smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@@H](C)O1 12554776 JVYMEPVLKNTTFB-HZPDHXFCSA-N 456.565 1.915 5 40 JDBB Cc1c(N(CC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] 260926813 JQDSVOVDVMJIGC-CQSZACIVSA-N 469.541 1.950 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2cccs2)CC1 39969231 PYMCFTHBLGTDSH-UHFFFAOYSA-N 452.470 1.097 5 40 JDBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)C1=O 409243416 YMAXYXUYWAYGCF-NTUHNPAUSA-N 457.355 1.749 5 40 JDBB O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(S(=O)(=O)N2CCOCC2)c1 57327691 QMZZKYBBWQUMEB-UHFFFAOYSA-N 490.538 1.667 5 40 JDBB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408663563 PZIGPATYALIWEH-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(N)c([N+](=O)[O-])c1 9509851 GGHYBZVQBJVJNG-GFCCVEGCSA-N 450.473 1.920 5 40 JDBB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408653063 HOCFAQRZDCTZOY-INIZCTEOSA-N 454.439 1.832 5 40 JDBB O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccs2)CC1 9662608 AJFADRIHSDVPLU-UHFFFAOYSA-N 466.541 1.640 5 40 JDBB CCCC1(CCC)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O 13072246 PZPWYICVGFNWFR-UHFFFAOYSA-N 495.558 1.319 5 40 JDBB COc1cc2nc(CN3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)[nH]c(=O)c2cc1OC 21849414 QYXPVNGJKPRQRM-UHFFFAOYSA-N 489.510 1.355 5 40 JDBB CCCn1c(N)c(C(=O)COC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c(=O)[nH]c1=O 10722886 WTJNEGFOSZFWGH-UHFFFAOYSA-N 462.462 1.423 5 40 JDBB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9963930 CQQUEPAVTXJAGS-UHFFFAOYSA-N 454.483 1.937 5 40 JDBB CC[C@@H](C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 9121304 HQFWUOOOGFNNLE-WBVHZDCISA-N 483.543 1.402 5 40 JDBB O=C1NCCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153062 YRMDFSPNXQWDRL-HXUWFJFHSA-N 451.483 1.274 5 40 JDBB COc1cc(CCNC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)c([N+](=O)[O-])cc1OC 10340754 VVPHLONPGKJPSP-UHFFFAOYSA-N 475.502 1.132 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 226651790 GYSYLBNOISRBFZ-XTDOFWJNSA-N 495.238 1.623 5 40 JDBB Cc1ccc(F)cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 9635552 ULZIWFZYRCZUQW-UHFFFAOYSA-N 468.463 1.569 5 40 JDBB Cc1nn(CC(=O)OCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)c(C)c1[N+](=O)[O-] 9665696 IBECNJPANNSXKA-UHFFFAOYSA-N 480.286 1.544 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 39969236 POZBSSQKVSNPOT-UHFFFAOYSA-N 480.886 1.689 5 40 JDBB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 138900183 CQYRTIJNTASVEE-CQSZACIVSA-N 456.411 1.279 5 40 JDBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1 18156274 CZPTUZWSRIRELH-OALUTQOASA-N 452.471 1.518 5 40 JDBB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 408657297 OYLHBMGEOXTSEO-WMLDXEAASA-N 454.439 1.509 5 40 JDBB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cc([N+](=O)[O-])ccc1F 3525576 PUKREHRUDHZKJG-UHFFFAOYSA-N 485.421 1.689 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1[N+](=O)[O-] 8824020 VZKIOXXQEHRTHL-GOSISDBHSA-N 490.538 1.676 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=CC=NN21 16038991 UKGMDYUNJSMBBL-LRGNLBRXSA-N 474.429 1.963 5 40 JDBB Nc1cc(N)nc(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 19957160 YUGFPACWSALCPH-UHFFFAOYSA-N 467.514 1.569 5 40 JDBB O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1)N1CCOCC1 409244001 WDEOISBLSKMVAM-MOSHPQCFSA-N 466.450 1.925 5 40 JDBB C[C@@H](OC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1)C(=O)NC(=O)NC1CCCCC1 9959908 XCZSUANRQVNNMU-LLVKDONJSA-N 477.503 1.973 5 40 JDBB COc1ccc(CCNC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC 28830607 KZMRTECQZUSHJI-UHFFFAOYSA-N 477.495 1.705 5 40 JDBB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408652646 GITGSRMDYXWNIK-OAHLLOKOSA-N 470.438 1.669 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225201954 ROUQOEPLCQVGOW-INIZCTEOSA-N 462.528 1.833 5 40 JDBB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc(N)c([N+](=O)[O-])c1 9509852 GGHYBZVQBJVJNG-LBPRGKRZSA-N 450.473 1.920 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc([N+](=O)[O-])c1 408658849 RQIMNWZNPBBYCD-GFCCVEGCSA-N 460.830 1.923 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1 38828221 RKDZOWRATXGZRK-HNNXBMFYSA-N 484.469 1.522 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 169685359 SUVMTDKQDXNCAK-NXEZDXNNSA-N 450.787 1.514 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222465814 USWIXFHSTLRMMB-MRXNPFEDSA-N 462.528 1.833 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 408646560 PXSYAXDHMSMUPW-UHFFFAOYSA-N 479.467 1.908 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Cl)cc1 408662753 XVUCOHJWTOSFQK-LBPRGKRZSA-N 460.830 1.923 5 40 JDBB CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@@H](O)[C@H](CO)O3)c2n1 5663171 LJCIZKLYRPZBHU-IXDOHACOSA-N 486.485 1.591 5 40 JDBB O=C(CS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 9373066 FMHMQUYMEPWYHZ-MRVPVSSYSA-N 462.449 1.284 5 40 JDBB CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@H]1c1ccccc1 9493393 MYNAZRYTGNONFS-SFHVURJKSA-N 457.443 1.823 5 40 JDBB Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758220 AZNAKJOJEWOIJA-UHFFFAOYSA-N 456.484 1.317 5 40 JDBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)N2CCN(C)CC2)n1C 409135814 SKGDTMRQLMKLMF-SFHVURJKSA-N 475.575 1.717 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@@H]32)C1=O 8814550 MDODRGJZPVWCLU-QGZVFWFLSA-N 450.455 1.278 5 40 JDBB Cc1ccc(N2C(=O)[C@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 9108927 RSLWBISIEDBBKM-LPSTTYAQSA-N 463.450 1.094 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(NCCCN(C)CC(F)(F)F)c([N+](=O)[O-])c2)CC1 32932642 JFZIPGIABIHAGU-UHFFFAOYSA-N 453.487 1.827 5 40 JDBB COc1ccc(N2C(=O)N[C@@H](CCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1 524731633 FQOGQPYLPJGTKG-VKJFTORMSA-N 495.492 1.616 5 40 JDBB biogenic N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 704032 AWHLUXDXYLBVJW-UHFFFAOYSA-N 499.980 1.947 5 40 JDBB O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c1)c1ccccc1O 9713589 LMYFBSMOZLYJBI-UHFFFAOYSA-N 458.452 1.738 5 40 JDBB Nc1nc(CN2CCN(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCC(=O)N4)CC2)nc2ccccc12 25026845 KTOLLIPKRVRDKZ-UHFFFAOYSA-N 492.496 1.207 5 40 JDBB COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21 100557073 QVCVYPWCJYUOSF-UHFFFAOYSA-N 461.478 1.824 5 40 JDBB O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCc1ccc2c(c1)OCO2 2660154 GEEMKAHTYPYMIX-UHFFFAOYSA-N 455.379 1.169 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 9425881 HXZSKXIMDVXOCI-NRTGNBEESA-N 495.238 1.623 5 40 JDBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1 18156272 CZPTUZWSRIRELH-MOPGFXCFSA-N 452.471 1.518 5 40 JDBB COc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408639114 VFEGXXSOWNJENM-UKRRQHHQSA-N 455.423 1.911 5 40 JDBB CCN(C(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 12529446 FUOPJHYXATXGOL-ZDUSSCGKSA-N 483.528 1.067 5 40 JDBB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223525058 WPVSXZITPFGFPK-INIZCTEOSA-N 462.528 1.914 5 40 JDBB COc1cccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)c1OC 13564887 FQKUXBHTYIRYMJ-GOSISDBHSA-N 471.514 1.839 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225199853 DDTUPODBJUPVTE-HNNXBMFYSA-N 478.527 1.533 5 40 JDBB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 9600305 YINORNUBJGIZDF-QGZVFWFLSA-N 482.902 1.028 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 38534838 DYZQHKSFCXZPCA-GPINWOSQSA-N 450.787 1.514 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 9641104 BFOVAIZQEOOGNJ-UHFFFAOYSA-N 492.510 1.383 5 40 JDBB CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 16322940 VCWINMOJOGNKQE-IBGZPJMESA-N 499.524 1.902 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NC(=O)NC1CCCCC1 36408695 GEOBMMRCJSILAJ-UHFFFAOYSA-N 453.521 1.060 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)N2CCCC2)CC1 8774807 CFQKKXRDLYEBQI-OAHLLOKOSA-N 453.517 1.858 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C(=O)C[C@H](C)[C@H]3C[N+](=O)[O-])CC2)cc1OC 9457583 HBSQEJRKWLBRRS-BHYGNILZSA-N 483.543 1.045 5 40 JDBB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1=O 30911209 OCKODBZHSJELBQ-HSZRJFAPSA-N 466.498 1.605 5 40 JDBB CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225071903 KWLRYVRXFGALIG-GFCCVEGCSA-N 489.557 1.895 5 40 JDBB COc1cccc(N2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])CC2)c1 36329732 MGOXGEYNAGHIIG-UHFFFAOYSA-N 475.571 1.866 5 40 JDBB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 67286390 DKLQXWRQZQCSLN-OAQYLSRUSA-N 466.498 1.983 5 40 JDBB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 138900305 CQYRTIJNTASVEE-AWEZNQCLSA-N 456.411 1.279 5 40 JDBB CN1CCN(n2c3c(c(SCC(=O)Nc4ccccc4[N+](=O)[O-])nc2=O)CCCC3)CC1 10255216 JASQSXLFJVBQRG-UHFFFAOYSA-N 458.544 1.645 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)NCc1ccccc1Cl 36408687 IGFNAUDFKWWVOC-UHFFFAOYSA-N 452.920 1.871 5 40 JDBB CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(S(N)(=O)=O)ccc21 100877499 SWLBVXUQFANQMC-VLGSPTGOSA-N 454.442 1.156 5 40 JDBB COc1cccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)c1 102984514 PZETUHMRVNWGGG-GOSISDBHSA-N 474.495 1.242 5 40 JDBB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408656157 MQVNJABATAKUDT-AWEZNQCLSA-N 470.438 1.669 5 40 JDBB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C 138942191 FQCTVYALGBWFFG-INIZCTEOSA-N 454.439 1.887 5 40 JDBB O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8825983 CMXYFNUVYNCBMQ-UHFFFAOYSA-N 485.444 1.760 5 40 JDBB Nc1nnc2nc(CC(=O)c3ccc([N+](=O)[O-])cc3)c(CC(=O)c3ccc([N+](=O)[O-])cc3)nn12 16942782 SFLJVMGBZJYOQA-UHFFFAOYSA-N 462.382 1.769 5 40 JDBB COC[C@H](C)NS(=O)(=O)c1ccc(N2CCN(c3nc(C)cs3)CC2)c([N+](=O)[O-])c1 32823948 XVSNGNIQILSOQI-ZDUSSCGKSA-N 455.562 2.000 5 40 JDBB O=C(c1ccc([N+](=O)[O-])cc1)N1CCN2CN(C(=O)c3ccc([N+](=O)[O-])cc3)C[C@]([N+](=O)[O-])(C2)C1 100673697 OCSFZEVVNDGJQF-NRFANRHFSA-N 484.425 1.390 5 40 JDBB C[C@@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 77312613 ABNKYMDJQOWLOF-LMCPMNRXSA-O 461.560 1.646 5 40 JDBB in-vitro CCN(CC(=O)NCc1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] 35973896 LODONBRSKCTIIJ-UHFFFAOYSA-N 493.561 1.813 5 40 JDBB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 102988096 CSOSFPLMWKAGDB-IBGZPJMESA-N 492.941 1.882 5 40 JDBB COC(=O)c1cc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc(C(=O)OC)c1 408611181 SJMRWDXLPIOTBC-UHFFFAOYSA-N 495.466 1.581 5 40 JDBB O=[N+]([O-])c1ccc(CNCCN(Cc2ccc([N+](=O)[O-])cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1 575420025 DIIVTSLCTYZWGA-VQTJNVASSA-N 464.500 1.253 5 40 JDBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 18156259 AASUAIKMWXKHMS-RTBURBONSA-N 452.471 1.518 5 40 JDBB C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 16043663 JXJUNSOKTRNENS-HNNXBMFYSA-N 467.548 1.448 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-] 408650036 AGHGWRWOHJAOLY-CQSZACIVSA-N 485.409 1.487 5 40 JDBB O=c1cc(CSc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)nc2sccn12 12538057 QYFPWNAXJICUBZ-UHFFFAOYSA-N 468.538 1.977 5 40 JDBB COc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c(OC)c1OC 25384192 KSXFIQBRNSZWLC-UHFFFAOYSA-N 450.492 1.391 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225199807 DDTUPODBJUPVTE-OAHLLOKOSA-N 478.527 1.533 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 408657879 PQDXLBIQIBVABA-OAHLLOKOSA-N 470.438 1.587 5 40 JDBB N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 9347722 UZIJRKDOLYHXFR-UHFFFAOYSA-N 476.512 1.530 5 40 JDBB O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2654471 WPJULQCWCVVRMT-UHFFFAOYSA-N 482.434 1.420 5 40 JDBB C[C@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@H](C)O1 12554780 JVYMEPVLKNTTFB-HOTGVXAUSA-N 456.565 1.915 5 40 JDBB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2O)c([N+](=O)[O-])cc1C 9579917 KPMHLBJHMJGTLM-UHFFFAOYSA-N 493.494 1.734 5 40 JDBB C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 34854057 JXJUNSOKTRNENS-OAHLLOKOSA-N 467.548 1.448 5 40 JDBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc21 408533900 RHPJPYFHNNXZJA-SXGWCWSVSA-N 459.484 1.834 5 40 JDBB O=C1NCCN(C(=O)c2cccc([N+](=O)[O-])c2Cl)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153119 DUUAMYZMXXCGNF-LJQANCHMSA-N 485.928 1.928 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(N(C)C[C@@H]3COc4ccccc4O3)c([N+](=O)[O-])c2)CC1 36321621 HIAPZUJZCRBSIQ-MRXNPFEDSA-N 462.528 1.807 5 40 JDBB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1ccccc1[N+](=O)[O-] 10041342 CRMKLJABGLYKBO-UHFFFAOYSA-N 450.245 1.947 5 40 JDBB Nc1cc(N)nc(SCC(=O)Nc2nc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cs2)n1 35269478 VADYKZCGWRNGJF-UHFFFAOYSA-N 467.514 1.569 5 40 JDBB COc1ccccc1N1CCN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)CC1 408546605 FRLHLTPOZNQLGW-UHFFFAOYSA-N 478.527 1.727 5 40 JDBB C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc2c(c1)OCCO2 3468001 VJIDPQUHKVRZNR-NSHDSACASA-N 455.379 1.532 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCCc2ccccc2)cc1[N+](=O)[O-] 9550825 YPVOWRXBWVOTBE-UHFFFAOYSA-N 467.525 1.497 5 40 JDBB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])Nc1cccnc1Cl 9048598 HWCHSRHJFKRECL-UHFFFAOYSA-N 456.864 1.682 5 40 JDBB CC[C@H](C)N(C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 9127715 XOZZZEWVCWZQNC-WMLDXEAASA-N 469.516 1.072 5 40 JDBB O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9090428 DPVISVOTCGPTKD-WOJBJXKFSA-N 463.512 1.594 5 40 JDBB CCCNC(=O)CN1CCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 22808949 IYRXVLSUKTXZGD-UHFFFAOYSA-N 467.592 1.664 5 40 JDBB COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8659593 NOXQZKBPFDABGM-LLVKDONJSA-N 469.366 1.279 5 40 JDBB C[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22348343 WFKGHTJXIXHIBQ-CYBMUJFWSA-N 455.514 1.642 5 40 JDBB O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 604405026 UNWYEQTULDZMPZ-SQNIBIBYSA-N 479.493 1.603 5 40 JDBB biogenic O=C(Nc1nncs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9417861 KLCLGSOYQYEGGB-UHFFFAOYSA-N 482.544 1.322 5 40 JDBB Cc1cccc(NC(=O)CSCC(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 58144424 QZQBVPIADRRIJK-UHFFFAOYSA-N 466.541 1.670 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1 138893009 ZLRNYKTXJUNGFT-GFCCVEGCSA-N 490.856 1.932 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)COc1ccccc1[N+](=O)[O-] 15637921 ALKJFKHOUXPTJX-UHFFFAOYSA-N 464.500 1.557 5 40 JDBB COc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1 9490881 LSGKVUPRERPDKM-IBGZPJMESA-N 493.494 1.406 5 40 JDBB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 9509475 SNBYDPLUZMKNNE-UHFFFAOYSA-N 471.513 1.815 5 40 JDBB COC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc(C(=O)OC)c1 408627255 YVVLKFQGMFRAPL-UHFFFAOYSA-N 465.440 1.573 5 40 JDBB CC(C)(C)NC(=O)COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1 9713399 XRYXSRVNFOXWEE-UHFFFAOYSA-N 468.488 1.536 5 40 JDBB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222895432 ANHQKZTXTSMNHK-MRXNPFEDSA-N 462.528 1.567 5 40 JDBB CC(C)OCCCn1c(=N)c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc21 2220074 BBZSBRFWLBESPT-UHFFFAOYSA-N 468.558 1.006 5 40 JDBB Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 3423566 AWVJJDZHQMNFAX-IBGZPJMESA-N 458.496 1.542 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccccc1[N+](=O)[O-] 14374134 GQHGMIIJUKBSAC-UHFFFAOYSA-N 451.457 1.642 5 40 JDBB CCOc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408651255 CWRPNQQOLKMWNI-HNNXBMFYSA-N 470.438 1.669 5 40 JDBB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O 408656736 OEEUSYGKBAOAKC-CQSZACIVSA-N 470.438 1.587 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2Cl)C1)Nc1cccc([N+](=O)[O-])c1 408658850 RQIMNWZNPBBYCD-LBPRGKRZSA-N 460.830 1.923 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 3296963 ZBVRVOUJDBJLJH-UHFFFAOYSA-N 465.440 1.441 5 40 JDBB COc1cccc(-n2nnc3c(N4CCN(S(=O)(=O)c5ccc([N+](=O)[O-])cc5)CC4)ncnc32)c1 10256526 FDKUFXYVWJTJKT-UHFFFAOYSA-N 496.509 1.638 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21 16038914 KSHKRBZNNBNCMD-GEALJGNFSA-N 460.402 1.920 5 40 JDBB CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 33681882 RWGMMJZOUYHWHT-DXWTWGPWSA-N 451.432 1.046 5 40 JDBB COC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 12739060 ZBMUYYLSANKRAK-OAHLLOKOSA-N 459.908 1.813 5 40 JDBB CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1 5663169 LJCIZKLYRPZBHU-IKGGRYGDSA-N 486.485 1.591 5 40 JDBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1NCc1ccccc1 9192163 BJCFVOFOIJQPES-UHFFFAOYSA-N 461.544 1.906 5 40 JDBB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC 13856700 ZIJVFMUPWWFKIH-HNNXBMFYSA-N 471.422 1.531 5 40 JDBB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc([N+](=O)[O-])c1 408619933 OTNNHNZGPGYJSM-KRWDZBQOSA-N 476.511 1.908 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc(Cl)c1 408658873 RRZDUCLCQIPUED-LBPRGKRZSA-N 460.830 1.923 5 40 JDBB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408662825 PQNLXEXTWCDKHU-ZDUSSCGKSA-N 486.437 1.287 5 40 JDBB NC(=O)c1c(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCC2 3295058 XIKSLAFDZPHESZ-UHFFFAOYSA-N 486.462 1.412 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222855109 OLTUBQBCNBWDHK-MRXNPFEDSA-N 492.554 1.841 5 40 JDBB COc1cc(N2C(=O)[C@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 35895128 MBEVKLJAOHQIFH-RMZHHURUSA-N 493.476 1.102 5 40 JDBB CCOC(=O)C1=C(CN2CCN(c3ccccn3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 67286396 DKLQXWRQZQCSLN-NRFANRHFSA-N 466.498 1.983 5 40 JDBB Cn1c(=O)c2c(-c3ccccc3)n([C@@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O 9302948 WFXHFGYKEVRFRN-RXVVDRJESA-N 450.451 1.881 5 40 JDBB Cc1c(C(=O)Nc2c(N)nc(SCC(=O)NC[C@@H]3CCCO3)[nH]c2=O)cccc1[N+](=O)[O-] 12033598 JWGJHUUVMVXBOH-NSHDSACASA-N 462.488 1.208 5 40 JDBB CCOC(=O)C(C(=O)OCC)[C@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1 16682147 FEQGKSGRJVBYQY-HZPDHXFCSA-N 455.485 1.869 5 40 JDBB C[C@@H](NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)NC(=O)CO2 33119301 ZJWAAFACLNVLEG-LLVKDONJSA-N 463.472 1.253 5 40 JDBB Cn1c(=O)c2c(-c3ccccc3)n([C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O 9302945 WFXHFGYKEVRFRN-GHTZIAJQSA-N 450.451 1.881 5 40 JDBB COc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c1OC 12071840 JMKRTACBAAALFX-UHFFFAOYSA-N 478.465 1.997 5 40 JDBB COc1ccc2[nH]c(=O)c(C(=O)NCCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])cc2c1 32937165 GRKGYGYIRXWMOB-UHFFFAOYSA-N 460.468 1.690 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1C 39969237 KVGGDGIODGZXGR-UHFFFAOYSA-N 474.495 1.653 5 40 JDBB O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9140197 MWJQYEMWAXOJCY-UHFFFAOYSA-N 473.847 1.658 5 40 JDBB CC(C)CN(C(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])s1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708263 PFUNYWLINRSJIL-UHFFFAOYSA-N 480.547 1.506 5 40 JDBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1 18156268 CZPTUZWSRIRELH-RTBURBONSA-N 452.471 1.518 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)CC1 38828282 NZTWFLXQMQKSOS-OAHLLOKOSA-N 498.496 1.831 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc([N+](=O)[O-])c1 408655161 LCHVSNJIWOXXRK-GFCCVEGCSA-N 471.382 1.178 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4420744 VEUZOPHINRTGCP-SWBPCFCJSA-N 468.415 1.090 5 40 JDBB COc1ccc(C(=O)NCC(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-] 9220397 RLYXQHCQLLNBOP-UHFFFAOYSA-N 485.497 1.267 5 40 JDBB O=C1[C@@H]2[C@@H]3C=C[C@@](CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)[C@@H]2C(=O)N1Cc1ccccc1 169683667 GQXMOYMENDCZKV-WEMPKCCASA-N 469.475 1.382 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@H]1COc2ccccc2O1)S(C)(=O)=O 260910129 WVJKQKCSEUZZDQ-AWEZNQCLSA-N 451.457 1.326 5 40 JDBB Cc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1 9669890 WADRJRSLORIIGV-UHFFFAOYSA-N 476.511 1.683 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCN([C@H]2CCS(=O)(=O)C2)CC1 17282924 HNLIDPLDPWUPOG-KRWDZBQOSA-N 486.616 1.469 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C(=O)C[C@H](C)[C@@H]3C[N+](=O)[O-])CC2)cc1OC 12611861 HBSQEJRKWLBRRS-XIRDDKMYSA-N 483.543 1.045 5 40 JDBB COc1ccnc(N2CCN(C(=O)c3nn(-c4ccccc4[N+](=O)[O-])c(C)cc3=O)CC2)n1 40158071 ONNFYQHKXJYRFQ-UHFFFAOYSA-N 451.443 1.210 5 40 JDBB C[N+](C)(CCCC1=CC2=CC=CC[C@H]2Nc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 1570003518 JVWPKLMDOTZJMP-CYRRMYMUSA-O 457.547 1.499 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)CC1 22611895 WBYPLULGXPFEQA-CALCHBBNSA-N 468.576 1.529 5 40 JDBB O=[N+]([O-])c1ccccc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224301038 YWIXKKOMCKYLRS-UHFFFAOYSA-N 455.514 1.737 5 40 JDBB CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O 2139056 KOOCUIVPYQKONI-ZWKOTPCHSA-N 493.520 1.455 5 40 JDBB biogenic CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC1)(C3)C2 102450719 GDGYVKZPFCUFPN-FFACFXHASA-N 490.582 1.903 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Cl)cc1 408662751 XVUCOHJWTOSFQK-GFCCVEGCSA-N 460.830 1.923 5 40 JDBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1cccnc1 9216411 JLBRUAJQHRWMBQ-SZXQPVLSSA-N 461.478 1.917 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 226651777 GYSYLBNOISRBFZ-NXEZDXNNSA-N 495.238 1.623 5 40 JDBB Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)c2ccc([N+](=O)[O-])cc2)cc1 4066009 ZPVQDJJMDDMSLE-KRWDZBQOSA-N 476.511 1.790 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222808714 DTXLBLFZNHJABW-MRXNPFEDSA-N 492.554 1.841 5 40 JDBB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1 409409905 JXBYGIGIWFEJTA-UHFFFAOYSA-N 495.466 1.581 5 40 JDBB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224028510 GJMINDCPIWOGHY-INIZCTEOSA-N 492.554 1.923 5 40 JDBB COc1ccc(C(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408639112 VFEGXXSOWNJENM-HIFRSBDPSA-N 455.423 1.911 5 40 JDBB CCN(C(=O)COC(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21978097 AAYRGDQNTTZCOL-VAWYXSNFSA-N 493.476 1.685 5 40 JDBB O=C1NCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164549 ZGOWIFULIRRVLQ-CZQLGGELSA-N 477.521 1.674 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c(C)c1 408654640 KROQQUJXRVLVPL-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=CC=NN21 253487955 UKGMDYUNJSMBBL-DVWBAYGPSA-N 474.429 1.963 5 40 JDBB CCCn1c(N)c(C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c(=O)n(C)c1=O 34876830 VHXREKINFBSZRA-UHFFFAOYSA-N 498.462 1.471 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)CC1 38828323 BSBBBLBDJOKOEU-HNNXBMFYSA-N 498.496 1.831 5 40 JDBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CCOCC1 9720976 GFRKGRSTGRJGPA-UHFFFAOYSA-N 477.499 1.851 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)c([N+](=O)[O-])c1 12660338 GWUWDJLWRPSZHT-DIKXUDHVSA-N 481.458 1.055 5 40 JDBB biogenic CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1[N+](=O)[O-] 8824018 DZPOUYXVJIVXIA-UHFFFAOYSA-N 