 3.896 5 3 JHBF aggregator COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC 4036832 VWFGOOKMVLAOGD-VWNXMTODSA-N 476.489 3.602 5 1 JHBF C[N+](C)(C)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 100851690 MBIOPAAJMCBYKF-FWDASRDPSA-O 472.609 3.769 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@H]([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 2356602946 QXKKMLMGKQLUSF-NWHRMCQASA-N 468.513 3.671 5 1 JHBF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cc([N+](=O)[O-])ccc5[nH]4)CC3)c2c1 45210504 YVNXBZZRVVCNLC-SANMLTNESA-N 475.549 3.921 5 1 JHBF COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2Br)cc1[N+](=O)[O-] 40955346 BVVUYKBQESOMKJ-UHFFFAOYSA-N 482.239 3.871 5 1 JHBF O=C(CC[n+]1cccc(F)c1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 96258327 CCUIOGOXSLVRRV-UHFFFAOYSA-O 452.469 3.938 5 1 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCCN1CCCC1 4211982 MENKUXJNSFLDET-DHIUTWEWSA-N 474.558 3.940 5 1 JHBF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc([N+](=O)[O-])cc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587372766 AMKRGJJRLAWEAH-HSZRJFAPSA-N 490.896 3.742 5 1 JHBF O=[N+]([O-])c1ccc(S(=O)(=O)n2c(Sc3ncccc3[N+](=O)[O-])nc3ccccc32)cc1 26573051 HFEAMSYFTNECJZ-UHFFFAOYSA-N 457.449 3.636 5 1 JHBF O[C@@H]1CO[C@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)[C@H](O)[C@@H]1O 5581737 ZBCFRWVVLBKZQZ-HWHRFOGPSA-N 467.319 3.803 5 1 JHBF CCCCOCCCNC(=O)[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(C)C 82081930 AURKUPCZNSXGLK-IBGZPJMESA-N 462.572 3.796 5 1 JHBF COc1cc2c3c(c1)OC1(c4cccc([N+](=O)[O-])c4C(=O)c4c([N+](=O)[O-])cccc41)[C@@H](C2)C3=O 587429760 CRJDWCOLTLYPCW-HNNXBMFYSA-N 458.382 3.747 5 1 JHBF Cc1nn(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1[N+](=O)[O-] 587656705 LBSPRZGIDLGYGD-UHFFFAOYSA-N 453.405 3.794 5 1 JHBF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2[N+](=O)[O-])n2nccc2N1 40879619 IUQHWRYJUFRFND-QHCPKHFHSA-N 462.485 3.568 5 1 JHBF COC(=O)[C@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2ccc(F)c(Br)c21 587744854 GFMZEOWLMOYJNP-PRWKNARSSA-N 465.275 3.672 5 1 JHBF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(N1)C(=O)N(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc12 962893752 GGAPNHNRVBXPAR-GBXCKJPGSA-N 481.867 3.777 5 1 JHBF O=C(NCc1ccc2c(c1)CCN(C(=O)c1ccccc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857768083 DHEUCUNODLNNQR-UHFFFAOYSA-N 460.446 3.632 5 1 JHBF COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4OC[C@H](C)[C@@H](C)[C@@H]4C)cc4c(=O)oc1c2c34 2356461666 OYBJAKYPNKQOJP-ZOSWDSLFSA-N 456.447 3.857 5 1 JHBF Cc1ccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 263592185 RCWPOCZDTRGRIQ-IGKIAQTJSA-N 470.529 3.825 5 3 JHBF aggregator CS(=O)(=O)/C=C/c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586927155 SZGRNCDXVIEVBK-VOTSOKGWSA-N 476.466 3.860 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)cc1[N+](=O)[O-] 586941681 VDEYKNJVCJPEFB-UHFFFAOYSA-N 484.563 3.503 5 1 JHBF O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCC2)S(=O)(=O)N1C1CCCCC1 39014289 TZIDBNVUGFHPAB-UHFFFAOYSA-N 461.540 3.559 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)c(F)c2[nH]1 587265954 YMRBHEPXNLOKGJ-DXRPGJJCSA-N 472.202 3.954 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)CCn3ncc([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587667894 UJJOGCDWLZRUHN-UHFFFAOYSA-N 490.520 3.759 5 1 JHBF C[C@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175630 QODNQSXTVHNXRC-JKMAKKBCSA-N 465.554 3.689 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CCOCC1 770919 VVTQGKSYBGLULH-CTNGQTDRSA-N 459.886 3.598 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H](C)CN(C)C 4152369 GHNZDIDPRKGLRG-FSJXIACGSA-N 474.945 3.805 5 1 JHBF COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)C(=O)N1CCCC[C@H]1C3 473114031 IGRLFHHDUIQIEJ-HNNXBMFYSA-N 454.548 3.933 5 1 JHBF COC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587746061 IVSCFKAECJPWIX-DGIBIBHMSA-N 453.264 3.672 5 1 JHBF O=C(O)c1cccc2c1CCN[C@@]2(/C=C(\NNc1ncccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F 963124034 QESNPEJQJPACFG-CRPZLVSXSA-N 491.348 3.654 5 1 JHBF O=[N+]([O-])c1cc2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1[N+](=O)[O-] 587109045 QZKDFVXQENSUIT-ZDUSSCGKSA-N 485.400 3.924 5 1 JHBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 587747663 RCNKLPVQQUQCDN-VOQFUICPSA-N 483.290 3.981 5 1 JHBF O=C(N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1)OCc1ccccc1 27989745 QCJZRFLDPMKTMP-MZYLBHOOSA-N 495.532 3.838 5 1 JHBF COc1cc2c(=O)n(CCN(C)CC(F)(F)F)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 40413952 YFAGOWIGERYDIY-UHFFFAOYSA-N 489.450 3.943 5 1 JHBF COc1cc([N+](=O)[O-])cc(OC)c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962920181 LUUJUHBRCUVGAC-CVDCTZTESA-N 466.446 3.798 5 1 JHBF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055085 JFVCNUYEGBPICI-LJHODMEESA-N 452.294 3.881 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N+](C)(Cc2ccccc2Cl)CCO1 34402803 KXADVFBULSVGRW-DKEDTHNGSA-O 453.390 3.750 5 1 JHBF CCNC(=O)c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Oc1cncc(Cl)c1 95586646 OJAPMQOSCNHZIR-UHFFFAOYSA-N 476.898 3.986 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(F)c(Br)c2[nH]1 587263701 CNAJJXLLIFXARF-NXSYQRQQSA-N 454.212 3.815 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@@H]1C[N+](=O)[O-] 587265297 VTEVULAVNOXUFB-VHDGCEQUSA-N 476.942 3.678 5 1 JHBF Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCc4cccs4)c3nc12 1857544087 DTRPSGZRLXVRRY-UHFFFAOYSA-N 483.597 3.714 5 1 JHBF CN(Cc1ccccc1)C(=O)C[C@@H]1CCOC2(CCN(C(=O)c3ccc([N+](=O)[O-])o3)CC2)C1 1857617980 AYFNVKSCVMRQCT-IBGZPJMESA-N 455.511 3.638 5 1 JHBF Cn1cc[n+](CCCC(=O)Nc2ccc3nc4c5[nH]c6ccccc6c5ccn4c(=O)c3c2)c1 96258305 RWHVSLOYZKLKTK-UHFFFAOYSA-O 451.510 3.527 5 1 JHBF COC(=O)c1cc(Cl)c2nc(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)[nH]c2c1 587080607 WZJXAINOOIPQML-UHFFFAOYSA-N 451.226 3.773 5 1 JHBF CN1CCC[C@@H]1COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081089 KXRHDPSSOMLACN-UYAOXDASSA-N 494.573 3.697 5 1 JHBF O=C(NCCc1ccccc1F)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4053322 HSGDGMQDMANKRI-ISKFKSNPSA-N 477.448 3.913 5 1 JHBF COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccccc2N)c([N+](=O)[O-])cc1OC 4036827 VWFGOOKMVLAOGD-ISKFKSNPSA-N 476.489 3.602 5 1 JHBF CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1cccc(S(C)(=O)=O)c1 14970330 HPGUXRZIRNCJBJ-UHFFFAOYSA-N 452.507 3.889 5 1 JHBF CCN(CC)CCn1nc2c3cc(OC)ccc3sc3c(NCCNCCO)ccc1c32 29324646 IJQAZFPYQQOIDJ-UHFFFAOYSA-N 455.628 3.748 5 1 JHBF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1 82135401 YJTUMEFQBIGMLM-UHFFFAOYSA-N 461.478 3.701 5 1 JHBF CCOC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(c3cc(F)ccc3oc2=O)O[C@@]1(O)C(F)(F)F 169291345 OUGKDGBTYWUGLP-HZUJVAHNSA-N 497.353 3.795 5 1 JHBF CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C2=NC(=S)N[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1 169730318 HRPFHSUIZFGIJX-OEJUCYGMSA-N 451.508 3.909 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 215595687 CCJODDVJTNULFT-HWBMXIPRSA-N 459.458 3.910 5 1 JHBF COc1cc([N+](=O)[O-])c([C@]2(C)c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962667514 OHRSFZFECRBOLJ-ZEQRLZLVSA-N 451.479 3.522 5 1 JHBF CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@@H]1c1ccccc1[N+](=O)[O-] 1772627363 KFCMWVMNYTYGMG-SFHVURJKSA-N 457.446 3.531 5 1 JHBF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)O 13125835 RFTHEHQXGQLGPA-NRFANRHFSA-N 453.451 3.543 5 3 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc1)C2 45317574 UZFLQPQOVMLOEE-DEOSSOPVSA-N 494.548 3.537 5 1 JHBF Cc1ccc(N2O[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 84723852 JEWQAIMVHGVUFX-FSSWDIPSSA-N 473.441 3.653 5 1 JHBF COc1ccc([C@H]2c3c(ccc(OC)c3OC)C[C@H](C)N2C)cc1Cn1ccc([N+](=O)[O-])n1 962636707 NCJQVDBJYTWIMD-WNSKOXEYSA-N 452.511 3.831 5 1 JHBF COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)ccc1O 13381022 WOYNOOIIEKNLEF-KNQAVFIVSA-N 466.442 3.551 5 1 JHBF biogenic CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82148616 DLGYRIUQPIPVJH-UHFFFAOYSA-N 473.574 3.659 5 1 JHBF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@@](CCC2OCCCO2)(c2ccc([N+](=O)[O-])cc2)N1 962622150 ADPLQLDRTMVGBP-DENIHFKCSA-N 496.438 3.879 5 1 JHBF CCCc1nn(C)c2c(=O)nc(-c3cc(C4=CC[C@H](CC(=O)NO)CC4)ccc3OCC)[nH]c12 224512157 SXCSLLBVFPUGIZ-HNNXBMFYSA-N 465.554 3.754 5 1 JHBF O=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 1857612098 CYCZUTODPNSUTL-UHFFFAOYSA-N 496.549 3.773 5 1 JHBF CCNc1nc(N2CCCN(C(=O)c3cccc(C)c3[N+](=O)[O-])CC2)nc2cc(OC)c(OC)cc12 82118936 OAFKELUISRAQFA-UHFFFAOYSA-N 494.552 3.648 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Cl)c2[nH]1 587265737 WWDLBYKITCTEQB-KSBSHMNSSA-N 471.655 3.724 5 1 JHBF O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)c([N+](=O)[O-])c2)CC1 621471766 TYXPGLODEOEBCA-WKILWMFISA-N 496.347 3.903 5 1 JHBF O=C(N[C@@H]1CCCC[C@H]1O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774965 UZOAQJAKEXSIOC-NVXWUHKLSA-N 469.425 3.818 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3c(O)cccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4 3870868 VBKVDUKELLUIKW-GTHOAKBDSA-N 498.539 3.765 5 1 JHBF biogenic C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587265730 HHMOJFIFMHQNQG-FIKIJFGZSA-N 463.454 3.745 5 1 JHBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)[C@H](C)n1cc([N+](=O)[O-])c(OC)n1 587865772 IHJFUDVSQIAYHR-NSHDSACASA-N 453.377 3.982 5 1 JHBF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@](CCC2OCCCO2)(c2ccc([N+](=O)[O-])cc2)N1 962622154 ADPLQLDRTMVGBP-KNQAVFIVSA-N 496.438 3.879 5 1 JHBF CN1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587575304 IYCHDSGRQUJBBM-RCZVLFRGSA-N 461.474 3.755 5 1 JHBF CCOC(=O)CN(Cc1ccccc1)c1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1[N+](=O)[O-] 653897395 AMDXSYJGYSOUOX-UHFFFAOYSA-N 497.508 3.724 5 1 JHBF CCCCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C1 82081611 ZNMJKEZAHKVXMF-INIZCTEOSA-N 461.540 3.930 5 1 JHBF O=C(Cc1nc2ccc([N+](=O)[O-])cc2nc1O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 17216109 LIHHEZRADIVIOJ-UHFFFAOYSA-N 455.641 3.954 5 1 JHBF C[C@H](Cc1ccc2c(c1)OCO2)CN1CCC[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1 49032629 ZOJLYVTZVSTVRN-IRLDBZIGSA-N 494.592 3.563 5 1 JHBF CCCCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085985 JIHWIYQTBGFWJS-FQEVSTJZSA-N 482.562 3.950 5 1 JHBF Cc1onc(-c2nc3ncc(Br)c(C)c3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079196 HWUXEGOYAGKDAK-UHFFFAOYSA-N 452.656 3.799 5 1 JHBF COc1cccc(CNc2ccc(C(=O)NCCN(C)C)c3[nH]c4c([N+](=O)[O-])cccc4c(=O)c23)c1 1772632999 YVKYBLUKHXGPGJ-UHFFFAOYSA-N 489.532 3.502 5 1 JHBF O=C(NCCCC[C@@H](CO)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)OCc1ccccc1 82085010 AQAVLLUTNAGJMC-IBGZPJMESA-N 498.561 3.906 5 1 JHBF COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2-n2ncc3ccc(Cl)cc3c2=O)cc1 587654534 LICBOWSGRILOCX-UHFFFAOYSA-N 486.893 3.757 5 1 JHBF CO[C@@H]1[C@H](N(O)C=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 38804057 AWNDXYCYGMVRMI-BXILDPBISA-N 496.523 3.982 5 1 JHBF COc1cc(OC[C@@H](COC(C)=O)OC(C)=O)cc2c1c(=O)c1cc3ccccc3cc1n2C 45291664 ZSUJFEJVAYTJOS-HXUWFJFHSA-N 463.486 3.727 5 1 JHBF Cn1c2ccccc2c(=Nc2ccc(NS(=O)(=O)CCCCNC(=N)N)cc2)c2ccccc21 377472659 NMPYDQKGEVRZBX-UHFFFAOYSA-N 476.606 3.569 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@H]1O 2356801380 QOGRCYLUNKUCSL-RPDMBAAXSA-N 482.540 3.845 5 1 JHBF CCOC(=O)CCC[C@@]1(c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963238068 VHSGKODCQHCXCN-DHLKQENFSA-N 463.490 3.719 5 1 JHBF O=C(CCN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)Nc1nc(-c2ccccc2)cs1 1857591449 NEQCYYNLTGTYBL-UHFFFAOYSA-N 451.552 3.865 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NC[C@H](O)CC 770486 XSGKDTWMONQLEL-XWRIVVANSA-N 461.902 3.626 5 1 JHBF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C(=O)CNc2ccccc2[N+](=O)[O-])c2ccccc12 73222229 FUOPDWSIYXCNJB-JOCHJYFZSA-N 493.545 3.658 5 1 JHBF C[C@@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 13863131 XCJWEWPKGHAOBZ-AWEZNQCLSA-N 479.511 3.606 5 1 JHBF COCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 82134581 GZIGFKBGNQSMQD-UHFFFAOYSA-N 453.474 3.612 5 1 JHBF O=C(c1cccc(F)c1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 299863770 QATFGEYEHZHOAK-UHFFFAOYSA-N 482.415 3.685 5 1 JHBF O=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 1857544425 DFVINLITZIFOJP-UHFFFAOYSA-N 496.549 3.773 5 1 JHBF O=C1O[C@@](CO)(COC(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C/c1ccc(C(F)(F)F)cc1 40895908 BVAXNTPKHDOQQH-WKSDAVQWSA-N 451.353 3.532 5 1 JHBF C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCOCC3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175633 QODNQSXTVHNXRC-IAECCPNBSA-N 465.554 3.689 5 1 JHBF Cn1c2ccccc2c(=NCCN2CCOCC2)c2oc3ccc(OCCC[N+](C)(C)C)cc3c21 1772651729 MOGFBAWNGWLDAI-UHFFFAOYSA-N 477.629 3.786 5 1 JHBF COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c(OC)c1 40393114 BLHPJGGLHYESOU-QFIPXVFZSA-N 482.518 3.615 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCCOC 4214045 ICYYPJLMBMWVKU-SFTDATJTSA-N 451.520 3.779 5 1 JHBF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 9441712 IDMNVJATNRYARH-WCABBAIRSA-N 474.105 3.814 5 1 JHBF O[C@H]1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)[C@@H](O)C6)cc4)cc3)CCC1CC2 71341046 GKUKDDDHIAXEJH-PSFWQVKUSA-N 462.678 3.674 5 1 JHBF O=[N+]([O-])c1cc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2cc1[N+](=O)[O-] 586959234 KAPQXGSTNUUUKH-MHZLTWQESA-N 453.274 3.882 5 1 JHBF CN(CC(=O)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O)c1ccc([N+](=O)[O-])c2nonc12 587656768 NNHWDFKKTHMCKA-UHFFFAOYSA-N 492.398 3.563 5 1 JHBF CCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1ncc([N+](=O)[O-])cc1C(=O)O 13832838 FCTBRBKIZSSSQO-UHFFFAOYSA-N 459.466 3.952 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](OC)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356584360 CGPUWJWCVCFERF-DNKQQSKKSA-N 482.540 3.938 5 1 JHBF O=C(NCC1CCCCC1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 13478403 GIVSLKLPTIOHAZ-BVAGGSTKSA-N 462.550 3.896 5 3 JHBF aggregator COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])cc1OCC(=O)O 587748750 YEQZNEUKFJXXLU-UGZDLDLSSA-N 469.263 3.592 5 1 JHBF COc1cc(OC)c([C@H]2CCN(C)[C@H]2CO)c(O)c1-c1cc(-c2ccc([N+](=O)[O-])cc2Cl)[nH]n1 62224554 WZUZZJOQIBQWOW-KSSFIOAISA-N 488.928 3.808 5 1 JHBF Cc1ccc(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)cc1 299867708 YMBDXXMSARVHSG-UHFFFAOYSA-N 478.452 3.854 5 1 JHBF COc1cc2c3c(c1)O[C@]1(c4ccccc4C(=O)c4ccc(C(=O)O)c([N+](=O)[O-])c41)[C@@H](C2)C3=O 587429427 CEUOFPGDNOMHSE-SSOJOUAXSA-N 457.394 3.537 5 1 JHBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216356 JKIREANFRDAVBL-ZLGUVYLKSA-N 464.950 3.999 5 1 JHBF Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3cc(F)c(Cl)cc3F)n2)ccc1[N+](=O)[O-] 1772650780 FKRUGSKQSXGIGC-UHFFFAOYSA-N 487.858 3.875 5 1 JHBF O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(CCNC[C@H](O)COc3ccccc3)cc2)cc1 43078868 XNILBPISYRRGDM-QFIPXVFZSA-N 466.563 3.976 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Cl)c(Br)cnc2[nH]1 587264388 MTXLXGLSWZJDFH-SREIQFSDSA-N 471.655 3.724 5 1 JHBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc([N+](=O)[O-])cnc3[nH]2)CC1 586924895 ALXHWVLJVJDOGB-UHFFFAOYSA-N 487.538 3.706 5 1 JHBF Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl 653872542 ZVZKRCIQYYCPMS-UHFFFAOYSA-N 451.842 3.608 5 1 JHBF C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc(-c4ccc([C@@]5(O)C[N+](C)(C)CCO5)cc4)cc3)cc2)C1 27628239 SZULZDKDFLRZCM-LOYHVIPDSA-N 490.644 3.524 5 1 JHBF CCN(CC)CCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4054817 BDPYDTMOIHAWBE-UNMCSNQZSA-N 488.928 3.527 5 1 JHBF COC(=O)c1cccc2nc3c([C@H](O)[C@H](CCC[C@@H](C)[C@H](C)O)C(=O)OC)cccc3nc12 2356571825 FAMPOIJFAOUTSS-QSTYWVLUSA-N 454.523 3.579 5 1 JHBF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c4cccnc4c4ncccc4c3[nH]2)c1 587231458 OMEXRSQBSUZMCP-UHFFFAOYSA-N 468.517 3.607 5 1 JHBF O=C(O)c1cc(Br)cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c12 587269155 HNEPLNDUCSCKSD-UHFFFAOYSA-N 473.283 3.952 5 1 JHBF O=[N+]([O-])[C@@H]1[C@H](Cc2cnc[nH]2)N[C@@]2(c3ccccc3-c3nc4ccccc4nc32)[C@@H]1c1ccccn1 1911573698 FJQQUHPZFRBAME-UUNMANHLSA-N 475.512 3.616 5 1 JHBF C[C@@H]1CCCCN1CCCNc1ccc([C@@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] 15936258 OCPFXSLOPPLZAV-XMSQKQJNSA-N 467.570 3.618 5 3 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 83921432 PBCZSGKMGDDXIJ-CYKQDLASSA-N 482.540 3.845 5 1 JHBF in-vitro CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@H]1c1ccc(OC)c(F)c1 1857628196 OQSSBMBELDGBOZ-LJQANCHMSA-N 460.465 3.771 5 1 JHBF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 586935858 JFEAOGZWIAPPPS-AWEZNQCLSA-N 452.533 4.000 5 1 JHBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1 587748559 VQMWCNGDQNDZHC-YUNKPMOVSA-N 450.308 3.957 5 1 JHBF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 84725921 ADGANQUGCAZZGH-HSZRJFAPSA-N 483.488 3.635 5 1 JHBF O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c([N+](=O)[O-])c1)N1CC=C(c2ccccc2)CC1 250809669 KIHUOENXZARPMD-IZORYLLQSA-N 469.497 3.836 5 1 JHBF COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1 28817539 MHZSYGKSGLLVIH-SFHVURJKSA-N 457.490 3.933 5 1 JHBF CCOC(=O)C1CCN(c2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2[N+](=O)[O-])CC1 587391334 VLTXBCYINLXMMU-QFIPXVFZSA-N 453.495 3.971 5 1 JHBF O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCN(Cc5ccc(F)nc5)CC4)cc3)C2)o1 1772633388 WWFWNMGZCCSGSL-NRFANRHFSA-N 451.458 3.910 5 1 JHBF CC(C)(C)NC(=O)Nc1cccc(Cn2nc(O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1 28656017 LZYYPODTGABYDK-UHFFFAOYSA-N 467.913 3.565 5 1 JHBF C[C@@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@H]1c1cccc(Br)c1 254018000 QBVZCTSBGXCJKI-WWGKXEARSA-N 488.382 3.902 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)cc(F)c2[nH]1 587265424 UDFPLIFBNAIYTK-NXSYQRQQSA-N 454.212 3.815 5 1 JHBF CC[C@H](C)n1ncc(I)c1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587181070 MQUKOIBILOURBK-ZETCQYMHSA-N 456.200 3.818 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)c(OC)c2c1 587621215 RSPAMKIXPMNAPV-UHFFFAOYSA-N 454.464 3.956 5 1 JHBF O=[N+]([O-])c1ccc(N2[C@H](O)C[C@@H](c3ccccc3)N2[C@@H](c2ccco2)N2CCOCC2)c([N+](=O)[O-])c1 1772655882 RLSXGUYZEQUXSX-ZTCOLXNVSA-N 495.492 3.614 5 1 JHBF CS(=O)(=O)c1cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc([N+](=O)[O-])c1Cl 586928136 XUZOKYKMSOMQHC-UHFFFAOYSA-N 456.189 3.609 5 1 JHBF Nc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4080257 QKGXSNPEFPZBME-GMAHTHKFSA-N 494.891 3.967 5 1 JHBF O=[N+]([O-])c1c(Br)ccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587111186 BNLNWKBABZMKKU-UHFFFAOYSA-N 468.193 3.954 5 1 JHBF CCO/C(O)=C1\C(COCc2ccncc2)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 27713394 VXUOTIUANNIVBN-WZFMIUBLSA-N 467.478 3.998 5 1 JHBF Cc1c2oc3c(C)ccc(C(=O)[C@@H]4CCCCO4)c3nc-2c(C(=O)[C@H]2CCCCO2)c(N)c1=O 36378548 IHMSSRWLBCXOBD-DLBZAZTESA-N 464.518 3.995 5 1 JHBF biogenic C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1 73161451 JHOZGFQMXDYMCZ-TZVITEJDSA-N 463.646 3.963 5 1 JHBF Cc1cc(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)n(-c2ccc(S(C)(=O)=O)cc2)n1 96934842 HNHOMKXJEDAWDN-UHFFFAOYSA-N 468.535 3.512 5 1 JHBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586973562 PIFZBNMZAWTWAV-UHFFFAOYSA-N 476.580 3.907 5 1 JHBF O=C(NCc1ccc([N+](=O)[O-])cc1)[C@H]1Cc2ccccc2CN1C(=O)c1cc(Cl)c(O)cc1O 1857747566 ABVMBXCUAJUHSX-HXUWFJFHSA-N 481.892 3.543 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4cc(F)ccc4[N+](=O)[O-])[nH]c3c2)cc1 587159575 SGXBRQMSGQZIQG-UHFFFAOYSA-N 472.454 3.999 5 1 JHBF O=[N+]([O-])c1cnc2[nH]c(-c3ccc(I)c(I)c3)nc2c1 587179292 UHNIXMRPPOMWNC-UHFFFAOYSA-N 492.014 3.742 5 1 JHBF O=C(/C=C/c1c2ccccc2c(/C=C/C(=O)N2CCOCC2)c2ccccc12)N1CCOCC1 169321722 PBXMXELZJROCJP-WGDLNXRISA-N 456.542 3.737 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587263767 OIFYFTOMORELHI-FKTZTGRPSA-N 450.211 3.885 5 1 JHBF CCn1cnc2c(Nc3cccc([N+](=O)[O-])c3)nc(N3CCC(N4CCCCC4)CC3)nc21 28629310 RZFUKSDCEDFYJZ-UHFFFAOYSA-N 450.547 3.953 5 1 JHBF CSC1=N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N1 299859974 ZJYQKNJYKBJZMV-NRFANRHFSA-N 454.552 3.907 5 1 JHBF O[C@H]1CO[C@@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)[C@@H](O)[C@@H]1O 31895854 ZBCFRWVVLBKZQZ-OUFMZXHOSA-N 467.319 3.803 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1OCc1ccccc1)C2 72179902 SGHNNUWTWSLZBE-INIZCTEOSA-N 464.400 3.820 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+](C)(Cc2ccccc2Cl)CCO1 253638004 KXADVFBULSVGRW-CHAGWJKLSA-O 453.390 3.750 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc([N+](=O)[O-])nn1Cc1ccccc1 587868233 IVNDGIPPRRYSLL-UHFFFAOYSA-N 472.383 3.814 5 1 JHBF COc1cccc2c(O)c3c(NCc4ccncc4)ccc(C(=O)NCCCN(C)C)c3nc12 299869314 UJIIQZIRQJBZOE-UHFFFAOYSA-N 459.550 3.791 5 1 JHBF O=[N+]([O-])c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586950014 MBBAHEXTVXSCBU-UHFFFAOYSA-N 452.448 3.710 5 1 JHBF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 587223277 BGJLHUYUJBZLLE-UHFFFAOYSA-N 462.260 3.732 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(F)c(Br)c2[nH]1 587263702 CNAJJXLLIFXARF-UOWDBTKRSA-N 454.212 3.815 5 1 JHBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1 4043648 UPOHNGRGWOVJHL-RJSMDTJLSA-N 486.956 3.826 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1nn(COc2ccccc2F)cc1Cl 587946697 VTMQFUCFFRSEEC-UHFFFAOYSA-N 476.852 3.701 5 1 JHBF Cc1cnc(Nc2cccc([N+](=O)[O-])c2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 87613014 IWYHKLISWCHHQI-OAQYLSRUSA-N 458.478 3.895 5 1 JHBF O=C(CCN1CCCC1)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC4)cc3nc2c1 101017429 SWVBRNFIKZGFGD-UHFFFAOYSA-N 475.593 3.942 5 1 JHBF CC(C)c1nn(C)c2c1[C@](c1ccc([N+](=O)[O-])cc1)(c1ccc(C3OCCO3)s1)NCC2 962915221 URONXPFDOWQHBJ-QHCPKHFHSA-N 454.552 3.996 5 1 JHBF CCOc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 963032167 HKXGTBDBMNDLBT-YEJXKQKISA-N 467.478 3.637 5 1 JHBF COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)cc(OC)c1O 13381019 KYMAQUKJWPJDTA-CVDCTZTESA-N 496.468 3.560 5 1 JHBF biogenic CS(=O)(=O)c1cc(-c2nc3ccc(I)cc3[nH]2)cc([N+](=O)[O-])c1Cl 586928249 ZYAGAIODERBCHU-UHFFFAOYSA-N 477.667 3.800 5 1 JHBF Cc1c(I)cnn1[C@H](C)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587181052 MDYQFNMFENBDIU-SSDOTTSWSA-N 476.072 3.952 5 1 JHBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587746841 LKFICCZIVOHBOR-YEJXKQKISA-N 463.351 3.872 5 1 JHBF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2c1 587159551 RLXDQWAXCWFXBP-UHFFFAOYSA-N 472.454 3.999 5 1 JHBF C[C@@H]1CC(=O)[C@@H](Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587265296 VTEVULAVNOXUFB-SNPRPXQTSA-N 476.942 3.678 5 1 JHBF NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 13743215 RGPLSFRRJSKYHV-UHFFFAOYSA-N 479.581 3.865 5 1 JHBF Nc1nccc(-c2cn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(Br)cc23)n1 299850579 BOICVZXPKFZLJP-UHFFFAOYSA-N 474.296 3.588 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCCOC 4153381 LKOCVABGPCYOAB-FPOVZHCZSA-N 461.902 3.891 5 1 JHBF COc1ccc2nccc(NC(=O)C3CCC(NCc4cnc(SC)c([N+](=O)[O-])c4)CC3)c2n1 45192918 QEDQWCAJAVTMHD-UHFFFAOYSA-N 482.566 3.951 5 1 JHBF C[C@@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@H]1c1ccc(Br)cc1 299813863 USJYNMFXQYNONZ-FPHUIIFBSA-N 488.382 3.902 5 1 JHBF CC1=Nc2cc(=O)n(S(=O)(=O)c3ccccc3)n2[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)OC(C)C 100858659 AZBTXIQXWKFZKY-RKKARLDVSA-N 498.517 3.685 5 1 JHBF O=C(O)[C@H]1Cc2c(cc(F)cc2C(F)(F)F)[C@H](c2cccc(OCn3cc([N+](=O)[O-])cn3)c2)N1 962707861 YRRLJDHPIFOOBI-MOPGFXCFSA-N 480.374 3.674 5 1 JHBF COc1ccc2c3ccc4c5c(cc6c4c3n(cc-2c1=NC(=O)c1cc(C)n(C)n1)CC6)OCO5 1857537848 LOIPUTYABXWSHH-UHFFFAOYSA-N 466.497 3.976 5 1 JHBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC 4051116 WEODQTMZMFCQHI-NOZRDPDXSA-N 491.500 3.899 5 1 JHBF CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4=O 2356787242 BIHVFUZKNRAESN-HELLXTJESA-N 496.523 3.700 5 1 JHBF CC(=O)N1CCN(c2ccc(Oc3cc(NN4CCCCC4)c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)CC1 15936826 FICZOYZZDMPPDG-UHFFFAOYSA-N 484.513 3.777 5 3 JHBF O=C(NCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 73198086 RQDBQIXJZCTWRD-KRWDZBQOSA-N 461.400 3.738 5 1 JHBF C[C@]12CC[C@H](N3CC[N+](C)(C)CC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O 95562309 MDMDZPITWPOIRK-AGLCJZAPSA-N 489.789 3.606 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@]12C(=O)Nc1ccccc12 141253261 PTFRBCBIJXGCCE-SLSDLSHTSA-N 459.458 3.910 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587262825 IEZBDPPKWMECAD-CYBMUJFWSA-N 478.465 3.882 5 1 JHBF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCCC[C@H]3C[C@@H]2C1(C)C 2356857322 RFULODNZOBWCJP-YHTAXADUSA-N 481.593 3.964 5 1 JHBF COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1 13878873 ZAYTUVXQDHVKFB-QFIPXVFZSA-N 462.506 3.605 5 3 JHBF O=C(O)/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)CNC3=O 28819611 DBQWWSHXYCOZKK-PMGBHYCQSA-N 451.482 3.866 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N2CCCCC2)nc1-c1ccc([N+](=O)[O-])cc1 82148694 NRSVZTZUOARQAZ-UHFFFAOYSA-N 471.558 3.557 5 1 JHBF O=C(/C=C\c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 206855995 MOOUOKDWYRKUCX-TWGQIWQCSA-N 483.468 3.596 5 1 JHBF C[C@H](NC(=O)c1cc2c(=O)n3cccc(F)c3nc2n(Cc2ccccc2)c1=N)c1ccccc1 1857640727 RXCLQLRDFMIQBQ-KRWDZBQOSA-N 467.504 3.807 5 1 JHBF C[C@@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1ccc(Br)cc1 66157110 USJYNMFXQYNONZ-OUWXYEHJSA-N 488.382 3.902 5 1 JHBF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cncc([N+](=O)[O-])c3[nH]2)c1 586930190 HJJHWSPPHQPZHO-UHFFFAOYSA-N 458.544 3.554 5 1 JHBF CCOC(=O)C1=C(C)NC(=O)N(CCc2nnc(Nc3ccccc3)o2)[C@@H]1c1cccc([N+](=O)[O-])c1 1772615621 ONRNWPINJPBTNA-OAQYLSRUSA-N 492.492 3.868 5 1 JHBF CO[C@@H]1[C@H](O)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 2356740757 IKKDKFBAYKPYTC-MUFCAHJZSA-N 467.481 3.767 5 1 JHBF CC(=O)N[C@@H]1C[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@H](C)[C@@H]1O 2356801379 QOGRCYLUNKUCSL-QKQSQZFASA-N 482.540 3.845 5 1 JHBF CC[C@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774653 VKKBRKPXQPWKCI-NSHDSACASA-N 459.842 3.800 5 1 JHBF COC(=O)c1ccc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c([N+](=O)[O-])c1 963157369 PPUWBRWIUYLFQS-QHCPKHFHSA-N 491.500 3.769 5 1 JHBF NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1 15936263 LWPWXALZQIMXPL-KRWDZBQOSA-N 461.316 3.668 5 3 JHBF COc1cc(C(=O)N2CCc3c([nH]c4c([N+](=O)[O-])c(OC)ccc34)[C@H]2C)cc(OC)c1OC 1620068 ASBZUCQMVJQGRJ-GFCCVEGCSA-N 455.467 3.870 5 1 JHBF COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82084710 RVVFCEPMLAWVJF-QGZVFWFLSA-N 457.533 3.923 5 1 JHBF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 586940728 DOLCXIOXHMEHFI-CMDGGOBGSA-N 451.302 3.632 5 1 JHBF COc1ccc(-c2nnc(-c3ccc4nc(C[C@@H]5C(=O)C[C@@H](C)[C@@H]5C[N+](=O)[O-])[nH]c4c3)o2)cc1 587266224 ZFCPGFGWLKMUNM-BVGQSLNGSA-N 461.478 3.949 5 1 JHBF O=C(O)c1cccc2c1CCN[C@@]21C(=O)N(Cc2ccc(Cl)cc2)c2ccc([N+](=O)[O-])cc21 963128131 ZSOZAJYBBKBOJD-DEOSSOPVSA-N 463.877 3.883 5 1 JHBF CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)N[C@H](CO)Cc1ccccc1 775686 VFNNNDSNHUVHQL-HNNXBMFYSA-N 467.478 3.609 5 1 JHBF COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC 4051125 WEODQTMZMFCQHI-UKILVPOCSA-N 491.500 3.899 5 1 JHBF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC 82085088 MKJSAPOWIDRQLY-LJQANCHMSA-N 496.545 3.657 5 1 JHBF CCN1CC2=C(NC(=S)N[C@H]2c2cccc([N+](=O)[O-])c2)/C(=C/c2cccc([N+](=O)[O-])c2)C1 96282926 FPBKOUVFIIAERM-ZYEUVFMNSA-N 451.508 3.695 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]12C(=O)Nc1ccccc12 210122032 PTFRBCBIJXGCCE-HWBMXIPRSA-N 459.458 3.910 5 1 JHBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](O)[C@H]1O 253740015 SWCLUMXYGOQPKF-ZWVAHPNASA-N 469.497 3.684 5 1 JHBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1 587269261 JOUVLKPXTYQUKG-UHFFFAOYSA-N 473.493 3.550 5 1 JHBF C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 13840023 XIPXZMKXGPYUPV-AWEZNQCLSA-N 479.511 3.606 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4ccc(F)c(Br)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262965 JRERUWPGRYLRBS-UHFFFAOYSA-N 462.279 3.856 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCCOC 4214041 ICYYPJLMBMWVKU-RTWAWAEBSA-N 451.520 3.779 5 1 JHBF