475.483 1.095 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] 9215426 FWIBHNYYAPNPJL-GFCCVEGCSA-N 493.498 1.444 5 40 JDBB O=C1NCCN(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153074 BUYOVSLWAPTIKE-FQEVSTJZSA-N 451.483 1.274 5 40 JDBB Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 25720623 AWVJJDZHQMNFAX-LJQANCHMSA-N 458.496 1.542 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1Cl 408652679 GPRKOKGEBAZTGS-CYBMUJFWSA-N 460.830 1.923 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](c5cccc(=O)n5C4)[C@H]32)C1=O 8791575 QKJGBEJLTWICQQ-PSGMQZRDSA-N 477.477 1.342 5 40 JDBB biogenic COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3cccc(C)c3)C2)c1 408657878 PQDXLBIQIBVABA-HNNXBMFYSA-N 470.438 1.587 5 40 JDBB O=C(CN1C(=O)N/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O)Nc1ccc(N2CCOCC2)cc1 408962712 JNJJRVGSWSXTIH-BOPFTXTBSA-N 467.438 1.668 5 40 JDBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1 18156264 AASUAIKMWXKHMS-MOPGFXCFSA-N 452.471 1.518 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)CC1 22611894 WBYPLULGXPFEQA-IAGOWNOFSA-N 468.576 1.529 5 40 JDBB C[C@@H](NC(=O)[C@@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1 25556720 AJQRUCPHZDYOAY-HZPDHXFCSA-N 461.544 1.630 5 40 JDBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 19938270 FEPOOBWTOHFJEF-UHFFFAOYSA-N 462.528 1.629 5 40 JDBB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1 21540805 GVBAZDYVKPYNQU-KRWDZBQOSA-N 462.459 1.372 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 15952830 SFHGDCGOMVVLAV-UHFFFAOYSA-N 486.576 1.742 5 40 JDBB CS(=O)(=O)c1ccc(N2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)c([N+](=O)[O-])c1 23109682 XRZSOOHYKYLPGJ-UHFFFAOYSA-N 489.485 1.196 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c([N+](=O)[O-])c1 8927393 GWUWDJLWRPSZHT-BMGDNIKJSA-N 481.458 1.055 5 40 JDBB COc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 9372981 LDXRCEGDPXGLML-KRWDZBQOSA-N 451.457 1.259 5 40 JDBB Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])n1 9661690 NHMRDQLJHCOUIU-UHFFFAOYSA-N 470.891 1.990 5 40 JDBB CCOc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1 17027439 OSRVJYXTQCGHJM-IBGZPJMESA-N 465.466 1.597 5 40 JDBB CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(CN4CCC[C@H]4C(N)=O)c3)cc2[N+](=O)[O-])CC1 40158572 OILIIAILCDTKIR-QFIPXVFZSA-N 494.552 1.965 5 40 JDBB Cc1cccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1 138864476 YUYWLLPSUBGMDP-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222899556 JSQBJFBZFVDINE-INIZCTEOSA-N 492.554 1.575 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1 9714144 BHFCHYGMARSVRS-UHFFFAOYSA-N 463.468 1.720 5 40 JDBB CC[C@H](CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 16611335 JIEGANLYNLNVLF-CYBMUJFWSA-N 472.501 1.929 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 17282920 HNLIDPLDPWUPOG-QGZVFWFLSA-N 486.616 1.469 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Sc1nnc2ccccn12 23956793 RVVLDXGLABDCOA-UHFFFAOYSA-N 464.529 1.399 5 40 JDBB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC 9129960 LFQOCRJJODUTNH-QHCPKHFHSA-N 468.466 1.912 5 40 JDBB COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 104089718 MBEVKLJAOHQIFH-VYBLRCALSA-N 493.476 1.102 5 40 JDBB CN(CC(=O)Nc1cccc(F)c1)C(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 12523179 RNMRGANZVBHVIZ-UHFFFAOYSA-N 467.479 1.175 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4ccccc4)c3nc12 13655492 CGACUGPLNBQKHD-UHFFFAOYSA-N 472.549 1.547 5 40 JDBB COC(=O)CSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)s1 225231503 GJDUDJZIXGZSBI-UHFFFAOYSA-N 475.530 1.425 5 40 JDBB O=C(N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 22205130 TYFYVTPWPIXEAG-QPUJVOFHSA-N 475.694 1.706 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222419738 WDWZASIGPKCLGZ-MRXNPFEDSA-N 462.528 1.833 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc([N+](=O)[O-])c1 408655162 LCHVSNJIWOXXRK-LBPRGKRZSA-N 471.382 1.178 5 40 JDBB COc1ccccc1N1C[C@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)CC1=O 604404634 GJKIOUVDRQVWPC-HRCADAONSA-N 452.467 1.764 5 40 JDBB biogenic Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NC2CCCC2)CC1 8923952 WQVDIBWFSCSGIV-UHFFFAOYSA-N 453.517 1.906 5 40 JDBB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@@H]2c1ccc([N+](=O)[O-])cc1 20117131 GGPIWWUIMQJWBT-OKILXGFUSA-N 470.423 1.956 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 39969256 KYGUDUXVJXLRKX-UHFFFAOYSA-N 464.431 1.175 5 40 JDBB CCC[C@H](NC(C)=O)C(=O)N1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1 40156707 UBOUQMPJKOASHW-SFHVURJKSA-N 483.591 1.579 5 40 JDBB COC(=O)CSc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 225765433 OGZVBKXBYLINFY-UHFFFAOYSA-N 461.503 1.116 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 9426256 SUVMTDKQDXNCAK-GPINWOSQSA-N 450.787 1.514 5 40 JDBB O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 12554171 VBHHDLRYNBQCPE-UHFFFAOYSA-N 478.483 1.063 5 40 JDBB COC(=O)[C@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-] 16957679 LVEIKMXYLWMYPH-GFCCVEGCSA-N 454.395 1.379 5 40 JDBB O=C1N=c2ccccc2=C1NNc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 100492176 QPAXQDMKYSECAN-UHFFFAOYSA-N 471.882 1.934 5 40 JDBB C[C@H](NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1 9512115 NNTIBESQBOXMBZ-AWEZNQCLSA-N 464.500 1.360 5 40 JDBB Cc1ccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)c(Cl)c1 9634530 ZCZALODSNBJMAA-UHFFFAOYSA-N 456.864 1.599 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)s1 24843122 LVSPTXZDZKAWHE-UHFFFAOYSA-N 480.568 1.948 5 40 JDBB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 34800952 ITJWTNSWPRNTQS-HNNXBMFYSA-N 476.511 1.335 5 40 JDBB Cn1c(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 13511067 ROZCMOBXBAYXDM-UHFFFAOYSA-N 477.524 1.720 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 2332406 WZHVAVBGYXKKOW-UHFFFAOYSA-N 468.513 1.248 5 40 JDBB O=C1NCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164545 AMRAHKNDYNVQEW-YVWYTEFXSA-N 477.521 1.674 5 40 JDBB O=C([C@@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9319850 KWMNBVNITXXKQY-QGZVFWFLSA-N 485.444 1.992 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 16742326 MENLECWDYZXQMJ-UHFFFAOYSA-N 450.543 1.442 5 40 JDBB COC(=O)CN(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 13129658 XKWPDDKHHOSVGX-UHFFFAOYSA-N 451.457 1.714 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409330969 AXTWQGONDLJFDV-ITKAJJHTSA-N 464.814 1.904 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22375347 BYYZJALZDDJLAC-AWEZNQCLSA-N 469.541 1.950 5 40 JDBB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1cccc([N+](=O)[O-])c1 9381997 NYNWKBHXORYDEC-UHFFFAOYSA-N 479.478 1.874 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 408658379 RFOHUXFQUZXWQB-CQSZACIVSA-N 470.438 1.587 5 40 JDBB C[C@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1 97527636 VIVWGEJMPLTBKH-IRXDYDNUSA-N 469.608 1.831 5 40 JDBB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8687792 DWGXAEAVKQFLCC-UHFFFAOYSA-N 476.511 1.705 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c1 408650071 AKUBCVBNXLBUCI-HNNXBMFYSA-N 470.438 1.587 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 16742324 ZYTWTDRPEGMFIL-UHFFFAOYSA-N 462.510 1.292 5 40 JDBB O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 20508231 QGXQAEVRLWIZNZ-UHFFFAOYSA-N 470.485 1.588 5 40 JDBB CCn1c(=O)c(C)nc2cc(C(=O)NCCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])ccc21 21962309 KYRUCHVRCYQASW-UHFFFAOYSA-N 473.511 1.878 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1[N+](=O)[O-] 32727685 YZNGTFSWIXTYNJ-UHFFFAOYSA-N 473.467 1.800 5 40 JDBB COc1ccc([C@@H]2OC[C@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1 77311759 HOEPAZQRIWDZCE-JOLMYRCBSA-N 460.439 1.687 5 40 JDBB in-vitro COc1ccc(S(=O)(=O)N2CCN(CC(=O)NCCOc3ccccc3)CC2)cc1[N+](=O)[O-] 23324083 XDGAUALMLUBUSA-UHFFFAOYSA-N 478.527 1.105 5 40 JDBB COc1ccc(OC)c2c1CN(c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)C[C@@H]2O 23042820 IDHPPQUAULXNOQ-KRWDZBQOSA-N 479.511 1.687 5 40 JDBB COC[C@@H](C)NS(=O)(=O)c1ccc(N2CCN(c3nc(C)cs3)CC2)c([N+](=O)[O-])c1 32823946 XVSNGNIQILSOQI-CYBMUJFWSA-N 455.562 2.000 5 40 JDBB CSc1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 9512135 XRMSHFZIVFUEQS-UHFFFAOYSA-N 482.540 1.843 5 40 JDBB O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1(N2CCOCC2)CCCCC1 12878168 LTZRQBMKWGELNY-UHFFFAOYSA-N 496.948 1.673 5 40 JDBB CS(=O)(=O)N1CCC(NC(=O)N2CCC(C(=O)OCc3ccccc3[N+](=O)[O-])CC2)CC1 40119833 MFJDVLIDQARFJL-UHFFFAOYSA-N 468.532 1.484 5 40 JDBB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc1 9615168 NVUOXBKLOCUKQL-KRWDZBQOSA-N 486.510 1.926 5 40 JDBB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1 39969233 OUBNWZPGSUVWCL-UHFFFAOYSA-N 490.494 1.435 5 40 JDBB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 100895661 HOZXGRGHOSWJSW-PJBKAMTFSA-N 467.459 1.473 5 40 JDBB C[C@@H](NC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1 9339517 MCLNLPVSWFDFKH-SNVBAGLBSA-N 463.501 1.408 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12 9109844 KSHKRBZNNBNCMD-XCLNPWKQSA-N 460.402 1.920 5 40 JDBB O=C(CNCCCN1CCOCC1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 4983425 SWPIYFIEBGELQK-UHFFFAOYSA-N 462.528 1.678 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)C2)cc1[N+](=O)[O-] 9850725 SBOVGPRSUQWBJM-UHFFFAOYSA-N 470.485 1.773 5 40 JDBB O=C1N=C(O)C2(C(=O)N1)[C@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@H]2c1cccc([N+](=O)[O-])c1 3217499 SMMMNTDCNCYPPT-KBPBESRZSA-N 454.355 1.791 5 40 JDBB CCOC(=O)C1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 24838426 MAMWPLRRENSCCU-OAHLLOKOSA-N 463.487 1.778 5 40 JDBB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CC[N+](C)([O-])CC4)ccc3OCC)nc12 43201726 JQGFLCMKCZPSEC-UHFFFAOYSA-N 490.586 1.624 5 40 JDBB in-vitro O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@H](O)CN(CCO)Cc1ccccc1 9550274 YZHVUMWALPIBOQ-LJQANCHMSA-N 479.555 1.614 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 10330231 UPJILYKSLQZTPN-UHFFFAOYSA-N 470.529 1.704 5 40 JDBB Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC([N+](=O)[O-])(C3)C2)cc1 19905329 GJIZGGOYXARLGW-UHFFFAOYSA-N 480.568 1.245 5 40 JDBB C[C@@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3314942 ZMCGBCXYLRRARB-DIFFPNOSSA-N 486.886 1.886 5 40 JDBB CCCCN(C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1c(N)n(CCC)c(=O)[nH]c1=O 9352497 KAPBUZMFUGWNQV-UHFFFAOYSA-N 493.542 1.906 5 40 JDBB Cc1c([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1[N+](=O)[O-] 15391620 WWCUKCZXFGSMJN-UHFFFAOYSA-N 477.503 1.713 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@H]23)c([N+](=O)[O-])c1 16040184 GWUWDJLWRPSZHT-SEFVSHJNSA-N 481.458 1.055 5 40 JDBB biogenic CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222613182 JPCMFRUQWWKXKM-CQSZACIVSA-N 496.517 1.672 5 40 JDBB COCCNC(=S)NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-] 9631560 NXVYEQFKXFPZOM-UHFFFAOYSA-N 469.501 1.531 5 40 JDBB C[N@@+]([O-])(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 1776008901 AYRPGSAYHYJPGA-QFIPXVFZSA-N 457.574 1.996 5 40 JDBB in-vitro Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2cc([N+](=O)[O-])ccc21 11726404 DWTAEDYKLFFHDK-FMQUCBEESA-N 462.509 1.910 5 40 JDBB COC(=O)Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21 100876588 KSYFJSGLANZVJK-ZPHPHTNESA-N 450.454 1.173 5 40 JDBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)N2CCN(C)CC2)n1C 409135805 SKGDTMRQLMKLMF-GOSISDBHSA-N 475.575 1.717 5 40 JDBB C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 5707447 NLHMYSNTLSQYTQ-JHJVBQTASA-N 451.480 1.456 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 8687935 NQWTWJDBOYIQMS-UHFFFAOYSA-N 470.891 1.774 5 40 JDBB O=C1NCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14607226 WDZBQWQHIALQSZ-FQEVSTJZSA-N 485.928 1.928 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccccc1Cl 408655192 LJNOLBZIRNINJV-LBPRGKRZSA-N 460.830 1.923 5 40 JDBB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1OC 12071839 GJBZIOMBOAIEEU-UHFFFAOYSA-N 478.465 1.997 5 40 JDBB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 17121425 MKOZHOHSCPWCCM-UHFFFAOYSA-N 462.528 1.794 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222847585 SNVVWBINZKVSST-OAHLLOKOSA-N 478.527 1.533 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1C 408666176 SKKINRCZRUTLSS-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(=O)c2ccccc2OC)c([N+](=O)[O-])c1 13000230 QTXDQZRJYGBRTI-UHFFFAOYSA-N 465.484 1.969 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1 408654581 KJYAESSMFVIHGV-CYBMUJFWSA-N 490.856 1.932 5 40 JDBB Cc1c(NS(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 9612798 MNEJDECRTZDHOQ-UHFFFAOYSA-N 486.554 1.945 5 40 JDBB O=C(c1ccccc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9127977 VZPGNDGDRAIZFH-UHFFFAOYSA-N 460.512 1.578 5 40 JDBB COCCNC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 10326095 ABBDFMVMNCJACT-UHFFFAOYSA-N 464.500 1.684 5 40 JDBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O 409221020 JIWWSVNWCILRPV-AQTBWJFISA-N 481.465 1.971 5 40 JDBB COC(=O)[C@@H](C)NC(=O)c1c2nc3c(C(=O)N[C@H](C)C(=O)OC)ccc(C)c3oc-2c(C)c(=O)c1N 5496137 SOKUHRMIFLQIOP-VXGBXAGGSA-N 498.492 1.074 5 40 JDBB Cc1ccc(NC(=O)CNc2cc([N+](=O)[O-])ccc2NCCO)cc1S(=O)(=O)N(C)C 9322635 PECXINGKEUCVRU-UHFFFAOYSA-N 451.505 1.608 5 40 JDBB C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 29851880 RTBOOKWHFYPTNQ-HIFRSBDPSA-N 478.493 1.770 5 40 JDBB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 40151230 AYNARRDZWPWWPO-GOSISDBHSA-N 488.588 1.022 5 40 JDBB O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 46555878 VXJNTJQGBMGWTE-KRWDZBQOSA-N 478.596 1.994 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NC[C@H]4CCCO4)c(=N)n3CCCn3ccnc3)c(=O)n2c1 2701716 MXOZTKHOWYJJRO-QGZVFWFLSA-N 461.526 1.633 5 40 JDBB Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 14015267 JQLBGCXDIXAPIO-UHFFFAOYSA-N 487.446 1.814 5 40 JDBB COc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] 39995749 FHDXUBCVMMIMLH-MRXNPFEDSA-N 470.482 1.614 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1[N+](=O)[O-] 9550753 QFZFMLIEANMFDN-CHWSQXEVSA-N 459.546 1.643 5 40 JDBB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 10039942 ZLNJHPSICBCPQE-UHFFFAOYSA-N 463.468 1.032 5 40 JDBB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2 101468601 KUKSUPNXWXXGPJ-YUOVDFJASA-N 490.582 1.903 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 20455360 BPPYWYIGHZUSQB-UHFFFAOYSA-N 471.513 1.566 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccccc4O)CC3)c([N+](=O)[O-])c2)CC1 34864533 WZQCPYUVPQREPF-UHFFFAOYSA-N 461.544 1.563 5 40 JDBB C[C@@H](CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100011204 FVIOCIPFGSXASO-VIFPVBQESA-N 462.331 1.868 5 40 JDBB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1 8927539 ZOTXLIUVFUCZKL-OAHLLOKOSA-N 471.422 1.531 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)CN1C(=O)C(C)(C)N=C1O)S(=O)(=O)c1ccccc1 9353769 SGQFOUSLAFTZRW-HNNXBMFYSA-N 492.510 1.694 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 39944753 BEUISCKWILNFIL-UJMXGEILSA-N 469.399 1.057 5 40 JDBB biogenic Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1 138992620 OSFKGIOBZPQALF-INIZCTEOSA-N 454.439 1.887 5 40 JDBB O=C(NCCO)C1CCN(C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)CC1 199404470 RQWVWZKBVWSGME-IBGZPJMESA-N 490.900 1.181 5 40 JDBB COCCN(C(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994534 LNWWTDHDLSABLQ-UHFFFAOYSA-N 474.518 1.576 5 40 JDBB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8826364 MIYKDYSQKCZHID-LJQANCHMSA-N 455.467 1.905 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3cccc(C)c3)CC2)cc1[N+](=O)[O-] 12732475 ZLWWQSNRWMIIEP-UHFFFAOYSA-N 490.538 1.565 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C[C@@H](O)c2ccc(F)cc2)CC1 32900826 NNQJXYLLQJZNMO-JOCHJYFZSA-N 494.545 1.610 5 40 JDBB O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 59453812 XQBRVOGVTCYTLK-AWEZNQCLSA-N 472.479 1.620 5 40 JDBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)N1CCOCC1 106695078 ZJFYFYCZEREWIH-ATVHPVEESA-N 462.484 1.327 5 40 JDBB N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1C[C@@H]1CCCO1 101038324 JXYZTYFGUPFAAS-INIZCTEOSA-N 473.489 1.966 5 40 JDBB CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCN(C)C)cc3[N+](=O)[O-])CC2)cc1 9130557 NPHMBLQOWYMFTC-UHFFFAOYSA-N 475.571 1.964 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)CC1 38828265 FHOIODFNDPVJIX-CYBMUJFWSA-N 484.469 1.522 5 40 JDBB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408663566 PZIGPATYALIWEH-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB Nc1cc(=O)[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1 10861756 YZKHNIWHBQMGJM-UHFFFAOYSA-N 468.498 1.280 5 40 JDBB O=C(c1ccco1)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1 9426412 RDZWUVXTELEXIE-UHFFFAOYSA-N 476.511 1.573 5 40 JDBB CC(C)C[C@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O 13061672 QZFYZSRHSVCNDY-IBGZPJMESA-N 453.521 1.215 5 40 JDBB COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1[N+](=O)[O-] 9244500 YYNVALUICGDYNN-UHFFFAOYSA-N 493.494 1.728 5 40 JDBB O=C(N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 22205127 TYFYVTPWPIXEAG-UFBFGSQYSA-N 475.694 1.706 5 40 JDBB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2 25980418 KUKSUPNXWXXGPJ-WVKNIADZSA-N 490.582 1.903 5 40 JDBB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 408622705 QPWGNKFIFNVSAM-UHFFFAOYSA-N 497.482 1.812 5 40 JDBB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 225336452 YIKLUPAXARAMOJ-JTQLQIEISA-N 489.557 1.813 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)c1 408651303 DCNDIFIAMKSGFU-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409330961 AXTWQGONDLJFDV-IONDEXAJSA-N 464.814 1.904 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)cc1[N+](=O)[O-] 4900618 WSLYAKHQTAEGRG-UHFFFAOYSA-N 484.512 1.815 5 40 JDBB CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c(=O)n2Cc1ccccc1 9519990 NQENESZZCKCGFD-UHFFFAOYSA-N 478.465 1.983 5 40 JDBB CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(CC)c([N+](=O)[O-])c1)n2CCN1CCOCC1 25462935 VYIJCVAQBBPQBQ-UHFFFAOYSA-N 456.503 1.766 5 40 JDBB O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12523042 GKVWCMHWJGRXPW-UHFFFAOYSA-N 478.502 1.717 5 40 JDBB CC(=O)c1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1 9634620 OSKGAHATPMHDET-UHFFFAOYSA-N 478.483 1.324 5 40 JDBB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408657885 PQRHQOZDLPTAAK-OAHLLOKOSA-N 468.422 1.473 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2c[nH]c3ccccc23)cc1[N+](=O)[O-] 9492788 VUFOWKZPODKJGR-UHFFFAOYSA-N 460.468 1.847 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22375341 BYYZJALZDDJLAC-CQSZACIVSA-N 469.541 1.950 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)c(=N)n(CCN4CCOCC4)c3nc12 3427196 WMXYKWGSFXFSSR-UHFFFAOYSA-N 450.543 1.395 5 40 JDBB CC1=C[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2C[C@@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 102533829 XNAADNRLVTZLRZ-ZCNNSNEGSA-N 475.461 1.992 5 40 JDBB COc1ccccc1OCCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223882141 TWTLSZQTPFAPSG-UHFFFAOYSA-N 453.473 1.573 5 40 JDBB COc1ccc(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1 30756676 WXJNFEZNGQQNSU-UHFFFAOYSA-N 471.513 1.566 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1 30928684 FSYUIOZLKGKRIY-UHFFFAOYSA-N 486.506 1.703 5 40 JDBB CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 33681883 RWGMMJZOUYHWHT-JMIFQINSSA-N 451.432 1.046 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224555722 WXJBSPZARIVZKA-UHFFFAOYSA-N 492.554 1.518 5 40 JDBB CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O 100743097 KOOCUIVPYQKONI-ROUUACIJSA-N 493.520 1.455 5 40 JDBB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 225336413 YIKLUPAXARAMOJ-SNVBAGLBSA-N 489.557 1.813 5 40 JDBB Cn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nnc1C(F)(F)F 9127532 OYQPZKOVYHIXAL-UHFFFAOYSA-N 453.424 1.914 5 40 JDBB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)cc1[N+](=O)[O-] 8720284 XTTYWVGCJKDTDN-UHFFFAOYSA-N 496.567 1.858 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 9359508 SDBUTYOFVWEMJA-GDEXEMPNSA-N 497.895 1.747 5 40 JDBB CCn1c(N2CCN(C(=O)c3c([N+](=O)[O-])c(C)nn3C)CC2)nc2cc3c(cc2c1=O)OCCO3 28558577 VTGRQLUXMUPMSY-UHFFFAOYSA-N 483.485 1.100 5 40 JDBB COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1S(N)(=O)=O 9509231 FJVILZQEWYWREL-UHFFFAOYSA-N 492.919 1.211 5 40 JDBB O=C1N=c2ccc(F)cc2=C1NNc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-] 9662586 VWKUSQRBBSUHMU-UHFFFAOYSA-N 499.436 1.118 5 40 JDBB COc1cccc(-n2nnc3c(N4CCN(C(=O)c5ccc([N+](=O)[O-])o5)CC4)ncnc32)c1 10256455 UDKBNNSLCVQOHS-UHFFFAOYSA-N 450.415 1.683 5 40 JDBB COc1ccc(OC)c(C[C@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)c1 13564886 MYZQLHWZSPVKQW-IBGZPJMESA-N 471.514 1.839 5 40 JDBB COc1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)c([N+](=O)[O-])cc1OC 58314610 XEQNNUYMIGDEDK-UHFFFAOYSA-N 453.455 1.807 5 40 JDBB CC[C@H](C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 9121303 HQFWUOOOGFNNLE-DOTOQJQBSA-N 483.543 1.402 5 40 JDBB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1 13007001 MDLQGKWYZFDRBX-UHFFFAOYSA-N 486.510 1.721 5 40 JDBB COCCCNC(=O)C1CCN(C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1 199421733 WYMFYMUGXMSOJX-OAQYLSRUSA-N 484.509 1.572 5 40 JDBB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222902884 OQGUYFGRHVVWMO-QGZVFWFLSA-N 476.555 1.875 5 40 JDBB COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 6088712 AWOANTWHVFUVBL-UHFFFAOYSA-N 478.483 1.378 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] 9215425 FWIBHNYYAPNPJL-LBPRGKRZSA-N 493.498 1.444 5 40 JDBB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1OC 13856698 ZAAMKDINVZFZKJ-HNNXBMFYSA-N 471.422 1.531 5 40 JDBB COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccccc2Cl)c([N+](=O)[O-])c1 16215652 LTNLDLZQRXFFDR-UHFFFAOYSA-N 471.875 1.395 5 40 JDBB COc1ccccc1N1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 16973505 HFAVHOYGSHTYTM-UHFFFAOYSA-N 484.556 1.034 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c(OC)c1 408670982 XWRZJUCDUVEGQN-CYBMUJFWSA-N 486.437 1.287 5 40 JDBB CNc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1[N+](=O)[O-] 13039208 RWQCOAIRTOFBSX-UHFFFAOYSA-N 489.558 1.176 5 40 JDBB Cc1cccc([N+](=O)[O-])c1C(=O)O[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32850575 AVRKZJJMWDXQMU-MRXNPFEDSA-N 461.496 1.982 5 40 JDBB Cc1nnc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)s1 8824780 HDNGUJQTOUHFBY-UHFFFAOYSA-N 496.571 1.631 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1[N+](=O)[O-] 8826489 OXTFKZCVCPXLSY-UHFFFAOYSA-N 474.854 1.889 5 40 JDBB O=C([C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9319851 KWMNBVNITXXKQY-KRWDZBQOSA-N 485.444 1.992 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225426317 