COc1c(N2CCc3sc([N+](=O)[O-])cc3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 28821932 WMVKZDWTFBCLTC-UHFFFAOYSA-N 459.455 3.715 5 1 JHBF C[C@]12O[C@@H](C[C@@]1(O)C(=O)O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O 100079722 AMSOPBXQXSAAAC-CQEOPILBSA-N 453.454 3.567 5 1 JHBF in-vitro CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 100304988 YFYYWLWHOINTHH-IPXGQLBOSA-N 452.514 3.700 5 1 JHBF in-vitro O=C1O[C@@](CO)(COC(=O)c2ccc(C(F)(F)F)cc2)C/C1=C/c1ccc([N+](=O)[O-])cc1 42922684 OVKXZUMJPYMUCZ-WKSDAVQWSA-N 451.353 3.532 5 1 JHBF CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(C(=O)CNc2ccc([N+](=O)[O-])cc2)c2ccccc12 73224578 QAEBUJISPAPMPY-QFIPXVFZSA-N 493.545 3.658 5 1 JHBF NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1 13878889 RDGPQPHCWYVKGZ-IBGZPJMESA-N 489.370 3.987 5 3 JHBF O=C([C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)N1CCOCC1 772282 XIJOZEAMPHWIIS-PKOBYXMFSA-N 450.278 3.852 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 586947945 BWCINNGELNEALF-HXUWFJFHSA-N 466.479 3.971 5 1 JHBF C=C(NC(C)=O)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587204627 YDMOUDOGTLIKGA-UHFFFAOYSA-N 455.426 3.952 5 1 JHBF CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C2=NC(=S)N[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1 169730317 HRPFHSUIZFGIJX-NNKXVCLQSA-N 451.508 3.909 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4ccc(I)cc4[nH]3)CC2)ccc1[N+](=O)[O-] 587263282 QAGHBXCMYBIEJS-UHFFFAOYSA-N 491.289 3.559 5 1 JHBF COc1cc2c3c(c1)O[C@@H](c1cc(OC)c(I)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587429645 WCMMUROARCCGMU-VOJFVSQTSA-N 467.215 3.705 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)CCn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587667124 HFHCEOXLNCOYEO-UHFFFAOYSA-N 490.520 3.759 5 1 JHBF CSC1=N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N1 299859976 ZJYQKNJYKBJZMV-OAQYLSRUSA-N 454.552 3.907 5 1 JHBF O=[N+]([O-])c1ccn(CCCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)n1 587273923 QELVAYCNAWVZJY-UHFFFAOYSA-N 460.903 3.755 5 1 JHBF CCOC(=O)c1ccccc1[C@@]1(c2ccc([N+](=O)[O-])cc2)NCCc2ccc(C(=O)N(C)C)cc21 962924871 OTCACPBUAABPOM-HHHXNRCGSA-N 473.529 3.911 5 1 JHBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCC(C)(C)CO)cc1 769973 RBNPODRVMDYRHJ-TZIWHRDSSA-N 474.945 3.541 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCC(C)(C)CO 4216607 AYCTVZFLJGAFHK-RTWAWAEBSA-N 465.547 3.761 5 1 JHBF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@@H]1CN(Cc2cccc([N+](=O)[O-])c2)CCO1 114100958 VVYDDBLXNLJWIC-VWLOTQADSA-N 483.565 3.642 5 1 JHBF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)CC1 653807550 MMJSSDAOQCLRHS-QGZVFWFLSA-N 470.584 3.574 5 1 JHBF O=[N+]([O-])c1cnc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc2c1 586956282 DAWIBSWERPFUQY-UHFFFAOYSA-N 455.883 3.938 5 1 JHBF O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12N1CSC[C@@H]1[C@@H](c1ccccc1)[C@]21C(=O)Oc2ccccc21 1772586449 ZIGVVGDFFIOAMQ-SUVBRTNGSA-N 485.521 3.772 5 1 JHBF O=c1n(-c2ccccc2[N+](=O)[O-])nc(C2CC2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832659 BPWHGUFERPAUEX-UHFFFAOYSA-N 480.488 3.715 5 1 JHBF CO[C@@H]1[C@H](N)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4 85894082 KQDAMGBJVLKYPX-FCHZLITKSA-N 468.513 3.799 5 1 JHBF O=C(C[C@H]1c2ccccc2C(=O)N1c1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(F)cc2)CC1 1772580574 POLZSPXHMHFLFN-QFIPXVFZSA-N 475.480 3.569 5 1 JHBF COc1cccc(CNC(=O)[C@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(C)C)c1OC 82081923 NWNTWXUVYUAIKA-HXUWFJFHSA-N 498.561 3.806 5 1 JHBF Cc1ccc(N2O[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3[C@@H]2c2ccccc2[N+](=O)[O-])cc1 101520854 JEWQAIMVHGVUFX-FDFHNCONSA-N 473.441 3.653 5 1 JHBF O=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O 1772644872 FXNBFOULBNUSPV-UHFFFAOYSA-N 472.457 3.839 5 1 JHBF COc1ccccc1N1CCN(CCCCn2cnc3c(cnc4cc(C)ccc43)c2=O)CC1 72107910 LEBGDIJTBYSBTI-UHFFFAOYSA-N 457.578 3.864 5 1 JHBF COCCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4055383 LCBKKBKKCOAGBG-CTNGQTDRSA-N 477.901 3.510 5 1 JHBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCN1CCOCC1 4213499 KXAFVCJOQYETGG-RTWAWAEBSA-N 466.966 3.711 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](OC)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356584361 CGPUWJWCVCFERF-FYTWVXJKSA-N 482.540 3.938 5 1 JHBF CCCCN(CCCC)CCNC(=O)CN(C)C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82085695 AYFYEYVIHBCPEL-UHFFFAOYSA-N 475.615 3.809 5 1 JHBF O=[N+]([O-])c1cccc(-n2cc(-c3nc4c(Br)cnc(Br)c4[nH]3)nn2)c1 587270101 PVCHGNRZQMUATG-UHFFFAOYSA-N 465.065 3.639 5 1 JHBF O=C1[C@H]2[C@@H]3C[C@@H](CN3C(=O)Oc3ccc(F)cc3)N2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12 3948656 BSLVWSICEUYFTE-SZFUDVHCSA-N 476.420 3.680 5 1 JHBF NC(=O)c1cccc(NC(=O)c2cccc(N3C(=O)c4cccc5c([N+](=O)[O-])ccc(c45)C3=O)c2)c1 621476501 INABSHSBQFSOSX-UHFFFAOYSA-N 480.436 3.900 5 1 JHBF CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2ccc([N+](=O)[O-])cc2)CCO1 114099601 ZLOZLXPQWWYHFD-RUZDIDTESA-N 483.565 3.642 5 1 JHBF COc1ccc(CNc2ccc(C(=O)NCCCN(C)C)c3[nH]c4c(OC)cccc4c(=O)c23)cc1 1772647353 BNODJOKHPSRINK-UHFFFAOYSA-N 488.588 3.992 5 1 JHBF COC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CCN1 13863820 DEABNERZBCCLOD-SINXNMPMSA-N 469.563 3.856 5 1 JHBF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cccc([N+](=O)[O-])c2[nH]1 586978313 NZLBALSOEZUSRJ-JTQLQIEISA-N 456.094 3.944 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4ccc(Br)c(F)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262649 DNOZOTAODNXTMR-UHFFFAOYSA-N 462.279 3.856 5 1 JHBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(I)cnc2[nH]1 587264187 CXGQSKLCRXLPIX-ZETCQYMHSA-N 454.184 3.552 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1OCC(=O)O 587748763 WHJQRAGQOBCRSE-LZVRBXCZSA-N 469.263 3.592 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962714895 UCQXEBXPDXKDLP-HXOBKFHXSA-N 458.511 3.739 5 1 JHBF CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085737 MEQBBBFAPJLJOK-UHFFFAOYSA-N 493.589 3.571 5 1 JHBF Cc1nc([N+](=O)[O-])cn1C[C@@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2Cl)CC1 1772621527 OSLZVFHLAYIKRR-CYBMUJFWSA-N 490.438 3.608 5 1 JHBF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773380 ANYQKRAHQWUIEJ-RDJZCZTQSA-N 469.425 3.818 5 1 JHBF Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1F 2475682 WNUWSENCNREXKR-FCHUYYIVSA-N 489.415 3.524 5 1 JHBF CCOC(=O)C1=C(C(OCC)OCC)N=C(C)[C@@H](C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 169723444 VBGRWUJCHFGHOQ-QZTJIDSGSA-N 462.499 3.549 5 1 JHBF COc1cc2c3c(c1)O[C@H](c1ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)c(OC)c1)[C@@H](C2)C3=O 587448943 NSWHRIUOBDTRBZ-MHECFPHRSA-N 497.481 3.868 5 1 JHBF COc1ccc(CNc2ccc(C(=O)NCCN(C)C)c3[nH]c4c(OC)cccc4c(=O)c23)cc1 1772620212 ICQJOMORRQHDTB-UHFFFAOYSA-N 474.561 3.602 5 1 JHBF Cc1ccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@@H]2C(c2cccc([N+](=O)[O-])c2)=NO3)cc1 59954858 AROILADSLQXSAC-SHQCIBLASA-N 470.529 3.825 5 3 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 4215205 KFCIIUOLWUZZLT-HDPQYILWSA-N 463.531 3.861 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N+]([O-])(Cc2ccccc2Cl)CCO1 27717254 IRGLELJVONQZOY-DKJAIQOISA-N 454.354 3.618 5 1 JHBF C[C@@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169350966 USJYNMFXQYNONZ-FJGOKHBRSA-N 488.382 3.902 5 1 JHBF COC(=O)c1ccc(Oc2ccc3nc(CC[C@H](N)C(=O)Nc4ccc([N+](=O)[O-])cc4)[nH]c3c2)cc1 587272088 MAXOTTCKSDBFIX-FQEVSTJZSA-N 489.488 3.949 5 1 JHBF O=C(O)[C@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cc(Br)ccc2[N+](=O)[O-])N1 962636030 LNPYZDPISZQNIW-UKRRQHHQSA-N 461.190 3.944 5 1 JHBF COc1cccc(CNC(=O)[C@@H](NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C(C)C)c1OC 82081921 NWNTWXUVYUAIKA-FQEVSTJZSA-N 498.561 3.806 5 1 JHBF CC(=O)N1CCN(c2ncc(-c3nc4ccccc4s3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 82174510 PTCDQGYZZNEULE-UHFFFAOYSA-N 460.519 3.997 5 1 JHBF Nc1cnc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)nc1 587252624 GEMUYNKFGJAMID-UHFFFAOYSA-N 465.425 3.884 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 83921437 PBCZSGKMGDDXIJ-DRIRZUBZSA-N 482.540 3.845 5 1 JHBF in-vitro O=C(CCCn1c(=O)c2sc3ccccc3c2n2nnc(-c3ccccc3)c12)NCCc1c[nH]cn1 95604726 HNIQIFJOXBLFKR-UHFFFAOYSA-N 497.584 3.788 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262942 JJDCILGOCFUAKZ-UHFFFAOYSA-N 489.286 3.625 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587264555 NRRVEHOCBVMDBB-UOWDBTKRSA-N 481.219 3.584 5 1 JHBF COCCOc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc1[N+](=O)[O-] 587266510 ZKHAPDGOKPFENQ-UHFFFAOYSA-N 474.642 3.816 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(I)cc2[nH]1 587267094 TVSSKHWRDKRXOS-GLEZIHRCSA-N 483.222 3.518 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587747505 OOROUNZHJUFDKG-DYBLOJMWSA-N 469.263 3.592 5 1 JHBF C[N@@+]1(C[C@@H](CC(=O)O)c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1 1857548087 WEYZFBLZVFBVAR-MJYIRICUSA-O 493.672 3.934 5 1 JHBF COc1c(C(=O)NCc2ccc(F)cc2)ccc2nc(Cc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c12 84655455 AUPTZPRRPHHZPL-UHFFFAOYSA-N 476.464 3.510 5 1 JHBF COC(=O)c1cc(Br)c2[nH]c(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)nc2c1 586926378 ODBRBPNGAUHHIK-UHFFFAOYSA-N 488.703 3.744 5 1 JHBF Cc1cc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2cc1[N+](=O)[O-] 586951490 OZSXEJDXYXPIGQ-UHFFFAOYSA-N 451.302 3.650 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]ccc3=N)c(C)c2c1 587620336 BCIDISPXJBENAV-UHFFFAOYSA-N 453.480 3.668 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1O[C@H](C)C(=O)O 587745185 GSICLKVONZCTGS-XVYUCKLSSA-N 483.290 3.981 5 1 JHBF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3COC(=O)C3=C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]12 2356875217 SGOUSTXCSCZUBQ-DQERWOJASA-N 457.479 3.609 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587263992 PZPBRSPDVCHWRE-HLTSFMKQSA-N 450.211 3.885 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587264325 LQRUFGNTGFTUFJ-UOWDBTKRSA-N 476.318 3.962 5 1 JHBF O=C(CSc1nnc(Cn2cnc3ccccc32)o1)Nc1nc2ccc([N+](=O)[O-])cc2s1 84652807 IERULKZQQSIAJH-UHFFFAOYSA-N 467.492 3.716 5 1 JHBF COC(=O)CC[C@H](N)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587260504 XTKBRJRRPLFPGI-SFHVURJKSA-N 487.468 3.798 5 1 JHBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1CC1CCN(Cc2ccc(F)cc2)CC1 587947385 WMHQTKQSOIEZTI-UHFFFAOYSA-N 457.506 3.737 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3cccc(OCCCN4CCOCC4)c3)c1)C2 45316787 ZPKJPEWHKHFGPK-DEOSSOPVSA-N 494.548 3.537 5 1 JHBF O=S(=O)(NCc1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccc(Br)s1 586941863 FRILXGYRGBNDRK-UHFFFAOYSA-N 474.365 3.962 5 1 JHBF CCOC(=O)C1=C(N)Oc2c(N)cc3nc4ccccc4nc3c2[C@H]1c1cccc([N+](=O)[O-])c1 1772620136 DVUOJLVEOCHXGT-GOSISDBHSA-N 457.446 3.531 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@]12C(=O)Nc1ccccc12 141253053 PTFRBCBIJXGCCE-OTNCWRBYSA-N 459.458 3.910 5 1 JHBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587746843 LKFICCZIVOHBOR-ZSEKCTLFSA-N 463.351 3.872 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCC(C)(C)CO 4154311 NVDDVSFYKHCZLZ-TZIWHRDSSA-N 475.929 3.873 5 1 JHBF CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nccc2N1 40874590 IJEJFEJMKWLEQU-HSZRJFAPSA-N 462.485 3.568 5 1 JHBF C[N+](C)(CCO)Cc1cn(CCCCn2c3ccccc3c3ccc4c(C=O)c[nH]c4c32)nn1 73278488 WXCIWTZRWIINEJ-UHFFFAOYSA-O 459.574 3.729 5 1 JHBF CCCCOCCCNC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 82081152 MOUXEULYAGDNKZ-SFHVURJKSA-N 474.583 3.894 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@H]1C[N+](=O)[O-] 587265298 VTEVULAVNOXUFB-YUELXQCFSA-N 476.942 3.678 5 1 JHBF COc1cc([N+](=O)[O-])c([C@]2(C)c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)cc1OC 962667502 OHRSFZFECRBOLJ-BJKOFHAPSA-N 451.479 3.522 5 1 JHBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723538 WCCUXJWFNPOFOM-IFMALSPDSA-N 452.463 3.968 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4cccc(I)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587263373 SGCXAOIUUIPBCO-UHFFFAOYSA-N 491.289 3.559 5 1 JHBF CCOC(=O)CN(Cc1ccccc1)c1nc(NCc2cccc(OC)c2)ncc1[N+](=O)[O-] 653859608 TWJXKWGQIRJMTJ-UHFFFAOYSA-N 451.483 3.575 5 1 JHBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1 82134506 WXOKGAHRSHKADA-UHFFFAOYSA-N 487.438 3.837 5 1 JHBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCC(=O)O 587749081 WYWKKMJRSFUIHP-HOGDKLEQSA-N 469.263 3.592 5 1 JHBF CC(C)Oc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2 28949860 VPLGARHHMTZLFB-XLGIIRLISA-N 492.620 3.766 5 1 JHBF CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2cccc(Br)c2)n1 40420419 NHLXGOGTTDWZPR-UHFFFAOYSA-N 482.408 3.700 5 1 JHBF CN1CCN(CCCNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2)CC1 96938553 DQOYFFAEYFZTJB-UHFFFAOYSA-N 468.989 3.828 5 1 JHBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncc([N+](=O)[O-])c4[nH]2)cn3C2CC2)C1 587172527 HTRPXUHWDZLCNH-CYBMUJFWSA-N 477.500 3.640 5 1 JHBF CCOC(=O)CC[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962806 HQCBYCORQHSZGF-IERDGZPVSA-N 468.840 3.712 5 1 JHBF O=C(O)c1cccc2c1CCN[C@@]2(/C=C(/NNc1ncccc1[N+](=O)[O-])C(F)(F)F)C(F)(F)F 963124047 QESNPEJQJPACFG-RKCSUWQLSA-N 491.348 3.654 5 1 JHBF CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@@H]2Cc3c([nH]c4ccccc34)[C@]12C[N+](=O)[O-] 5849665 XXNGEZVFFRBSHS-QCIUDXLNSA-N 461.518 3.723 5 1 JHBF O=C(c1ccccc1)N(Cc1ccc(OC(F)(F)F)cc1)[C@@H]1COc2nc([N+](=O)[O-])cn2C1 72179881 ICCGCDVPKJJLMV-INIZCTEOSA-N 462.384 3.794 5 1 JHBF CC[C@@H](O)CNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774654 VKKBRKPXQPWKCI-LLVKDONJSA-N 459.842 3.800 5 1 JHBF CO[C@H]1[C@@H](N)C[C@@H]2O[C@@]1(C)n1c3c(O)cccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 14714969 SDSXZOZOLQSMFB-UUEGPWQRSA-N 468.513 3.799 5 1 JHBF COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O 29400570 DTVKEHIRQHDEEO-QZNHQXDQSA-N 488.928 3.850 5 1 JHBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1 82148099 OQKDIRQJZIZMGA-UHFFFAOYSA-N 487.438 3.837 5 1 JHBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cccc([N+](=O)[O-])c2[nH]1 586956646 QZOXOLNSJWNMLR-UHFFFAOYSA-N 450.476 3.898 5 1 JHBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1 587748557 VQMWCNGDQNDZHC-ODXCJYRJSA-N 450.308 3.957 5 1 JHBF CC(=O)N[C@H]1C[C@H]2O[C@@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356430760 PTQKRNULLCXNRU-VCPDCAFQSA-N 480.524 3.617 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(I)c2[nH]1 587267365 XPCJRMSGVMZCOL-RMLUDKJBSA-N 483.222 3.518 5 1 JHBF O=C(NCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 14977730 MMGAUWNHCXITHQ-UHFFFAOYSA-N 488.435 3.829 5 1 JHBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC 773663 NKWPUBDDADRGFN-UHFFFAOYSA-N 473.457 3.821 5 1 JHBF N[C@@H](CCc1nc2cc(Br)cc(Cl)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 587270503 KYOIVBVDKDWLRQ-ZDUSSCGKSA-N 452.696 3.786 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@H](O)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587272729 POZRXVAUZLPBFL-PMACEKPBSA-N 475.486 3.781 5 1 JHBF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1 27706804 XCUXELXFPNQHFU-HNNXBMFYSA-N 483.352 3.513 5 1 JHBF COC(=O)[C@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@@H](C)Cc2cc(Br)c(F)cc21 587747614 PAKRZIQWHRXQDZ-PRWKNARSSA-N 465.275 3.672 5 1 JHBF CCCCNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4041585 JWHCWJZNGFTMHP-GMAHTHKFSA-N 470.526 3.686 5 1 JHBF Cc1cccc(NC(=S)NC(=O)c2cn(CCO)c3c(cc(Cl)c4ncccc43)c2=O)c1 103286635 HKGDRBBQTMQMRG-UHFFFAOYSA-N 466.950 3.631 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587747506 OOROUNZHJUFDKG-LZVRBXCZSA-N 469.263 3.592 5 1 JHBF CC(=O)c1c(OCCCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)ccc2c(C)cc(=O)oc12 1857633825 JLBJRGXLGBBLLO-UHFFFAOYSA-N 465.506 3.803 5 1 JHBF C[C@]1(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172682 COGUVJGVCAWYFG-RXVVDRJESA-N 499.873 3.966 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3F)n1)C2 1772634417 AQAJBBFTMFOPRA-ZDUSSCGKSA-N 454.336 3.869 5 1 JHBF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 84709808 XLJNFPQRKCZWMA-DEOSSOPVSA-N 497.515 3.943 5 1 JHBF O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(CCc3ccccc3)n[nH]c2c1=O)c1ccccc1 49033107 XPAGDQWLMWMPEF-UHFFFAOYSA-N 480.484 3.864 5 1 JHBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2ccc([N+](=O)[O-])cc2[nH]1 586956514 MPHLQGNPKYBOPE-UHFFFAOYSA-N 450.476 3.898 5 1 JHBF CCNC(=O)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587231017 PRPUYKWXEPRZGI-UHFFFAOYSA-N 471.469 3.914 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cn(-c5cccc([N+](=O)[O-])c5)nn4)[nH]c3c2)cc1 587270108 PWRNRPAGIQKDOP-UHFFFAOYSA-N 491.489 3.528 5 1 JHBF COc1ccc(CNc2ccc(C(=O)NCCN(C)C)c3[nH]c4c(C)cccc4c(=O)c23)cc1 1772653878 FQLTZKKHVLAXRH-UHFFFAOYSA-N 458.562 3.902 5 1 JHBF O=C(N[C@@H](Cc1ccc(OCC[C@H]2CO2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 29389227 LJJXKHAFQAPAPF-ZEQRLZLVSA-N 475.501 3.742 5 1 JHBF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055931 YVTWGXUOPLKBGP-VFSNJVQDSA-N 489.912 3.592 5 1 JHBF COc1ccccc1/C(Br)=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1 72176215 AGUPKCOOTBHNHP-HNENSFHCSA-N 474.311 3.719 5 1 JHBF COCCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 2482293 INCRPTSIEBAPRE-UHFFFAOYSA-N 459.430 3.839 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCN(CC)CC 4212621 BVSFAQQEBSJDKW-VXKWHMMOSA-N 462.547 3.795 5 1 JHBF Cc1onc(-c2nc3c(Br)ncc(F)c3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079821 ONFZVUHVNGVKRH-UHFFFAOYSA-N 456.619 3.629 5 1 JHBF O=C(c1ccc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c([N+](=O)[O-])c1)N1CCc2ccccc2C1 34860592 YVCDPBYOXWPGIJ-GCJKJVERSA-N 470.529 3.579 5 1 JHBF CCN(CC)CCNc1ccc(CN(CC)S(C)(=O)=O)c2sc3ccccc3c(=O)c12 102208698 JPLNCJXDBXRCRW-UHFFFAOYSA-N 461.653 3.950 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587264324 LQRUFGNTGFTUFJ-NXSYQRQQSA-N 476.318 3.962 5 1 JHBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2OC12CCN(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 587576170 NCKPGMFKTQVZEX-OAQYLSRUSA-N 460.442 3.937 5 1 JHBF O=C(NCCCN1CCCC1=O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2478409 QDYZZWZXMLZCHB-UHFFFAOYSA-N 496.451 3.527 5 1 JHBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587055879 QZUSWGJRCYVNDX-QGZVFWFLSA-N 450.904 3.655 5 1 JHBF CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c([N+](=O)[O-])c1 26250959 KMUZFDHGOAAEKG-UHFFFAOYSA-N 452.252 3.877 5 1 JHBF COc1ccc(CNc2ccc(C(=O)NCCCN(C)C)c3[nH]c4c(N)cccc4c(=O)c23)cc1 1772633109 CMIRMUYEUAVGEW-UHFFFAOYSA-N 473.577 3.566 5 1 JHBF CS(=O)(=O)c1cc(-c2nc3cccc(I)c3[nH]2)cc([N+](=O)[O-])c1Cl 586925242 GDYLWCULPVNNNI-UHFFFAOYSA-N 477.667 3.800 5 1 JHBF Nc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4037601 HSCJGADBCFOPRT-JTHBVZDNSA-N 494.891 3.967 5 1 JHBF COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O 29400673 DTVKEHIRQHDEEO-GIWBLDEGSA-N 488.928 3.850 5 1 JHBF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587203682 RJUAULKNSKJGAJ-CYBMUJFWSA-N 463.244 3.676 5 1 JHBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccs1)c1cccc([N+](=O)[O-])c1 3648360 VNKMQZQPWZWDCN-UHFFFAOYSA-N 481.511 3.901 5 1 JHBF CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 40939624 UVWWOEDXYDXXHY-FTJBHMTQSA-N 487.468 3.857 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N2CCC(C)CC2)nc1-c1ccc([N+](=O)[O-])cc1 82148794 JGDRPGGTGLABSP-UHFFFAOYSA-N 485.585 3.803 5 1 JHBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc([N+](=O)[O-])cnc4[nH]2)cn3C2CC2)C1 587173182 SCCHYSRCCCEBEF-CYBMUJFWSA-N 477.500 3.640 5 1 JHBF COc1cccc(CNC(=O)[C@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(C)C)c1OC 82082149 CSVMNGAYDVGOIS-HXUWFJFHSA-N 498.561 3.806 5 1 JHBF O=C(NCc1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 59818399 BYZMBNJALWXFPP-ZEQKJWHPSA-N 456.502 3.516 5 3 JHBF CN(C)/C=C(\n1cc([N+](=O)[O-])cn1)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343622 UKNWPNPKCGBMJW-QTFNKFTISA-N 452.442 3.814 5 1 JHBF C[C@@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@H]1c1ccc(Br)cc1 299813864 USJYNMFXQYNONZ-WWGKXEARSA-N 488.382 3.902 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)cc(F)c3[nH]2)cc1[N+](=O)[O-] 586941974 YWRFWDKNMDYWET-UHFFFAOYSA-N 475.321 3.573 5 1 JHBF Cc1onc(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587078911 CXAFEZHODXHJMC-UHFFFAOYSA-N 481.650 3.793 5 1 JHBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2ccc(I)cc2[nH]1 587118520 QZDABZBAFURRDI-UHFFFAOYSA-N 451.146 3.648 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)ccc3s2)CC1 1772607011 XWJWVJKHRDWCRS-UHFFFAOYSA-N 479.440 3.938 5 1 JHBF O=C(N[C@H]1CCCC[C@@H]1O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774966 UZOAQJAKEXSIOC-RDJZCZTQSA-N 469.425 3.818 5 1 JHBF CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3c(O)cccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4 140169529 VBKVDUKELLUIKW-DUXQVBSFSA-N 498.539 3.765 5 1 JHBF COc1cc(-c2csc(NC(=O)CCN3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)n2)ccc1O 1857614447 UBQIVARJJWYNRS-UHFFFAOYSA-N 497.577 3.579 5 1 JHBF Cc1ccc([C@H]2Oc3ccc([N+](=O)[O-])cc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1 72119748 IIZCJQFJPKOJCG-XMMPIXPASA-N 484.468 3.986 5 1 JHBF CC1=Nc2cc(=O)n(S(=O)(=O)c3ccccc3)n2[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)OC(C)C 100858663 AZBTXIQXWKFZKY-VFJWVMJUSA-N 498.517 3.685 5 1 JHBF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 586946036 MZUYTQLBJFSPLH-GFCCVEGCSA-N 495.355 3.666 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587265757 HHMOJFIFMHQNQG-WIUDPPPLSA-N 463.454 3.745 5 1 JHBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(F)c([N+](=O)[O-])cc4[nH]3)cc2)cc1 586944249 HYRXPZJCGCEISR-UHFFFAOYSA-N 468.466 3.958 5 1 JHBF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@@H](c2cc(Br)ccc2[N+](=O)[O-])N1 962636032 LNPYZDPISZQNIW-ZFWWWQNUSA-N 461.190 3.944 5 1 JHBF COc1ccc([C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1OC 963136808 GRBIMOCZFVAOOM-ZSEKCTLFSA-N 479.511 3.578 5 1 JHBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cncc([N+](=O)[O-])c3[nH]2)C[C@H](C)O1 586970383 YXEOVYUNUYRLGO-STQMWFEESA-N 451.512 3.715 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)[C@H]1C[N+](=O)[O-] 587263769 OIFYFTOMORELHI-QNSHHTMESA-N 450.211 3.885 5 1 JHBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cncc([N+](=O)[O-])c2[nH]1 587788332 XWUXAFPEXRRMBY-UHFFFAOYSA-N 466.406 3.840 5 1 JHBF Cc1onc(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1[N+](=O)[O-] 95755434 UMOQEEYNZLSPTQ-UHFFFAOYSA-N 456.449 3.646 5 1 JHBF O=c1c2ccc(Cl)cc2oc2c(OC[C@H](O)CN3CCNC[C@H]3Cc3ccccc3)cccc12 299846904 UQJSOFQNLRYQFF-NHCUHLMSSA-N 478.976 3.856 5 1 JHBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CC1 587269713 MRIMQBNOFBGVRE-UHFFFAOYSA-N 482.440 3.784 5 1 JHBF CN(C)/C=C/[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343837 VOGLCGZEJUVQAU-CTVFRGBDSA-N 452.442 3.503 5 1 JHBF CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc([N+](=O)[O-])cc3)c(=O)[nH]c12 13683955 RXCJXZRYWBZIJH-UHFFFAOYSA-N 453.495 3.986 5 1 JHBF O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O 28868026 KYOFWUQTVMPYJP-UHFFFAOYSA-N 495.511 3.586 5 1 JHBF CC(=O)N/C(=C\c1ccccc1[N+](=O)[O-])C(=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661412 NTZRROSMQXHDKZ-STZFKDTASA-N 472.432 3.928 5 1 JHBF CCCc1c2nc(C(=O)O)cc([S@@](=O)Oc3ccccc3)c2cc2c(=O)cc(C(=O)O)oc12 29230734 LUJNMYODVBPGOO-MGBGTMOVSA-N 467.455 3.792 5 1 JHBF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 110846694 BFKXSXMCHJRQBQ-SJORKVTESA-N 497.485 3.594 5 1 JHBF C[C@H](NC(=O)c1cc2c(=O)n3cc(F)ccc3nc2n(Cc2ccccc2)c1=N)c1ccccc1 1857640322 HDWYKDLRPLEANH-KRWDZBQOSA-N 467.504 3.807 5 1 JHBF COc1ccc(C(=O)N2CCc3cc(CNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)ccc3C2)cc1 1857651044 WVLQQLGLGVJLLD-UHFFFAOYSA-N 490.472 3.640 5 1 JHBF COC(=O)C1=C(C)N2CCO[C@@]2(C)[C@@H](C(=O)OCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 95560849 HVGVRRRRQFNVAH-RQTOMXEWSA-N 466.490 3.547 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]12C(=O)Nc1ccccc12 169324634 PTFRBCBIJXGCCE-WRALFONMSA-N 459.458 3.910 5 1 JHBF COc1ccc([C@@H](C[N+](=O)[O-])SC(=S)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)cc1 1857651932 CONTUKMVLFXMTF-YQQAZPJKSA-N 453.586 3.725 5 1 JHBF CCCCOCCCNC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085203 PMCZXEKIRLYXCR-LJQANCHMSA-N 460.556 3.646 5 1 JHBF COc1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1OCC(=O)NC(C)C 587222657 LJWZOTHGIKHDJR-UHFFFAOYSA-N 463.288 3.813 5 1 JHBF C[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083200 INRBJVZULKXLFL-QGZVFWFLSA-N 493.589 3.617 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1[N+](=O)[O-] 586940839 HOSRMUAWAJIUMP-UHFFFAOYSA-N 480.531 3.768 5 1 JHBF COc1ccccc1NS(=O)(=O)c1ccc2nc(COc3ccc([N+](=O)[O-])c(OC)c3)[nH]c2c1 587261708 GWWLUSRWQDURPE-UHFFFAOYSA-N 484.490 3.868 5 1 JHBF O=C1C[C@@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc[n+]([O-])c1 13521528 PVKYXUTYJZDRCH-WWNPGLIZSA-N 498.333 3.691 5 1 JHBF CN(C)/C=C(\n1cc([N+](=O)[O-])cn1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343621 UKNWPNPKCGBMJW-PVLVKWEJSA-N 452.442 3.814 5 1 JHBF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 772278 SYOYYDFBKPUIGB-BSIFCXSSSA-N 491.331 3.730 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3c(O)cccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4 3870867 VBKVDUKELLUIKW-RYNPMXEVSA-N 498.539 3.765 5 1 JHBF biogenic COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2 28459083 LZGLANLBIUAGIM-JOCHJYFZSA-N 455.512 3.760 5 1 JHBF COc1ccc2c(c1)c(=O)c1ccccc1n2Cc1cn(Cc2cc(OC)c(OC)c(OC)c2)nn1 1911574344 USPYBCBEZJCWRD-UHFFFAOYSA-N 486.528 3.877 5 1 JHBF Cc1ccc(CCNC(=O)[C@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 263592168 JMGDCZKPKPJJOJ-LSYYVWMOSA-N 484.556 3.867 5 3 JHBF COc1ccc2c(c1)O[C@H](CO)[C@@H]2Oc1ccc2c(=O)oc3cc(OC)ccc3c2c1OC 13461099 XQGIMXOQGCIMSM-FYYLOGMGSA-N 450.443 3.845 5 1 JHBF biogenic CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 43069935 KQVHOGMUVXIHNQ-LBPRGKRZSA-N 469.448 3.814 5 1 JHBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H]1c1cccc([N+](=O)[O-])c1 169723546 WIJGVVQORGOGSY-IFMALSPDSA-N 466.446 3.688 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cnn(C)c3C)c(C)c2c1 587620782 GYAKSZGOLDVVML-UHFFFAOYSA-N 455.496 3.903 5 1 JHBF COC(=O)c1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)c([N+](=O)[O-])c1 963152966 KBCQHJFFFWMKHN-DEOSSOPVSA-N 491.500 3.769 5 1 JHBF O=C(NCCc1ccccc1F)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767700 HSGDGMQDMANKRI-LADGPHEKSA-N 477.448 3.913 5 1 JHBF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nc(-c4ccc([N+](=O)[O-])cc4)n[nH]3)cc2)S1 84670882 AMHLGHHRKQLPKW-WJDWOHSUSA-N 469.504 3.875 5 1 JHBF Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 100283074 FGKGLLAXKIUBKB-VQTJNVASSA-N 492.557 3.540 5 1 JHBF O=[N+]([O-])c1c(CS(=O)(=O)Cc2ccccc2)nc2c(Br)cc(Br)cn12 1857544518 GFOAMRJPEVDXQA-UHFFFAOYSA-N 489.145 3.883 5 1 JHBF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)O 13125834 RFTHEHQXGQLGPA-OAQYLSRUSA-N 453.451 3.543 5 3 JHBF CCCCOCCCNC(=O)[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(C)C 82082150 YTKLNNLPCHVBAR-LJQANCHMSA-N 462.572 3.796 5 1 JHBF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1cccc([N+](=O)[O-])c1 82136066 SJBBBSLZFIJXBX-LJQANCHMSA-N 482.585 3.508 5 1 JHBF CC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208483 SYOYYDFBKPUIGB-LRQRDZAKSA-N 491.331 3.730 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587264553 NRRVEHOCBVMDBB-JKYUHCHBSA-N 481.219 3.584 5 1 JHBF CN1CCN(c2cnc3cc(C(F)(F)F)cc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c3c2)CC1 71315779 RPPZNCOJLMMRDV-UHFFFAOYSA-N 495.483 3.714 5 1 JHBF Cc1ccc(S(=O)(=O)N=[S@](C)(=O)c2ccc3oc4ccc(C(=O)O)cc4c(=O)c3c2)cc1 141016814 GTJDGRZYBBGNRW-WJOKGBTCSA-N 471.512 3.798 5 1 JHBF CCCc1c(O)ccc2c1O[C@](C[N+](=O)[O-])(c1ncn(Cc3ccccc3)c1[N+](=O)[O-])CC2=O 587468961 FNRYCGDNRUXXAS-HSZRJFAPSA-N 466.450 3.635 5 1 JHBF CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 43022816 RZZFBQBYOJVYAG-GFCCVEGCSA-N 468.464 3.549 5 1 JHBF O=C(Nc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1)Nc1ccc([N+](=O)[O-])cc1 96168007 FEPKHTWKBMSOTF-UHFFFAOYSA-N 456.436 3.738 5 1 JHBF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 100406160 OUZAKSNMFLAHTK-KNKQGSTJSA-N 466.494 3.507 