CHMMWQJHCMOMLM-AWEZNQCLSA-N 466.491 1.663 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc([N+](=O)[O-])c1 408650144 ATESINGWYZYDNB-CYBMUJFWSA-N 471.382 1.178 5 40 JDBB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408655171 LEQBVJSSBWMQLR-INIZCTEOSA-N 468.422 1.473 5 40 JDBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2C1 408734364 FWHWJBPVEMTDQR-ACAGNQJTSA-N 468.285 1.585 5 40 JDBB CS(=O)(=O)c1ccc(S(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1 2685198 CZYZCSCXIXQARI-UHFFFAOYSA-N 467.525 1.121 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CCN4CCOCC4)c3nc12 9434327 AAWNZEPIQIBTFZ-UHFFFAOYSA-N 473.537 1.094 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NC[C@H]4CCCO4)c(=N)n(CCCn4ccnc4)c3nc12 100848242 DBTGBRCGKDRIGB-QGZVFWFLSA-N 461.526 1.633 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225431018 HOSVLJCLUYOUBV-OAHLLOKOSA-N 480.518 1.972 5 40 JDBB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc([N+](=O)[O-])o3)c2=O)=N[C@H]1c1ccc([N+](=O)[O-])o1 408731672 OSVWFCAIVNRMRS-RCLKMUNOSA-N 474.407 1.910 5 40 JDBB COc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1 12621126 LDXRCEGDPXGLML-QGZVFWFLSA-N 451.457 1.259 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4823991 OYJPBOWPUKMYRC-LLVBAIKDSA-N 494.453 1.040 5 40 JDBB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccc([N+](=O)[O-])s1 9562401 XMOZSAUBPPIFDO-UHFFFAOYSA-N 482.540 1.766 5 40 JDBB O=C1NCCN(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153069 BUYOVSLWAPTIKE-HXUWFJFHSA-N 451.483 1.274 5 40 JDBB COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)[C@@H]1c1ccccc1[N+](=O)[O-] 84759364 ODVDIRMTZXLSKT-MZCHELMPSA-N 460.439 1.073 5 40 JDBB in-man Cc1ccc(C)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 9491666 RPOPAVVMZCXBKW-UHFFFAOYSA-N 491.522 1.753 5 40 JDBB CN1CCN(CCCNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 22913959 OMXBFURLYXIWDZ-UHFFFAOYSA-N 475.571 1.544 5 40 JDBB CN1C(=O)C(=C(c2ccccc2[N+](=O)[O-])c2c(O)n(C)c(=S)n(C)c2=O)C(=O)N(C)C1=S 409095581 IIXNRJOGIQFYNH-UHFFFAOYSA-N 475.508 1.084 5 40 JDBB C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3296190 XRDABBPERIGOTE-SNVBAGLBSA-N 480.480 1.876 5 40 JDBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(S(=O)(=O)NCCO)cc1 95470925 GHRWOJWIXODWKQ-UHFFFAOYSA-N 486.418 1.727 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)c1 408650113 AOKWDEUTGLTDAC-CYBMUJFWSA-N 486.437 1.287 5 40 JDBB CC(C)CCN1C(=O)C[C@@H](N2CCN(c3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])CC2)C1=O 96924937 YGAKCVXVVQSGPU-GOSISDBHSA-N 452.533 1.294 5 40 JDBB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222801221 LRJOBCRKHMCOFL-HNNXBMFYSA-N 478.527 1.533 5 40 JDBB COc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408639115 VFEGXXSOWNJENM-ZFWWWQNUSA-N 455.423 1.911 5 40 JDBB O=[N+]([O-])c1ccc(CNCCN(Cc2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1 575420026 DIIVTSLCTYZWGA-WOJBJXKFSA-N 464.500 1.253 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(C)(=O)=O 225034668 AOLDRXBEVSZZGC-UHFFFAOYSA-N 466.497 1.922 5 40 JDBB Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 3362406 OHUHXONAFQGLPI-LLVKDONJSA-N 471.538 1.971 5 40 JDBB CCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cnn1-c1ccccn1 32913279 MEPANQGZTZIRPF-UHFFFAOYSA-N 470.511 1.885 5 40 JDBB O=C1NCCN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164554 ZGOWIFULIRRVLQ-DGSRBQDKSA-N 477.521 1.674 5 40 JDBB O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 12648417 DPVISVOTCGPTKD-UXHICEINSA-N 463.512 1.594 5 40 JDBB O=C1C[C@H](N(O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C(=O)N1c1ccc([N+](=O)[O-])cc1 13751232 ABIFKDSUJASUPF-HOTGVXAUSA-N 469.366 1.158 5 40 JDBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 409150948 FIPJLJIGGJXKSU-QGZVFWFLSA-N 461.548 1.706 5 40 JDBB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1 4065527 ZBOLCAFCGBXPCF-DNVCBOLYSA-N 486.481 1.703 5 40 JDBB Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])n1 2619739 ZMIOJBDLDMBTHG-UHFFFAOYSA-N 454.892 1.864 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 62644316 CWLDAWZEBDGJJT-UHFFFAOYSA-N 490.538 1.667 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1[N+](=O)[O-] 8826474 GLYCLYWNNXGDFE-UHFFFAOYSA-N 460.827 1.430 5 40 JDBB Cn1cnnc1Sc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 8881615 KIRYXHGHFRSJBT-HUUCEWRRSA-N 481.556 1.683 5 40 JDBB O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C(=O)N1c1ccc([N+](=O)[O-])cc1 101030282 ABIFKDSUJASUPF-HZPDHXFCSA-N 469.366 1.158 5 40 JDBB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 520722476 BZYTXNQARKVBJR-HXUWFJFHSA-N 473.511 1.218 5 40 JDBB COc1ccc(N2C[C@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)CC2=O)cc1 1547205962 DLUQUCZBDJXNKO-OWCLPIDISA-N 452.467 1.764 5 40 JDBB biogenic COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1 36403787 CUIJFHCNNUDIHZ-UHFFFAOYSA-N 452.464 1.688 5 40 JDBB Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(O)c([N+](=O)[O-])c1 409145542 ISQNOEBFZOYQMZ-UHFFFAOYSA-N 487.454 1.998 5 40 JDBB O=C(NCCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1 40156126 KYJFXOQWROPHKS-UHFFFAOYSA-N 491.482 1.021 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12 103529953 UKGMDYUNJSMBBL-OTNPHJDUSA-N 474.429 1.963 5 40 JDBB Cn1c(=O)n(C)c2cc(N3CCOCC3)c(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc21 408527279 DFBUTAFHBOSFOV-UHFFFAOYSA-N 456.415 1.782 5 40 JDBB Cc1ccc(N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2197539 OEYGMMFTHQSLJB-KRWDZBQOSA-N 476.511 1.790 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225428856 ZPCUWFXNTOLLRP-AWEZNQCLSA-N 496.517 1.672 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 9339472 VPVWPWQEJGHOJB-UHFFFAOYSA-N 494.570 1.791 5 40 JDBB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2nc1O 102965407 QABVQTDKFADLBH-CQSZACIVSA-N 472.797 1.931 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 224301997 LJJYCCUJHJYKLM-UHFFFAOYSA-N 455.514 1.737 5 40 JDBB O=C(O)c1ccc(-n2nc(O)c3cc4c(O)nn(-c5ccc(C(=O)O)cc5)c(=O)c4cc3c2=O)cc1 1554503204 OTDQKUVSLRRUGQ-UHFFFAOYSA-N 486.396 1.892 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 8738899 ILJYBOOYGRDODX-LJDSDSDDSA-N 469.399 1.057 5 40 JDBB Cc1nn(CCS(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c(C)c1[N+](=O)[O-] 23058227 DIUBIJAVUWMWIV-CYBMUJFWSA-N 478.531 1.434 5 40 JDBB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 9639537 YDUGADGZZRKYSH-UHFFFAOYSA-N 450.473 1.612 5 40 JDBB O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14229441 YYBPUGCFTVPGDU-UHFFFAOYSA-N 460.390 1.449 5 40 JDBB COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 17211593 NOXQZKBPFDABGM-NSHDSACASA-N 469.366 1.279 5 40 JDBB CCn1c(=O)c(C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(N)n(Cc2ccccc2)c1=O 36748815 BZQUPMMXTPHKSF-UHFFFAOYSA-N 492.536 1.574 5 40 JDBB Cc1nn(Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4cnn(C)c4)CC3)cc2)c(C)c1[N+](=O)[O-] 2805227 ZCGFYDWUVOEKND-UHFFFAOYSA-N 487.542 1.337 5 40 JDBB Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)cc1 138992502 OSFKGIOBZPQALF-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1cc([N+](=O)[O-])ccc1F 2630030 IKMPKKFLYLISHG-FPYGCLRLSA-N 493.469 1.950 5 40 JDBB O=C1COc2ccc(C(=O)COC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2N1 3331772 GEDOSHYIPYZNSH-UHFFFAOYSA-N 453.363 1.338 5 40 JDBB O=C1N=C(O)C2(C(=O)N1)[C@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@H]2c1ccc([N+](=O)[O-])cc1 20117134 GGPIWWUIMQJWBT-KBPBESRZSA-N 470.423 1.956 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 39969251 ANVHUPZUZRRJOD-UHFFFAOYSA-N 486.915 1.751 5 40 JDBB O=c1c(I)c(O)[nH]c2ccc3[nH]c(O)c(I)c(=O)c3c12 16430924 DJBIWIBOBLCKCG-UHFFFAOYSA-N 495.998 1.990 5 40 JDBB COC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 9703889 JUYRXPUNSPSYTF-UHFFFAOYSA-N 495.466 1.484 5 40 JDBB C[N+](C)(C)CCNS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCC[N+](C)(C)C)cc2)cc1 31623448 MSATXFBHQVVODW-UHFFFAOYSA-N 484.688 1.323 5 40 JDBB CC1=C[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C[C@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 253592589 XNAADNRLVTZLRZ-SLFFLAALSA-N 475.461 1.992 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3ccsc3)N(C)C)CC2)cc1[N+](=O)[O-] 32803440 OUNALVNHWBPWPK-SFHVURJKSA-N 497.599 1.984 5 40 JDBB CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1 15934938 REGYMXFIXYDGHF-UHFFFAOYSA-N 453.473 1.131 5 40 JDBB CC[C@@H](CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 16611333 JIEGANLYNLNVLF-ZDUSSCGKSA-N 472.501 1.929 5 40 JDBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccc2c(c1)OCO2 31937046 NNQCLUMTTFEVKW-QYQHSDTDSA-N 490.472 1.942 5 40 JDBB COc1cc2nc(C)n(CC(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c(=O)c2cc1OC 604405533 PPLPWUATYKFQOK-GJZGRUSLSA-N 495.492 1.438 5 40 JDBB biogenic CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-] 9716170 TYXHWHGXDYLLKG-UHFFFAOYSA-N 471.879 1.169 5 40 JDBB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 138616516 YJDKTIXMUCECBH-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223394319 GWEUUVTXMPLDHI-FQEVSTJZSA-N 492.554 1.923 5 40 JDBB Nc1nnc2nc(CC(=O)c3ccccc3[N+](=O)[O-])c(CC(=O)c3ccccc3[N+](=O)[O-])nn12 8655115 YLIBEUVTLBFICU-UHFFFAOYSA-N 462.382 1.769 5 40 JDBB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 9635494 KEVIKEVZEZIAIB-UHFFFAOYSA-N 472.454 1.166 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225431058 HOSVLJCLUYOUBV-HNNXBMFYSA-N 480.518 1.972 5 40 JDBB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408657894 PSUZKTDEDJERDU-MRXNPFEDSA-N 454.439 1.832 5 40 JDBB COc1cc(OC)cc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 9509967 ABDXADLGAICZBS-LBPRGKRZSA-N 461.427 1.921 5 40 JDBB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9670021 MBVFNRGBLPLTOI-UHFFFAOYSA-N 462.484 1.374 5 40 JDBB CN1CCCN(C(=O)c2ccccc2NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 58134593 GGADYZMNSKHQJR-UHFFFAOYSA-N 467.482 1.737 5 40 JDBB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n12 100647061 DFOBXCXKNQINJN-DURKPXIESA-N 451.460 1.767 5 40 JDBB O=C(CNc1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 9220776 XVOJOQAEEVWPLG-UHFFFAOYSA-N 479.515 1.071 5 40 JDBB COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1 17015692 UMWHGVICHIMKDE-SFHVURJKSA-N 451.439 1.207 5 40 JDBB C[C@H](NC(=O)[C@H](C)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(S(N)(=O)=O)cc1 25556731 AJQRUCPHZDYOAY-HOTGVXAUSA-N 461.544 1.630 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222378397 NWXPOSISYWJOJU-INIZCTEOSA-N 492.554 1.841 5 40 JDBB C[C@@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)Nc1ccc(S(N)(=O)=O)cc1 9053578 ZHOIJKNIHOUXKZ-CYBMUJFWSA-N 498.539 1.433 5 40 JDBB N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1C[C@H]1CCCO1 101038325 JXYZTYFGUPFAAS-MRXNPFEDSA-N 473.489 1.966 5 40 JDBB CCN(CC(=O)NC)C(=O)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 32018395 ZFWHFHSEDHMPPO-UHFFFAOYSA-N 450.473 1.612 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222374443 WEUWEJJTKMBBSH-MRXNPFEDSA-N 462.528 1.833 5 40 JDBB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c(OC)c1 12071838 XWSHBYYQOYMQPW-UHFFFAOYSA-N 478.465 1.997 5 40 JDBB CS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2)c([N+](=O)[O-])c1 9891013 HEDIOOSSSVUZSD-UHFFFAOYSA-N 464.544 1.296 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(Cn3ncc(Cl)c(Cl)c3=O)CC2)cc1[N+](=O)[O-] 18897110 IFOSSAQTVPBQKN-UHFFFAOYSA-N 478.314 1.431 5 40 JDBB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408652644 GITGSRMDYXWNIK-HNNXBMFYSA-N 470.438 1.669 5 40 JDBB O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3433150 WXGBLJDSWBRCEV-UHFFFAOYSA-N 457.468 1.728 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222469790 STCFKAOYSBWYCT-INIZCTEOSA-N 492.554 1.841 5 40 JDBB C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1 4065523 ZBOLCAFCGBXPCF-BEFAXECRSA-N 486.481 1.703 5 40 JDBB O=C(NCCN1CCCC1=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 1547138963 XPCLZABPRAQSLL-VSTWWDQDSA-N 491.548 1.660 5 40 JDBB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1[N+](=O)[O-] 9662702 XMRLKQXCHXFUMP-UHFFFAOYSA-N 477.495 1.730 5 40 JDBB CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)N1C 3190060 GBWBPBIQHKBUHK-UHFFFAOYSA-N 451.871 1.936 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)CC(=O)N3)CC1 38828222 RKDZOWRATXGZRK-OAHLLOKOSA-N 484.469 1.522 5 40 JDBB O=C(NCCOc1ccccc1F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 12870250 LUAKEKHEBNSLLA-UHFFFAOYSA-N 452.464 1.829 5 40 JDBB CCOC(=O)C1=C(C)n2c(s/c(=C/c3ccc([N+](=O)[O-])o3)c2=O)=N[C@@H]1c1ccc([N+](=O)[O-])o1 408731671 OSVWFCAIVNRMRS-OQRGYWNNSA-N 474.407 1.910 5 40 JDBB O=C(NC1CCC(O)CC1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 9206917 AHWSVERAPDVXRE-UHFFFAOYSA-N 496.586 1.252 5 40 JDBB CC(C)NS(=O)(=O)c1ccc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c([N+](=O)[O-])c1 15143808 DYUUSESZVRDXOZ-UHFFFAOYSA-N 492.583 1.673 5 40 JDBB COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] 248106955 MBEVKLJAOHQIFH-XBZSQVPCSA-N 493.476 1.102 5 40 JDBB CC[C@H](C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 9121307 HQFWUOOOGFNNLE-RDJZCZTQSA-N 483.543 1.402 5 40 JDBB CCOC(=O)C1CCN(C[C@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 10021916 CQVOEWUOQJOJJR-KRWDZBQOSA-N 485.559 1.394 5 40 JDBB O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 888088477 BLOPWXGAZXJJSN-QLFBSQMISA-N 462.466 1.632 5 40 JDBB COC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S1(=O)=O 36231198 XFDBQRPYNNBGRW-XMTFNYHQSA-N 493.450 1.387 5 40 JDBB CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)[C@H]1CCS(=O)(=O)C1 9511999 DTIAMOJXTOGUPU-INIZCTEOSA-N 453.517 1.778 5 40 JDBB O=C1C[C@@H](N(O)[C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)C(=O)N1c1ccccc1[N+](=O)[O-] 101029167 NJSBGLCEGYQYBE-HZPDHXFCSA-N 469.366 1.158 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1 408659946 UASJDDCSNZHWEW-CYBMUJFWSA-N 460.830 1.923 5 40 JDBB O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 12289038 XTSMALVKZXURGM-QMMMGPOBSA-N 462.449 1.284 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C1=O 19931811 YPKAFVXLYXTZST-HXUWFJFHSA-N 463.494 1.879 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3ccsc3)N(C)C)CC2)cc1[N+](=O)[O-] 32803438 OUNALVNHWBPWPK-GOSISDBHSA-N 497.599 1.984 5 40 JDBB C[C@H](CN1c2ccccc2Sc2ccccc21)[N+](C)(C)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 77312616 ABNKYMDJQOWLOF-RXTPKNETSA-O 461.560 1.646 5 40 JDBB in-vitro CN(Cc1cccs1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 9127785 OPGAMBBOBNDXQZ-UHFFFAOYSA-N 455.514 1.715 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1 15712345 BLYGFRLTABJXSY-UHFFFAOYSA-N 456.484 1.631 5 40 JDBB Cc1cc(NC(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)no1 11758242 OQQRPJSWBUXIAS-UHFFFAOYSA-N 483.466 1.630 5 40 JDBB COCCCNC(=O)C1CCN(C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1 199421747 WYMFYMUGXMSOJX-NRFANRHFSA-N 484.509 1.572 5 40 JDBB O=C1C[C@H](N(O)[C@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)C(=O)N1c1ccccc1[N+](=O)[O-] 13751029 NJSBGLCEGYQYBE-HOTGVXAUSA-N 469.366 1.158 5 40 JDBB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222946554 YNCXVGJDUXHLTL-GOSISDBHSA-N 492.554 1.923 5 40 JDBB O=C(CN1C(=O)S/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)C1=O)N1CCOCC1 409129870 VICVQOJXKFRXLS-KPKJPENVSA-N 472.273 1.958 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)CN(CCO)Cc1ccccc1 9550271 YZHVUMWALPIBOQ-IBGZPJMESA-N 479.555 1.614 5 40 JDBB O=C1c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(S(=O)(=O)NCCO)cc1 95470916 JCMVDXLLBMZZJP-UHFFFAOYSA-N 486.418 1.727 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)c3sc(=O)[nH]c3S[C@@H]12 245238644 XMYNIKRSEHQKER-SAOCDVCDSA-N 487.515 1.903 5 40 JDBB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408664463 QPDQULIRSRQSMW-CYBMUJFWSA-N 456.411 1.279 5 40 JDBB Cc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-] 34859008 DGUSBUAAVQQIQF-UHFFFAOYSA-N 475.556 1.966 5 40 JDBB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC1)(C3)C2 101468609 OZWLUDORKHATCN-FFACFXHASA-N 490.582 1.903 5 40 JDBB O=C1[C@H]2[C@H]3C=C[C@](CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)[C@@H]2C(=O)N1Cc1ccccc1 12376397 GQXMOYMENDCZKV-MDPIYQRISA-N 469.475 1.382 5 40 JDBB COc1ccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1OC 13565624 OBLNWVBVLOBXDP-SFHVURJKSA-N 471.514 1.839 5 40 JDBB COC(=O)CSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)s1 223508959 WXSMVWVDZPLGQA-UHFFFAOYSA-N 491.529 1.125 5 40 JDBB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409183257 QWGJTFGHTOOIBT-INIZCTEOSA-N 491.434 1.646 5 40 JDBB Cc1nn(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c(C)c1[N+](=O)[O-] 9545870 YKBWQBHWLUVNJV-UHFFFAOYSA-N 473.895 1.494 5 40 JDBB COc1cccc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)c1OC 13564888 FQKUXBHTYIRYMJ-SFHVURJKSA-N 471.514 1.839 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)cc1 9631768 LAYLHPPQLHYUFN-IZZDOVSWSA-N 473.507 1.993 5 40 JDBB C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 408657295 OYLHBMGEOXTSEO-PBHICJAKSA-N 454.439 1.509 5 40 JDBB CCOC(=O)c1cnc(SCC(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nc1N 9353344 BUQOIGPHZIQQJX-UHFFFAOYSA-N 453.408 1.557 5 40 JDBB O=C1NCCN(C(=O)c2cccc([N+](=O)[O-])c2Cl)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153121 DUUAMYZMXXCGNF-IBGZPJMESA-N 485.928 1.928 5 40 JDBB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 138725715 QIAWEUZMOFXTOE-INIZCTEOSA-N 498.448 1.447 5 40 JDBB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C)cc1[N+](=O)[O-])c(=O)n2Cc1ccccc1 9128000 DWMCCLYDLVQQPX-UHFFFAOYSA-N 492.492 1.910 5 40 JDBB O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9883061 RPRYIYRWKXHVOS-UHFFFAOYSA-N 457.468 1.728 5 40 JDBB Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)cc1[N+](=O)[O-] 19110930 SOIITZVQTMWTIU-UHFFFAOYSA-N 476.540 1.853 5 40 JDBB COc1ccc(S(=O)(=O)NCCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1[N+](=O)[O-] 9119499 HHBVYDIYDKPWBL-UHFFFAOYSA-N 497.438 1.790 5 40 JDBB C[C@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@@H](C)O1 12554779 JVYMEPVLKNTTFB-IYBDPMFKSA-N 456.565 1.915 5 40 JDBB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 14199613 ITDMGANTRAYOKO-FQEVSTJZSA-N 475.483 1.251 5 40 JDBB NS(=O)(=O)c1ccc(CCNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)s1 32927088 QLSQJYVHAXGPAJ-UHFFFAOYSA-N 460.559 1.743 5 40 JDBB Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 106021201 RSLWBISIEDBBKM-LEWJJULVSA-N 463.450 1.094 5 40 JDBB COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] 248106916 MBEVKLJAOHQIFH-ADPCTKTASA-N 493.476 1.102 5 40 JDBB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)c1 408660578 URNZVMUTGIZFIE-AWEZNQCLSA-N 486.437 1.287 5 40 JDBB O=C(c1ccccc1S(=O)(=O)NC[C@H](O)COc1ccc([N+](=O)[O-])cc1)N1CCCCC1 8829131 RROWPVIANBFZLM-KRWDZBQOSA-N 463.512 1.939 5 40 JDBB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 9971333 HOZXGRGHOSWJSW-PIQCPNNKSA-N 467.459 1.473 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)S(C)(=O)=O 224561134 AMNPDWXKKSFELB-UHFFFAOYSA-N 476.555 1.818 5 40 JDBB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408662823 PQNLXEXTWCDKHU-CYBMUJFWSA-N 486.437 1.287 5 40 JDBB O=c1[nH]c2cc3c(cc2cc1CN(CCO)S(=O)(=O)c1ccccc1[N+](=O)[O-])OCCO3 6446149 DZHJQBXQOYOHIY-UHFFFAOYSA-N 461.452 1.391 5 40 JDBB Cc1nn(-c2cc(N3CCN(S(=O)(=O)N(C)C)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 9971838 PVUUOGODFFHZMM-UHFFFAOYSA-N 472.527 1.531 5 40 JDBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCCN1CCOCC1 19938266 VSCMZSFNJLKLQQ-UHFFFAOYSA-N 462.528 1.629 5 40 JDBB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O 102945496 RNUUGRCQOHHHEN-CQSZACIVSA-N 456.342 1.416 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1 9984075 DJWPHYNMQINSBR-UHFFFAOYSA-N 492.510 1.972 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(NCCc3ccc4c(c3)OCCO4)c([N+](=O)[O-])c2)CC1 36329733 GYVGBCUZNUCLJD-UHFFFAOYSA-N 462.528 1.957 5 40 JDBB CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1 8738225 BTMGVGLKRMWEBX-UJHHCITNSA-N 451.432 1.046 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 9356543 ZDGNOMXAZRWDIW-UHFFFAOYSA-N 451.457 1.885 5 40 JDBB CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@@H]1c1ccccc1 16044112 MYNAZRYTGNONFS-GOSISDBHSA-N 457.443 1.823 5 40 JDBB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 138702558 PAKYUAPFGMIRKD-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O 13148827 IJBRITQNNZZFPV-UHFFFAOYSA-N 453.455 1.829 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2cccc([N+](=O)[O-])c2)c2sc(=O)[nH]c2S[C@H]31 100872148 XMYNIKRSEHQKER-BDPQLWMOSA-N 487.515 1.903 5 40 JDBB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223437562 IVPJQUHBLPLQPX-HXUWFJFHSA-N 492.554 1.923 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 3237312 PFWBYCYPXNCTPJ-UHFFFAOYSA-N 497.457 1.559 5 40 JDBB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n12 35982217 WOBDOYYVHFCBMS-MYZHFFDJSA-N 451.460 1.767 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 15952805 UGZZZVRRSJEMQB-UHFFFAOYSA-N 464.570 1.832 5 40 JDBB COC(=O)CSc1nnc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 224534546 FCDWDZWHBDCLFV-SECBINFHSA-N 475.530 1.505 5 40 JDBB COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408639109 VFEGXXSOWNJENM-DZGCQCFKSA-N 455.423 1.911 5 40 JDBB O=C(COc1cccnc1[N+](=O)[O-])Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9662948 KAADETHBDFFPFH-UHFFFAOYSA-N 456.864 1.682 5 40 JDBB COc1ccc(OC)c(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)c1 13564885 MYZQLHWZSPVKQW-LJQANCHMSA-N 471.514 1.839 5 40 JDBB O=C(C[C@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 1615243537 FNYXOUQLMVHLDB-FGTMMUONSA-N 479.493 1.255 5 40 JDBB biogenic CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)c1 2632748 PCXWLHUAXPHJBZ-UHFFFAOYSA-N 450.454 1.908 5 40 JDBB C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1 5707448 NLHMYSNTLSQYTQ-RWMBFGLXSA-N 451.480 1.456 5 40 JDBB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1 9127929 KJAFAOSYJCMIKD-UHFFFAOYSA-N 496.455 1.740 5 40 JDBB COC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)cc1 138838922 DEJWHCYYZUGZDO-CQSZACIVSA-N 471.422 1.925 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4915315 BEUISCKWILNFIL-SWBPCFCJSA-N 469.399 1.057 5 40 JDBB COCCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 409267273 MWELJPIEFUMBSU-UHFFFAOYSA-N 450.473 1.376 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2OC(F)F)cc1[N+](=O)[O-] 9119448 AEEZNVDQFAYUCR-UHFFFAOYSA-N 474.398 1.239 5 40 JDBB C[C@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NCc1ccc2c(c1)OCO2 9390438 KPAJXDJIVHXNIW-NSHDSACASA-N 455.379 1.168 5 40 JDBB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 67286402 IWIACGJKVGNLDG-IBGZPJMESA-N 467.486 1.378 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1C 