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586948158 FMUQIOVMMNWCDK-UHFFFAOYSA-N 486.531 3.651 5 1 JHBF COc1cc2c(=O)n(CCN3CCCCC3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 28520870 JYBQLDBWCGWHOV-UHFFFAOYSA-N 461.518 3.935 5 1 JHBF Cc1onc(-c2nc3cc(I)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079432 KDFQDLIKWMCRDO-UHFFFAOYSA-N 484.641 3.937 5 1 JHBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587749879 ZWCLBGPUKWLUPJ-ZSEKCTLFSA-N 463.351 3.872 5 1 JHBF COC(=O)c1cccc2nc3c([C@H](O)[C@H](CCC[C@@H](C)[C@@H](C)O)C(=O)OC)cccc3nc12 2356571826 FAMPOIJFAOUTSS-YMPLYOIOSA-N 454.523 3.579 5 1 JHBF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774076 SIYGKLNOYBSMOS-SUMWQHHRSA-N 483.477 3.791 5 1 JHBF O=c1c2ccc(Cl)cc2oc2c(OC[C@@H](O)CN3CCNC[C@@H]3Cc3ccccc3)cccc12 95596303 UQJSOFQNLRYQFF-SFTDATJTSA-N 478.976 3.856 5 1 JHBF C[C@@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 13840025 KFJJSWFIVMIKOX-AWEZNQCLSA-N 479.511 3.606 5 1 JHBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C[C@H](C)[N+](=O)[O-] 587621185 PRAJLNWTIBMQEZ-LBPRGKRZSA-N 462.484 3.656 5 1 JHBF O=C(N[C@H]1CCCC[C@H]1O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773378 ANYQKRAHQWUIEJ-DOTOQJQBSA-N 469.425 3.818 5 1 JHBF O=C(NCCOc1ccccc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4051100 ABGMQKJFCBRABH-LADGPHEKSA-N 475.457 3.611 5 1 JHBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4216367 JKIREANFRDAVBL-NDXORKPFSA-N 464.950 3.999 5 1 JHBF CCc1cc(S(=O)(=O)N2C[C@H](c3ccccc3)NC2=O)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 73169114 FUWZMKBIBOKWKM-JOCHJYFZSA-N 494.529 3.865 5 1 JHBF CCCOc1cc2nc(CS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c2cc1Br 586919878 ISTSTJJCXMPCFB-UHFFFAOYSA-N 454.302 3.996 5 1 JHBF COc1ccc(NC(=S)Nc2ccc(OC[C@@]3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)cc1 653804992 LEEGJSFBERTDSZ-OAQYLSRUSA-N 455.496 3.839 5 1 JHBF COc1c(N2CCc3sccc3C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 28821937 YGDXQKXIPWAKQB-UHFFFAOYSA-N 459.455 3.715 5 1 JHBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccncc3)CC2)c(F)c1 103245394 VBJSMPWREOUKRN-FPYGCLRLSA-N 475.480 3.743 5 1 JHBF Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3F)n2)ccc1[N+](=O)[O-] 1772655016 XXMRYDXZPHOBCD-UHFFFAOYSA-N 469.868 3.736 5 1 JHBF COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1O[C@@H](C)c1cnc([N+](=O)[O-])n1C 1857628542 BQFFSLKBHHIZPJ-ZDUSSCGKSA-N 471.466 3.734 5 1 JHBF COc1ccc(CN(CCN(C)CCNc2ccc([N+](=O)[O-])c3nonc23)c2ccccn2)cc1 13488712 DMLAXLOYQGGDLU-UHFFFAOYSA-N 477.525 3.585 5 1 JHBF COc1cc([N+](=O)[O-])c([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O 653692698 CFWFEKMNOGTTFE-VWNXMTODSA-N 496.472 3.870 5 1 JHBF CN1C(=O)S/C(=C\c2cc(Oc3ccc([N+](=O)[O-])nc3)c(O)cc2Br)C1=O 1857577919 BKVJUPXHBGIJED-ACAGNQJTSA-N 452.242 3.916 5 1 JHBF CCNc1nc(N(C)CCN(C)C(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 82118231 PRNUPBUJTFWUKO-UHFFFAOYSA-N 482.541 3.504 5 1 JHBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cc3c(cc2[N+](=O)[O-])OCCO3)N1 962915744 BJPKXYIIIJKAIC-CVDCTZTESA-N 464.430 3.552 5 1 JHBF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208484 SYOYYDFBKPUIGB-SCWSEQNSSA-N 491.331 3.730 5 1 JHBF CCN(CC)CCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4205683 VIGVYIKBZSJDIP-IFMALSPDSA-N 488.928 3.527 5 1 JHBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(Cn2nc(C)c([N+](=O)[O-])c2C)n1 587862701 FXZQMFTVFACOFG-UHFFFAOYSA-N 489.414 3.690 5 1 JHBF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208025 ITTFXWNYMDQVBY-VFSNJVQDSA-N 489.912 3.592 5 1 JHBF C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)C(=O)O 62592225 QWJLBEPYDDXTGB-HKJQWBNZSA-N 455.470 3.796 5 1 JHBF in-vitro Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 586945066 CSYFVBIGGGCCHN-CYBMUJFWSA-N 495.355 3.666 5 1 JHBF COC(=O)c1cccc2nc3c([C@@H](O)[C@@H](CCCCC(C)(C)O)C(=O)OC)cccc3nc12 2356576023 KQTCMUKPBNRTMJ-VGOFRKELSA-N 454.523 3.724 5 1 JHBF O=C(NC(=S)Nc1cccc(Cl)c1)c1cn(CCO)c2c(cc(Cl)c3ncccc32)c1=O 103286638 APXOZEQVCMXMBM-UHFFFAOYSA-N 487.368 3.976 5 1 JHBF O=S(=O)(NCc1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccc(Br)s1 586943264 XWFZHMGWTISAHY-UHFFFAOYSA-N 474.365 3.962 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c(F)c2[nH]1 587263554 BZJDLWUJZFQKQU-NXSYQRQQSA-N 454.212 3.815 5 1 JHBF O=C1NCCCC[C@H]1NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 769328 HTFYBEGJQBAACO-POAQFYNOSA-N 491.331 3.778 5 1 JHBF COc1ccc(CCN(C)c2ncc(C(=O)N3CCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82149039 LHOFSXOHCSOXFP-UHFFFAOYSA-N 491.548 3.984 5 1 JHBF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)nc2c1 587093093 UYNOICSEKSGGCJ-UHFFFAOYSA-N 462.182 3.836 5 1 JHBF COc1cc2c3c(c1)O[C@H](c1ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o1)[C@@H](C2)C3=O 587420514 XSXREMSOCSARJJ-SGTLLEGYSA-N 460.240 3.692 5 1 JHBF COc1ccc(CNc2ccc(C(=O)NCCN(C)C)c3[nH]c4c([N+](=O)[O-])cccc4c(=O)c23)cc1 1772590355 HPUNITTUDIPIOS-UHFFFAOYSA-N 489.532 3.502 5 1 JHBF COC(=O)c1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)cn1C 587621093 NQJAACQWXSKOSE-UHFFFAOYSA-N 498.517 3.986 5 1 JHBF C[C@H](C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(NC(=O)OC(C)(C)C)cc1 26375846 XCJWEWPKGHAOBZ-CQSZACIVSA-N 479.511 3.606 5 1 JHBF O=[N+]([O-])c1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1[N+](=O)[O-] 586949875 DSZCOCBOYSSSBQ-UHFFFAOYSA-N 497.445 3.618 5 1 JHBF COc1ccc(-c2nnnn2CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 84709811 XLJNFPQRKCZWMA-XMMPIXPASA-N 497.515 3.943 5 1 JHBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@H](O)[C@@H]1O 253740010 SWCLUMXYGOQPKF-MNVXTAIRSA-N 469.497 3.684 5 1 JHBF O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661133 NNEJJJOVEHTZNF-UHFFFAOYSA-N 459.393 3.637 5 1 JHBF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@](CCC2OCCCO2)(c2ccc([N+](=O)[O-])cc2)N1 962622160 ADPLQLDRTMVGBP-UGKGYDQZSA-N 496.438 3.879 5 1 JHBF OC[C@@H]1O[C@H](n2c3ccc(Cl)cc3c3ccc4c5ccc(Cl)cc5[nH]c4c32)[C@H](O)[C@@H](O)[C@@H]1O 2356787307 UQSPOMFDKPXRQR-RABNCREUSA-N 487.339 3.708 5 1 JHBF C[C@@H](c1ncncc1F)[C@@](Cn1cncn1)(OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F 96938736 CWAIDHHFMJOAHG-LFVRLGFBSA-N 498.421 3.950 5 1 JHBF O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 104107007 IDMNVJATNRYARH-IQJOONFLSA-N 474.105 3.814 5 1 JHBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 773930 AXPJJNYUWROWHX-SJLPKXTDSA-N 481.461 3.687 5 1 JHBF CCN1CC2=C(NC(=S)N[C@@H]2c2cccc([N+](=O)[O-])c2)/C(=C/c2cccc([N+](=O)[O-])c2)C1 96282927 FPBKOUVFIIAERM-RIMDVYMRSA-N 451.508 3.695 5 1 JHBF O=C1C([c-]2c(=O)[nH]c3c(Br)cc([N+](=O)[O-])cc32)=Nc2ccc(Br)cc21 169722498 QUUVOOSOMONEBU-UHFFFAOYSA-N 464.049 3.997 5 1 JHBF NC(=O)O[C@H](CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1 95574346 ADYIUOZOSPXAGE-LJQANCHMSA-N 452.433 3.962 5 1 JHBF CCOC(=O)c1sc2nc(CCSc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c(=O)c2c1C 66260216 LZQUPMAZSWTXEX-UHFFFAOYSA-N 459.509 3.589 5 1 JHBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O 587748160 VECGXAZXBZTHJM-RAALSFIWSA-N 483.290 3.981 5 1 JHBF O=C(Nc1cccc(-c2ccc(OC(F)(F)F)cc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 73197936 UYFSCLZTHLFWIG-HNNXBMFYSA-N 463.372 3.940 5 1 JHBF CCCCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82086056 VTLGSQMROVXVIR-LJQANCHMSA-N 482.562 3.950 5 1 JHBF O=C(CCCCCn1cc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21)NO 139315674 YPISVXLJFVZZRI-UHFFFAOYSA-N 450.520 3.929 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCOCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723587 MEHFVNAGHWCXQS-JTHBVZDNSA-N 466.490 3.976 5 1 JHBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1 586944571 NHXVSGSUFLBCBE-UHFFFAOYSA-N 450.476 3.819 5 1 JHBF COC(=O)[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587748742 VZZGZTKGMHWBFJ-PRWKNARSSA-N 465.275 3.672 5 1 JHBF Cc1ccc(Cn2c(Nc3ccc(OC(C)C)cc3)nc(=O)n(C(C)C)c2=O)cc1[N+](=O)[O-] 1772629627 DOEKZSQEACUAEJ-UHFFFAOYSA-N 453.499 3.782 5 1 JHBF COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C(F)(F)F)C4)c3c2)cc1[N+](=O)[O-] 1857586078 MHTJATLSIWJSPC-AWEZNQCLSA-N 476.415 3.574 5 1 JHBF Cc1ccn2c(=O)c3cc(C(=O)N[C@@H](C)c4ccccc4)c(=N)n(Cc4ccccc4)c3nc2c1 1857763821 SJJFDVSDPSWQKG-IBGZPJMESA-N 463.541 3.976 5 1 JHBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1 773938 UANUUZCBMZXMEH-IEBWSBKVSA-N 497.504 3.976 5 1 JHBF COC(=O)C1=C(C(=O)OC)N(c2ccncc2)C(c2ccco2)=C[C@@H]1c1ccccc1[N+](=O)[O-] 5581849 OPHUQPBNNIDRHB-QGZVFWFLSA-N 461.430 3.828 5 1 JHBF CS(=O)(=O)c1ccc(-c2nc(C(=O)NC3C4CC5CC(C4)CC3C5)cs2)cc1[N+](=O)[O-] 64490906 MAEJGERGFGCNSV-UHFFFAOYSA-N 461.565 3.676 5 1 JHBF Cc1onc(-c2nc3c(I)cccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080212 SIFFWYAOIGGRAA-UHFFFAOYSA-N 484.641 3.937 5 1 JHBF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@]2([N+](=O)[O-])CN3CCC[C@@H]3C[C@H]2C1(C)C 66252364 LUESCPPTDJZZQN-VBPSCBQFSA-N 467.566 3.574 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)NCc3ccco3)c2c1 587621325 TZSRIPQFEKFNFL-UHFFFAOYSA-N 484.490 3.717 5 1 JHBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)C(=O)O 95635954 QWJLBEPYDDXTGB-MXEUAGKVSA-N 455.470 3.796 5 1 JHBF in-vitro C[C@@H](Cn1cc([N+](=O)[O-])cn1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587273098 DKWVKDDKQMUVLJ-LBPRGKRZSA-N 460.903 3.926 5 1 JHBF Cc1nn([C@H](C)C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1[N+](=O)[O-] 587655826 BPLVREGENGTLLT-CYBMUJFWSA-N 453.405 3.965 5 1 JHBF COC(=O)C(=O)C[C@@]1(c2cccc([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340624 WFGBZSXWYWZOIH-DHLKQENFSA-N 479.416 3.826 5 1 JHBF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)CC(=O)c2cc(C)cc(N)c2O1 587372775 AMKRGJJRLAWEAH-QHCPKHFHSA-N 490.896 3.742 5 1 JHBF COc1ccc2c(c1)C(=O)[C@@](Nc1ccc(C=O)cc1)(OC)[C@@](OC)(c1ccc([N+](=O)[O-])cc1)O2 1638884 JODSMLPBXCWQCF-JWQCQUIFSA-N 478.457 3.945 5 1 JHBF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4205675 VIGVYIKBZSJDIP-UNMCSNQZSA-N 488.928 3.527 5 1 JHBF O=C(Nc1ccccc1Cl)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 13553642 FZFOXLCSJZQNMJ-UHFFFAOYSA-N 484.812 3.530 5 1 JHBF O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)O)c1cc2cc([N+](=O)[O-])ccc2[nH]1 45287815 OHEROEWEYKALPB-JOCHJYFZSA-N 472.457 3.754 5 1 JHBF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Br)c([N+](=O)[O-])c2)c(OC)c1 84597134 JZYQHKCVXWREOM-VOTSOKGWSA-N 472.313 3.969 5 1 JHBF COc1ccc2c3c1C(=O)CC(C)(C)N3C(=O)[C@@]21C[C@@]2([N+](=O)[O-])CN3CCC[C@@H]3C[C@H]2C1(C)C 66251124 LUESCPPTDJZZQN-DCWDXPITSA-N 467.566 3.574 5 1 JHBF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC 82085200 ULFFPKKKZZZMMT-IBGZPJMESA-N 496.545 3.657 5 1 JHBF N[C@@H](CC[P@](=O)(O)[C@@H](NCc1cccc2ccccc12)c1cccc([N+](=O)[O-])c1)C(=O)O 1772654976 RQIGKOYANZNNEG-LEWJYISDSA-N 457.423 3.609 5 1 JHBF CC(C)[C@H](NC(=O)Cn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(C)C3=O)C(=O)O 40874468 RCVISUWOHQNNAU-QHCPKHFHSA-N 496.523 3.880 5 1 JHBF O=C(O)c1ccc(NC(=O)c2cc([N+](=O)[O-])cn2Cc2csc(N3CCCCC3)n2)cc1 1857566781 OXHMCOCGJOFZRS-UHFFFAOYSA-N 455.496 3.842 5 1 JHBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1 82136045 HWUOCYNSWLGCRP-UHFFFAOYSA-N 461.522 3.939 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587263755 OGVWCLKPIXGNIK-AWEZNQCLSA-N 490.538 3.853 5 1 JHBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1coc2c([N+](=O)[O-])cc(F)cc2c1=O 963155193 YBHGMYGDIONOIB-LSDHHAIUSA-N 491.453 3.633 5 1 JHBF Cc1cc(S(=O)(=O)N2C(=O)N[C@@H](c3ccccc3)[C@H]2C)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 73138329 BBMMILJSDNWUDD-OPAMFIHVSA-N 494.529 3.999 5 1 JHBF CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1cccc([N+](=O)[O-])c1 27741582 KBCUYBORQXGCCG-LOSJGSFVSA-N 459.546 3.993 5 1 JHBF COCCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 82150363 USVUHNVJAYNACC-UHFFFAOYSA-N 455.902 3.736 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cccc(OC(F)(F)F)c3[nH]2)cc1[N+](=O)[O-] 586941050 NGJANWSIRGHIOL-UHFFFAOYSA-N 462.431 3.570 5 1 JHBF CC1=C(C(=O)Nc2cc(C)on2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(C)on2)=C(C)N1 34637666 NXMAMIQVHLSWNK-UHFFFAOYSA-N 478.465 3.700 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(C(=O)O)cc2[nH]1 586948731 LPPUDVDFXZOABI-UHFFFAOYSA-N 452.448 3.946 5 1 JHBF Cc1cc(Br)c2[nH]c([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)nc2c1 587265540 VVISSWSJDKKNSZ-RFAUZJTJSA-N 450.249 3.984 5 1 JHBF O=C(O)CC[C@@]1(c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963169123 HAXPGXNNAUUELS-LPHOPBHVSA-N 472.803 3.974 5 1 JHBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc([N+](=O)[O-])cc1 82150165 CSMRMKXFWRYQRB-UHFFFAOYSA-N 461.522 3.939 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(NC2CCCC2)nc1-c1ccc([N+](=O)[O-])cc1 82216916 YDJODLMMKXOKOF-UHFFFAOYSA-N 471.558 3.922 5 1 JHBF Cc1cc2c(cc1O)[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)N[C@H](C(=O)O)C2 963488823 FWBFMMGNNIZBOL-AVRDEDQJSA-N 465.418 3.998 5 1 JHBF Cc1cc2c(cc1O)[C@@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1)N[C@H](C(=O)O)C2 963488827 FWBFMMGNNIZBOL-PGRDOPGGSA-N 465.418 3.998 5 1 JHBF COC(=O)[C@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@H](C)Cc2ccc(F)c(Br)c21 587744851 GFMZEOWLMOYJNP-BIBXISHDSA-N 465.275 3.672 5 1 JHBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 4214116 WIMNBQRPFKFASN-RWBNYIAVSA-N 461.515 3.757 5 1 JHBF CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(C(=O)CNc2ccc([N+](=O)[O-])cc2C)c2ccccc12 73223951 HMUQJSASIKNYMQ-QHCPKHFHSA-N 491.504 3.801 5 1 JHBF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cccc12 586942590 XYTSLSJZXLFHBH-UHFFFAOYSA-N 459.915 3.822 5 1 JHBF COC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587746058 IVSCFKAECJPWIX-APBUJDDRSA-N 453.264 3.672 5 1 JHBF O=C(c1ccccc1)n1nc(-c2ccccc2)c2c1CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2 96932279 ZALMZXTUPWGONX-UHFFFAOYSA-N 488.525 3.894 5 1 JHBF Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1 587276326 MJJHWWSCUVGRRL-UHFFFAOYSA-N 471.267 3.775 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587667663 OUFKSRGLBKKJSQ-MRXNPFEDSA-N 490.520 3.697 5 1 JHBF CNC(=O)c1cc(Oc2ccc([C@@H]3CC(c4ccc([N+](=O)[O-])cc4)=NN3C(N)=S)cc2)ccn1 1857759801 DWPPYBQDPYGABF-NRFANRHFSA-N 476.518 