138970623 UPHIXPLPUHXXHQ-INIZCTEOSA-N 454.439 1.887 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3C)C2)c1 408658378 RFOHUXFQUZXWQB-AWEZNQCLSA-N 470.438 1.587 5 40 JDBB O=[N+]([O-])c1cc2c(c(CN3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)c1)OCOC2 19111212 DZMYCKJQJYSZQX-UHFFFAOYSA-N 477.524 1.973 5 40 JDBB COc1ccc([C@@H]2OC[C@@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O2)cc1 255976919 HOEPAZQRIWDZCE-OGDHSWOFSA-N 460.439 1.687 5 40 JDBB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccccc1F 95539343 VMASNQMBXIDZLS-GOSISDBHSA-N 462.459 1.372 5 40 JDBB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccccc1 408662124 XDWVUNUCSPCFRP-HOCLYGCPSA-N 454.439 1.509 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)CC1 38828204 PYFUPVQDQXSOQN-OAHLLOKOSA-N 484.469 1.522 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1 9129364 GAXLLTGQLIGRRV-UHFFFAOYSA-N 485.496 1.481 5 40 JDBB CCCc1nn(C)c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1[N+](=O)[O-] 17197638 COVJADBKPSDLKT-UHFFFAOYSA-N 451.505 1.695 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2sc(=O)[nH]c2S[C@H]31 100872150 XMYNIKRSEHQKER-MSXXSLDFSA-N 487.515 1.903 5 40 JDBB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222942212 BCLKFSPPLXLACG-LJQANCHMSA-N 462.528 1.914 5 40 JDBB COc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1[N+](=O)[O-] 224481755 AXWHEMWVPZAIGQ-UHFFFAOYSA-N 495.510 1.198 5 40 JDBB COc1ccc(CCNC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 13097043 VSTKKDOORDJBTO-UHFFFAOYSA-N 479.873 1.897 5 40 JDBB Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCCN1C(=O)c2ccccc2C1=O 9387231 MJUJHDDWUPKQSU-UHFFFAOYSA-N 454.424 1.723 5 40 JDBB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408671722 UGRXOOSVCHIYJS-CQSZACIVSA-N 471.422 1.925 5 40 JDBB CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 10374255 XKTJFVUHPAODST-UHFFFAOYSA-N 453.565 1.930 5 40 JDBB CC(C)CN(C(=O)CN(C)C(=O)c1ccccc1[N+](=O)[O-])c1c(N)n(CC(C)C)c(=O)[nH]c1=O 10708198 OYWQISKCQJUECY-UHFFFAOYSA-N 474.518 1.444 5 40 JDBB COC(=O)CCCNC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 41157716 USQMYGHNQBZEJI-QGZVFWFLSA-N 450.492 1.315 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 9974854 ILJYBOOYGRDODX-SWBPCFCJSA-N 469.399 1.057 5 40 JDBB CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 16040012 BTMGVGLKRMWEBX-IMPIEMTGSA-N 451.432 1.046 5 40 JDBB biogenic CCSc1n[nH]c(-n2ccc3nc4ccn(CCCN5CCOCC5)c(=O)c4cc3c2=O)n1 40398922 YSGLQZWUFVXVHI-UHFFFAOYSA-N 467.555 1.653 5 40 JDBB Cc1ccccc1C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 12516702 GRSPYWILHVBPKM-UHFFFAOYSA-N 474.539 1.887 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1C 12896597 MLIZJVFVJMGJCN-UHFFFAOYSA-N 470.511 1.939 5 40 JDBB CC(=O)N1CCN(c2ccc(C(=O)NC3CCN(C(=O)c4ccncc4)CC3)cc2[N+](=O)[O-])CC1 32933101 SWZKSOBFVLHAIP-UHFFFAOYSA-N 480.525 1.693 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 169685360 SUVMTDKQDXNCAK-ZTENYAIWSA-N 450.787 1.514 5 40 JDBB COC(=O)[C@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O 8659606 SQHPFUOMSJZINT-AWEZNQCLSA-N 455.339 1.616 5 40 JDBB Cn1c(=O)c2ncn(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)c2n(C)c1=O 57286243 ICEGPCXZDIABDL-UHFFFAOYSA-N 467.408 1.140 5 40 JDBB O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 23006392 SMJHDDPQUIJZTQ-UHFFFAOYSA-N 475.937 1.115 5 40 JDBB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 9306267 OIKQDZJPVMZITG-QGZVFWFLSA-N 486.510 1.926 5 40 JDBB Nc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-] 18013126 CIOPQIBQASCSLN-UHFFFAOYSA-N 462.484 1.485 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1[N+](=O)[O-] 408650033 AGHGWRWOHJAOLY-AWEZNQCLSA-N 485.409 1.487 5 40 JDBB NS(=O)(=O)c1ccc(CCNC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1 9634514 DZBRUPLOTRABPM-UHFFFAOYSA-N 490.538 1.748 5 40 JDBB CCn1c(=O)n(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2cc(S(=O)(=O)N(C)C)ccc21 48260289 IWRGXBLNMZXREY-UHFFFAOYSA-N 488.570 1.761 5 40 JDBB COc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-] 9244501 LNYALBMZPJENQQ-UHFFFAOYSA-N 493.494 1.728 5 40 JDBB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc[n+]([O-])c3)CC2)c([N+](=O)[O-])c1 22023950 IWDDGKLPCRXXSF-UHFFFAOYSA-N 463.516 1.221 5 40 JDBB Cc1cc(C)cc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 138934762 JBPYNFNRHGYKMM-INIZCTEOSA-N 454.439 1.887 5 40 JDBB CC1=C[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2C[C@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 253592591 XNAADNRLVTZLRZ-XUVXKRRUSA-N 475.461 1.992 5 40 JDBB O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(F)c([N+](=O)[O-])c1 3403932 AFGLXXPSEDGWMC-UHFFFAOYSA-N 460.330 1.810 5 40 JDBB CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@H](O)[C@H](CO)O3)c2n1 5663167 LJCIZKLYRPZBHU-YESZJQIVSA-N 486.485 1.591 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408664267 ZEIHTWUOFVTOPQ-AWEZNQCLSA-N 456.411 1.279 5 40 JDBB CCCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)s1 16956229 AGMACTQDIWFQNB-UHFFFAOYSA-N 496.571 1.651 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 20533532 SDBUTYOFVWEMJA-XQNUDUSMSA-N 497.895 1.747 5 40 JDBB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222419802 WDWZASIGPKCLGZ-INIZCTEOSA-N 462.528 1.833 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@@H](C)C(=O)N2CCCC2)CC1 8774805 CFQKKXRDLYEBQI-HNNXBMFYSA-N 453.517 1.858 5 40 JDBB CCn1c(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 12739807 XDQVNCFVDPMPEC-UHFFFAOYSA-N 456.484 1.973 5 40 JDBB O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9119654 ONSRRQKDAXBGHJ-KRWDZBQOSA-N 456.480 1.521 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22367536 SSMMQFCEYKSLBW-CYBMUJFWSA-N 485.540 1.650 5 40 JDBB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408656358 NLCHZBKTOQXQNI-AWEZNQCLSA-N 456.411 1.279 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)CC1 38828263 FHOIODFNDPVJIX-ZDUSSCGKSA-N 484.469 1.522 5 40 JDBB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 520722475 BZYTXNQARKVBJR-FQEVSTJZSA-N 473.511 1.218 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4823993 OYJPBOWPUKMYRC-KNOXWWKRSA-N 494.453 1.040 5 40 JDBB O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12904283 OJKJBCHASHFCEF-UHFFFAOYSA-N 461.283 1.737 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222469734 STCFKAOYSBWYCT-MRXNPFEDSA-N 492.554 1.841 5 40 JDBB CS(=O)(=O)N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc([N+](=O)[O-])c1 409028111 KFBBOPUYBACQAT-UHFFFAOYSA-N 476.511 1.434 5 40 JDBB COc1ccc(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 13857230 IQZCCAHVEYQBIZ-XJKSGUPXSA-N 455.423 1.911 5 40 JDBB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 8774762 SVUJQLXQLUSKEV-UHFFFAOYSA-N 460.468 1.860 5 40 JDBB COc1cc(C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c([N+](=O)[O-])c(OC)c1OC 32768618 WJGQDSIPQOFLRH-GOSISDBHSA-N 487.465 1.745 5 40 JDBB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)C(=O)N1c1ccc(F)cc1 3304207 GVBAZDYVKPYNQU-QGZVFWFLSA-N 462.459 1.372 5 40 JDBB O=[N+]([O-])c1ccc2c(c1)n1c[n+]2CCOCC[n+]2cn(c3cc([N+](=O)[O-])ccc32)CCOCC1 16310754 ZSWSHOSFBWIUPI-UHFFFAOYSA-N 468.470 1.734 5 40 JDBB CS(=O)(=O)CC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409184077 WOLLJRKMRUOIIU-INIZCTEOSA-N 491.434 1.646 5 40 JDBB COc1ccc(C(=O)N[C@H](CO)c2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2C)cc1 9615166 NVUOXBKLOCUKQL-QGZVFWFLSA-N 486.510 1.926 5 40 JDBB O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1cc(Cl)cc([N+](=O)[O-])c1 2634587 BCBCAAHDKDKSJQ-UHFFFAOYSA-N 472.932 1.573 5 40 JDBB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222942152 BCLKFSPPLXLACG-IBGZPJMESA-N 462.528 1.914 5 40 JDBB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O 408656735 OEEUSYGKBAOAKC-AWEZNQCLSA-N 470.438 1.587 5 40 JDBB O=C(c1cnn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1)c1cc(F)ccc1O 9715684 MKSIHURNLLNLSW-UHFFFAOYSA-N 476.442 1.877 5 40 JDBB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 138726414 MLKIWVORHGWWBR-GFCCVEGCSA-N 490.856 1.932 5 40 JDBB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408664326 ZJPHDNNKTNZPOC-HNNXBMFYSA-N 468.422 1.473 5 40 JDBB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222423709 PMDGXMRCEMKBLF-INIZCTEOSA-N 492.554 1.841 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](c5cccc(=O)n5C4)[C@H]32)C1=O 100778749 QKJGBEJLTWICQQ-AUJRIZCKSA-N 477.477 1.342 5 40 JDBB O=C1Cc2cc(S(=O)(=O)N3CCN(C(=O)c4ccc(NC5CC5)c([N+](=O)[O-])c4)CC3)ccc2N1 39983273 IJPVIROMBYGZNP-UHFFFAOYSA-N 485.522 1.810 5 40 JDBB CNc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1[N+](=O)[O-] 15940468 KMAKNBMEIDAUGS-UHFFFAOYSA-N 476.511 1.945 5 40 JDBB C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 29851875 RTBOOKWHFYPTNQ-DZGCQCFKSA-N 478.493 1.770 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 100171593 HXZSKXIMDVXOCI-DEXNDLTESA-N 495.238 1.623 5 40 JDBB COc1ccc(OC)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 408667756 KMDXWTCJBLPGQJ-AWEZNQCLSA-N 486.437 1.287 5 40 JDBB O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 9600336 KVJNXSVKQGPQPU-QGZVFWFLSA-N 482.902 1.028 5 40 JDBB O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OCCc1ccccc1 12137536 PCHIYOBTSHBXQZ-SFHVURJKSA-N 470.507 1.586 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222374507 WEUWEJJTKMBBSH-INIZCTEOSA-N 462.528 1.833 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1C 408666178 SKKINRCZRUTLSS-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB C[C@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224745835 IBFAHNBONCVGKS-QGZVFWFLSA-N 476.555 1.898 5 40 JDBB COc1ccc(CN2C(=O)N[C@@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1 604404335 FGDLAZRXYRGBOX-RYRKJORJSA-N 495.492 1.222 5 40 JDBB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@H](O)c1ccc([N+](=O)[O-])cc1 8926243 ODSMUFLMQPLCJV-HNNXBMFYSA-N 451.395 1.284 5 40 JDBB N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCCn1ccnc1 16733369 VKBLCBODJRUZHU-UHFFFAOYSA-N 454.494 1.740 5 40 JDBB Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 138934637 JBPYNFNRHGYKMM-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB COc1cccc(OC)c1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O 408657941 QFCDJFIMGBSILG-ZDUSSCGKSA-N 486.437 1.287 5 40 JDBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 628981 ISDGPWYUTXLTEH-OAQYLSRUSA-N 458.515 1.793 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1[N+](=O)[O-] 12849484 QFZFMLIEANMFDN-BETUJISGSA-N 459.546 1.643 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NC[C@@H]4CCCO4)c(=N)n(CCCn4ccnc4)c3nc12 100848241 DBTGBRCGKDRIGB-KRWDZBQOSA-N 461.526 1.633 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NC[C@@H]1COc2ccccc2O1)S(C)(=O)=O 225249261 WVJKQKCSEUZZDQ-CQSZACIVSA-N 451.457 1.326 5 40 JDBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 1629827 RNUUGRCQOHHHEN-AWEZNQCLSA-N 456.342 1.004 5 40 JDBB CCCCn1nnnc1COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1 19297968 PCOZKTWIASMQHC-UHFFFAOYSA-N 493.502 1.608 5 40 JDBB CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)Nc1cccc([N+](=O)[O-])c1)O[C@@H]1OC(C)(C)O[C@H]21 2134489 RWGMMJZOUYHWHT-QYXWGXCQSA-N 451.432 1.046 5 40 JDBB biogenic O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N1CCN(S(=O)(=O)c2cccs2)CC1 9127605 RTKRWCBXTWPJMC-UHFFFAOYSA-N 486.597 1.952 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc([N+](=O)[O-])c1 408652262 GCRMINYPLFXYMD-CYBMUJFWSA-N 460.830 1.923 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 100251689 GYSYLBNOISRBFZ-HRLGVUPISA-N 495.238 1.623 5 40 JDBB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 138725593 QIAWEUZMOFXTOE-MRXNPFEDSA-N 498.448 1.447 5 40 JDBB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)cc1 14199614 ITDMGANTRAYOKO-HXUWFJFHSA-N 475.483 1.251 5 40 JDBB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408650596 BTFMVZQFPIBLOX-ZDUSSCGKSA-N 490.856 1.932 5 40 JDBB CC1=C[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2C[C@@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 102533833 XNAADNRLVTZLRZ-AABGKKOBSA-N 475.461 1.992 5 40 JDBB O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8684410 JBZVGKZJAZINBU-UHFFFAOYSA-N 490.494 1.291 5 40 JDBB COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@@H]43)C2=O)cc1 9123255 LHWAVSIROMZLBD-XMSQKQJNSA-N 452.423 1.634 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)S(C)(=O)=O 10330472 VMNCMBWYVGLNFL-UHFFFAOYSA-N 476.511 1.780 5 40 JDBB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n12 100936231 WOBDOYYVHFCBMS-KGKWURJLSA-N 451.460 1.767 5 40 JDBB C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3314945 ZMCGBCXYLRRARB-PIGZYNQJSA-N 486.886 1.886 5 40 JDBB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223986452 KVXVSSBORFWNKH-INIZCTEOSA-N 492.554 1.923 5 40 JDBB Cc1nn2c(=O)c(C(c3ccc([N+](=O)[O-])cc3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1 13590642 TYKZQQQOLAGFAT-UHFFFAOYSA-N 499.490 1.732 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1cccc([N+](=O)[O-])c1 13856685 DCOFAMJAUHNJLQ-AWEZNQCLSA-N 456.367 1.422 5 40 JDBB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)CC2=O)cc1OC 13856699 ZAAMKDINVZFZKJ-OAHLLOKOSA-N 471.422 1.531 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(F)c(F)c1F 36259492 NOAYUMWHPZKBFN-UHFFFAOYSA-N 458.418 1.957 5 40 JDBB COc1ccc(NC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1OC 3288973 BFNGRTZSQAZLEF-UHFFFAOYSA-N 457.395 1.780 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 48355966 CALTXNQFVCTARI-UHFFFAOYSA-N 460.468 1.177 5 40 JDBB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2C=c4ccccc4=C[C@H]32)cc1 16037282 NJDRBPFGUOOCDE-ZGFBMJKBSA-N 495.491 1.877 5 40 JDBB COc1cccc(OCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)c1 223882391 JXNKSHLKUINHIS-UHFFFAOYSA-N 453.473 1.573 5 40 JDBB COc1ccc(N2C[C@H](C(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)CC2=O)cc1 604404561 DLUQUCZBDJXNKO-HRCADAONSA-N 452.467 1.764 5 40 JDBB biogenic O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(N2CCOCC2)cc1 36386224 ZSELVHYRWODICY-UHFFFAOYSA-N 489.554 1.376 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O 409411221 UXEJQTRJWHJLLH-UHFFFAOYSA-N 486.528 1.404 5 40 JDBB C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1 15721838 VCIGBDVGAFWEAH-YSSFQJQWSA-N 453.499 1.599 5 40 JDBB O=C(C1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 32926073 STFFAIQWMPAITQ-UHFFFAOYSA-N 460.516 1.134 5 40 JDBB O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(CCCS(=O)(=O)c3ccccc3)CC2)c1 40152876 KBQBTUBIQOKAOY-UHFFFAOYSA-N 453.542 1.765 5 40 JDBB O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9509703 IJZQCJPERWYLSH-UHFFFAOYSA-N 479.467 1.176 5 40 JDBB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223394376 GWEUUVTXMPLDHI-HXUWFJFHSA-N 492.554 1.923 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)CN1C(=O)C(C)(C)N=C1O)S(=O)(=O)c1ccccc1 9353773 SGQFOUSLAFTZRW-OAHLLOKOSA-N 492.510 1.694 5 40 JDBB COC(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc([N+](=O)[O-])c1 3315089 CTIBAQARRJJSQJ-UHFFFAOYSA-N 491.478 1.299 5 40 JDBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12853526 HRJRRPQCBZBLAH-UHFFFAOYSA-N 476.902 1.976 5 40 JDBB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n12 35982218 WOBDOYYVHFCBMS-UNONDDSJSA-N 451.460 1.767 5 40 JDBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1cccc2nsnc12 19076908 XVTSUFUFDZLTFC-JTQLQIEISA-N 495.495 1.457 5 40 JDBB COCCn1cnc2c1c(=O)n(CC(=O)OCc1ccc([N+](=O)[O-])cc1)c(=O)n2Cc1ccccc1 9633463 UHXNYIOQKMUAFX-UHFFFAOYSA-N 493.476 1.706 5 40 JDBB Cc1csc(Sc2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2[N+](=O)[O-])n1 3365734 FBCUPJPPOCRTBF-UHFFFAOYSA-N 491.507 1.530 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 100251684 GYSYLBNOISRBFZ-DEXNDLTESA-N 495.238 1.623 5 40 JDBB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408651256 CWRPNQQOLKMWNI-OAHLLOKOSA-N 470.438 1.669 5 40 JDBB Cc1cccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)CC2=O)c1 138864596 YUYWLLPSUBGMDP-INIZCTEOSA-N 454.439 1.887 5 40 JDBB O=C(C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)N1CCN(c2ccccn2)CC1 18149234 FPYCLSKBGIIYRQ-UHFFFAOYSA-N 459.528 1.739 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)N2CCN(C)CC2)ccc1OC 40010837 FUEDRGBQSWPXMY-UHFFFAOYSA-N 464.500 1.800 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222423647 PMDGXMRCEMKBLF-MRXNPFEDSA-N 492.554 1.841 5 40 JDBB O=C(CC[C@H]1NC(=O)N(Cc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 1615245544 UNWYEQTULDZMPZ-FGTMMUONSA-N 479.493 1.603 5 40 JDBB biogenic CC1=C[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2C[C@@H]1n1[nH]c(=O)n(Cc2ccccc2)c1=O 102533824 XNAADNRLVTZLRZ-AQNXPRMDSA-N 475.461 1.992 5 40 JDBB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1C 138942060 FQCTVYALGBWFFG-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 12080625 KVJNXSVKQGPQPU-KRWDZBQOSA-N 482.902 1.028 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 16750705 URQWUWPABGOSDH-UHFFFAOYSA-N 476.537 1.682 5 40 JDBB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1 22575572 ZIQHFMXOOMCZPZ-UHFFFAOYSA-N 465.513 1.206 5 40 JDBB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222895506 ANHQKZTXTSMNHK-INIZCTEOSA-N 462.528 1.567 5 40 JDBB CCOC(=O)C1CCN(C[C@@H](O)COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC1 10021917 CQVOEWUOQJOJJR-QGZVFWFLSA-N 485.559 1.394 5 40 JDBB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N2CCN(C)CC2)cc1 22996711 HKHHHLMCSCAJEM-UHFFFAOYSA-N 475.527 1.900 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1ncc2cc([N+](=O)[O-])ccc21 32810181 YMNHORAYDFGZHQ-UHFFFAOYSA-N 475.483 1.613 5 40 JDBB Cc1c(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] 224577173 YYMVMXHSLYYTOB-UHFFFAOYSA-N 476.555 1.818 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1cccc([N+](=O)[O-])c1 245238641 XMYNIKRSEHQKER-CQXVLEBTSA-N 487.515 1.903 5 40 JDBB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1 4065525 ZBOLCAFCGBXPCF-HNAYVOBHSA-N 486.481 1.703 5 40 JDBB O=C(CCOc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 31481533 GIZOGJLXRLDBJW-UHFFFAOYSA-N 464.456 1.805 5 40 JDBB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc([N+](=O)[O-])c1 408619934 OTNNHNZGPGYJSM-QGZVFWFLSA-N 476.511 1.908 5 40 JDBB N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccc(Cl)cc1 2212414 YOTQITAIOHFRRB-UHFFFAOYSA-N 492.967 1.892 5 40 JDBB O=C(NCCC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccc([N+](=O)[O-])cc1 9127367 ALFNBUGSGHYAJV-GZTJUZNOSA-N 472.523 1.860 5 40 JDBB C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCN(CC(=O)N4CCCC4)CC3)c([N+](=O)[O-])c2)C1 21790993 GETDFMVUHOEZKV-SFHVURJKSA-N 479.603 1.760 5 40 JDBB CS(=O)(=O)N1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 22530403 PJTZSJPQGIFPOV-UHFFFAOYSA-N 460.578 1.631 5 40 JDBB C[C@@H](C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 25556728 AJQRUCPHZDYOAY-CVEARBPZSA-N 461.544 1.630 5 40 JDBB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1cccc([N+](=O)[O-])c1 10041901 VXDMNWVSPXOQPK-UHFFFAOYSA-N 450.245 1.947 5 40 JDBB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-] 9096879 YHIAKHHPGQDIPG-UHFFFAOYSA-N 451.457 1.714 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)c(C)c1 10021475 XLUSSGZHXQGUKL-UHFFFAOYSA-N 486.506 1.341 5 40 JDBB COc1cc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc(OC)c1 13565695 FLUKVPNTMHCMQM-HXUWFJFHSA-N 471.514 1.839 5 40 JDBB C[C@H](OC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1)C(=O)NC(=O)NC1CCCCC1 9959901 XCZSUANRQVNNMU-NSHDSACASA-N 477.503 1.973 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225428813 ZPCUWFXNTOLLRP-CQSZACIVSA-N 496.517 1.672 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccccc1Cl 408652680 GPRKOKGEBAZTGS-ZDUSSCGKSA-N 460.830 1.923 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1 9883331 XDHVBLTXURSBOB-UHFFFAOYSA-N 464.456 1.322 5 40 JDBB O=C1N(CN2CCN(Cc3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2 12376420 PBOKRZHQJBENGK-UHFFFAOYSA-N 468.510 1.016 5 40 JDBB Cc1c(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cccc1[N+](=O)[O-] 16991443 ACTOWCYOELARPG-UHFFFAOYSA-N 450.492 1.924 5 40 JDBB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408660091 UOOXAGKRQASGFP-CQSZACIVSA-N 484.421 1.057 5 40 JDBB Cc1ccc(NC(=O)COC(=O)CCNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1C 9127250 WJKWIKUNSXAHFF-UHFFFAOYSA-N 450.473 1.843 5 40 JDBB Cc1noc(C2CCN(c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])CC2)n1 40156380 GRRNKVZWADWFEX-UHFFFAOYSA-N 450.521 1.606 5 40 JDBB COC(=O)c1ccc(N2CCN(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)CC2)c([N+](=O)[O-])c1 8855464 CPWLOYGEYIJTKE-UHFFFAOYSA-N 491.526 1.986 5 40 JDBB Cn1c(=O)c2c(SCC(=O)N3CCCC3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O 8902659 NPSZPZMVAVUKAM-UHFFFAOYSA-N 456.484 1.317 5 40 JDBB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 9509445 SMPBGZWIIOMLIG-UHFFFAOYSA-N 464.500 1.943 5 40 JDBB C[C@H](O[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O1)c1ccccc1[N+](=O)[O-] 95871259 ZKQHCCPGJNHSSM-WJTLMVDISA-N 478.358 1.876 5 40 JDBB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408671721 UGRXOOSVCHIYJS-AWEZNQCLSA-N 471.422 1.925 5 40 JDBB Cc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1 16044234 TXBKVCFPMOVEMH-UHFFFAOYSA-N 493.494 1.915 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408665919 RUAXWUKYDSFTEA-NFKIQKPMSA-N 471.466 1.917 5 40 JDBB COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCN3CCOCC3)c2=N)cc1 2393824 IEYMUPSUOOEJEE-UHFFFAOYSA-N 488.548 1.399 5 40 JDBB COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC 9439702 FCGQWFWVGMTUTI-UHFFFAOYSA-N 497.482 1.471 5 40 JDBB Cn1cnnc1Sc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 8881632 KIRYXHGHFRSJBT-LSDHHAIUSA-N 481.556 1.683 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1 9545042 FTDNNTSYYAGTOB-UHFFFAOYSA-N 482.446 1.495 5 40 JDBB Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 12744798 PSTGEPWRLPSATP-UHFFFAOYSA-N 479.515 1.183 5 40 JDBB COc1cn(CC(=O)Nc2cccc([N+](=O)[O-])c2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 22698612 CPHXGIWERNEJSN-UHFFFAOYSA-N 495.492 1.955 5 40 JDBB Cc1nn(CCS(=O)(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c(C)c1[N+](=O)[O-] 23058228 DIUBIJAVUWMWIV-ZDUSSCGKSA-N 478.531 1.434 5 40 JDBB O=c1cc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)nc2ccc(Cl)cn12 23702742 CSOWWZRUHPHHSY-UHFFFAOYSA-N 463.903 1.763 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8738897 ILJYBOOYGRDODX-JAZQRGJZSA-N 469.399 1.057 5 40 JDBB NC(=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9562459 XPXYKDOWJNGFLL-IBGZPJMESA-N 457.462 1.447 5 40 JDBB O=C1c2cc(Br)cc([N+](=O)[O-])c2OCC1(CN1CCOCC1)CN1CCOCC1 16383361 VNIGNAZNOKDCTO-UHFFFAOYSA-N 470.320 1.583 5 40 JDBB CCOc1cc(C(=O)N(Cc2ccco2)[C@@H]2CS(=O)(=O)C[C@H]2O)c([N+](=O)[O-])cc1OC 32803032 XOFYSDABSKEDSR-HZPDHXFCSA-N 454.457 1.395 