3.536 5 1 JHBF COc1cc(C(=O)N2CCc3c([nH]c4c([N+](=O)[O-])c(OC)ccc34)[C@@H]2C)cc(OC)c1OC 5885861 ASBZUCQMVJQGRJ-LBPRGKRZSA-N 455.467 3.870 5 1 JHBF CCN(C)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc([N+](=O)[O-])cc1 82150283 UNTJSQABRGAZGP-UHFFFAOYSA-N 479.537 3.840 5 1 JHBF Cc1cc(Br)cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c12 587263796 FAPJDGGNMSGRQE-ABKXIKBNSA-N 450.249 3.984 5 1 JHBF CN(C)C1=N[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2Cl)NC(=N)N1 1857614975 CKLFEQYNIBKSAT-GOSISDBHSA-N 473.324 3.798 5 1 JHBF CCOC(=O)[C@H]1N[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc2c(c1)CCC(C)(C)O2 103209839 JSUCPGZEESFMNH-MLNNCEHLSA-N 469.494 3.704 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(Br)c(F)c2[nH]1 587263556 BZJDLWUJZFQKQU-WJWGPLDTSA-N 454.212 3.815 5 1 JHBF Cc1cc(Br)cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c12 587263798 FAPJDGGNMSGRQE-JDNHERCYSA-N 450.249 3.984 5 1 JHBF C[C@]1(CN2CCc3nc(-c4ccc(OC(F)(F)F)cc4)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1 1857597682 YKGPGRXFEQCTDT-NRFANRHFSA-N 475.427 3.961 5 1 JHBF Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-] 3281747 CKYATKIGHOOUQR-UHFFFAOYSA-N 482.305 3.977 5 3 JHBF aggregator CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCCOC 4153378 LKOCVABGPCYOAB-TZIWHRDSSA-N 461.902 3.891 5 1 JHBF C[C@H]1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1CCCCN1C(=O)CC(C)(C)CC1=O 73196999 RMKIOMJOLOSCQA-SFHVURJKSA-N 467.570 3.609 5 1 JHBF CCNc1nc(NCCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 82118575 XFOJRXFIWBURPP-UHFFFAOYSA-N 482.541 3.918 5 1 JHBF CCOC(=O)CCC[C@@]1(c2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963238070 VHSGKODCQHCXCN-RDGATRHJSA-N 463.490 3.719 5 1 JHBF O=C(NCc1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 103765599 LAEJUFUJAZTSIG-JYFHCDHNSA-N 456.502 3.516 5 3 JHBF aggregator COc1cccc(OC)c1CNc1ncc(C(=O)N2CCCC2)c(-c2cccc([N+](=O)[O-])c2)n1 82135381 HBFBSOQFZCYSIU-UHFFFAOYSA-N 463.494 3.917 5 1 JHBF COC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587746063 IVSCFKAECJPWIX-OVWNDWIMSA-N 453.264 3.672 5 1 JHBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587746832 LKFICCZIVOHBOR-ASSNKEHSSA-N 463.351 3.872 5 1 JHBF Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1F 2475684 WNUWSENCNREXKR-FGZHOGPDSA-N 489.415 3.524 5 1 JHBF CN(C)CCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)ccc1I 45230160 VPHXQYKZEWHKOD-UHFFFAOYSA-N 470.267 3.784 5 1 JHBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(N2CCOCC2)nc1-c1cccc([N+](=O)[O-])c1 82135992 PHCTYWAGYGTLSC-UHFFFAOYSA-N 487.438 3.837 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1O[C@@H](C)C(=O)O 587576233 NONKRNBQPISUKM-IBSPBBIRSA-N 481.413 3.864 5 1 JHBF COc1cccc2cc3c(nc12)[C@@](C)([C@@H](C)n1cnc(Sc2ncccc2[N+](=O)[O-])n1)NCC3 963070252 SOPYHEUWHZCAKA-QKFKETGDSA-N 477.550 3.911 5 1 JHBF COc1ccccc1N1CCN(CCCCn2cnc3c(cnc4ccc(C)cc43)c2=O)CC1 72111440 YMZFCTSJXDPZGW-UHFFFAOYSA-N 457.578 3.864 5 1 JHBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587261317 AXESVASYAJZRTG-OAHLLOKOSA-N 454.483 3.655 5 1 JHBF N=C(NN[C@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1cccc([N+](=O)[O-])c1)c1ccccn1 653858698 ROCZYGFQBYLVDE-JOCHJYFZSA-N 455.478 3.609 5 1 JHBF CCC[C@H]1[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC[C@@]23CCCN2C(=O)CCC[C@@H]13 206041867 GNWGZNOPBUSPFP-BZDHPDOMSA-N 494.570 3.521 5 3 JHBF CCN(CC)CCn1nc2c3cc(OC)ccc3sc3c(CNS(C)(=O)=O)ccc1c32 838521 ZZVNIWZLYQCZEA-UHFFFAOYSA-N 460.625 3.804 5 1 JHBF Cc1cc2c(cc1C)[n+](=O)c1cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C)cc1n2O 27211669 INKWFVFMKATOIG-UHFFFAOYSA-N 488.524 3.742 5 1 JHBF O[C@H]1[C@H](O)CO[C@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)[C@@H]1O 254169994 ZBCFRWVVLBKZQZ-MSYGRNIXSA-N 467.319 3.803 5 1 JHBF CN(C)/C=C(\n1cc([N+](=O)[O-])cn1)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343616 UKNWPNPKCGBMJW-GQNNBKIPSA-N 452.442 3.814 5 1 JHBF CCOC(=O)c1sc(N2C(=O)C(=O)[C@H](C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C 2677548 BFKXSXMCHJRQBQ-IRXDYDNUSA-N 497.485 3.594 5 1 JHBF CN[C@H]1C[C@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 100305230 POTTVLREWUNNRO-BPUCWQSKSA-N 480.524 3.994 5 1 JHBF in-vitro COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H]1c1cccc([N+](=O)[O-])c1 169723549 WIJGVVQORGOGSY-UNMCSNQZSA-N 466.446 3.688 5 1 JHBF CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587389277 KDTINYJZCPVESI-QFIPXVFZSA-N 453.495 3.971 5 1 JHBF COc1cc2c(cc1OC)[C@H](c1cn3cccc([N+](=O)[O-])c3n1)N(C(=O)c1ccccc1N)CC2 963135951 GIYKCKYUTDVUEZ-HSZRJFAPSA-N 473.489 3.630 5 1 JHBF O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)cc1 28572697 DBZDJFZSRGZROL-UHFFFAOYSA-N 458.228 3.902 5 1 JHBF CN(C)CCCCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081083 YNSYWUWYILGMAN-HXUWFJFHSA-N 496.589 3.944 5 1 JHBF COc1ccc(Cl)c2c1CCN[C@]2(COc1ccccc1C(N)=O)c1cccc([N+](=O)[O-])c1 963269005 CYNJQYRMCCZFBD-XMMPIXPASA-N 467.909 3.824 5 1 JHBF COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccc([N+](=O)[O-])cc1 101308919 KEMVZBGXSZOVDL-KENNDZPLSA-N 460.530 3.991 5 1 JHBF CNC(=O)[C@H]1C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587236149 TUFJYYAMEQQUOL-SJORKVTESA-N 469.453 3.694 5 1 JHBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)CN(C)[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298106 AXGSZSMUDFDNJS-TXQOIQMMSA-N 499.523 3.914 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Cl)c2[nH]1 587265740 WWDLBYKITCTEQB-UPONEAKYSA-N 471.655 3.724 5 1 JHBF O=[N+]([O-])c1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)nn1CC(F)(F)F 587092545 RGAQSLQQSYULAF-UHFFFAOYSA-N 470.003 3.817 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC[C@@H](C)[N+](=O)[O-])c(C)c2c1 587621268 RNUVQLMQBCHDNU-GFCCVEGCSA-N 462.484 3.792 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2ccccc2[N+](=O)[O-])N[C@H](C)Cc2ccc(F)c(Br)c21 587744853 GFMZEOWLMOYJNP-GIPWTMENSA-N 465.275 3.672 5 1 JHBF CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)C(N)=O 28478033 TWGOCDJPMDJDSO-DNOBIOAJSA-N 468.513 3.586 5 1 JHBF in-vivo O=C(NCCCC[C@H](CO)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)OCc1ccccc1 82085031 JXAJCMDCTYXTOY-GOSISDBHSA-N 498.561 3.906 5 1 JHBF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 104106996 IDMNVJATNRYARH-KKZNHRDASA-N 474.105 3.814 5 1 JHBF Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3cc(F)ccc3Cl)n2)ccc1[N+](=O)[O-] 1772583704 DTDUHLYHFCAQGO-UHFFFAOYSA-N 469.868 3.736 5 1 JHBF O=C(NCCc1ccccc1F)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4053323 HSGDGMQDMANKRI-VWNXMTODSA-N 477.448 3.913 5 1 JHBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCN1CCOCC1 4213496 KXAFVCJOQYETGG-NHCUHLMSSA-N 466.966 3.711 5 1 JHBF CC[C@@H](CO)NCCCOc1ccc2cc3ccc(OCCCN[C@H](CC)CO)cc3nc2c1 29414406 QPCWWTFHWVRNEP-ZRZAMGCNSA-N 469.626 3.647 5 1 JHBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc([N+](=O)[O-])cnc3[nH]2)C[C@@H](C)O1 586969734 NVYBJZBDLUREEG-BETUJISGSA-N 451.512 3.715 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587667662 OUFKSRGLBKKJSQ-INIZCTEOSA-N 490.520 3.697 5 1 JHBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc2cc([N+](=O)[O-])ccc2n1 963151156 RPZSXQKZWKGMBP-DLBZAZTESA-N 456.480 3.935 5 1 JHBF CCOC(=O)CSc1nc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2s1 169326367 TTXHJCWMLDWSGO-UHFFFAOYSA-N 453.523 3.661 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1[N+](=O)[O-] 586941038 NCEKWAQEBSNHEV-UHFFFAOYSA-N 482.543 3.903 5 1 JHBF Cc1ccc(-c2cc(CN(Cc3cccc([N+](=O)[O-])c3)[C@@H](CCCCN)C(N)=O)no2)cc1 29558574 YWILPMLYUCJMHH-QFIPXVFZSA-N 451.527 3.543 5 1 JHBF CC(C)CN(CC(C)C)C(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc([N+](=O)[O-])cc1 82150348 RBTVUUNILDIXKV-LJQANCHMSA-N 482.585 3.508 5 1 JHBF COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82084711 RVVFCEPMLAWVJF-KRWDZBQOSA-N 457.533 3.923 5 1 JHBF CC(C)[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCc1ccccn1 82082714 WZBNEUPBSWHQHZ-IBGZPJMESA-N 454.508 3.654 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1[N+](=O)[O-] 586941431 STRRESIKWWSNSA-UHFFFAOYSA-N 493.311 3.712 5 1 JHBF O=[N+]([O-])c1cc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cc1[N+](=O)[O-] 587171575 SJLMGVUXKJSWOK-IBGZPJMESA-N 471.426 3.586 5 1 JHBF O=C(NCCCC[C@H](CO)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)OCc1ccccc1 82085011 AQAVLLUTNAGJMC-LJQANCHMSA-N 498.561 3.906 5 1 JHBF O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c([N+](=O)[O-])c1 95920743 OPTOKWNMZJTIEO-UHFFFAOYSA-N 495.499 3.839 5 1 JHBF in-vitro O=C1C[C@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])Oc2c1ccc1c2CCCC1 587512237 WGGDOOIHVNPYEI-DEOSSOPVSA-N 462.462 3.856 5 1 JHBF COc1cccc(CNC(=O)[C@@H](NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)C(C)C)c1OC 82082148 CSVMNGAYDVGOIS-FQEVSTJZSA-N 498.561 3.806 5 1 JHBF O=C1COc2cc(Br)ccc2N1CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 586999936 LEBLRLLQVIRCKB-UHFFFAOYSA-N 496.115 3.964 5 1 JHBF COc1ccc(-c2nnc(-c3ccc4nc(C[C@@H]5C(=O)C[C@H](C)[C@H]5C[N+](=O)[O-])[nH]c4c3)o2)cc1 587266225 ZFCPGFGWLKMUNM-DOPJRALCSA-N 461.478 3.949 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4=O 2356787244 BIHVFUZKNRAESN-UGZRAAABSA-N 496.523 3.700 5 1 JHBF CCN(CC)CCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4205681 VIGVYIKBZSJDIP-RBBKRZOGSA-N 488.928 3.527 5 1 JHBF COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)c4ccc(F)c([N+](=O)[O-])c4)C=C[C@@]31CCN(C)C2 27656675 QXHOGWWOIOOVFS-YFBXQHAESA-N 454.454 3.762 5 1 JHBF O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])CC1 40395540 PDMGMCAOZWRIRU-UHFFFAOYSA-N 490.340 3.758 5 1 JHBF CCOC(=O)C1=C(Cn2ccnc2)N=C(C)[C@@H](C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1 169726961 YSQXGZLIESXTRS-UXHICEINSA-N 468.510 3.825 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587748744 VZZGZTKGMHWBFJ-YBTHPKLGSA-N 465.275 3.672 5 1 JHBF CCCCNC(=O)Oc1ccc2c(=O)c3sc4c(=O)c5ccccc5c(=O)c4c3c(=O)c2c1 1857574501 OLJQKFKCUGKGIW-UHFFFAOYSA-N 459.479 3.566 5 1 JHBF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccc([N+](=O)[O-])cc1 40873392 VMYOQVIJHSJOQR-RBUKOAKNSA-N 450.520 3.546 5 1 JHBF NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1 15936262 LWPWXALZQIMXPL-QGZVFWFLSA-N 461.316 3.668 5 3 JHBF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)Nc1ccc([N+](=O)[O-])cc1 169686020 OUZAKSNMFLAHTK-XQBPLPMBSA-N 466.494 3.507 5 1 JHBF CCN(C)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 82150280 YRZPGVGDTUFCCB-UHFFFAOYSA-N 451.483 3.773 5 1 JHBF CCOC(=O)c1ccc2c(c1)sc1c(=O)[nH]c3ccc(C(=O)NCCCN(C)C)cc3c12 84689227 VMDIKQIYCUEXDH-UHFFFAOYSA-N 451.548 3.754 5 1 JHBF C[C@]1(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172680 COGUVJGVCAWYFG-NQIIRXRSSA-N 499.873 3.966 5 1 JHBF CCOC(=O)C1=C(C)NC(COC(=O)c2ccccc2)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 49793210 CICFRPICMBIUIQ-JOCHJYFZSA-N 494.500 3.793 5 1 JHBF O=[N+]([O-])c1cccnc1NCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587268544 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COC(=O)c1cccc2nc3c([C@H](O)[C@H](CCC[C@H](C)[C@@H](C)O)C(=O)OC)cccc3nc12 2356571824 FAMPOIJFAOUTSS-JVXPPLNDSA-N 454.523 3.579 5 1 JHBF COc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1 13732717 WBOYNTIPZOVUHX-AREMUKBSSA-O 486.596 3.733 5 1 JHBF O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1c1ccc([N+](=O)[O-])cc1 28885281 PFSFJMUEPQBTPQ-QFQXNSOFSA-N 496.479 3.694 5 1 JHBF CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 43069931 KQVHOGMUVXIHNQ-GFCCVEGCSA-N 469.448 3.814 5 1 JHBF CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(C(=O)CNc2cccc([N+](=O)[O-])c2)c2ccccc12 73220113 FCDHSTSTHQTIOO-JOCHJYFZSA-N 493.545 3.658 5 1 JHBF COc1ccc(-c2csc(N3CCC[C@@H]3C(=O)NCCOc3ccccc3)n2)cc1[N+](=O)[O-] 82195703 FXGNKKVQWLPMDL-LJQANCHMSA-N 468.535 3.891 5 1 JHBF COC(=O)c1cc(Br)c2nc(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)[nH]c2c1 587079160 HSIDIQLWLWNOBY-UHFFFAOYSA-N 495.677 3.882 5 1 JHBF O=C(O)c1cc2[nH]c(C[C@H]3COCCO3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 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JHBF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3[N+](=O)[O-])c(N3C(=O)c4ccccc4C3=O)c2c1 587650229 HNBRISVFSWKEBE-UHFFFAOYSA-N 461.455 3.947 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@H](C)Cn1nc(C)c([N+](=O)[O-])c1C 587868175 HOBOSCMSFUYHHJ-SNVBAGLBSA-N 452.393 3.671 5 1 JHBF Cc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)[nH]c1=O 72142781 QPPFSTLUIALKJR-UHFFFAOYSA-N 450.520 3.914 5 1 JHBF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)ccc2s1 587033748 LNYUAXVJGZICFM-UHFFFAOYSA-N 499.461 3.926 5 1 JHBF O=C(C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)n1nc2cc1Oc1ccc(F)cc1-2 587875178 HIPRCMUVUUCPHW-UHFFFAOYSA-N 472.454 3.444 5 1 JHBF COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1 13732714 WBOYNTIPZOVUHX-SANMLTNESA-O 486.596 3.733 5 1 JHBF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82083208 ZILXMBRTQJEKQB-KRWDZBQOSA-N 475.615 3.855 5 1 JHBF COc1cccc2c(O)c3c(NCc4cccnc4)ccc(C(=O)NCCCN(C)C)c3nc12 299856398 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CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C[C@@H](C)[N+](=O)[O-] 587621184 PRAJLNWTIBMQEZ-GFCCVEGCSA-N 462.484 3.656 5 1 JHBF COc1ccccc1N1CCN(C(=O)c2cccn3c(=O)c4cc5ccccc5cc4nc23)CC1 34858436 VXNUNXRKKKFHFE-UHFFFAOYSA-N 464.525 3.972 5 1 JHBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)N1 587749877 ZWCLBGPUKWLUPJ-YEJXKQKISA-N 463.351 3.872 5 1 JHBF C[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NC1CCN(Cc2ccccc2)CC1 82083457 WZVMUQWRFFXSPN-KRWDZBQOSA-N 493.589 3.617 5 1 JHBF O=c1c2ccc(Cl)cc2oc2c(OC[C@@H](O)CN3CCNC[C@H]3Cc3ccccc3)cccc12 95596302 UQJSOFQNLRYQFF-RTWAWAEBSA-N 478.976 3.856 5 1 JHBF COc1c(C(=O)NCc2ccc(F)cc2)ccc2c1C(=O)N(C)[C@H](Cc1ccc([N+](=O)[O-])cc1)N2 84709399 RNJCTACLDICQSS-OAQYLSRUSA-N 478.480 3.739 5 1 JHBF COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1OC/C=C(/C)C[C@@H]1C=C(C)C(=O)O1 238741013 HSPNZFOXOGXJPQ-YRBHFNIASA-N 468.458 3.962 5 1 JHBF O=[N+]([O-])c1cncc2nc(-c3ccc(I)c(I)c3)[nH]c12 587178754 KLIZSFBQSYBIBF-UHFFFAOYSA-N 492.014 3.742 5 1 JHBF COc1cc(OCc2nc3c(Br)cnc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262903 