5 40 JDBB Cc1ccc(-n2nnnc2Sc2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])cc1 8692891 CBBGUETWGGRLRT-UHFFFAOYSA-N 463.545 1.870 5 40 JDBB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 100895697 KQSWUIXKQSVDBT-MRZXVNDNSA-N 451.460 1.889 5 40 JDBB O=C(c1ccccc1S(=O)(=O)NC[C@@H](O)COc1ccc([N+](=O)[O-])cc1)N1CCCCC1 8829132 RROWPVIANBFZLM-QGZVFWFLSA-N 463.512 1.939 5 40 JDBB COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(C(C)=O)cc2)c([N+](=O)[O-])c1 9493403 BVWQOMNYWHFYDS-UHFFFAOYSA-N 479.467 1.656 5 40 JDBB COc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 9630935 SWGZCFQRMFLIBL-RXVVDRJESA-N 490.538 1.076 5 40 JDBB COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] 13148501 HUHZPXVAOUVAOS-UHFFFAOYSA-N 497.913 1.947 5 40 JDBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13010978 NUGHSZYUYLYXLM-UHFFFAOYSA-N 460.447 1.461 5 40 JDBB Cc1ccc(N2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 9108925 RSLWBISIEDBBKM-HTIQSUCMSA-N 463.450 1.094 5 40 JDBB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)cc1 138839042 DEJWHCYYZUGZDO-AWEZNQCLSA-N 471.422 1.925 5 40 JDBB O=[N+]([O-])c1ccc(N2CCN(Cc3cccs3)CC2)c(S(=O)(=O)N2CCOCC2)c1 12633280 DJFJCDMRDQTHOP-UHFFFAOYSA-N 452.558 1.999 5 40 JDBB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408657426 KCANCAKDABJQPI-CYBMUJFWSA-N 456.411 1.279 5 40 JDBB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC1)C2=O 13061658 AVYUZPSKVIQWFH-KSFYIVLOSA-N 493.586 1.995 5 40 JDBB CCCCn1c(N)c(N(CCOC)C(=O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O 14624558 RFBXJUHBNIOBBV-UHFFFAOYSA-N 451.505 1.599 5 40 JDBB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408653064 HOCFAQRZDCTZOY-MRXNPFEDSA-N 454.439 1.832 5 40 JDBB CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)CC3)nn2)CC1 15391637 PVNHYFWPFABJRB-UHFFFAOYSA-N 475.575 1.346 5 40 JDBB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC1)(C3)C2 101468605 OZWLUDORKHATCN-YUOVDFJASA-N 490.582 1.903 5 40 JDBB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 105733408 KQSWUIXKQSVDBT-IVIYLZTASA-N 451.460 1.889 5 40 JDBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)COc1ccccc1 31937344 GRPIMWSYQHPVDK-VYIQYICTSA-N 476.489 1.979 5 40 JDBB Cc1nn(CC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1[N+](=O)[O-] 12983682 ZBKHBXFLGDONPI-UHFFFAOYSA-N 469.502 1.578 5 40 JDBB Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1C 408651911 BQUKQYHAKPQNQJ-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]2C1 9015973 LQVSPPPEQHOWFY-FQEVSTJZSA-N 479.493 1.892 5 40 JDBB COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 9119487 KSGTUAGSWGJFKJ-UHFFFAOYSA-N 495.554 1.900 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1[N+](=O)[O-] 16177215 BCUQXFYLRMHNBW-UHFFFAOYSA-N 459.480 1.912 5 40 JDBB CCN(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 19691318 BGOPIPRMODWHPD-UHFFFAOYSA-N 458.474 1.492 5 40 JDBB C[C@H](NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)NC(=O)CO2 33119302 ZJWAAFACLNVLEG-NSHDSACASA-N 463.472 1.253 5 40 JDBB O=C(OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1 2639736 JTSHWMMAMWXDRW-UHFFFAOYSA-N 457.848 1.531 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1cccc([N+](=O)[O-])c1 408639740 YLMSNBOBQOEDEH-ZDUSSCGKSA-N 456.367 1.422 5 40 JDBB O=C1C[C@H](N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C(=O)N1Cc1ccc(Cl)cc1 23466413 DPNKPVCXGZUCFQ-IBGZPJMESA-N 492.941 1.882 5 40 JDBB CC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408657884 PQRHQOZDLPTAAK-HNNXBMFYSA-N 468.422 1.473 5 40 JDBB C[C@@H](O[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O1)c1ccccc1[N+](=O)[O-] 95871258 ZKQHCCPGJNHSSM-PKFKBULXSA-N 478.358 1.876 5 40 JDBB COc1ccc([C@@H]2OC[C@@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1 255976920 HOEPAZQRIWDZCE-PMHZBBCSSA-N 460.439 1.687 5 40 JDBB O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9090429 DPVISVOTCGPTKD-PMACEKPBSA-N 463.512 1.594 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1[N+](=O)[O-] 408671438 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O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8826450 JFEQQYAKJGJVBA-UHFFFAOYSA-N 492.510 1.579 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 9426257 SUVMTDKQDXNCAK-NRTGNBEESA-N 450.787 1.514 5 40 JDBB O=C([C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9662910 NWQCGWYHQKEJMH-UYAOXDASSA-N 494.957 1.721 5 40 JDBB COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]2C1 9015972 LQVSPPPEQHOWFY-HXUWFJFHSA-N 479.493 1.892 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408665914 RUAXWUKYDSFTEA-MELFWRNSSA-N 471.466 1.917 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Cl)cc1 408659948 UASJDDCSNZHWEW-ZDUSSCGKSA-N 460.830 1.923 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCCN(CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 15286707 CXTXNIJBARSWFC-UHFFFAOYSA-N 458.496 1.853 5 40 JDBB O=C(Cc1csc(N2CCCC2=O)n1)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 19356285 MNXUJCVHUVHQSQ-UHFFFAOYSA-N 473.511 1.613 5 40 JDBB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(NC3CC3)c([N+](=O)[O-])c2)c(=O)[nH]c1=O 12523100 FBVIAHOEDRRZBM-UHFFFAOYSA-N 460.491 1.695 5 40 JDBB O=[N+]([O-])c1ccc(CNCCN(Cc2ccc([N+](=O)[O-])cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420023 DIIVTSLCTYZWGA-PMACEKPBSA-N 464.500 1.253 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3cccs3)CC2)cc1[N+](=O)[O-] 12783992 YCQISMVGKLKJIG-UHFFFAOYSA-N 454.530 1.924 5 40 JDBB Cn1c(=O)c2c(-c3ccccc3)n([C@H](CO)[C@@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O 9302950 WFXHFGYKEVRFRN-NQIIRXRSSA-N 450.451 1.881 5 40 JDBB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 32808621 IYEVXWTVCMCJOZ-UHFFFAOYSA-N 494.551 1.281 5 40 JDBB Cn1cnnc1Sc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 8881607 KIRYXHGHFRSJBT-CABCVRRESA-N 481.556 1.683 5 40 JDBB CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CSCCN/C(=C/[N+](=O)[O-])NC)n1 102214793 FTNQKBSMOMALCH-FNCQTZNRSA-N 463.611 1.379 5 40 JDBB in-vitro COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C 9535860 CNKHBGCBQIMLNF-UHFFFAOYSA-N 489.426 1.982 5 40 JDBB Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 10394274 PETXQKIKIHDTSL-UHFFFAOYSA-N 456.503 1.105 5 40 JDBB CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12643078 OBSMCECRKUELBJ-UHFFFAOYSA-N 462.484 1.554 5 40 JDBB O=C1NCCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)[C@@H]1CC(=O)N1CCN(c2ccccc2)CC1 14607227 WDZBQWQHIALQSZ-HXUWFJFHSA-N 485.928 1.928 5 40 JDBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-] 25195240 NMTOCFVJKOEYDS-UHFFFAOYSA-N 475.454 1.970 5 40 JDBB COC(=O)[C@@H](Cc1nc2ccccc2[nH]c1=O)C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-] 8653535 LVEIKMXYLWMYPH-LBPRGKRZSA-N 454.395 1.379 5 40 JDBB O=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 19881406 DPWGGMXCBQTUOT-QZTJIDSGSA-N 476.486 1.300 5 40 JDBB NC(=O)C1(N2CCCCC2)CCN(C(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 101469727 VDFIIECVPPYFGS-UHFFFAOYSA-N 450.408 1.357 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222465874 USWIXFHSTLRMMB-INIZCTEOSA-N 462.528 1.833 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225201910 ROUQOEPLCQVGOW-MRXNPFEDSA-N 462.528 1.833 5 40 JDBB COc1ccc(NC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1 13114983 SKQDGOGFNLOXOS-UHFFFAOYSA-N 492.510 1.383 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4420743 VEUZOPHINRTGCP-VYJAJWGXSA-N 468.415 1.090 5 40 JDBB CCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1C 9783129 RQHIAZVSRRWDRI-UHFFFAOYSA-N 464.500 1.863 5 40 JDBB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCc1ccc([N+](=O)[O-])cc1 10040519 GQRUDSDZLPGRFA-UHFFFAOYSA-N 450.245 1.947 5 40 JDBB CCOc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 19831151 NLQCZJSXCCSCKL-UHFFFAOYSA-N 469.498 1.506 5 40 JDBB CNS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1 608926867 JJPKAMHKTFCZPZ-UHFFFAOYSA-N 451.486 1.798 5 40 JDBB COc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 9125826 XGSBLXPRDXMIEN-UHFFFAOYSA-N 490.538 1.587 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-] 9130465 LCIWPRCLHWZYGO-UHFFFAOYSA-N 476.389 1.656 5 40 JDBB O=C(O)c1ccc(-n2nc(O)c3cc4c(=O)n(-c5ccc(C(=O)O)cc5)nc(O)c4cc3c2=O)cc1 20120533 FAQMUABVONLIOO-UHFFFAOYSA-N 486.396 1.892 5 40 JDBB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223528959 WTIHDHXJRDZXDB-INIZCTEOSA-N 492.554 1.923 5 40 JDBB CS(=O)(=O)CC[C@@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O 1840019 QFNFHYFXJBFYCE-KRWDZBQOSA-N 474.447 1.420 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(C)(=O)=O 20491087 YXCNGRURMWKKCA-UHFFFAOYSA-N 459.484 1.872 5 40 JDBB COC(=O)c1cnc2c(c1)c(C)nn2CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 62564155 HVWSENOLBGDXHO-UHFFFAOYSA-N 474.499 1.399 5 40 JDBB O=C1[C@@H]2[C@@H]3C=C[C@](CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)[C@@H]2C(=O)N1Cc1ccccc1 100041642 GQXMOYMENDCZKV-LMVRJCEZSA-N 469.475 1.382 5 40 JDBB C[C@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224578749 LMAIYIHYAWNAJE-QGZVFWFLSA-N 476.555 1.898 5 40 JDBB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 408657296 OYLHBMGEOXTSEO-RHSMWYFYSA-N 454.439 1.509 5 40 JDBB CC[C@@H](C)N(C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CCS(=O)(=O)C1 9127714 XOZZZEWVCWZQNC-RHSMWYFYSA-N 469.516 1.072 5 40 JDBB O=C(NCc1ccco1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9662694 XVNSOIUCBFUSAF-UHFFFAOYSA-N 478.527 1.742 5 40 JDBB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n12 11024116 DFOBXCXKNQINJN-QTMFMZSGSA-N 451.460 1.767 5 40 JDBB O=C(CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCN(c2ncccn2)CC1 24811604 MYKJKBDQFDORES-UHFFFAOYSA-N 479.463 1.874 5 40 JDBB CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 33681881 RWGMMJZOUYHWHT-HBPKQKSZSA-N 451.432 1.046 5 40 JDBB COc1cn(CC(=O)Nc2ccc([N+](=O)[O-])cc2)c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O 16974536 QNQDNSNVAKWTHM-UHFFFAOYSA-N 495.492 1.955 5 40 JDBB Cc1ccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-] 224454514 CWKKKRVHLYUDOW-UHFFFAOYSA-N 485.540 1.281 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(C)(=O)=O 409409957 KHBIDHSMOWJDAE-UHFFFAOYSA-N 466.491 1.857 5 40 JDBB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 408601532 AIPCCBCTQZOXHW-UHFFFAOYSA-N 494.526 1.774 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc([N+](=O)[O-])cc1 408637033 FOGNMUPURYUMCP-CYBMUJFWSA-N 456.367 1.422 5 40 JDBB CNC(=O)CN(C)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] 9468192 KIHKSWIPXOOKEZ-UHFFFAOYSA-N 488.526 1.376 5 40 JDBB Cc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O 408659853 SWLJEBDCUPDFNO-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB CCSc1nnc(C)n1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 22532239 AMZGTEKZIYVKFT-UHFFFAOYSA-N 451.534 1.702 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5551901 IHHMHEJEWLLMLL-DEPCRRQNSA-N 485.467 1.770 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5551908 IHHMHEJEWLLMLL-WPVAHCMFSA-N 485.467 1.770 5 40 JDBB COCCn1c(N)c(N(Cc2ccccc2)C(=O)CCNc2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O 12543125 IPBKXXHUMHRDHW-UHFFFAOYSA-N 482.497 1.709 5 40 JDBB C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O 22739571 JWQDGVPBMBMEKC-LJQANCHMSA-N 469.420 1.983 5 40 JDBB COc1ccc(C(=O)NC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1 9493032 GSSDIJVNLFBNNV-UHFFFAOYSA-N 497.507 1.103 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12659974 BEUISCKWILNFIL-PXTPFGJHSA-N 469.399 1.057 5 40 JDBB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1 13017344 LQGZDTYXHWYVPD-UHFFFAOYSA-N 456.484 1.631 5 40 JDBB CNS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c([N+](=O)[O-])c1 12526731 SOAKTJBFTCWGOG-UHFFFAOYSA-N 454.530 1.155 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-] 9512045 UGUVIPSQBJDWQJ-UHFFFAOYSA-N 462.484 1.072 5 40 JDBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 9061135 GPHJLZIQSJPFLZ-KSFYIVLOSA-N 473.486 1.661 5 40 JDBB CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1=O 20111268 KOOCUIVPYQKONI-MSOLQXFVSA-N 493.520 1.455 5 40 JDBB biogenic CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8826365 MIYKDYSQKCZHID-IBGZPJMESA-N 455.467 1.905 5 40 JDBB COc1cc(OC)cc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)c1 8927542 ZOTXLIUVFUCZKL-HNNXBMFYSA-N 471.422 1.531 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 9882297 OAHHCVJAENWGDD-UHFFFAOYSA-N 478.483 1.712 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222616803 GMWSKQGEHKQIOC-HNNXBMFYSA-N 480.518 1.972 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NCc4ccc(F)cc4)c(=N)n(CCN4CCOCC4)c3nc12 2409962 AGFMZFLUMSENGZ-UHFFFAOYSA-N 490.539 1.838 5 40 JDBB Cn1c(=O)[nH]c(=O)c2c1nc(OC(=O)c1ccccc1)n2C[C@@H](O)c1ccc([N+](=O)[O-])cc1 8926244 ODSMUFLMQPLCJV-OAHLLOKOSA-N 451.395 1.284 5 40 JDBB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)c(C)c1 19625921 YHDQFODZKOFCQW-UHFFFAOYSA-N 488.522 1.961 5 40 JDBB COC(=O)CSc1nnc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)s1 224397595 PZLPGNHHAIGPCV-UHFFFAOYSA-N 475.530 1.425 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-] 9512161 PCASHDZQZSMHBQ-UHFFFAOYSA-N 481.443 1.029 5 40 JDBB CC1(C)O[C@@H]2O[C@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 16040111 RWGMMJZOUYHWHT-IMPIEMTGSA-N 451.432 1.046 5 40 JDBB biogenic CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224071081 JAEMSBOCDFFTPH-KRWDZBQOSA-N 476.555 1.957 5 40 JDBB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCOCC2)cc1)c1cccc([N+](=O)[O-])c1 224552929 KWBBJODMWPWGSH-UHFFFAOYSA-N 462.528 1.509 5 40 JDBB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cn(C)nc1C 22535332 YCNKWWNMHFLCDP-WBNHJWIASA-N 453.480 1.358 5 40 JDBB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC1)(C3)C2 32991112 GDGYVKZPFCUFPN-WVKNIADZSA-N 490.582 1.903 5 40 JDBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 409150947 FIPJLJIGGJXKSU-KRWDZBQOSA-N 461.548 1.706 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12 9087377 UKGMDYUNJSMBBL-DBOLQNLKSA-N 474.429 1.963 5 40 JDBB COCCNc1nnc(Sc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])s1 23245647 LMCNSDJSZIGMFR-UHFFFAOYSA-N 474.590 1.592 5 40 JDBB Cc1c(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(C)(=O)=O)cccc1[N+](=O)[O-] 224744321 YODACGPKKRVIIE-UHFFFAOYSA-N 476.555 1.818 5 40 JDBB O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 9491097 ITGGKDXALGSWBY-CQSZACIVSA-N 483.934 1.062 5 40 JDBB O=C(O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc(C(=O)O)c1 6088981 YGRAODSRIYSRPW-UHFFFAOYSA-N 451.413 1.629 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 16013247 SDBUTYOFVWEMJA-VGHKVXAASA-N 497.895 1.747 5 40 JDBB CN(C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)c1ccccn1 9439076 LZKITVDPFKSXAQ-UHFFFAOYSA-N 489.554 1.890 5 40 JDBB C[C@@H](O[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O1)c1ccccc1[N+](=O)[O-] 95871260 ZKQHCCPGJNHSSM-LZDUZBLPSA-N 478.358 1.876 5 40 JDBB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n12 100936233 WOBDOYYVHFCBMS-FZRMFGLYSA-N 451.460 1.767 5 40 JDBB Cc1n[n+]2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(C)[nH]n2c1[N+](=O)[O-] 12371999 PPTHJGGARQBDDN-UHFFFAOYSA-O 463.481 1.283 5 40 JDBB CCc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408672037 YSQXBZMTKZBIRC-OAHLLOKOSA-N 454.439 1.832 5 40 JDBB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cn(C)nc1C 22535327 YCNKWWNMHFLCDP-QJKHOBJASA-N 453.480 1.358 5 40 JDBB CCOC(=O)C1=C(COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])NC(=O)N[C@H]1C 9500809 AILXSCVTCYBBSD-LBPRGKRZSA-N 468.488 1.277 5 40 JDBB CCOC(=O)C1=C(CN2CCN(c3ncccn3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 67286398 IWIACGJKVGNLDG-LJQANCHMSA-N 467.486 1.378 5 40 JDBB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2c([N+](=O)[O-])ncn2C)CC1 12520744 GMHFFRUDRDTFDZ-LBPRGKRZSA-N 465.308 1.558 5 40 JDBB COc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-] 39995748 FHDXUBCVMMIMLH-INIZCTEOSA-N 470.482 1.614 5 40 JDBB CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408655172 LEQBVJSSBWMQLR-MRXNPFEDSA-N 468.422 1.473 5 40 JDBB Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2sccc2C(N)=O)cc1[N+](=O)[O-] 8825070 GWRKLLDYNCMCLF-UHFFFAOYSA-N 462.469 1.830 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC 18113993 NRXHPZXKFHPJOM-UHFFFAOYSA-N 451.457 1.885 5 40 JDBB O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 23078735 OTKHYRWVHOFPHG-UHFFFAOYSA-N 458.349 1.960 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc(Cl)cc2)C1)Nc1cccc([N+](=O)[O-])c1 408652263 GCRMINYPLFXYMD-ZDUSSCGKSA-N 460.830 1.923 5 40 JDBB COc1ccc(N(CC(=O)N2CCC(C(N)=O)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 409027510 JHCVFHKFPPIUOL-UHFFFAOYSA-N 490.538 1.831 5 40 JDBB COC(=O)[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H](NC(C)=O)c1ccc(Cl)cc1 4293668 QSOUWAJAYHKJCM-DLBZAZTESA-N 455.876 1.946 5 40 JDBB biogenic COC(=O)c1sc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C(=O)OC)c1C 3602200 SJKNBQFJJQJVAP-UHFFFAOYSA-N 461.408 1.773 5 40 JDBB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408655618 HVWKJMOHHRBNBC-AWEZNQCLSA-N 483.437 1.228 5 40 JDBB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408655620 HVWKJMOHHRBNBC-CQSZACIVSA-N 483.437 1.228 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 9283156 PJKUHHHJERAAKQ-UHFFFAOYSA-N 488.478 1.159 5 40 JDBB Cn1c(=O)c2c(SCC(=O)N3CCCCC3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 9411386 IHIMMJNMAQJURK-UHFFFAOYSA-N 470.511 1.707 5 40 JDBB O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCC1(N2CCOCC2)CCCCC1 14702417 VDDAJMJOQUOHAR-UHFFFAOYSA-N 490.557 1.740 5 40 JDBB C[N@+]([O-])(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 1776008899 AYRPGSAYHYJPGA-JOCHJYFZSA-N 457.574 1.996 5 40 JDBB in-vitro Cc1c(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(C)(=O)=O)cccc1[N+](=O)[O-] 223877900 JQDSVOVDVMJIGC-AWEZNQCLSA-N 469.541 1.950 5 40 JDBB N=c1c2nc(-c3cc4c(cc3[N+](=O)[O-])OCO4)[nH]c(=O)c2[nH]c(=O)n1-c1ccc(Cl)cc1 100942699 CPBDLFOPMUHGII-UHFFFAOYSA-N 454.786 1.839 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 5551906 IHHMHEJEWLLMLL-SLHNCBLASA-N 485.467 1.770 5 40 JDBB CCCCN(C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1c(N)n(CCC)c(=O)[nH]c1=O 9120247 RJIDOCYPMQCAFS-UHFFFAOYSA-N 474.518 1.721 5 40 JDBB COc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)CC2=O)cc1 1547205963 DLUQUCZBDJXNKO-PMPSAXMXSA-N 452.467 1.764 5 40 JDBB biogenic O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 9600306 YINORNUBJGIZDF-KRWDZBQOSA-N 482.902 1.028 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c([N+](=O)[O-])c1 8768646 GWUWDJLWRPSZHT-MUDKKEKZSA-N 481.458 1.055 5 40 JDBB O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)NCc1ccc(Cl)cc1 408997600 NLIJTNZWBGKSTK-UHFFFAOYSA-N 473.917 1.439 5 40 JDBB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cn(CC)nc1[N+](=O)[O-] 1666215493 SIVUCYSJEIEGBJ-UHFFFAOYSA-N 457.534 1.593 5 40 JDBB CCN1CCN(c2ccc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)CC3)nn2)CC1 15391652 WHMCRKGGLDDNHC-UHFFFAOYSA-N 470.490 1.397 5 40 JDBB COc1ccc(OC)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 408667757 KMDXWTCJBLPGQJ-CQSZACIVSA-N 486.437 1.287 5 40 JDBB COc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)cc1OC 12071898 GCPMCTKAFIVYIN-UHFFFAOYSA-N 492.492 1.926 5 40 JDBB NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)c([N+](=O)[O-])c1 12691132 FUDJWQXCTPSBSW-UHFFFAOYSA-N 456.883 1.993 5 40 JDBB CC(C)C[C@@]1(C)NC(=O)N(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)C1=O 13061669 QZFYZSRHSVCNDY-LJQANCHMSA-N 453.521 1.215 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccccc1Cl 408655191 LJNOLBZIRNINJV-GFCCVEGCSA-N 460.830 1.923 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-] 9218017 UQMOEDCDWYGRGQ-UHFFFAOYSA-N 452.445 1.105 5 40 JDBB C[C@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@@H](C)O1 12595807 VIVWGEJMPLTBKH-CALCHBBNSA-N 469.608 1.831 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 100377135 SUVMTDKQDXNCAK-HRLGVUPISA-N 450.787 1.514 5 40 JDBB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 138702674 PAKYUAPFGMIRKD-INIZCTEOSA-N 454.439 1.887 5 40 JDBB C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 5707449 NLHMYSNTLSQYTQ-YNEHKIRRSA-N 451.480 1.456 5 40 JDBB CCC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC1)C2=O 13072699 NZKGIGQBODTFMX-UHFFFAOYSA-N 479.559 1.749 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)O[C@H](C)C(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-] 9216502 VDGJEORHOPFOBD-CQSZACIVSA-N 464.500 1.505 5 40 JDBB COC[C@H](C)NS(=O)(=O)c1ccc(Sc2nc(C)c(CC(N)=O)s2)c([N+](=O)[O-])c1 9515360 IVBKNNCNAXDHCR-VIFPVBQESA-N 460.559 1.852 5 40 JDBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc(Cl)cc2[nH]c1=O 1631953 QABVQTDKFADLBH-AWEZNQCLSA-N 472.797 1.518 5 40 JDBB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](C)O)cc1 8943380 PYZZHLSAFMJNJP-AUUYWEPGSA-N 465.484 1.421 5 40 JDBB COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1 16973897 DGLRVUMSDVUZHM-CVDCTZTESA-N 465.466 1.549 5 40 JDBB O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2628023 OZESUBKIRDCZMI-UHFFFAOYSA-N 479.536 1.991 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@@]2(C)O1 409336105 SDAZIDKBJDMNCL-VAKZPMALSA-N 460.395 1.259 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccc(Br)s2)cc1[N+](=O)[O-] 8826443 JQPYXRHPPSIKQB-UHFFFAOYSA-N 478.302 1.705 5 40 JDBB CC[C@@H](C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 24770159 MCMBOIDOXJYXQZ-NVXWUHKLSA-N 483.543 1.402 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(C)(=O)=O 224992586 JICAIOWZIQGQMS-UHFFFAOYSA-N 464.500 1.845 5 40 JDBB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)nc2=O)CCCC3)CC1 10255204 KENFXTYAFIKRKA-UHFFFAOYSA-N 458.544 1.645 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)cc1[N+](=O)[O-] 13007326 QJSFMCTYRSRQPA-UHFFFAOYSA-N 472.483 1.331 5 40 JDBB CNS(=O)(=O)c1ccc(N2CCN(Cc3cc(OC)ccc3OC)CC2)c([N+](=O)[O-])c1 12526804 ULPGQIAQRVJICP-UHFFFAOYSA-N 450.517 1.842 5 40 JDBB O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NS(=O)(=O)N1CCC(Cc2ccccc2)CC1 69487465 KYYQSTDTRVVZSM-UHFFFAOYSA-N 486.506 1.507 5 40 JDBB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223525001 WPVSXZITPFGFPK-MRXNPFEDSA-N 462.528 1.914 5 40 JDBB C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)OCc1ccc([N+](=O)[O-])cc1 4065521 ZBOLCAFCGBXPCF-KXBFYZLASA-N 486.481 1.703 5 40 JDBB O=c1cc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nc2sccn12 12789016 YYLWHPOOFSYMJU-UHFFFAOYSA-N 452.470 1.264 5 40 JDBB Cc1ccc([C@@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 13097693 YNKGUFQSXIKKPX-JOCHJYFZSA-N 487.538 1.634 5 40 JDBB CC(C)(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 8893234 YVDZAFMFSZIPJP-UHFFFAOYSA-N 454.549 1.701 5 40 JDBB COC(=O)c1ccc(COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 9539817 AIINQSUBKXYWKF-WMZOPIPTSA-N 464.452 1.249 5 40 JDBB CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)nn2)CC1 15391635 ROBFXLPMPMUTGC-UHFFFAOYSA-N 461.548 1.038 5 40 JDBB CCOC(=O)C1=C(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@@H]1c1ccco1 18351022 INNMFXMQIZCGRG-GOSISDBHSA-N 498.404 1.198 5 40 JDBB COC(=O)c1ccc(COC(=O)[C@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 32911192 SYEIRRVVQRYEPT-DOTOQJQBSA-N 464.452 1.249 5 40 JDBB O=C(NCCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100016724 FSYHGEOBLUVQAV-UHFFFAOYSA-N 462.331 1.869 5 40 JDBB COc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1OC 408662765 XWVQIADFDFFFMG-AWEZNQCLSA-N 486.437 1.287 5 40 JDBB CCc1nnc(NC(=O)[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])s1 9579858 ITQHNEGQXKJJHQ-HNNXBMFYSA-N 496.571 1.637 5 40 JDBB COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 23374988 BHICCJBQSBGOGK-UHFFFAOYSA-N 471.875 1.395 5 40 JDBB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 16973444 BNVHPJWUBHJWCQ-UHFFFAOYSA-N 462.528 1.414 5 40 JDBB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 67286411 GKAXVKSDZAFSFW-HXUWFJFHSA-N 483.481 1.817 5 40 JDBB O=C1N(CN2CCN(c3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2 15231452 WTPSRCUPIIQQFG-UHFFFAOYSA-N 454.483 1.020 5 40 JDBB Cn1c(=O)c2c(SCC(=O)Nc3nccs3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758240 QBSKEXZEXBWYQB-UHFFFAOYSA-N 485.507 1.790 5 40 JDBB CC(=O)OC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12659976 BEUISCKWILNFIL-OBKDMQGPSA-N 469.399 1.057 5 40 JDBB biogenic,in-vitro O=[N+]([O-])c1cc(S(=O)(=O)CS(=O)(=O)c2ccc(N3CC3)c([N+](=O)[O-])c2)ccc1N1CC1 16385609 USJFHRVLTITZGD-UHFFFAOYSA-N 468.469 1.348 5 40 JDBB O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 2618254 YMMZRHUMHOYTBV-UHFFFAOYSA-N 491.913 1.491 5 40 JDBB COCCN(C(=O)/C=C/c1cccc([N+](=O)[O-])c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3406441 CDEVGPTVVBDDRQ-ZHACJKMWSA-N 465.466 1.768 5 40 JDBB CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 8914848 BTMGVGLKRMWEBX-DXWTWGPWSA-N 451.432 1.046 5 40 JDBB COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)N(c1ccc(F)cc1)C2=O)OC 9302895 IKXBZTIEFJCGNZ-JOCHJYFZSA-N 472.429 1.985 5 40 JDBB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n12 11024115 DFOBXCXKNQINJN-PTLRMSDHSA-N 451.460 1.767 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1 408657323 PAZDDJNLRMJLAD-CQSZACIVSA-N 456.411 1.279 5 40 JDBB CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n1CC(=O)NC(N)=O 12565862 XWFOMEFZYGAGIU-HOYZAGQZSA-N 498.517 1.497 5 40 JDBB O=C(NCCN(CCO)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100980000 KPTPRCSQEORURE-UHFFFAOYSA-N 492.357 1.184 5 40 JDBB O=C1[C@H]2[C@@H]3C=C[C@@](CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)[C@@H]2C(=O)N1Cc1ccccc1 169683668 GQXMOYMENDCZKV-OZIGNCPNSA-N 469.475 1.382 5 40 JDBB CCOC(=O)N1CCC(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NCCOC)CC1 19356197 NNCIRWOCOCRIBR-UHFFFAOYSA-N 452.464 1.547 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1[N+](=O)[O-] 9493687 VFQLWKMRDANRLM-UHFFFAOYSA-N 470.891 1.428 5 40 JDBB COc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 9630934 SWGZCFQRMFLIBL-NQIIRXRSSA-N 490.538 1.076 5 40 JDBB CN1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2[N+](=O)[O-])CC1 13075546 WIFWEZHLGKHYGK-UHFFFAOYSA-N 491.545 1.632 5 40 JDBB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 16875363 NAKVAPNFTGWEID-CQSZACIVSA-N 461.500 1.453 5 40 JDBB O=C(CS(=O)(=O)c1ccc(SC(F)(F)F)cc1[N+](=O)[O-])N[C@H]1CCS(=O)(=O)C1 9373067 FMHMQUYMEPWYHZ-QMMMGPOBSA-N 462.449 1.284 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408665910 RUAXWUKYDSFTEA-FQPNBZCCSA-N 471.466 1.917 5 40 JDBB CC(=O)O[C@H](COc1ccc([N+](=O)[O-])cc1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 8951393 GEDGYJVMNMLDDE-KRWDZBQOSA-N 486.485 1.333 5 40 JDBB C[C@H](NC(=O)c1ccc(Sc2nnnn2C)c([N+](=O)[O-])c1)c1ccc(S(N)(=O)=O)cc1 13131527 MCLNLPVSWFDFKH-JTQLQIEISA-N 463.501 1.408 5 40 JDBB C[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3296188 XRDABBPERIGOTE-JTQLQIEISA-N 480.480 1.876 5 40 JDBB O=c1c(C(c2cccc([N+](=O)[O-])c2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 9007484 GUFBSKTYQDZQPO-UHFFFAOYSA-N 473.492 1.511 5 40 JDBB COc1ccc(NC(=O)COC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c([N+](=O)[O-])c1 8717322 WDILZCNFMURPPO-UHFFFAOYSA-N 477.426 1.541 5 40 JDBB CC1CCN(S(=O)(=O)c2ccc(N3CCN(C(=O)CN(C)C)CC3)c([N+](=O)[O-])c2)CC1 32777844 HXMZMHOYUSQPSS-UHFFFAOYSA-N 453.565 1.226 5 40 JDBB Cc1csc(Nc2ccc([N+](=O)[O-])cc2)[n+]1CCC(O)(P(=O)(O)O)P(=O)(O)O 9183423 IQEVLWNEEWOXDQ-UHFFFAOYSA-O 454.314 1.387 5 40 JDBB CC[C@@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225071861 KWLRYVRXFGALIG-LBPRGKRZSA-N 489.557 1.895 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NC4CCCCC4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 16742325 NCXZMBIHCTTWQR-UHFFFAOYSA-N 464.570 1.832 5 40 JDBB CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C 20917493 KCJNUJJPYBPVHN-UHFFFAOYSA-N 494.574 1.914 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nonc2NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 3011939 FOFXNRCJSAZETJ-UHFFFAOYSA-N 470.401 1.488 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3Cl)C2)c1 138893070 ZLRNYKTXJUNGFT-LBPRGKRZSA-N 490.856 1.932 5 40 JDBB C[C@@H](NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1 9512116 NNTIBESQBOXMBZ-CQSZACIVSA-N 464.500 1.360 5 40 JDBB O=C(c1cc([N+](=O)[O-])c[nH]c1=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 15604460 CYSLZXIKKGYMJL-UHFFFAOYSA-N 460.390 1.449 5 40 JDBB O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 25167104 WPZIMIQJYBDEBK-UHFFFAOYSA-N 476.515 1.365 5 40 JDBB COc1ccc(OCCNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1 223882472 BRUBFGSTTXTLCG-UHFFFAOYSA-N 453.473 1.573 5 40 JDBB COc1ccc([C@@H]2OC[C@@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@H](O)[C@@H]3O2)cc1 255976921 HOEPAZQRIWDZCE-RACICXKXSA-N 460.439 1.687 5 40 JDBB O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2 524731551 BLOPWXGAZXJJSN-RRFJBIMHSA-N 462.466 1.632 5 40 JDBB biogenic O=C(COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc2nsnc12 19077057 FSEFNLLQXREVDA-UHFFFAOYSA-N 455.408 1.768 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 39969234 XLFZHLKFLGIPTN-UHFFFAOYSA-N 482.421 1.314 5 40 JDBB Cc1ccc(Cn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4ccccc4nc32)cc1 9424435 UZVDPICYALPTBI-UHFFFAOYSA-N 472.549 1.547 5 40 JDBB O=[N+]([O-])c1ccccc1S(=O)(=O)NCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] 3115860 SQCARJJMBMCNKD-UHFFFAOYSA-N 458.474 1.540 5 40 JDBB CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O 10247726 ABCKIMIOOSHRDZ-UHFFFAOYSA-N 467.438 1.167 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CNC(=O)c3cc(Cl)cc([N+](=O)[O-])c3)CC2)cc1 2622309 UYXLJOGQQVSQJS-UHFFFAOYSA-N 480.930 1.820 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(C[C@H](O)c2ccc(F)cc2)CC1 32900825 NNQJXYLLQJZNMO-QFIPXVFZSA-N 494.545 1.610 5 40 JDBB Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 106021196 RSLWBISIEDBBKM-LONFEIEESA-N 463.450 1.094 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c(OC)c1 408651837 FIJYEQMPQDVFBU-AWEZNQCLSA-N 486.437 1.287 5 40 JDBB CCCCn1c(N)c(N(CCOC)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(=O)[nH]c1=O 14624623 BGCHFVFJXNNMRM-UHFFFAOYSA-N 474.518 1.721 5 40 JDBB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)C1=O 9467225 OKVJVNJYCIPDLS-HSZRJFAPSA-N 481.465 1.850 5 40 JDBB COCCOC(=O)[C@@H](C(C)=O)C(c1cccc([N+](=O)[O-])c1)[C@H](C(C)=O)C(=O)OCCOC 16138805 HKIRWZQUIMRINP-ROUUACIJSA-N 453.444 1.468 5 40 JDBB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCOCC2)c1)c1cccc([N+](=O)[O-])c1 224718477 DSPQHAAIJWMWJC-UHFFFAOYSA-N 462.528 1.509 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 9634786 PHIIZNSIZZSHGK-UHFFFAOYSA-N 466.516 1.084 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222613255 JPCMFRUQWWKXKM-AWEZNQCLSA-N 496.517 1.672 5 40 JDBB COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2C1 9252955 DGLRVUMSDVUZHM-AUSIDOKSSA-N 465.466 1.549 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4ccco4)c3nc12 8663643 VFQMVJYNJZIJNG-UHFFFAOYSA-N 462.510 1.140 5 40 JDBB Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)cc1 15443419 DTTDONFKFAHDCK-UHFFFAOYSA-N 480.569 1.808 5 40 JDBB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1 10187826 JMKWUSVEIJDKGA-UHFFFAOYSA-N 470.463 1.882 5 40 JDBB CCc1ccccc1NC(=O)CN(C)C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1 13110008 NLOSICNLDIPUDM-UHFFFAOYSA-N 477.495 1.815 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21 16038992 UKGMDYUNJSMBBL-RZXSNQJFSA-N 474.429 1.963 5 40 JDBB O=C(Cc1ccc([N+](=O)[O-])cc1)NCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 11027507 RPLULRDHUNGQQS-UHFFFAOYSA-N 450.492 1.545 5 40 JDBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1ccncc1 101101608 XZXRQFPTMFZANV-MEFGMAGPSA-N 461.478 1.917 5 40 JDBB O=[N+]([O-])c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3-n3cnnc3)CC2)c(-n2cnnc2)c1 226298813 OSRFIYHJJQHXFL-UHFFFAOYSA-N 462.430 1.991 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224726530 GOKPFFYJMXUPRF-UHFFFAOYSA-N 476.555 1.818 5 40 JDBB COC(=O)[C@H](C)NC(=O)c1c2nc3c(C(=O)N[C@@H](C)C(=O)OC)ccc(C)c3oc-2c(C)c(=O)c1N 5496133 SOKUHRMIFLQIOP-RYUDHWBXSA-N 498.492 1.074 5 40 JDBB O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NC[C@@H](O)c1ccccc1 9469455 CSPRTJWEVRNUSC-HXUWFJFHSA-N 474.495 1.928 5 40 JDBB C[C@@H]1CN(C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@@H](C)O1 97527637 VIVWGEJMPLTBKH-IAGOWNOFSA-N 469.608 1.831 5 40 JDBB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=c5ccccc5=CN4[C@H](C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 101363403 NJDRBPFGUOOCDE-LIONHTAISA-N 495.491 1.877 5 40 JDBB COc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O 139101882 HCIKSRPBFNPJQT-ZDUSSCGKSA-N 456.411 1.279 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(Cc4ccc(F)cc4)c3nc12 2441853 NGXGUJOGILOKBV-UHFFFAOYSA-N 490.539 1.686 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222855156 OLTUBQBCNBWDHK-INIZCTEOSA-N 492.554 1.841 5 40 JDBB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](C)O)cc1 8943374 PYZZHLSAFMJNJP-KUHUBIRLSA-N 465.484 1.421 5 40 JDBB CC[C@H](C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1CCS(=O)(=O)C1 24770200 MCMBOIDOXJYXQZ-RDJZCZTQSA-N 483.543 1.402 5 40 JDBB COC(=O)CNC(=O)Cc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2[N+](=O)[O-])cc1 48374117 PQLCNTMSVRQRIG-UHFFFAOYSA-N 461.427 1.705 5 40 JDBB CCOc1ccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1[N+](=O)[O-] 11689612 LMWMLHAIFAJHNU-UHFFFAOYSA-N 491.478 1.805 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2C=CC=NN21 229618180 UKGMDYUNJSMBBL-ZXNZYJFHSA-N 474.429 1.963 5 40 JDBB COC(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S1(=O)=O 36231199 XFDBQRPYNNBGRW-TVFCKZIOSA-N 493.450 1.387 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1C 138970560 UPHIXPLPUHXXHQ-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 1630988 DOQZXRRGTLVIJP-INIZCTEOSA-N 466.406 1.482 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O 35851800 YPKAFVXLYXTZST-FQEVSTJZSA-N 463.494 1.879 5 40 JDBB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 138662873 MSCRBTPTHRWEAQ-OAHLLOKOSA-N 483.437 1.228 5 40 JDBB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])N1CCCc2ccccc21 9119579 YLMZXIHGKVSWBN-UHFFFAOYSA-N 461.496 1.974 5 40 JDBB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)CC2=O)cc1OC 13856701 ZIJVFMUPWWFKIH-OAHLLOKOSA-N 471.422 1.531 5 40 JDBB C[N+](C)(CCCC1=CC2=CC=CC[C@@H]2Nc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O 1570003519 JVWPKLMDOTZJMP-OLZNRLLJSA-O 457.547 1.499 5 40 JDBB COc1ccc(OC)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)c1 9127713 KSDRDJIOMKHFNX-UHFFFAOYSA-N 499.523 1.794 5 40 JDBB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9493931 XZPLAHHRXSZXGM-UHFFFAOYSA-N 480.568 1.569 5 40 JDBB CCOC(=O)/C=c1\s/c(=C/c2ccc(OC)cc2)c(=O)n1Cc1cc([N+](=O)[O-])cc2c1OCOC2 96794371 CWCJDJSHAOBHBQ-PKGURTHXSA-N 498.513 1.914 5 40 JDBB O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 4914876 BNRSIRFDVAGMLK-UHFFFAOYSA-N 456.458 1.198 5 40 JDBB CCN(CC)CCn1c(=O)c2ccc3c(=O)n(CCN(CC)CC)c(=O)c4ccc(c1=O)c2c34 5045562 BVJPPBWWKKDUGR-UHFFFAOYSA-N 464.566 1.749 5 40 JDBB C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 31633061 IGCHZYAYAKRKPI-FQEVSTJZSA-N 457.468 1.650 5 40 JDBB O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC(=O)Nc1ccc2c(c1)OCCO2 9612487 MCNYWPQYVIHWJW-UHFFFAOYSA-N 492.828 1.641 5 40 JDBB COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-] 9715625 ULKVRYPMOLTUAW-UHFFFAOYSA-N 471.513 1.734 5 40 JDBB COc1ccc(C(=O)[C@@H](C)OC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 13857229 IQZCCAHVEYQBIZ-CZUORRHYSA-N 455.423 1.911 5 40 JDBB CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC(=O)c1cccn1C 9545971 KMVBLVHZGLBWAG-HNNXBMFYSA-N 496.929 1.938 5 40 JDBB Cc1nnc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)o1 9635537 ZLBULXFSXQOCBM-UHFFFAOYSA-N 480.503 1.162 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3)C2)c1 408657322 PAZDDJNLRMJLAD-AWEZNQCLSA-N 456.411 1.279 5 40 JDBB C[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)CN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 4914912 LLIFKPFNPMWRHJ-ZIAGYGMSSA-N 484.512 1.975 5 40 JDBB Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)N1CCOCC1 9539429 DRQBXVOOOJSJQB-UHFFFAOYSA-N 463.468 1.720 5 40 JDBB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2 14357518 WODKGWJASIOPJV-LLVKDONJSA-N 450.425 1.589 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(CCOC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)cc1 19620115 PAKAHOAGRDMLES-UHFFFAOYSA-N 478.483 1.975 5 40 JDBB COc1cccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)C2=O)c1 21541010 PZETUHMRVNWGGG-SFHVURJKSA-N 474.495 1.242 5 40 JDBB COc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N(C)C)cc2)ccc1[N+](=O)[O-] 224250858 SSFTVXDWEYVZQU-UHFFFAOYSA-N 453.473 1.428 5 40 JDBB COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1[N+](=O)[O-] 13148500 DMDCDDADPALAMY-UHFFFAOYSA-N 463.468 1.293 5 40 JDBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@@H]2C1 9061136 GPHJLZIQSJPFLZ-AOMKIAJQSA-N 473.486 1.661 5 40 JDBB COc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 13857228 IQZCCAHVEYQBIZ-BBRMVZONSA-N 455.423 1.911 5 40 JDBB O=C(NC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1)c1cccnc1 62588326 BXLUUGUIEZVVGO-UHFFFAOYSA-N 475.527 1.410 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 9425875 GYSYLBNOISRBFZ-NRTGNBEESA-N 495.238 1.623 5 40 JDBB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc(F)c([N+](=O)[O-])c4)nc2=O)CCCC3)CC1 10255223 DIBTZUKCBLSNEH-UHFFFAOYSA-N 476.534 1.784 5 40 JDBB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 138726546 MLKIWVORHGWWBR-LBPRGKRZSA-N 490.856 1.932 5 40 JDBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 13006164 BEXWHVAVNYUNRL-UHFFFAOYSA-N 460.447 1.461 5 40 JDBB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(N)c([N+](=O)[O-])c2)c1C 9634627 KFBZRDRQHZWPRV-UHFFFAOYSA-N 452.445 1.029 5 40 JDBB CCn1c(=O)c(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(N)n(Cc2ccccc2)c1=O 12908480 OEAUAYDCUOPTAM-UHFFFAOYSA-N 477.433 1.048 5 40 JDBB NS(=O)(=O)c1ccc(NCCC(=O)NCc2ccccc2Cn2cccn2)c([N+](=O)[O-])c1 27256356 UMWXWMIESYKMHJ-UHFFFAOYSA-N 458.500 1.605 5 40 JDBB COC(=O)Cc1c(C(=O)OC)sc(NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)c1C(=O)OC 32810179 NIFDSWFAECWSJW-UHFFFAOYSA-N 490.450 1.933 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408665923 RUAXWUKYDSFTEA-YDIRCUSSSA-N 471.466 1.917 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222847651 SNVVWBINZKVSST-HNNXBMFYSA-N 478.527 1.533 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4915320 BEUISCKWILNFIL-LJDSDSDDSA-N 469.399 1.057 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 9284117 LBHWOGOUZXTIIT-UHFFFAOYSA-N 479.467 1.832 5 40 JDBB CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 12660114 BTMGVGLKRMWEBX-ORDFZIBCSA-N 451.432 1.046 5 40 JDBB biogenic O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1 19860357 UMSIMKLJFTZHSM-UHFFFAOYSA-N 481.479 1.845 5 40 JDBB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408657760 PILFBWJPDWWLHV-MRXNPFEDSA-N 454.439 1.887 5 40 JDBB CS(=O)(=O)CC[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O 1840020 QFNFHYFXJBFYCE-QGZVFWFLSA-N 474.447 1.420 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(N(C)C[C@H]3COc4ccccc4O3)c([N+](=O)[O-])c2)CC1 36321625 HIAPZUJZCRBSIQ-INIZCTEOSA-N 462.528 1.807 5 40 JDBB Cc1nn2c(=O)c(C(c3cccc([N+](=O)[O-])c3)c3c(O)nc4sc(C)nn4c3=O)c(O)nc2s1 13590644 FSROYHSUTAURBQ-UHFFFAOYSA-N 499.490 1.732 5 40 JDBB CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1 16636430 QFWKOIFCMCLOCM-UHFFFAOYSA-N 467.592 1.760 5 40 JDBB COc1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)c([N+](=O)[O-])c1 9442816 CHYVRCHZBRIKSX-UHFFFAOYSA-N 494.482 1.412 5 40 JDBB Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NC(=O)NCc1ccco1 8824995 QDKZWRWTYLNRKE-UHFFFAOYSA-N 461.416 1.045 5 40 JDBB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 9507665 BRXRBSKSWJWDED-UHFFFAOYSA-N 460.418 1.494 5 40 JDBB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(N)(=O)=O)ccc21 100877629 NJXVPGZPFKDRHN-ZZEZOPTASA-N 464.481 1.563 5 40 JDBB COC(=O)CSc1nnc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 223918778 OLIBJVYMYVFAPO-UHFFFAOYSA-N 489.557 1.896 5 40 JDBB N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1CCc1ccccc1 2415185 ZXWXYAGOKVIOOL-UHFFFAOYSA-N 472.549 1.433 5 40 JDBB Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccccc1[N+](=O)[O-] 9442938 BUMKEYCOKXIZCC-UHFFFAOYSA-N 452.379 1.973 5 40 JDBB CCc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408658012 KMYOKOFFZDIAEJ-HNNXBMFYSA-N 454.439 1.832 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 9562609 AVLCQMLYDLTLCE-UHFFFAOYSA-N 484.874 1.667 5 40 JDBB C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1[N+](=O)[O-] 9787684 LTXMXERASHQMMZ-CYBMUJFWSA-N 460.468 1.984 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3OC)C2)c1 408650116 AOKWDEUTGLTDAC-ZDUSSCGKSA-N 486.437 1.287 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4915302 BEUISCKWILNFIL-JAZQRGJZSA-N 469.399 1.057 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4420745 VEUZOPHINRTGCP-LJDSDSDDSA-N 468.415 1.090 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2SC)cc1[N+](=O)[O-] 9493533 WXSPMGUHHHGGTK-UHFFFAOYSA-N 468.513 1.819 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1[N+](=O)[O-] 8826488 OFJNQBKSSNJJPO-UHFFFAOYSA-N 488.881 1.914 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c(C)c1 408651294 DCNDIFIAMKSGFU-INIZCTEOSA-N 454.439 1.887 5 40 JDBB CCOC(=O)C1=C(COc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])NC(=O)N[C@@H]1C 9500805 AILXSCVTCYBBSD-GFCCVEGCSA-N 468.488 1.277 5 40 JDBB O=C1[C@@H]2[C@H]3C=C[C@](CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)[C@@H]2C(=O)N1Cc1ccccc1 12376396 GQXMOYMENDCZKV-NXWNEQKCSA-N 469.475 1.382 5 40 JDBB CC1CCN(c2ccc(C(=O)N3CCN(C(=O)[C@@H]4CCS(=O)(=O)C4)CC3)cc2[N+](=O)[O-])CC1 12624721 HNZVOGIZWUHISH-GOSISDBHSA-N 478.571 1.550 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)cc1[N+](=O)[O-] 12984244 WTFTUEUDXXYMEH-UHFFFAOYSA-N 476.511 1.256 5 40 JDBB COc1ccccc1CNC[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 40459281 BPAIYUVFXUHVBR-KRWDZBQOSA-N 465.528 1.917 5 40 JDBB COC[C@@H](C)NS(=O)(=O)c1ccc(Sc2nc(C)c(CC(N)=O)s2)c([N+](=O)[O-])c1 9515361 IVBKNNCNAXDHCR-SECBINFHSA-N 460.559 1.852 5 40 JDBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N/C(=O)c1ccncc1 13115683 XZXRQFPTMFZANV-SZXQPVLSSA-N 461.478 1.917 5 40 JDBB COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] 13148499 LOAMNLUCUCXZEI-UHFFFAOYSA-N 477.495 1.602 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4915308 BEUISCKWILNFIL-VYJAJWGXSA-N 469.399 1.057 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-] 9550756 KIOABKVIZUQSSO-UHFFFAOYSA-N 467.525 1.797 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 5551904 IHHMHEJEWLLMLL-HVTWWXFQSA-N 485.467 1.770 5 40 JDBB CC1CCN(S(=O)(=O)c2ccc(N3CCN([C@@H](C)C(=O)NC4CC4)CC3)c([N+](=O)[O-])c2)CC1 22196013 WTEQYERVTLZVCH-KRWDZBQOSA-N 479.603 1.805 5 40 JDBB COc1ccccc1N1C[C@@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)CC1=O 1547205967 GJKIOUVDRQVWPC-PMPSAXMXSA-N 452.467 1.764 5 40 JDBB biogenic C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)C1=O 31633064 IGCHZYAYAKRKPI-HXUWFJFHSA-N 457.468 1.650 5 40 JDBB O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)N1CCC(c2ccccc2)=N1 9666573 LJVNUJLPLNFPET-UHFFFAOYSA-N 450.407 1.761 5 40 JDBB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 9971345 KQSWUIXKQSVDBT-VSYZPCHJSA-N 451.460 1.889 5 40 JDBB Cn1cnc([N+](=O)[O-])c1N1CCN(CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)CC1 31791859 DGAWWTZOSSQUGC-UHFFFAOYSA-N 456.912 1.146 5 40 JDBB CC[C@H](C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1 23823372 RTUKTDZRXIJFIP-INIZCTEOSA-N 455.581 1.662 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1C(=O)C(=O)N(c2cc([N+](=O)[O-])ccc2OC)C1=O 5663384 UBPHLDVZCHBMJW-HNNXBMFYSA-N 458.339 1.217 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408670346 XCQYYXADSGBBQJ-ZDUSSCGKSA-N 456.411 1.279 5 40 JDBB COC(=O)c1cc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc(C(=O)OC)c1 9962887 IKEWFIWEBUSIGO-UHFFFAOYSA-N 480.451 1.981 5 40 JDBB CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nn2)CC1 15391633 ZBKRGMJZSBGCMW-UHFFFAOYSA-N 461.548 1.038 5 40 JDBB CC(C)NC(=O)C1CCN(C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1 199404545 IRCBZPAXSJDYCP-HXUWFJFHSA-N 454.483 1.944 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 9128757 NWGXOUHOSWNFRI-UHFFFAOYSA-N 451.501 1.784 5 40 JDBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O 9373501 RAIGCNIGRCRHCZ-UHFFFAOYSA-N 495.466 1.125 5 40 JDBB C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1[N+](=O)[O-] 9787683 LTXMXERASHQMMZ-ZDUSSCGKSA-N 460.468 1.984 5 40 JDBB CN1CCN(c2ccc(C(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)cc2[N+](=O)[O-])CC1 21677045 XFLSAPXGRGETMZ-OAQYLSRUSA-N 453.499 1.843 5 40 JDBB COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)N(Cc1ccccc1)C2=O)OC 9302874 FORRVQDFPMKVSL-QHCPKHFHSA-N 468.466 1.841 5 40 JDBB O=C(COC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)NCC(=O)Nc1ccc(F)c(F)c1 19355980 NWQDCUHCVQYSKX-UHFFFAOYSA-N 492.391 1.859 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN3CN(S(=O)(=O)c4ccc(C)cc4)C[C@]([N+](=O)[O-])(C3)C2)cc1 33350422 XQXYUFLTCDIHGQ-NRFANRHFSA-N 494.595 1.287 5 40 JDBB COc1ccc(CNC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1OC 44900661 AITGMNCKRLZWTH-UHFFFAOYSA-N 453.473 1.703 5 40 JDBB O=c1[nH]c2cc3c(cc2cc1CN(CCCO)S(=O)(=O)c1ccccc1[N+](=O)[O-])OCCO3 6446147 QXFAHRPBVHFEAX-UHFFFAOYSA-N 475.479 1.781 5 40 JDBB