HRNNOEFYDJMDNH-UHFFFAOYSA-N 458.066 3.979 5 1 JHBF O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(S)n1-c1ccc([N+](=O)[O-])cc1 1857600237 JPUZLBHYEBMEFX-UHFFFAOYSA-N 483.513 3.798 5 1 JHBF CC(=O)N[C@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857766473 PTQKRNULLCXNRU-LCWSOADTSA-N 480.524 3.617 5 1 JHBF O=C(N[C@@H]1CCCCNC1=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081412 HTFYBEGJQBAACO-IMFGXOCKSA-N 491.331 3.778 5 1 JHBF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 586965236 UOHHHOMRFGETLZ-UHFFFAOYSA-N 477.348 3.691 5 1 JHBF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587259889 OHVHMPIYPACFTJ-AWEZNQCLSA-N 462.304 3.940 5 1 JHBF NC(=O)c1cc(N2CCC(c3nc4cc(Br)c(F)c(F)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262732 FHTHYFBILHUROJ-UHFFFAOYSA-N 480.269 3.995 5 1 JHBF Cc1c(Br)ccc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c12 587263535 BSTMUUGBUJDIEG-ABKXIKBNSA-N 450.249 3.984 5 1 JHBF Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21 13559664 DMLYJUNKHVPUCR-UHFFFAOYSA-N 452.465 3.673 5 1 JHBF Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1C(=O)NCCOc1ccccc1[N+](=O)[O-] 40763107 ITUIKSCIIWOHND-UHFFFAOYSA-N 459.842 3.648 5 1 JHBF COc1ccc(CCc2cnc3c(N)nc4cc(C(=O)P(=O)(O)O)ccc4c3c2)c(C)c1 116440416 PZYDOTXOIYNCTL-UHFFFAOYSA-N 451.419 3.785 5 1 JHBF C[C@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@@H]1c1cccc(Br)c1 169341550 QBVZCTSBGXCJKI-RGXPITOMSA-N 488.382 3.902 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)C(F)(F)F)c2c1 587617291 CUGBECPTMGJMEL-UHFFFAOYSA-N 457.386 3.939 5 1 JHBF COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1 28817541 MHZSYGKSGLLVIH-GOSISDBHSA-N 457.490 3.933 5 1 JHBF CC(N)=[N+]1CCC(Oc2ccc(NCc3ccc4ccc(C(=N)N)cc4c3)cc2[N+](=O)[O-])CC1 169717360 XHHBEHJUWLOOPY-UHFFFAOYSA-O 461.546 3.575 5 1 JHBF 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COc1ccccc1N1CCN(C[C@H](O)COc2cccc3c(=O)c4ccccc4oc23)CC1 95594525 AJCWIIIWBDEVGZ-IBGZPJMESA-N 460.530 3.517 5 1 JHBF COc1ccc(CN2Cc3ccc(CNC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)cc3C2)cc1 1857767875 SMKMVHZWERCLIS-UHFFFAOYSA-N 462.462 3.957 5 1 JHBF CC1=C[C@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 2356810359 XSJDIULODSAWCU-ZDXQCDESSA-N 483.613 3.652 5 1 JHBF Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1 40394707 YPSKNKPKMVHMEX-UHFFFAOYSA-N 486.377 3.927 5 1 JHBF CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)cc1 653798231 JNBDLDLZBBRMKI-QHCPKHFHSA-N 475.505 3.963 5 1 JHBF C[C@H](C(=O)O)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1 27553518 KFJJSWFIVMIKOX-CQSZACIVSA-N 479.511 3.606 5 1 JHBF O=C1C[C@@H]2OCC=C3C[N+]4(Cc5cccc([N+](=O)[O-])c5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 39037359 DRSDJKDCKVMDBD-IRXQSMARSA-N 470.549 3.716 5 1 JHBF CN(C)C(C)(C)COC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080973 PFSUNBBOVZQTHH-FQEVSTJZSA-N 496.589 3.943 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586948120 DWQGPVYDJODCKS-UHFFFAOYSA-N 464.463 3.829 5 1 JHBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC 4051130 WEODQTMZMFCQHI-ZCYQVOJMSA-N 491.500 3.899 5 1 JHBF O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 73196916 SBWCFZBZFMPDAH-VWLOTQADSA-N 489.572 3.972 5 1 JHBF CN(C)S(=O)(=O)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1 14970333 XOVWIHXYIVWKEJ-UHFFFAOYSA-N 481.549 3.736 5 1 JHBF CN(C)CCNC(=O)c1cccc2c1nc(-c1ccc(NS(C)(=O)=O)cc1)c1ccccc12 27873056 SPPYTQZERLMWMH-UHFFFAOYSA-N 462.575 3.718 5 1 JHBF CCN(CC)S(=O)(=O)c1ccc2nc([C@H](C)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2c1 587264476 GAHFPLLGFXMICM-LBPRGKRZSA-N 462.488 3.583 5 1 JHBF CC(=O)Nc1ccc(N=c2[nH]c3ccc([N+](=O)[O-])cc3[nH]c2=Nc2ccc(NC(C)=O)cc2)cc1 474609105 OFNMLZAKKTXZGM-UHFFFAOYSA-N 471.477 3.786 5 1 JHBF COC(=O)COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587747734 PWJGGLKWZFWXTI-APBUJDDRSA-N 453.264 3.672 5 1 JHBF C[N+](C)(C)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 26670366 MBIOPAAJMCBYKF-FQYQUSJJSA-O 472.609 3.769 5 1 JHBF O=[N+]([O-])c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1 64548643 LREVIJYCPJFWRX-UHFFFAOYSA-N 456.368 3.690 5 1 JHBF C[C@H]1CC[C@@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@H](O)CN2[C@@H]1c1cccc(Br)c1 66123492 QBVZCTSBGXCJKI-RWXMBLCBSA-N 488.382 3.902 5 1 JHBF Cc1nnn(-c2ccc(Cl)cc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 84652678 XOVXKSGQCUAJHX-UHFFFAOYSA-N 461.309 3.753 5 1 JHBF CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)c1 95565924 PIIALPQJIBSJRM-HXUWFJFHSA-O 452.616 3.653 5 1 JHBF COc1cc(/C=C2\CCCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC 1857576182 UESKZKBQOOBELD-AXXDXGDFSA-N 452.463 3.866 5 1 JHBF O=C(NCc1ccccc1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 103765607 LAEJUFUJAZTSIG-OZXSUGGESA-N 456.502 3.516 5 3 JHBF aggregator O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c([N+](=O)[O-])c1 1617620 HUXRBUKWTWHLEZ-UHFFFAOYSA-N 458.774 3.701 5 1 JHBF CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccc([N+](=O)[O-])cc1 40873388 VMYOQVIJHSJOQR-OALUTQOASA-N 450.520 3.546 5 1 JHBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1 586949443 UNYNJRWTHAJLDJ-UHFFFAOYSA-N 499.505 3.750 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc(Cc4c([N+](=O)[O-])cnn4C(C)C)[nH]c3c2)cc1 587268477 ZQDBCIQAYUDQJY-UHFFFAOYSA-N 470.511 3.649 5 1 JHBF O=C(Nc1nc2cc(CN3CCOCC3)ccc2n1[C@H]1CC[C@H](O)CC1)c1cccc([N+](=O)[O-])c1 653749372 UQDHSSDRXVHHSY-XUTJKUGGSA-N 479.537 3.505 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ccc(-c3ccc(C(F)(F)F)cc3)cn1)C2 72122838 XOOCAODFGCHKAV-INIZCTEOSA-N 450.373 3.729 5 1 JHBF NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1 13878933 UKGPNGQBAYRYNZ-SFHVURJKSA-N 475.343 3.597 5 3 JHBF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774078 SIYGKLNOYBSMOS-GUYCJALGSA-N 483.477 3.791 5 1 JHBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCN(CC)CC 4212610 BVSFAQQEBSJDKW-YADHBBJMSA-N 462.547 3.795 5 1 JHBF CC[C@@H](C)n1ncc(I)c1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587181069 MQUKOIBILOURBK-SSDOTTSWSA-N 456.200 3.818 5 1 JHBF CCc1c(C(=O)c2cccc3ccccc23)n(COCc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O 28652513 QUYQAODGOPXGOG-UHFFFAOYSA-N 459.458 3.566 5 1 JHBF O=C1NC(=O)/C(=C/c2ccc(OCCSc3nc(-c4ccccc4[N+](=O)[O-])n[nH]3)cc2)S1 84670883 LGUWGSWFHMWLTQ-WJDWOHSUSA-N 469.504 3.875 5 1 JHBF CCOC(=O)c1cc(Br)c2[nH]c(Cn3nc(C(F)(F)F)c([N+](=O)[O-])c3C)nc2c1 587117407 RSOINRARMRXSIW-UHFFFAOYSA-N 476.209 3.982 5 1 JHBF COc1ccc(NS(=O)(=O)c2ccc3nc(COc4ccc([N+](=O)[O-])c(F)c4)[nH]c3c2)cc1 587148560 KICJIEILIZIZPD-UHFFFAOYSA-N 472.454 3.999 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ncccc3C(=O)O)c2c1 587621015 NJCCKMUPASGTPW-UHFFFAOYSA-N 482.474 3.954 5 1 JHBF O=C(O)[C@@H]1Cc2cc(OC(F)(F)F)ccc2[C@H](c2cc(Br)ccc2[N+](=O)[O-])N1 962636027 LNPYZDPISZQNIW-DZGCQCFKSA-N 461.190 3.944 5 1 JHBF O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2c(Br)cnc(Br)c2[nH]1 587269486 OMVBEPZNCYLLMQ-UHFFFAOYSA-N 456.050 3.783 5 1 JHBF O=C(c1cc(N2CCOCC2)ccc1[N+](=O)[O-])n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587661607 SFVYEBQCKQHXBV-UHFFFAOYSA-N 474.448 3.636 5 1 JHBF CCOc1cc(-c2cccc(F)c2)nn1C(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1 587871570 KCPJYOHBDBDCAG-UHFFFAOYSA-N 451.414 3.918 5 1 JHBF C[C@@]1(c2cc(N3CCOCC3)ccc2[N+](=O)[O-])N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963172684 COGUVJGVCAWYFG-WIYYLYMNSA-N 499.873 3.966 5 1 JHBF Cc1nc(C)n(-c2ccc(NC(=O)C3CCN(c4ncccc4[N+](=O)[O-])CC3)cc2Cl)n1 1857638353 XIQZVOIOKPUAIH-UHFFFAOYSA-N 455.906 3.696 5 1 JHBF COc1cc2c(=O)n(CCN(C)Cc3ccccc3)c3c4cc5c(cc4nnc3c2cc1OC)OCO5 40979320 CGWYTAZNRFDNIX-UHFFFAOYSA-N 498.539 3.976 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccncc3)c(CC(=O)O)c2c1 587620984 MXZWJKBWTVIFMY-UHFFFAOYSA-N 482.474 3.575 5 1 JHBF COc1cc2c(=O)n([C@@H](C(=O)NCC(F)(F)F)C(C)C)c3c4ccnc-4[nH]cc3c2cc1OC 1857775027 JUIHFZZNBSJCSO-GOSISDBHSA-N 476.455 3.875 5 1 JHBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OCc3ccc(OC(F)(F)F)cc3)cc1)C2 40380229 KGGDRDWVGSUXKG-INIZCTEOSA-N 464.400 3.820 5 1 JHBF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC 82085201 ULFFPKKKZZZMMT-LJQANCHMSA-N 496.545 3.657 5 1 JHBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3ccccn3)c2c1 587621632 YCADIDWEGMPPEM-UHFFFAOYSA-N 466.475 3.820 5 1 JHBF CO[C@]1(O)C(=O)c2ccccc2O[C@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 40939622 UVWWOEDXYDXXHY-CLJLJLNGSA-N 487.468 3.857 5 1 JHBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(CCO)cc2[nH]1 586949213 VDLSXBQCZFMJOJ-UHFFFAOYSA-N 452.492 3.782 5 1 JHBF COC(=O)C(=O)C[C@]1(c2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338840 SAVSSQVWBUHOBA-RCZVLFRGSA-N 479.416 3.826 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1O[C@@H](C)C(=O)O 587745174 GSICLKVONZCTGS-AUSHCKSDSA-N 483.290 3.981 5 1 JHBF CCOC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3cccc([N+](=O)[O-])c23)c1C(=O)OCC 587645769 JQLAPVYZVCMUCE-UHFFFAOYSA-N 467.413 3.816 5 1 JHBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1 103245389 OCFZAJVYLABPET-XCVCLJGOSA-N 457.490 3.604 5 1 JHBF CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccc(O)cc6n2c5c31)C(=O)NC4=O 2356808443 YUJHUJAMGPGPED-UGZRAAABSA-N 496.523 3.700 5 1 JHBF Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1F 2475683 WNUWSENCNREXKR-VXKWHMMOSA-N 489.415 3.524 5 1 JHBF Cc1cccc(N2CCN(C(=O)c3ccc(SCCN4CCOCC4)c([N+](=O)[O-])c3)C[C@H]2C)c1 20663509 CTKLZHJEDZHYIS-HXUWFJFHSA-N 484.622 3.678 5 1 JHBF COC(=O)[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(F)c2CCN1[C@@H]1CCSC1 962714901 UCQXEBXPDXKDLP-UZUQRXQVSA-N 458.511 3.739 5 1 JHBF Cn1cc([N+](=O)[O-])c(Oc2ccc([C@@H]3N[C@@H](C(=O)O)Cc4c(Cl)cc(F)c(F)c43)cc2)n1 962969404 FCKBXOSKOSGQPC-KDOFPFPSSA-N 464.812 3.741 5 1 JHBF Cc1ccc(N2CCN(C(=O)C[C@H]3c4ccccc4C(=O)N3c3ccc([N+](=O)[O-])cn3)CC2)cc1 1772582947 QEBYNRODBQTOSH-QHCPKHFHSA-N 471.517 3.739 5 1 JHBF O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@H](Cc1cccnc1)C(=O)NCC1(c2ccccc2)CC1 1857629367 QLYDQQVNJKMVGM-JOCHJYFZSA-N 459.506 3.571 5 1 JHBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)c(F)c2[nH]1 587265962 YMRBHEPXNLOKGJ-MDAAJZPYSA-N 472.202 3.954 5 1 JHBF O=C(NCCCN1CCCC1=O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2482505 SLMCCNRGCUWLQI-UHFFFAOYSA-N 496.451 3.527 5 1 JHBF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 29061080 NBBMIJGROOZDFJ-MRXNPFEDSA-N 453.402 3.593 5 1 JHBF COc1cc(OC)c2c(=O)c3cc(N)c(N4CCN(c5nc6ccccc6o5)CC4)cc3n(C)c2c1 40423258 RAUPJGSYZCVRMN-UHFFFAOYSA-N 485.544 3.759 5 1 JHBF CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1cccc(OC(=O)NC)c1 3792620 WLLAZGPHIJSNGO-UHFFFAOYSA-N 468.510 3.601 5 1 JHBF Cc1cc(S(=O)(=O)N2C(=O)N[C@@H](c3ccccc3)[C@@H]2C)ccc1NC(=O)c1ccc([N+](=O)[O-])cc1 73138331 BBMMILJSDNWUDD-KSFYIVLOSA-N 494.529 3.999 5 1 JHBF O=C1C[C@@](C[N+](=O)[O-])(c2ncn(Cc3ccccc3)c2[N+](=O)[O-])Oc2c1ccc1c2CCCC1 587512239 WGGDOOIHVNPYEI-XMMPIXPASA-N 462.462 3.856 5 1 JHBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2C12CCN(c1ccc([N+](=O)[O-])cc1)CC2 963144819 MPNJDFLSKUMKCK-QGZVFWFLSA-N 474.539 3.793 5 1 JHBF COc1cccc(Cn2c(=O)c(C(=O)NCCc3ccccc3)cc3c([N+](=O)[O-])cccc32)c1 1772589734 OPHQZUZWVUEODA-UHFFFAOYSA-N 457.486 3.939 5 1 JHBF COC(=O)C1=C(C)N(c2cccc([N+](=O)[O-])c2)C(C)=C(C(=O)OC)C1c1ccc2c(c1)OCO2 96917761 BNQLHFJUQIIXHT-UHFFFAOYSA-N 466.446 3.821 5 1 JHBF CC[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3cc([N+](=O)[O-])cc(F)c3s2)CC1 653779711 PZNPCDFNCJOVQE-QGZVFWFLSA-N 488.574 3.713 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CCOCC1 770921 VVTQGKSYBGLULH-TZIWHRDSSA-N 459.886 3.598 5 1 JHBF CCn1cc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 96905718 BODINHFDMMFSMA-AWEZNQCLSA-N 485.491 3.567 5 1 JHBF O=[N+]([O-])c1cccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1 103299148 FHINVQUPZWBTCV-UHFFFAOYSA-N 465.310 3.961 5 1 JHBF COc1cc2c3c(c1)O[C@@H](c1ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o1)[C@@H](C2)C3=O 587420506 XSXREMSOCSARJJ-KPZWWZAWSA-N 460.240 3.692 5 1 JHBF COc1cc(-c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)ncn1 587620931 JKRYFGUYYOILSS-UHFFFAOYSA-N 469.479 3.660 5 1 JHBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccncc1[N+](=O)[O-] 963077780 ROKFYCRQHCYWDY-LQBOVUBWSA-N 482.493 3.558 5 1 JHBF O=C(c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656975 OPACAQAWFNWYDU-UHFFFAOYSA-N 477.383 3.776 5 1 JHBF CC(=O)c1ccc(N(Cc2cn(-c3cccc([N+](=O)[O-])c3)nn2)S(=O)(=O)c2ccccc2)cc1 1772649131 VGGAEURIANEUSH-UHFFFAOYSA-N 477.502 3.774 5 1 JHBF CCOP(=O)(OCC)[C@]1(c2ccccc2)N=C[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 1857540639 CONRLYITUPHTMN-KNKQGSTJSA-N 471.406 3.904 5 1 JHBF CN[C@H]1C[C@H]2O[C@@](OC)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356584363 CGPUWJWCVCFERF-VCPDCAFQSA-N 482.540 3.938 5 1 JHBF Cc1nn(Cc2ccccc2-c2nc3cc(I)cnc3[nH]2)c(C)c1[N+](=O)[O-] 587267550 MTPZAAXYXGKLFF-UHFFFAOYSA-N 474.262 3.999 5 1 JHBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 587868507 NLMKIYHBGIIFQG-UHFFFAOYSA-N 451.317 3.786 5 1 JHBF CCOC(=O)CC[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962962810 HQCBYCORQHSZGF-KKSFZXQISA-N 468.840 3.712 5 1 JHBF COCCCNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4043532 RRXPHGLKCYLHDM-CTNGQTDRSA-N 460.918 3.559 5 1 JHBF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4049580 QKIYHHGGZBQPIN-VWNXMTODSA-N 477.448 3.913 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)c(F)cc2[nH]1 587266075 YYCFUFCWJUAPOQ-NZFNHWASSA-N 454.212 3.815 5 1 JHBF N[C@@H](CCc1nc2cc(Cl)cc(Br)c2[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1 587269495 CSELFHYHRPJYSX-ZDUSSCGKSA-N 452.696 3.786 5 1 JHBF COc1cc2c3c(c1)O[C@@]1(c4ccccc4C(=O)c4ccc(C(=O)O)c([N+](=O)[O-])c41)[C@@H](C2)C3=O 587429420 CEUOFPGDNOMHSE-GKVSMKOHSA-N 457.394 3.537 5 1 JHBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NC[C@@H](O)CC 4152407 XSGKDTWMONQLEL-JBYOLUDKSA-N 461.902 3.626 5 1 JHBF O=C(c1ccc(F)cc1)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1 299858005 FZRCWKVIHRPCFX-UHFFFAOYSA-N 482.415 3.685 5 1 JHBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 586956759 UXIPIELWZHCNEX-UHFFFAOYSA-N 495.473 3.806 5 1 JHBF CCCCOCCCNC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82085202 PMCZXEKIRLYXCR-IBGZPJMESA-N 460.556 3.646 5 1 JHBF Cc1c(I)cnn1[C@@H](C)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587181749 BMARJHIFDBFWBF-ZETCQYMHSA-N 476.072 3.952 5 1 JHBF COc1cc2c3c(c1)O[C@]1(c4cccc([N+](=O)[O-])c4C(=O)c4cccc([N+](=O)[O-])c41)[C@@H](C2)C3=O 587431307 NNRWUYLBIDGDMO-IZHWHUGBSA-N 458.382 3.747 5 1 JHBF CCOc1ccc(-c2nn(C(=O)Cn3cc(Cl)c([N+](=O)[O-])n3)c(=O)c3ccccc23)cc1OCC 587668190 DLQPXSCSGJIDSZ-UHFFFAOYSA-N 497.895 3.959 5 1 JHBF COC(=O)COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587747740 PWJGGLKWZFWXTI-OVWNDWIMSA-N 453.264 3.672 5 1 JHBF O=C(O)CC[C@]1(c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963169124 HAXPGXNNAUUELS-QFBILLFUSA-N 472.803 3.974 5 1 JHBF CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1 13765349 WILIJFNSVIDRNY-UHFFFAOYSA-N 475.553 3.970 5 1 JHBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 587573407 BOEATJWWCIEMTM-QUVROXSUSA-N 481.413 3.864 5 1 JHBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1coc2c([N+](=O)[O-])cc(F)cc2c1=O 963155191 YBHGMYGDIONOIB-GJZGRUSLSA-N 491.453 3.633 5 1 JHBF COc1cccc(CNC(=O)[C@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)c1 253995016 JGLYKVTXONJOFT-IGKIAQTJSA-N 486.528 3.525 5 3 JHBF aggregator O=C(Nc1cccc(Cl)c1)OCc1cn(-c2cc3nc(C(=O)O)c(O)nc3cc2[N+](=O)[O-])cn1 13553643 BMZNMGAWFZXWFS-UHFFFAOYSA-N 484.812 3.530 5 1 JHBF CCOC(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2c(c3cc(F)ccc3oc2=O)O[C@]1(O)C(F)(F)F 95558871 OUGKDGBTYWUGLP-KUDFPVQQSA-N 497.353 3.795 5 1 JHBF COCCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 82135937 NUAFICPYSKUCGA-NLCWTHGUSA-N 453.543 3.911 5 1 JHBF CCOC(=O)[C@@H](F)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C 587620314 USBUXKGQOVXJEK-KRWDZBQOSA-N 465.459 3.768 5 1 JHBF CCN(C)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cccc([N+](=O)[O-])c1 82136074 ADBDUPROOYPAPI-UHFFFAOYSA-N 451.483 3.773 5 1 JHBF O=[N+]([O-])c1cc2nc([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)[nH]c2cc1[N+](=O)[O-] 587109044 QZKDFVXQENSUIT-CYBMUJFWSA-N 485.400 3.924 5 1 JHBF N=C(NN[C@@H](CC(=O)c1ccc(-n2ccnc2)cc1)c1ccccc1[N+](=O)[O-])c1ccccn1 653858626 MINCJWQWQTUHLQ-NRFANRHFSA-N 455.478 3.609 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@@H](C)CC)nc1-c1cccc([N+](=O)[O-])c1 82135474 APHDQZQOLUQHQA-KRWDZBQOSA-N 459.547 3.777 5 1 JHBF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ncc4ccc([N+](=O)[O-])cc43)c2)c2cncnc21 169707687 CNENKFQMZMAAES-UHFFFAOYSA-N 484.476 3.535 5 1 JHBF COC(=O)c1ccccc1Oc1ccc([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1[N+](=O)[O-] 963469762 KIKSLLPTEBRXQU-FDDCHVKYSA-N 478.457 3.876 5 1 JHBF CC(C)[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCc1ccccn1 82082506 ZPQQKADRRULZRO-IBGZPJMESA-N 454.508 3.654 5 1 JHBF C[C@H]1CC[C@H]2C(=O)N(Cc3cccc([N+](=O)[O-])c3)C[C@@H](O)CN2[C@@H]1c1ccc(Br)cc1 169350973 USJYNMFXQYNONZ-NZYDNVMFSA-N 488.382 3.902 5 1 JHBF COc1ccc(OC)c(-n2cc(-c3ccccc3S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nn2)c1 1857541343 YSEMYKJZKPIIHO-UHFFFAOYSA-N 466.475 3.693 5 1 JHBF NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1 15937509 GAQMXNGFJJSBIO-KRWDZBQOSA-N 461.316 3.526 5 3 JHBF Cc1ccc(CNC(=O)[C@@]23CN(Cc4ccccc4)C[C@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1 263592186 RCWPOCZDTRGRIQ-RPLLCQBOSA-N 470.529 3.825 5 3 JHBF aggregator CCCCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 82081503 LFSKZDBNUDXUIN-KRWDZBQOSA-N 461.540 3.930 5 1 JHBF CSc1ccc(S(=O)(=O)NCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1[N+](=O)[O-] 586940719 DIEVALLFJRBXJL-UHFFFAOYSA-N 497.427 3.721 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1OCC(=O)O 587747508 OOROUNZHJUFDKG-YYSFKGJASA-N 469.263 3.592 5 1 JHBF COc1cc2c(cc1OC)[C@@H](c1cn3cccc([N+](=O)[O-])c3n1)N(C(=O)c1ccccc1N)CC2 963135953 GIYKCKYUTDVUEZ-QHCPKHFHSA-N 473.489 3.630 5 1 JHBF CCOc1cc(NC(=O)CCCCCNC(=O)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2 1772637399 SFNVXEZKWDLCFF-UHFFFAOYSA-N 467.522 3.953 5 1 JHBF COCCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 4207094 XPGJFOFZEREJPT-FPOVZHCZSA-N 477.901 3.510 5 1 JHBF CN(C)CCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081084 YNSYWUWYILGMAN-FQEVSTJZSA-N 496.589 3.944 5 1 JHBF COCCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148083 FSQUAJAAYQVVTC-UHFFFAOYSA-N 453.474 3.612 5 1 JHBF COc1ccccc1CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767706 PUEWDMSRVOMXHZ-ISKFKSNPSA-N 475.457 3.740 5 1 JHBF C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CC/C=C(\C)CNc1ccc([N+](=O)[O-])cc1 33917559 UYGWTXKKVFWKKS-NCLYQNMFSA-N 450.321 3.906 5 1 JHBF CN(C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc([N+](=O)[O-])c1)C(=O)OC(C)(C)C 114348505 UTOWQUDTUIJADK-SFHVURJKSA-N 466.498 3.657 5 1 JHBF N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)c1nc2cc(Br)c(Br)cc2[nH]1 587266529 ZUMBSUSOEUVBLR-JTQLQIEISA-N 456.094 3.944 5 1 JHBF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(N1)C(=O)N(Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc12 962893758 GGAPNHNRVBXPAR-RDPSFJRHSA-N 481.867 3.777 5 1 JHBF CCCCN(CCCC)CCNC(=O)[C@H](C)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 82083473 DTNDQFBNXFLIHB-KRWDZBQOSA-N 475.615 3.855 5 1 JHBF COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)C(=O)N1CCCC[C@@H]1C3 473114037 IGRLFHHDUIQIEJ-OAHLLOKOSA-N 454.548 3.933 5 1 JHBF O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cc1 587271587 HCHUXUIRRRVPIR-UHFFFAOYSA-N 480.502 3.951 5 1 JHBF C[N@+]1(C[C@@H](CC(=O)O)c2cccc(N3CCOCC3)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1 1857548088 WEYZFBLZVFBVAR-TUQFTLKDSA-O 493.672 3.934 5 1 JHBF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 586932429 FGRPYTGJONVJLY-UHFFFAOYSA-N 493.501 3.524 5 1 JHBF CCOc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 963032164 HKXGTBDBMNDLBT-LRTDBIEQSA-N 467.478 3.637 5 1 JHBF COc1c(N2CCN(C)[C@@H](c3ccccc3)C2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 29123288 ZVIOKVGCHJVQNZ-QGZVFWFLSA-N 496.495 3.584 5 1 JHBF O=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2ccccc2)cs1 1857579370 GYNKGFZWTAEHJN-UHFFFAOYSA-N 451.552 3.865 5 1 JHBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 49785122 JJNDZPAFHHQDRU-QHCPKHFHSA-N 466.490 3.763 5 1 JHBF CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4=O 2356787243 BIHVFUZKNRAESN-HRCJJSCUSA-N 496.523 3.700 5 1 JHBF CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN[C@H](C(=O)N(C)C)C2)cc1[N+](=O)[O-] 13863824 ACJAZSQRMWXCLM-XETPZZHUSA-N 482.606 3.771 5 1 JHBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 169723541 WCCUXJWFNPOFOM-UNMCSNQZSA-N 452.463 3.968 5 1 JHBF COc1ccc2c(c1)oc(=O)c1ccc(O[C@@H]3c4cc(OC)c(OC)cc4O[C@H]3CO)c(OC)c12 238730984 DNEDJIQYADSUQB-LADGPHEKSA-N 480.469 3.854 5 1 JHBF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 586976945 CZWZTZNZZIBSOM-NSHDSACASA-N 456.094 3.944 5 1 JHBF COC(=O)COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587747736 PWJGGLKWZFWXTI-DGIBIBHMSA-N 453.264 3.672 5 1 JHBF O=C(N[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])cc3c2N(CC3)C1=O)c1cc2ccccc2cn1 13835639 HUUBQLBOULBEGY-VWLOTQADSA-N 477.480 3.639 5 1 JHBF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc([N+](=O)[O-])cc23)c1 71316873 PQYRXENYFNNRKX-UHFFFAOYSA-N 466.519 3.757 5 1 JHBF C[C@@H]1CC(=O)[C@H](Cc2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)[C@@H]1C[N+](=O)[O-] 587262986 ITXXXJBVCYHYHZ-SZEHBUNVSA-N 450.211 3.885 5 1 JHBF CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCO[C@@H](c3nnn[nH]3)C2)cc1[N+](=O)[O-] 13863836 WVCQICGGXLHQQZ-LHUXKHBRSA-N 480.550 3.996 5 1 JHBF COc1ccc([C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)c([N+](=O)[O-])c1OC 963136807 GRBIMOCZFVAOOM-YEJXKQKISA-N 479.511 3.578 5 1 JHBF O=c1c2cc(Cl)ccc2cnn1-c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] 587654665 MUDPKWXLBGZMHI-UHFFFAOYSA-N 456.867 3.748 5 1 JHBF Cc1ncc([N+](=O)[O-])n1C[C@@H](O)CSC(=S)N1CCN(c2cccc(Cl)c2Cl)CC1 1772582801 GRZNPTWAODNNCX-CYBMUJFWSA-N 490.438 3.608 5 1 JHBF CC1=C(C(=O)Nc2cc(C)on2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2cc(C)on2)=C(C)N1 96940470 MNKZBKXQJIUDIU-UHFFFAOYSA-N 478.465 3.700 5 1 JHBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1coc2c([N+](=O)[O-])cc(F)cc2c1=O 963155192 YBHGMYGDIONOIB-HUUCEWRRSA-N 491.453 3.633 5 1 JHBF CN(C)C1=N[C@@H](c2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(Cl)cc2Cl)NC(=N)N1 1857614976 CKLFEQYNIBKSAT-SFHVURJKSA-N 473.324 3.798 5 1 JHBF CCOC(=O)c1c(-c2cnccn2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620202 AMGNDPUVSXYOJI-UHFFFAOYSA-N 497.489 3.519 5 1 JHBF CCOc1cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O 963032161 HKXGTBDBMNDLBT-ASSNKEHSSA-N 467.478 3.637 5 1 JHBF O=C(O)CCCCCCCOc1ccc(NC(=O)[C@H]2C(=O)CN(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 169717339 KOEFDWPPWOCKAH-HSZRJFAPSA-N 497.504 3.569 5 1 JHBF C[C@H]1CCCCN1CCCNc1ccc([C@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] 253981720 OCPFXSLOPPLZAV-AVRDEDQJSA-N 467.570 3.618 5 3 JHBF O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCc2cc3nccc(N4CCN5CCC[C@@H]5C4)c3cc21 45167966 KBXMWBVXGXDVAD-OAQYLSRUSA-N 457.534 3.559 5 1 JHBF COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2c1 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O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 40408450 YYTVWHJWZUUETG-UHFFFAOYSA-N 472.350 3.619 5 1 JHBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc([N+](=O)[O-])c3O)c(=O)c3ccccc23)c(O)c1 587665588 SPIAQIVBPYYALV-UHFFFAOYSA-N 474.473 3.918 5 1 JHBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCC(C)(C)CO 771482 NVDDVSFYKHCZLZ-PZJWPPBQSA-N 475.929 3.873 5 1 JHBF CCOC(=O)c1sc(N2C(=O)C(=O)[C@@H](C(=O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C 2677549 BFKXSXMCHJRQBQ-IAGOWNOFSA-N 497.485 3.594 5 1 JHBF CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2O1 13472641 LHVABCOWYUOGCJ-UHFFFAOYSA-N 453.476 3.618 5 1 JHBF CCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(OS(C)(=O)=O)cc12 26580203 QHLDZSIBGWLAEA-UHFFFAOYSA-N 472.539 3.734 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(Br)cc(F)c2[nH]1 587265425 UDFPLIFBNAIYTK-UOWDBTKRSA-N 454.212 3.815 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(I)cc2[nH]1 587267087 TVSSKHWRDKRXOS-ANRSDYALSA-N 483.222 3.518 5 1 JHBF CCOC(=O)[C@@H]1ON(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@]12C(=O)Nc1ccccc12 136120265 CCJODDVJTNULFT-SLSDLSHTSA-N 459.458 3.910 5 1 JHBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2[N+](=O)[O-])cc1 963529765 XMSSSAHROGZWHA-CVDCTZTESA-N 478.457 3.876 5 1 JHBF NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 15937473 DLEWAQNKEPSAIH-DEOSSOPVSA-N 489.576 3.531 5 3 JHBF C[C@@H]1CCCCN1CCCNc1ccc([C@H](CC(N)=O)NC(=O)c2ccccc2)cc1[N+](=O)[O-] 253981723 OCPFXSLOPPLZAV-GCJKJVERSA-N 467.570 3.618 5 3 JHBF CN[C@@H]1C[C@@H]2O[C@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O 44682024 PBCZSGKMGDDXIJ-XMCQDBRXSA-N 482.540 3.845 5 1 JHBF in-vivo CCOP(=O)(OCC)[C@@H]1C[C@@H](CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)ON1C 473135136 LTSOQADXCXTLJJ-MAUKXSAKSA-N 477.410 3.572 5 1 JHBF COc1cccc(CNc2ccc(C(=O)NCCN(C)C)c3[nH]c4c(C)cccc4c(=O)c23)c1 1772644385 OIOSDFGQTOGVDZ-UHFFFAOYSA-N 458.562 3.902 5 1 JHBF COC(=O)C1=C(C(=O)OC)N(c2ccncc2)C(c2ccco2)=C[C@H]1c1ccccc1[N+](=O)[O-] 31895911 OPHUQPBNNIDRHB-KRWDZBQOSA-N 461.430 3.828 5 1 JHBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cccc(I)c2[nH]1 587116718 CKFVOTUAACMOIB-UHFFFAOYSA-N 451.146 3.648 5 1 JHBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc([N+](=O)[O-])cnc4[nH]2)cn3C2CC2)C1 587173183 SCCHYSRCCCEBEF-ZDUSSCGKSA-N 477.500 3.640 5 1 JHBF Cc1cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2cc1Br 587264545 NKEVFDWMNBHXKP-XXFAHNHDSA-N 450.249 3.984 5 1 JHBF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Sc4ccccc4[N+](=O)[O-])CC3)c(F)cc2c1=O 1772588883 PABGCDFWEQZEFC-UHFFFAOYSA-N 484.509 3.911 5 1 JHBF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4ccc([N+](=O)[O-])cc4[nH]3)cccc12 586944588 WGEHDYZSJYTXBG-IBGZPJMESA-N 496.593 3.839 5 1 JHBF CCN(CC)CCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4054819 BDPYDTMOIHAWBE-IRLDBZIGSA-N 488.928 3.527 5 1 JHBF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208482 SYOYYDFBKPUIGB-PBEJRMEISA-N 491.331 3.730 5 1 JHBF COc1cc([N+](=O)[O-])cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1O[C@@H](C)C(=O)O 587576236 NONKRNBQPISUKM-KCYNRUGQSA-N 481.413 3.864 5 1 JHBF CCOC(=O)CN1Cc2cc(NCc3ccc4ccc5nc(C)[nH]c(=O)c5c4c3)ccc2C1=O 45228702 YIWUURLJJDGWCM-UHFFFAOYSA-N 456.502 3.516 5 1 JHBF CCOCCN(CCOCC)C(=O)c1cnc(N(C)CC(C)C)nc1-c1cccc([N+](=O)[O-])c1 82135214 MGMNFZKAAFESOP-UHFFFAOYSA-N 473.574 3.659 5 1 JHBF COC(=O)C(=O)C[C@]1(c2ccccc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338842 SAVSSQVWBUHOBA-WIOPSUGQSA-N 479.416 3.826 5 1 JHBF CN(C)/C=C\[C@]1(c2nn(C)cc2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343845 VOGLCGZEJUVQAU-SJPJZVFQSA-N 452.442 3.503 5 1 JHBF Cc1cccc([N+](=O)[O-])c1C(=O)OC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCC1 653803666 HJKZFVHRFLOXGB-ANUWBXLYSA-N 479.533 3.707 5 1 JHBF O=[N+]([O-])/C=C(\NC1CCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCCCC1 3823016 QXBKUNXPKSEIGE-LTGZKZEYSA-N 451.593 3.883 5 1 JHBF CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-] 13560029 IMFGKZQWWQAMIT-UHFFFAOYSA-N 452.489 3.939 5 1 JHBF O=[N+]([O-])c1ccc(-n2ncc3c(O)nc(-c4ccc(Br)cc4)nc32)c([N+](=O)[O-])c1 45245419 HKGLYHUBGYTQDW-UHFFFAOYSA-N 457.200 3.767 5 1 JHBF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cccc([N+](=O)[O-])c5[nH]4)nc3n2)cn1 587130449 MNOVXBSMMGUNIO-UHFFFAOYSA-N 453.413 3.515 5 1 JHBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587264323 LQRUFGNTGFTUFJ-JKYUHCHBSA-N 476.318 3.962 5 1 JHBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2c(Br)cnc(Cl)c2[nH]1 587265729 WWDLBYKITCTEQB-KBUNVGBDSA-N 471.655 3.724 5 1 JHBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(I)c2[nH]1 587267370 XPCJRMSGVMZCOL-XLKFXECMSA-N 483.222 3.518 5 1 JHBF CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)CCc1ccccc1 11691067 DMRXNPNXGLNJSS-XLVZBRSZSA-N 472.545 3.542 5 1 JHBF CCCCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)C1 82081502 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