Nc1c(C(=O)c2ccccc2O)cnn1-c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] 12528817 QYPUDBGZSBKYQE-UHFFFAOYSA-N 473.467 1.320 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 39969230 FOYAJHVLUHCZEL-UHFFFAOYSA-N 480.886 1.689 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1[N+](=O)[O-] 408671440 YCQWCUWUNAZQDH-ZDUSSCGKSA-N 485.409 1.487 5 40 JDBB O=C([C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9661783 NWQCGWYHQKEJMH-AZUAARDMSA-N 494.957 1.721 5 40 JDBB CC(=O)O[C@@H](COc1ccc([N+](=O)[O-])cc1)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C 8951394 GEDGYJVMNMLDDE-QGZVFWFLSA-N 486.485 1.333 5 40 JDBB Cn1c(=O)c(=O)[nH]c2c(=O)oc3ccc(S(=O)(=O)NCCc4ccc(Cl)cc4)cc3c21 9606267 ZHJKYMAPOOMPJY-UHFFFAOYSA-N 461.883 1.508 5 40 JDBB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1[N+](=O)[O-] 9717035 UFSIEUHJGYYEQJ-UHFFFAOYSA-N 476.511 1.705 5 40 JDBB Cn1cnnc1Sc1ccc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1[N+](=O)[O-] 3486684 IAZPUQWAOYGHHR-UHFFFAOYSA-N 460.428 1.650 5 40 JDBB O=C(Cc1ccc(Br)cc1)NCCNC(=O)c1nc(Cn2ccc([N+](=O)[O-])n2)no1 15082092 MTNZAFRFQJXJJS-UHFFFAOYSA-N 478.263 1.074 5 40 JDBB COC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)N[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S1(=O)=O 36231201 XFDBQRPYNNBGRW-BRSBDYLESA-N 493.450 1.387 5 40 JDBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1cccnc1 31937216 JLBRUAJQHRWMBQ-MEFGMAGPSA-N 461.478 1.917 5 40 JDBB C[C@@H](C(=O)NCc1cccc(CN2CCOCC2)c1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224745783 IBFAHNBONCVGKS-KRWDZBQOSA-N 476.555 1.898 5 40 JDBB CN(C)S(=O)(=O)c1cccc(COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nnnn2C)c1 9390569 AEASCOMVTUFSLN-UHFFFAOYSA-N 478.512 1.877 5 40 JDBB O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12998990 IJTZDGQFQCJZAS-UHFFFAOYSA-N 462.484 1.374 5 40 JDBB Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4)c(=N)n(CCN4CCOCC4)c3nc12 2701102 KYEZAXFPAQQNRA-UHFFFAOYSA-N 472.549 1.699 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)O)CC(c2ccccc2OCC(N)=O)=NO1 8768328 FUHNJOUACJTWBC-OAQYLSRUSA-N 472.410 1.444 5 40 JDBB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)C1=O 9467222 OKVJVNJYCIPDLS-QHCPKHFHSA-N 481.465 1.850 5 40 JDBB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2c(F)cccc2Cl)c([N+](=O)[O-])c1 24522585 HIAOPAWUOOXVMU-UHFFFAOYSA-N 473.866 1.834 5 40 JDBB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408673108 YRUOXNPCUURYKO-HNNXBMFYSA-N 484.421 1.057 5 40 JDBB Cn1c(Cn2cnc([N+](=O)[O-])n2)nnc1SCC(=O)Nc1ccc(Br)cc1 3624458 LHXLFGRAXWJNHQ-UHFFFAOYSA-N 453.282 1.856 5 40 JDBB O=C(c1ccc(N2CCCS2(=O)=O)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 14117077 DXEUQYCRAFEEJN-UHFFFAOYSA-N 494.551 1.281 5 40 JDBB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1O)Nc1cc([N+](=O)[O-])ccc1F 3269454 KNZJEIFIMODLOF-UHFFFAOYSA-N 483.430 1.256 5 40 JDBB CCOC(=O)/C=c1\s/c(=C/c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1CC(=O)N1CCC[C@H](C)C1 96794289 DXIKDNONLCWNGF-UVGLHILUSA-N 493.969 1.902 5 40 JDBB O=[N+]([O-])c1cccc(S(=O)(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 224301916 SOUJKGUEVQDOHL-UHFFFAOYSA-N 455.514 1.737 5 40 JDBB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 408630144 OGOPJXFOKGRLNR-UHFFFAOYSA-N 464.500 1.766 5 40 JDBB COC(=O)[C@@H](C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1nc2ccc([N+](=O)[O-])cc2nc1O 8659607 SQHPFUOMSJZINT-CQSZACIVSA-N 455.339 1.616 5 40 JDBB CC(C)CNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9714784 KILZKEFBYWLFKO-UHFFFAOYSA-N 454.549 1.604 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC3)cc1 9708497 CFDYPZWMOBGBEI-UHFFFAOYSA-N 497.551 1.805 5 40 JDBB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])NCc1ccc2c(c1)OCO2 9955262 GDMGCVRFRUAPNE-UHFFFAOYSA-N 463.468 1.803 5 40 JDBB NC(=O)c1ccc(SCC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1 25557629 ARNSUBPRDPRMEO-UHFFFAOYSA-N 458.496 1.575 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1cccnc1[N+](=O)[O-] 9717094 KFYIDMNEXCAYLX-UHFFFAOYSA-N 452.445 1.037 5 40 JDBB Cc1ccc([N+](=O)[O-])c(C)c1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 12947731 YTXPQYNVIKRWIZ-UHFFFAOYSA-N 491.522 1.895 5 40 JDBB CCOC(=O)C1=C(COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)NC(=O)N[C@H]1c1ccco1 18351023 INNMFXMQIZCGRG-SFHVURJKSA-N 498.404 1.198 5 40 JDBB Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCN3CCOCC3)c2=N)cc1 2392140 WQCYBSYUQRZBJK-UHFFFAOYSA-N 472.549 1.699 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 3956708 ILJYBOOYGRDODX-OUUBHVDSSA-N 469.399 1.057 5 40 JDBB biogenic O=C(C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)OCCc1ccccc1 12137622 ZOZVMRCDBYZKJT-SFHVURJKSA-N 470.507 1.586 5 40 JDBB COC(=O)c1ccc(COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 32911189 SYEIRRVVQRYEPT-WBVHZDCISA-N 464.452 1.249 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 9112364 KTLCZHBCFXEGMR-UHFFFAOYSA-N 469.497 1.061 5 40 JDBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cccnc1 102593464 IMMIMBZRWLQRDQ-MEFGMAGPSA-N 461.478 1.999 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)Cc3ccccc3[N+](=O)[O-])CC2)c(C)c1 11467160 BEGHTQTYYYLJKO-UHFFFAOYSA-N 475.523 1.830 5 40 JDBB O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)OCCc1ccccc1 12137623 ZOZVMRCDBYZKJT-GOSISDBHSA-N 470.507 1.586 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1[N+](=O)[O-] 14114082 LMYKCIYNUJUBAG-UHFFFAOYSA-N 471.495 1.936 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)CC1 22611896 WBYPLULGXPFEQA-IRXDYDNUSA-N 468.576 1.529 5 40 JDBB O=C([C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9661784 NWQCGWYHQKEJMH-QUCCMNQESA-N 494.957 1.721 5 40 JDBB CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CCCN4CCOCC4)c(=O)c3cc2c1=O 40399108 WVWAULPABYMJDU-UHFFFAOYSA-N 492.536 1.631 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1C(=O)C(=O)N(c2cc([N+](=O)[O-])ccc2OC)C1=O 1573047 UBPHLDVZCHBMJW-OAHLLOKOSA-N 458.339 1.217 5 40 JDBB Cc1nn(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1[N+](=O)[O-] 15505631 RKDMOOCAEAARCL-UHFFFAOYSA-N 457.896 1.721 5 40 JDBB CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1CC(=O)NC(N)=O 12565871 PDASVUOBQIGKGC-HOYZAGQZSA-N 498.517 1.497 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@]1(CC(=O)O)CC(c2ccc(OCC(N)=O)cc2)=NO1 15972539 CKWQVSKCFUPEGF-OAQYLSRUSA-N 472.410 1.444 5 40 JDBB CC[C@H](C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 24770178 MCMBOIDOXJYXQZ-DOTOQJQBSA-N 483.543 1.402 5 40 JDBB O=C(c1ccc([N+](=O)[O-])cc1)N1CCN2CN(C(=O)c3ccc([N+](=O)[O-])cc3)C[C@@]([N+](=O)[O-])(C2)C1 100673692 OCSFZEVVNDGJQF-OAQYLSRUSA-N 484.425 1.390 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] 9512099 PSLDSKKDZNATEQ-UHFFFAOYSA-N 494.570 1.567 5 40 JDBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1ccccc1OC)c1nc2ccc([N+](=O)[O-])cc2nc1O 102980385 OKAWKHJHFKJJAN-HNNXBMFYSA-N 468.378 1.286 5 40 JDBB CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NC(=O)c1cccn1C 9545970 KMVBLVHZGLBWAG-OAHLLOKOSA-N 496.929 1.938 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 408546556 UJILEXQEFALMDQ-UHFFFAOYSA-N 454.417 1.925 5 40 JDBB Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 17179528 IJDKBSIKYLCDHT-UHFFFAOYSA-N 465.557 1.965 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O 22367532 SSMMQFCEYKSLBW-ZDUSSCGKSA-N 485.540 1.650 5 40 JDBB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n12 100647058 DFOBXCXKNQINJN-PFXFWSGPSA-N 451.460 1.767 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c(OC)c1 408651839 FIJYEQMPQDVFBU-CQSZACIVSA-N 486.437 1.287 5 40 JDBB N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 2696008 XSQIWPVSDJMMGL-UHFFFAOYSA-N 458.522 1.391 5 40 JDBB COCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2c1=O 4766437 IRHCQLOJOUYQDA-UHFFFAOYSA-N 453.455 1.207 5 40 JDBB CC(C)(C)OC(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 16322942 VCWINMOJOGNKQE-LJQANCHMSA-N 499.524 1.902 5 40 JDBB Cc1ccc([C@]2(C)NC(=O)N(CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 13097694 YNKGUFQSXIKKPX-QFIPXVFZSA-N 487.538 1.634 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1cccc([N+](=O)[O-])c1 408639739 YLMSNBOBQOEDEH-CYBMUJFWSA-N 456.367 1.422 5 40 JDBB CC1CCN(c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2[N+](=O)[O-])CC1 9631217 YDUPKGRLPHJJDP-UHFFFAOYSA-N 464.500 1.800 5 40 JDBB Cn1c(=O)c2cc3c(=O)n(C)c(=O)n(Cc4ccccc4)c3nc2n(Cc2ccccc2)c1=O 3286578 QOBPJKCNKPMNKC-UHFFFAOYSA-N 455.474 1.205 5 40 JDBB O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 15712075 SCVLWPHRNZVWKT-UHFFFAOYSA-N 483.506 1.398 5 40 JDBB COc1ccccc1CNC[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-] 40459283 BPAIYUVFXUHVBR-QGZVFWFLSA-N 465.528 1.917 5 40 JDBB CC(C)C[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1 15721214 KKTHNFIJCQMQOR-INIZCTEOSA-N 465.507 1.705 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(NCC3(N4CCOCC4)CCCCC3)c([N+](=O)[O-])c2)CC1 9743511 XUXNMMDYAJVBRM-UHFFFAOYSA-N 481.619 1.978 5 40 JDBB Cn1nnnc1Sc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1[N+](=O)[O-] 25426705 NYPVSEDHXZGCIN-UHFFFAOYSA-N 483.510 1.956 5 40 JDBB COc1ccccc1N1C[C@H](C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc([N+](=O)[O-])c2=O)CC1=O 1547205966 GJKIOUVDRQVWPC-OWCLPIDISA-N 452.467 1.764 5 40 JDBB biogenic COC(=O)[C@@H](C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2nc1O 8663803 OZVPNBFAEZUYSK-CQSZACIVSA-N 459.802 1.944 5 40 JDBB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 12522267 YMMZKLISVOQOKL-UHFFFAOYSA-N 476.511 1.705 5 40 JDBB O=[N+]([O-])c1ccc(-c2nnn(CCOCCn3nnc(-c4ccc([N+](=O)[O-])cc4)n3)n2)cc1 8445180 YFQBLLUJZHXVBD-UHFFFAOYSA-N 452.391 1.527 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)c([N+](=O)[O-])c1 12660335 GWUWDJLWRPSZHT-FSNPWBFUSA-N 481.458 1.055 5 40 JDBB biogenic O=c1c2cc3c(=O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c3cc2c(=O)n1-c1cccc([N+](=O)[O-])c1 13549906 HUWPVFBZOYDPCF-UHFFFAOYSA-N 458.342 1.707 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccc([N+](=O)[O-])c5cnccc45)CC3)nc2)CC1 24528907 GTYAMBMMFGUXIM-UHFFFAOYSA-N 497.581 1.801 5 40 JDBB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCN(c3ccccc3[N+](=O)[O-])CC2)C1=O 30911207 OCKODBZHSJELBQ-QHCPKHFHSA-N 466.498 1.605 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCc3ccccc3)c(=O)n2c1 15952834 UNNVWRNCUYENPC-UHFFFAOYSA-N 486.576 1.742 5 40 JDBB O=C(CN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-] 40135406 FUXJHWNLUBAYIE-UHFFFAOYSA-N 463.903 1.953 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC(=O)N3)CC1 38828203 PYFUPVQDQXSOQN-HNNXBMFYSA-N 484.469 1.522 5 40 JDBB CN1CCN(c2ccc(C(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)cc2[N+](=O)[O-])CC1 21677043 XFLSAPXGRGETMZ-NRFANRHFSA-N 453.499 1.843 5 40 JDBB CCOc1cc(C(=O)N(Cc2ccco2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c([N+](=O)[O-])cc1OC 32803029 XOFYSDABSKEDSR-CVEARBPZSA-N 454.457 1.395 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 16013245 SDBUTYOFVWEMJA-SAQZZPNQSA-N 497.895 1.747 5 40 JDBB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc2sc3c(c12)CCC3 21849208 BIXYNIZTZSRKKP-UHFFFAOYSA-N 475.552 1.888 5 40 JDBB O=C(N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 22205120 TYFYVTPWPIXEAG-PELKAZGASA-N 475.694 1.706 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc2c(c1)OC(F)(F)O2 35526357 NMYDJAHZMZBAIS-UHFFFAOYSA-N 484.437 1.861 5 40 JDBB CN1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](Cn5c4cccc5=O)[C@@H]23)CC1 1547138238 CSIACSIYCHUKQL-UOUMEPNKSA-N 463.538 1.695 5 40 JDBB CN(C)CCNC(=O)CN1CCN(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CC1 13628253 MZAGVMMLTGIYGP-UHFFFAOYSA-N 466.538 1.147 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1 20478809 UHWVOZOBIDUODI-UHFFFAOYSA-N 470.485 1.588 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC(=O)N3)CC1 38828349 ILHUAJIHPXOIGI-OAHLLOKOSA-N 498.496 1.831 5 40 JDBB COC(=O)c1cc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc(C(=O)OC)c1 10327868 NVVHULDWOIQZGK-UHFFFAOYSA-N 479.467 1.881 5 40 JDBB Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)c(C)c1Br 21455230 WMLRHGONKQSROB-UHFFFAOYSA-N 492.290 1.762 5 40 JDBB COC(=O)c1ccc(COC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 9539816 AIINQSUBKXYWKF-AEFFLSMTSA-N 464.452 1.249 5 40 JDBB COc1ccc(N2C[C@@H](C(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)CC2=O)cc1 604404562 DLUQUCZBDJXNKO-JYJNAYRXSA-N 452.467 1.764 5 40 JDBB biogenic CCOC(=O)C(C(=O)OCC)[C@@H](C1=C(C)[C@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1 16682146 FEQGKSGRJVBYQY-CVEARBPZSA-N 455.485 1.869 5 40 JDBB O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224429352 GKYPSGRGUYLHNG-RUDMXATFSA-N 461.496 1.824 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 10256561 YDPFCJNAJFYHNH-UHFFFAOYSA-N 494.537 1.997 5 40 JDBB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C)nc3[N+](=O)[O-])CC2)cc1 12509735 PAWIOAOLIRMDFG-UHFFFAOYSA-N 464.500 1.609 5 40 JDBB CCn1c(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 9634197 TVPPGDPTUZQTSL-UHFFFAOYSA-N 464.504 1.771 5 40 JDBB C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1 245228083 CBPSEXYMNDVSOW-HOCLYGCPSA-N 453.517 1.633 5 40 JDBB CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@H]3OC(C)(C)O[C@H]3[C@H]2O1 8738224 BTMGVGLKRMWEBX-JMIFQINSSA-N 451.432 1.046 5 40 JDBB Cc1c(C(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cccc1[N+](=O)[O-] 10153125 RFMVMOZJBXEUAB-NRFANRHFSA-N 465.510 1.583 5 40 JDBB O=C(c1ccc([N+](=O)[O-])cc1)N1CN2CN(C(=O)c3ccc([N+](=O)[O-])cc3)CC([N+](=O)[O-])(C2)C1 100575552 HVGNYEXLDJYVLZ-UHFFFAOYSA-N 470.398 1.347 5 40 JDBB O=C(COc1ccccc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 2639338 DRLLFDCPDKPTBO-UHFFFAOYSA-N 463.468 1.278 5 40 JDBB CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1 10031053 XEAZXWSKFDJUNK-UHFFFAOYSA-N 468.919 1.887 5 40 JDBB CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CCN4CCOCC4)c(=O)c3cc2c1=O 40399109 PTDDODNYSCGITK-UHFFFAOYSA-N 478.509 1.241 5 40 JDBB CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@H](O)[C@H](CO)O3)c2n1 5663163 LJCIZKLYRPZBHU-ULQDDVLXSA-N 486.485 1.591 5 40 JDBB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 10356805 IGCBYRIOCKZNHQ-UHFFFAOYSA-N 479.467 1.881 5 40 JDBB COc1ccc(OC)c2c1CN(c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)C[C@H]2O 23042821 IDHPPQUAULXNOQ-QGZVFWFLSA-N 479.511 1.687 5 40 JDBB CN(c1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1)S(C)(=O)=O 409118746 PZKFQMPBCVUHEB-UHFFFAOYSA-N 456.502 1.395 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4204385 BEUISCKWILNFIL-OUUBHVDSSA-N 469.399 1.057 5 40 JDBB biogenic,in-vitro CS(=O)(=O)CC[C@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409184079 WOLLJRKMRUOIIU-MRXNPFEDSA-N 491.434 1.646 5 40 JDBB CC[C@@H](C)N(C(=O)COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 9121301 HQFWUOOOGFNNLE-NVXWUHKLSA-N 483.543 1.402 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-] 9512109 VDOXIAKAZJRKQV-UHFFFAOYSA-N 490.416 1.538 5 40 JDBB COc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)cc1OC 408662766 XWVQIADFDFFFMG-CQSZACIVSA-N 486.437 1.287 5 40 JDBB NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)sc2c1CCC2 36398746 PSVPLLBVLLFCDK-UHFFFAOYSA-N 493.567 1.189 5 40 JDBB C[C@@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccccc1 408662114 XDWVUNUCSPCFRP-GDBMZVCRSA-N 454.439 1.509 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 10256499 LKWVUEXBAWALBP-UHFFFAOYSA-N 480.510 1.938 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN(CC(=O)N2C[C@H](C)C[C@@H](C)C2)CC1 604164793 QWLCZBGKOCJDJK-HZPDHXFCSA-N 461.519 1.191 5 40 JDBB C[C@@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)Nc1ccc2c(c1)OCCO2 3468005 VJIDPQUHKVRZNR-LLVKDONJSA-N 455.379 1.532 5 40 JDBB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H](C)O)cc1 8943385 PYZZHLSAFMJNJP-LIRRHRJNSA-N 465.484 1.421 5 40 JDBB C=C/C=C/OCC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1CCOC 102880319 AOGRGONIUWRNEY-SQKRQBDJSA-N 466.494 1.924 5 40 JDBB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408657427 KCANCAKDABJQPI-ZDUSSCGKSA-N 456.411 1.279 5 40 JDBB COc1ccccc1CCNc1ccc(S(=O)(=O)NCCN2CCOCC2)cc1[N+](=O)[O-] 25285723 FSJCMSOZBWZXHC-UHFFFAOYSA-N 464.544 1.869 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccc(F)c(F)c1F 89793783 DJAHNBKVVAQWSA-UHFFFAOYSA-N 458.418 1.957 5 40 JDBB Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 2223389 FYCHGBFJAPARDB-UHFFFAOYSA-N 479.562 1.602 5 40 JDBB CN(C)CCNS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1 8687826 PBDMGERAAPHJJC-UHFFFAOYSA-N 451.524 1.900 5 40 JDBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1 25355981 HTFNQKNFSVCDPQ-UHFFFAOYSA-N 475.454 1.970 5 40 JDBB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 100895694 KQSWUIXKQSVDBT-IUNMBSEESA-N 451.460 1.889 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 9359505 SDBUTYOFVWEMJA-XWIDLSQFSA-N 497.895 1.747 5 40 JDBB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1cccc([N+](=O)[O-])c1 22908889 OGLCCWAIVRDIDS-UHFFFAOYSA-N 459.528 1.703 5 40 JDBB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 34800954 ITJWTNSWPRNTQS-OAHLLOKOSA-N 476.511 1.335 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222609038 YTORTVCMPHVUSM-CQSZACIVSA-N 466.491 1.663 5 40 JDBB O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1 10256558 LUHGANDDDWIYSU-UHFFFAOYSA-N 480.510 1.689 5 40 JDBB Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c(C)c1[N+](=O)[O-] 12807002 ARNXFSQPNQOFOP-UHFFFAOYSA-N 479.515 1.103 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 22065123 ILJYBOOYGRDODX-UJMXGEILSA-N 469.399 1.057 5 40 JDBB biogenic Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 16875364 NAKVAPNFTGWEID-AWEZNQCLSA-N 461.500 1.453 5 40 JDBB CCOC(=O)C1CCN(C(=O)[C@H](C)OC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 24838433 MAMWPLRRENSCCU-HNNXBMFYSA-N 463.487 1.778 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@H](C)C2)CC1 604164791 QWLCZBGKOCJDJK-HOTGVXAUSA-N 461.519 1.191 5 40 JDBB O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1[N+](=O)[O-] 2135628 DPZKNOULUUNYQK-UHFFFAOYSA-N 450.498 1.743 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408670343 XCQYYXADSGBBQJ-CYBMUJFWSA-N 456.411 1.279 5 40 JDBB CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9511998 DTIAMOJXTOGUPU-MRXNPFEDSA-N 453.517 1.778 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21 103529957 UKGMDYUNJSMBBL-QYRPDUKASA-N 474.429 1.963 5 40 JDBB C[C@H](NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccccc1 408662116 XDWVUNUCSPCFRP-GOEBONIOSA-N 454.439 1.509 5 40 JDBB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 9119742 WBBUFPFXOKSQQM-JOCHJYFZSA-N 453.407 1.898 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCN(S(=O)(=O)c2ccccc2)CC1 9131010 UYXQTTVEKMLNCM-UHFFFAOYSA-N 496.567 1.127 5 40 JDBB CC[C@@H](C)N(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)[C@H]1CCS(=O)(=O)C1 24770192 MCMBOIDOXJYXQZ-WBVHZDCISA-N 483.543 1.402 5 40 JDBB CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 12659975 BEUISCKWILNFIL-YHDCXSKOSA-N 469.399 1.057 5 40 JDBB biogenic COc1ccc([C@@H]2OC[C@@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@H](O)[C@H]3O2)cc1 255976918 HOEPAZQRIWDZCE-GCOBIYGJSA-N 460.439 1.687 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1cccc(CN2CCOCC2)c1)S(C)(=O)=O 224721384 NNLUVGPODKLBMI-UHFFFAOYSA-N 492.554 1.518 5 40 JDBB C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 15721957 IQYNDHOCCCUVDQ-YSSFQJQWSA-N 453.499 1.599 5 40 JDBB COc1cc(OC)cc(N2C(=O)C[C@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)c1 100210046 MQMDNNXPZYIWRQ-IBGZPJMESA-N 455.471 1.898 5 40 JDBB Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCO5)c(-c4cccc([N+](=O)[O-])c4)cn23)n(C)c1=O 9126749 UPAVEDAOHANALB-UHFFFAOYSA-N 460.406 1.980 5 40 JDBB CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1 3451220 TYLDWGIRMXEPKF-LBPRGKRZSA-N 479.467 1.830 5 40 JDBB CN1CCN(n2c3c(c(SCC(=O)Nc4cccc([N+](=O)[O-])c4)nc2=O)CCCC3)CC1 10255206 HIDWGJYZJRZWPJ-UHFFFAOYSA-N 458.544 1.645 5 40 JDBB CCOc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 25562141 IUFSXUHCBYGAFM-GOSISDBHSA-N 465.528 1.740 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc([N+](=O)[O-])cc1 408637034 FOGNMUPURYUMCP-ZDUSSCGKSA-N 456.367 1.422 5 40 JDBB COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408673110 YRUOXNPCUURYKO-OAHLLOKOSA-N 484.421 1.057 5 40 JDBB O=C(c1ccc(F)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 8893229 OXIGBGZPSNDSCT-UHFFFAOYSA-N 478.502 1.717 5 40 JDBB Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-] 10532208 UDSOEQPMZMNBSI-UHFFFAOYSA-N 498.901 1.647 5 40 JDBB COc1cc(OC)cc(N2C(=O)C[C@@H](NC3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)c1 18217947 MQMDNNXPZYIWRQ-LJQANCHMSA-N 455.471 1.898 5 40 JDBB CC1(C)O[C@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@@H]1O[C@H]2C(=O)NCC(=O)Nc1cccc([N+](=O)[O-])c1 33681884 RWGMMJZOUYHWHT-UJHHCITNSA-N 451.432 1.046 5 40 JDBB Cc1ccc(CN(CCN(C)C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])o1 48312425 LBUXCWMUNURDCD-UHFFFAOYSA-N 474.561 1.499 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 169684113 HXZSKXIMDVXOCI-NXEZDXNNSA-N 495.238 1.623 5 40 JDBB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408657893 PSUZKTDEDJERDU-INIZCTEOSA-N 454.439 1.832 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 16742643 PLYBUWZRYXNJKV-UHFFFAOYSA-N 473.537 1.094 5 40 JDBB COC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 9971331 HOZXGRGHOSWJSW-SUJFRNQASA-N 467.459 1.473 5 40 JDBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15719859 VCPOIJVSGMJOFK-XCVCLJGOSA-N 492.941 1.911 5 40 JDBB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222902946 OQGUYFGRHVVWMO-KRWDZBQOSA-N 476.555 1.875 5 40 JDBB CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2C1 9128974 FNDAVVMWWQOOQE-PGRDOPGGSA-N 453.430 1.680 5 40 JDBB Cc1cccc(C(=O)N(C)CC(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)c1[N+](=O)[O-] 10708149 SSECBHXEGNOSGX-UHFFFAOYSA-N 488.545 1.753 5 40 JDBB O=C(OCCCNC1=NS(=O)(=O)c2ccccc21)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 59453809 XQBRVOGVTCYTLK-CQSZACIVSA-N 472.479 1.620 5 40 JDBB CC1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC1)C2=O 25315405 GSRWOYLLJKUMGE-UHFFFAOYSA-N 465.532 1.359 5 40 JDBB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O 102779610 INMFLCGAKDUASY-MRXNPFEDSA-N 480.389 1.480 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1 408652151 FMGAKPUXLGPUIF-CYBMUJFWSA-N 460.830 1.923 5 40 JDBB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 9119741 WBBUFPFXOKSQQM-QFIPXVFZSA-N 453.407 1.898 5 40 JDBB COc1cc2c(cc1OC)CN(C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)CC2 19316891 UNPMIKHSFKNWAZ-UHFFFAOYSA-N 471.466 1.860 5 40 JDBB Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 3404221 SHTWSYXWIANCJV-UHFFFAOYSA-N 457.428 1.164 5 40 JDBB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1=O 11275573 YOUYXZLFWCVIQM-JOCHJYFZSA-N 455.446 1.850 5 40 JDBB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223480655 ANTPWDCMUGSDHH-HXUWFJFHSA-N 476.555 1.957 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc(Cl)c1 408652152 FMGAKPUXLGPUIF-ZDUSSCGKSA-N 460.830 1.923 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 9512112 OTLODHFXFTWXQX-UHFFFAOYSA-N 485.406 1.144 5 40 JDBB CC(=O)OC[C@@H]1O[C@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 584578726 ILJYBOOYGRDODX-MDMHHNQBSA-N 469.399 1.057 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 19625885 HRFCCKAJUCYWMS-UHFFFAOYSA-N 464.431 1.175 5 40 JDBB C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224578698 LMAIYIHYAWNAJE-KRWDZBQOSA-N 476.555 1.898 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccnc2Cl)cc1[N+](=O)[O-] 9493082 QDDYNCQAWBFNCE-UHFFFAOYSA-N 457.852 1.145 5 40 JDBB O=C1[C@H]2[C@@H]3C=C[C@](CNS(=O)(=O)c4ccc([N+](=O)[O-])cc4)(O3)[C@@H]2C(=O)N1Cc1ccccc1 100041648 GQXMOYMENDCZKV-ZVVDCOBXSA-N 469.475 1.382 5 40 JDBB Cc1c(C(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cccc1[N+](=O)[O-] 10153130 RFMVMOZJBXEUAB-OAQYLSRUSA-N 465.510 1.583 5 40 JDBB Cc1ccc(S(=O)(=O)N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)c2ccc([N+](=O)[O-])cc2)cc1 4066008 ZPVQDJJMDDMSLE-QGZVFWFLSA-N 476.511 1.790 5 40 JDBB Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)n1 9544336 OHUHXONAFQGLPI-NSHDSACASA-N 471.538 1.971 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 100377132 SUVMTDKQDXNCAK-DEXNDLTESA-N 450.787 1.514 5 40 JDBB O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O)N1CCOCC1 214270578 JLXUSZWJCDQQIU-WUXMJOGZSA-N 472.273 1.958 5 40 JDBB Cc1cccc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408655820 MINHQEFVEQAXNM-OAHLLOKOSA-N 454.439 1.887 5 40 JDBB O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cccs2)CC1 9127877 ICXKRJXDWWNGRC-UHFFFAOYSA-N 466.541 1.640 5 40 JDBB COc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)cc1 9490882 LSGKVUPRERPDKM-LJQANCHMSA-N 493.494 1.406 5 40 JDBB COc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1 9590659 KIHPNLAOMHNAIF-UHFFFAOYSA-N 497.551 1.506 5 40 JDBB CCN1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)CC3)nn2)CC1 15391638 AKLJDLPJLRMOMW-UHFFFAOYSA-N 475.575 1.346 5 40 JDBB COc1ccc(O)c(C(=O)c2cnn(-c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2)c1 9715255 MHDVOQHNVZZRGL-UHFFFAOYSA-N 488.478 1.747 5 40 JDBB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408650594 BTFMVZQFPIBLOX-CYBMUJFWSA-N 490.856 1.932 5 40 JDBB CN(C)C(=O)CN1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1 32823958 GQYZEUOLIKWPSJ-UHFFFAOYSA-N 467.592 1.760 5 40 JDBB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408651719 DPDPYGUDJXYTLE-HNNXBMFYSA-N 498.448 1.447 5 40 JDBB COC(=O)[C@]1(Sc2ccccc2[N+](=O)[O-])OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 16321768 FWEMOTVIHBQFNP-NWGLXNPWSA-N 471.440 1.382 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4823996 OYJPBOWPUKMYRC-LILSUDLASA-N 494.453 1.040 5 40 JDBB CCc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408658014 KMYOKOFFZDIAEJ-OAHLLOKOSA-N 454.439 1.832 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(C(OC(C)=O)OC(C)=O)O1 409336104 SDAZIDKBJDMNCL-OBNJBMLMSA-N 460.395 1.259 5 40 JDBB O=C([C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 9661782 NWQCGWYHQKEJMH-ICSRJNTNSA-N 494.957 1.721 5 40 JDBB COCCOC(=O)[C@H](C(C)=O)C(c1cccc([N+](=O)[O-])c1)[C@H](C(C)=O)C(=O)OCCOC 16138803 HKIRWZQUIMRINP-DFNIBXOVSA-N 453.444 1.468 5 40 JDBB COC(=O)c1ccc(COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 32911191 SYEIRRVVQRYEPT-RDJZCZTQSA-N 464.452 1.249 5 40 JDBB COC(=O)[C@H](C)NC(=O)c1c2nc3c(C(=O)N[C@H](C)C(=O)OC)ccc(C)c3oc-2c(C)c(=O)c1N 5496135 SOKUHRMIFLQIOP-NEPJUHHUSA-N 498.492 1.074 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1[N+](=O)[O-] 12864535 IMSANNCJWGBEAG-BETUJISGSA-N 459.546 1.928 5 40 JDBB CCN(CC)CCn1cc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cn1 40155578 MSALBUSCCVKLDC-UHFFFAOYSA-N 452.537 1.898 5 40 JDBB CCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408651720 DPDPYGUDJXYTLE-OAHLLOKOSA-N 498.448 1.447 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)CC1 38828325 BSBBBLBDJOKOEU-OAHLLOKOSA-N 498.496 1.831 5 40 JDBB CN1CCN(CCCNC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)CC1 22913952 MWHBKOCMTMOITG-UHFFFAOYSA-N 475.571 1.544 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2cccc([N+](=O)[O-])c2)c2sc(=O)[nH]c2S[C@@H]31 100872145 XMYNIKRSEHQKER-GSEIQGMRSA-N 487.515 1.903 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]12 169685361 SUVMTDKQDXNCAK-XTDOFWJNSA-N 450.787 1.514 5 40 JDBB COc1cc(OCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1[N+](=O)[O-] 224329739 YFRKWENBQGNOSJ-UHFFFAOYSA-N 479.511 1.962 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NC[C@@H]4CCCO4)c(=N)n3CCCn3ccnc3)c(=O)n2c1 100848244 MXOZTKHOWYJJRO-KRWDZBQOSA-N 461.526 1.633 5 40 JDBB C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 8709051 MCJJFOKAGXLVEJ-OAQYLSRUSA-N 471.495 1.408 5 40 JDBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 9440913 UKULRSMOVRFBIS-UHFFFAOYSA-N 499.523 1.410 5 40 JDBB CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21 100877487 MAVDKYIMKKCIRT-VLGSPTGOSA-N 470.510 1.624 5 40 JDBB CCOC(=O)C(C(=O)OCC)[C@H](C1=C(C)[C@@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1 16682145 FEQGKSGRJVBYQY-JKSUJKDBSA-N 455.485 1.869 5 40 JDBB COC(=O)CN(C)c1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] 14095858 JCGFYLNRSCCABJ-UHFFFAOYSA-N 489.510 1.803 5 40 JDBB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 408657850 PLZXUXGABRXBBV-MRXNPFEDSA-N 468.422 1.473 5 40 JDBB O=C(CNS(=O)(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)OCC(=O)c1cccc(Cl)c1 9128359 QXWQZEGDNYBUBW-UHFFFAOYSA-N 497.913 1.789 5 40 JDBB O=C(CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NC[C@H](O)c1ccccc1 9469458 CSPRTJWEVRNUSC-FQEVSTJZSA-N 474.495 1.928 5 40 JDBB CCOC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21 100877412 DBOPUDOFJUOZEL-ZZEZOPTASA-N 464.481 1.563 5 40 JDBB O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)c1ccc([N+](=O)[O-])c(=O)n1C2 524731552 BLOPWXGAZXJJSN-ZNMIVQPWSA-N 462.466 1.632 5 40 JDBB biogenic O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3447352 ONSRRQKDAXBGHJ-QGZVFWFLSA-N 456.480 1.521 5 40 JDBB Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 35855663 RSLWBISIEDBBKM-NSNOHRKYSA-N 463.450 1.094 5 40 JDBB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224028455 GJMINDCPIWOGHY-MRXNPFEDSA-N 492.554 1.923 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](N2CCc3cc([N+](=O)[O-])ccc32)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4823994 OYJPBOWPUKMYRC-LXHROKJGSA-N 494.453 1.040 5 40 JDBB O=C(CNS(=O)(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccccc2O)CC1 9715323 CIISAHCYTVEAKI-UHFFFAOYSA-N 489.554 1.528 5 40 JDBB COC(=O)COc1c(Br)cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC 12344304 WBMHOHOMVSUHKW-ONEGZZNKSA-N 456.205 1.877 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c(C)c1 30885568 XETPEHLPMNTYRE-UHFFFAOYSA-N 470.511 1.939 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1[N+](=O)[O-] 8824746 DLSXAYJXKXRWSB-UHFFFAOYSA-N 481.508 1.024 5 40 JDBB CCc1ccc(NC(=O)C(=O)NCCN2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 19848230 YEMZNFZYSLSQKB-UHFFFAOYSA-N 453.499 1.670 5 40 JDBB CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CCCN(C)C)c(=O)c3cc2c1=O 40399107 YQMXVJJIKBFSOE-UHFFFAOYSA-N 450.499 1.861 5 40 JDBB O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1 9491682 ITGGKDXALGSWBY-AWEZNQCLSA-N 483.934 1.062 5 40 JDBB COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cc(F)ccc2F)cc1[N+](=O)[O-] 9545494 SQOFKAUJRBPGKR-UHFFFAOYSA-N 473.410 1.732 5 40 JDBB O=C1NCCN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 10153067 YRMDFSPNXQWDRL-FQEVSTJZSA-N 451.483 1.274 5 40 JDBB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408656364 NLCHZBKTOQXQNI-CQSZACIVSA-N 456.411 1.279 5 40 JDBB CC(=O)N1CCN(c2ccc(S(=O)(=O)NCCN(C(C)C)C(C)C)cc2[N+](=O)[O-])CC1 8687829 VTSSWWZCXDPWCH-UHFFFAOYSA-N 455.581 1.660 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCCN1CCN(c2ncccn2)CC1 23888268 KXSSREFCXDCZDC-UHFFFAOYSA-N 475.575 1.794 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 22065120 ILJYBOOYGRDODX-UHZRXMQZSA-N 469.399 1.057 5 40 JDBB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224429414 LTONYKZYRUJDNJ-XCVCLJGOSA-N 461.496 1.824 5 40 JDBB O=[N+]([O-])c1ccc(CNCCN(Cc2ccc([N+](=O)[O-])cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1 575420024 DIIVTSLCTYZWGA-UXHICEINSA-N 464.500 1.253 5 40 JDBB COc1cc2nc(C)n(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)c(=O)c2cc1OC 1547212417 PPLPWUATYKFQOK-CABCVRRESA-N 495.492 1.438 5 40 JDBB biogenic CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccncc1 102662115 SAFZTNVQHGKICA-MEFGMAGPSA-N 461.478 1.999 5 40 JDBB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408664467 QPDQULIRSRQSMW-ZDUSSCGKSA-N 456.411 1.279 5 40 JDBB Cc1nc2c3ccccc3n3c(CCCC(=O)NCCc4ccc(S(N)(=O)=O)cc4)nnc3n2n1 9860208 ABDXYHBRDIHDAT-UHFFFAOYSA-N 492.565 1.563 5 40 JDBB O=C(NC1CCCC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9539870 YRSAIMDDJUWQJA-UHFFFAOYSA-N 466.560 1.891 5 40 JDBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 31544081 LNANFPBRIYYFNF-UHFFFAOYSA-N 478.437 1.600 5 40 JDBB Cc1ccc(Cn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c(=O)n4cccc(C)c4nc32)cc1 2265686 BPQHESJZHIJDLE-UHFFFAOYSA-N 486.576 1.856 5 40 JDBB COC(=O)[C@H](C(=O)C(=O)Nc1ccc(N)cc1[N+](=O)[O-])c1nc2ccc(Cl)cc2nc1O 8653487 OZVPNBFAEZUYSK-AWEZNQCLSA-N 459.802 1.944 5 40 JDBB O=C(CCNC1=NS(=O)(=O)c2ccccc21)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 9507893 PXKGJYHHYMSEKP-UHFFFAOYSA-N 457.424 1.817 5 40 JDBB Cn1cnc([N+](=O)[O-])c1Sc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 10386048 FTDOXNTXRCCNQP-UHFFFAOYSA-N 461.891 1.928 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1[N+](=O)[O-] 12864520 IMSANNCJWGBEAG-STQMWFEESA-N 459.546 1.928 5 40 JDBB CC(=O)OC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 22065117 BEUISCKWILNFIL-RMMWZPCPSA-N 469.399 1.057 5 40 JDBB biogenic CCOC(=O)N1CCN(C(=O)c2cc(C(=O)N3CCN(C(=O)OCC)CC3)cc([N+](=O)[O-])c2)CC1 33508214 WTFXXKOENJZMDN-UHFFFAOYSA-N 491.501 1.423 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)CC1 34859010 VTIJYEKFRSMPND-UHFFFAOYSA-N 461.529 1.658 5 40 JDBB O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)NCC1(N2CCOCC2)CCCCC1 12854492 XZYNIXNVHUWNHK-UHFFFAOYSA-N 463.487 1.674 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(C)(=O)=O 23227807 LCJBIVZROVKYCX-UHFFFAOYSA-N 490.538 1.742 5 40 JDBB CCn1c(COC(=O)c2cc([N+](=O)[O-])ccc2NCCO)nc2cc(S(=O)(=O)N(C)C)ccc21 9466904 IQHQRHHYJAWYKW-UHFFFAOYSA-N 491.526 1.976 5 40 JDBB COC(=O)CN1CCCN(c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2[N+](=O)[O-])CC1 12523197 LHGGBZJNFZVUDX-UHFFFAOYSA-N 454.549 1.701 5 40 JDBB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 12648519 ZZRFWDJXRZJBGL-UHFFFAOYSA-N 477.495 1.730 5 40 JDBB CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O 12872870 ZOTRVUUYTGFLSA-UHFFFAOYSA-N 474.518 1.636 5 40 JDBB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 105733404 KQSWUIXKQSVDBT-BBJPKCFVSA-N 451.460 1.889 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-] 9512210 OJFRPYXIASXPQP-UHFFFAOYSA-N 488.425 1.698 5 40 JDBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 18156262 AASUAIKMWXKHMS-RBUKOAKNSA-N 452.471 1.518 5 40 JDBB COC(=O)CSc1nnc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1 224534598 FCDWDZWHBDCLFV-VIFPVBQESA-N 475.530 1.505 5 40 JDBB COc1ccc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c([N+](=O)[O-])c1 6163492 FGLCCBIKBRSQEV-UHFFFAOYSA-N 458.339 1.290 5 40 JDBB COc1ccc(N(CC(=O)N2CCN(C=O)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 10283705 KNCFIKRQGQWNIP-UHFFFAOYSA-N 476.511 1.408 5 40 JDBB COCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1 9129440 LZIXUGJKEJWINZ-UHFFFAOYSA-N 492.492 1.910 5 40 JDBB O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3ccccc3[N+](=O)[O-])C2=O)C(=O)N1c1ccccc1[N+](=O)[O-] 101029162 NJSBGLCEGYQYBE-IYBDPMFKSA-N 469.366 1.158 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3cccc([N+](=O)[O-])c3)c3sc(=O)[nH]c3S[C@H]12 245238643 XMYNIKRSEHQKER-OWQURJOFSA-N 487.515 1.903 5 40 JDBB COC(=O)CCC(CCC(=O)OC)(CCC(CCC(=O)OC)(CCC(=O)OC)[N+](=O)[O-])[N+](=O)[O-] 5731900 ROBBWICTEIZDHS-UHFFFAOYSA-N 492.478 1.610 5 40 JDBB O=C1NCCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1CC(=O)N1CCN(c2ccccc2)CC1 14164542 AMRAHKNDYNVQEW-NJTIBFSMSA-N 477.521 1.674 5 40 JDBB COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CO[C@@H]3[C@@H](O)CO[C@H]23)[C@H]1c1ccccc1[N+](=O)[O-] 84759363 ODVDIRMTZXLSKT-OBNKQFAMSA-N 460.439 1.073 5 40 JDBB in-man COc1ccccc1-n1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2cc([N+](=O)[O-])ccc21 12588392 QUGDZHDZTQKWSA-UHFFFAOYSA-N 496.505 1.897 5 40 JDBB O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(F)cc1F 12749713 UXGZMQKCVHZLGQ-UHFFFAOYSA-N 463.440 1.695 5 40 JDBB O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc([N+](=O)[O-])cc1 22908886 IEVVPQFWAXZDCJ-UHFFFAOYSA-N 459.528 1.703 5 40 JDBB O=C([C@@H]1C[C@H]2C=C[C@H]1C2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 102400829 JKSHFTRABXVTEE-JENIJYKNSA-N 476.555 1.477 5 40 JDBB CCOC(=O)c1cnc(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nc1N 108221442 WBDHTVRHLYSBOG-UHFFFAOYSA-N 461.460 1.065 5 40 JDBB O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 12940988 GMGZTROKHGQAMM-UHFFFAOYSA-N 462.440 1.162 5 40 JDBB COCCOC(=O)[C@H](C(C)=O)C(c1cccc([N+](=O)[O-])c1)[C@@H](C(C)=O)C(=O)OCCOC 16138799 HKIRWZQUIMRINP-QZTJIDSGSA-N 453.444 1.468 5 40 JDBB CCOC(=O)Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(S(N)(=O)=O)ccc21 100877415 FXMSPXWXVDQDJK-ZZEZOPTASA-N 464.481 1.563 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3Br)C(=O)[C@@H]12 226651782 GYSYLBNOISRBFZ-ZTENYAIWSA-N 495.238 1.623 5 40 JDBB C[C@H](Oc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])C(=O)Nc1ccc(S(N)(=O)=O)cc1 9053574 ZHOIJKNIHOUXKZ-ZDUSSCGKSA-N 498.539 1.433 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222378340 NWXPOSISYWJOJU-MRXNPFEDSA-N 492.554 1.841 5 40 JDBB CCc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408672036 YSQXBZMTKZBIRC-HNNXBMFYSA-N 454.439 1.832 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@H]12 409330975 AXTWQGONDLJFDV-QPAVJXABSA-N 464.814 1.904 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-] 9713923 KRHUNMGVNYENMP-UHFFFAOYSA-N 493.494 1.485 5 40 JDBB COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 44802952 ZEYSPGBHEFTKSQ-UHFFFAOYSA-N 478.527 1.581 5 40 JDBB CCOc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408653673 FIWZGURZOXQIMQ-AWEZNQCLSA-N 470.438 1.669 5 40 JDBB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408655819 MINHQEFVEQAXNM-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 10256497 IWUUSUVLDAVEQD-UHFFFAOYSA-N 466.483 1.630 5 40 JDBB COc1ccc(CCNC(=O)CNS(=O)(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1OC 9714840 MIWGZCLDMRRZLA-UHFFFAOYSA-N 466.516 1.315 5 40 JDBB COc1ccc(N(CC(=O)NCCN(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 10111579 FUJARZGULTUGSH-UHFFFAOYSA-N 450.517 1.785 5 40 JDBB CCc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)s1 12633268 YBNTXIFOESWMED-UHFFFAOYSA-N 496.571 1.569 5 40 JDBB C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 29851871 RTBOOKWHFYPTNQ-UKRRQHHQSA-N 478.493 1.770 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)s1 40001037 LKRPTOYERSZWTK-UHFFFAOYSA-N 466.497 1.406 5 40 JDBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1cccc([N+](=O)[O-])c1 408650147 ATESINGWYZYDNB-ZDUSSCGKSA-N 471.382 1.178 5 40 JDBB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222808787 DTXLBLFZNHJABW-INIZCTEOSA-N 492.554 1.841 5 40 JDBB CS(=O)(=O)CC[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409183261 QWGJTFGHTOOIBT-MRXNPFEDSA-N 491.434 1.646 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1 224462870 FYOMLQKXRFSKGX-UHFFFAOYSA-N 485.540 1.281 5 40 JDBB COc1ccccc1N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 8826475 DEUSLJDQVWQPEX-UHFFFAOYSA-N 462.528 1.951 5 40 JDBB C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 8709050 MCJJFOKAGXLVEJ-NRFANRHFSA-N 471.495 1.408 5 40 JDBB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 12927883 KSZLKAXFIQWHOP-UHFFFAOYSA-N 472.479 1.395 5 40 JDBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O 5723779 INMFLCGAKDUASY-INIZCTEOSA-N 480.389 1.067 5 40 JDBB COc1ccc(C[C@@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1OC 13565623 OBLNWVBVLOBXDP-GOSISDBHSA-N 471.514 1.839 5 40 JDBB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223528901 WTIHDHXJRDZXDB-MRXNPFEDSA-N 492.554 1.923 5 40 JDBB Cc1cccc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1 408657758 PILFBWJPDWWLHV-INIZCTEOSA-N 454.439 1.887 5 40 JDBB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)C1=O 11275567 YOUYXZLFWCVIQM-QFIPXVFZSA-N 455.446 1.850 5 40 JDBB CC1CCN(c2ccc(C(=O)N3CCN(C(=O)[C@H]4CCS(=O)(=O)C4)CC3)cc2[N+](=O)[O-])CC1 12624723 HNZVOGIZWUHISH-SFHVURJKSA-N 478.571 1.550 5 40 JDBB C[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 22348349 WFKGHTJXIXHIBQ-ZDUSSCGKSA-N 455.514 1.642 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1cc([N+](=O)[O-])ccc1Cl 34854004 FLXGPAMTRHXRGD-UHFFFAOYSA-N 496.929 1.964 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c([N+](=O)[O-])c1 8927394 GWUWDJLWRPSZHT-NRUGXNMXSA-N 481.458 1.055 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1cccc([N+](=O)[O-])c1 13856684 DCOFAMJAUHNJLQ-CQSZACIVSA-N 456.367 1.422 5 40 JDBB C[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)[C@H](C)CN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 17375798 LLIFKPFNPMWRHJ-OKILXGFUSA-N 484.512 1.975 5 40 JDBB Cc1c(OCC(=O)NCC(=O)N[C@H](C(=O)NCCCO)C(C)C)ccc2c1oc(=O)c1ccccc12 9409494 VJMFVAMBBYJZOY-QHCPKHFHSA-N 497.548 1.389 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(N3CCN(CC(F)(F)F)CC3)c([N+](=O)[O-])c2)CC1 32857644 QRRXNXFBOZXLHE-UHFFFAOYSA-N 451.471 1.215 5 40 JDBB CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 24773107 IIXJLABMZMOKNK-UHFFFAOYSA-N 474.445 1.824 5 40 JDBB COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)N(c1ccc(F)cc1)C2=O)OC 9302894 IKXBZTIEFJCGNZ-QFIPXVFZSA-N 472.429 1.985 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1 12533536 ITCGVPGPQJUIQS-UHFFFAOYSA-N 463.468 1.720 5 40 JDBB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2C=c4ccccc4=C[C@H]32)cc1 33931587 NJDRBPFGUOOCDE-VPBXCIAMSA-N 495.491 1.877 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] 8825043 YUIVVSRHFDKMFS-UHFFFAOYSA-N 470.891 1.774 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc3nsnc23)cc1[N+](=O)[O-] 19107551 HKCVBZKCDFFUHX-UHFFFAOYSA-N 480.484 1.101 5 40 JDBB CCN(CC)S(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)CC1 14020380 DGVHNSRBVJQRFO-UHFFFAOYSA-N 454.958 1.450 5 40 JDBB O=C1N=C(O)C2(C(=O)N1)[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@@H]2c1ccc([N+](=O)[O-])cc1 20117129 GGPIWWUIMQJWBT-ZIAGYGMSSA-N 470.423 1.956 5 40 JDBB CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(CN4CCC[C@@H]4C(N)=O)c3)cc2[N+](=O)[O-])CC1 40158571 OILIIAILCDTKIR-JOCHJYFZSA-N 494.552 1.965 5 40 JDBB Cn1c(=O)c2cc(Br)c3c(=O)n(C)c(=O)c4cc(Br)c(c1=O)c2c43 8870392 MFBKFHYDPBABNG-UHFFFAOYSA-N 452.058 1.665 5 40 JDBB CCn1cnc2c1c(=O)n(CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)c(=O)n2Cc1ccccc1 9440357 CWVBQWQDYWSWNH-UHFFFAOYSA-N 478.465 1.983 5 40 JDBB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1 9493765 PISGFHFPQCFZOE-UHFFFAOYSA-N 494.526 1.943 5 40 JDBB CCOC(=O)C(C(=O)OCC)[C@@H](C1=C(C)[C@@H]([N+](=O)[O-])CS1(=O)=O)c1ccc(OC)cc1 16682144 FEQGKSGRJVBYQY-HOTGVXAUSA-N 455.485 1.869 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(CC(=O)O)CC(c2ccccc2OCC(N)=O)=NO1 8768331 FUHNJOUACJTWBC-NRFANRHFSA-N 472.410 1.444 5 40 JDBB C[C@@H](OC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)C(=O)NCc1ccc2c(c1)OCO2 9390439 KPAJXDJIVHXNIW-LLVKDONJSA-N 455.379 1.168 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-] 9961565 YQNQERDKKMHSEV-UHFFFAOYSA-N 459.527 1.516 5 40 JDBB O=C(CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 9381998 QSZUMEQHCJTUBO-UHFFFAOYSA-N 479.478 1.874 5 40 JDBB Cc1nn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCOCC1 8755038 WYWUPUQNWZJTFS-UHFFFAOYSA-N 464.909 1.319 5 40 JDBB O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 23055444 PRLLOKFQJPRLHZ-UHFFFAOYSA-N 464.431 1.175 5 40 JDBB COCCn1c(=N)c(C(=O)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3ccccc3nc21 100759000 RWTCQGSNSNYVPO-UHFFFAOYSA-N 477.521 1.765 5 40 JDBB biogenic O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 12810433 BMKWNWWUZJYZMY-UHFFFAOYSA-N 483.524 1.202 5 40 JDBB COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)c2cccc([N+](=O)[O-])c2C)CC1 16991446 IWZVGIJCNYULCK-UHFFFAOYSA-N 462.528 1.794 5 40 JDBB CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 22747626 NVRFWMNTAUQEOK-UHFFFAOYSA-N 489.554 1.765 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@]1(CC(=O)O)CC(c2ccc(OCC(N)=O)cc2)=NO1 9130123 CKWQVSKCFUPEGF-NRFANRHFSA-N 472.410 1.444 5 40 JDBB O=c1[nH]cnc2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)c([N+](=O)[O-])cc12 30633277 MHXXCTPKFMWKEB-UHFFFAOYSA-N 455.496 1.831 5 40 JDBB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222946493 YNCXVGJDUXHLTL-SFHVURJKSA-N 492.554 1.923 5 40 JDBB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc21 15936576 CISDKNQJTTXPOI-UHFFFAOYSA-N 473.511 1.937 5 40 JDBB O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 9360705 RDGIAJPJZAIIQC-UHFFFAOYSA-N 473.492 1.511 5 40 JDBB Cc1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1[N+](=O)[O-] 12573171 JHOWCFRYWQCADU-UHFFFAOYSA-N 455.456 1.413 5 40 JDBB CCN(C(=O)COC(=O)c1cccc(C)c1[N+](=O)[O-])c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 21994414 MDSGFCVWXDHTGV-UHFFFAOYSA-N 481.465 1.594 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2C)CC(=O)N3)CC1 38828347 ILHUAJIHPXOIGI-HNNXBMFYSA-N 498.496 1.831 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3cccc([N+](=O)[O-])c3)c3sc(=O)[nH]c3S[C@H]12 245238642 XMYNIKRSEHQKER-FRFIBFDMSA-N 487.515 1.903 5 40 JDBB O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9402843 JOKDNCMNOQCSDR-BJMVGYQFSA-N 475.479 1.811 5 40 JDBB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222899494 JSQBJFBZFVDINE-MRXNPFEDSA-N 492.554 1.575 5 40 JDBB C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1 9223899 CBPSEXYMNDVSOW-GOEBONIOSA-N 453.517 1.633 5 40 JDBB CC[C@@H](C)N(C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 9127716 XOZZZEWVCWZQNC-PBHICJAKSA-N 469.516 1.072 5 40 JDBB O=C1c2cc([N+](=O)[O-])cc(Br)c2OCC1(CN1CCOCC1)CN1CCOCC1 16383358 NDWNAQZAIDHZLV-UHFFFAOYSA-N 470.320 1.583 5 40 JDBB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC1)(C3)C2 26940885 OZWLUDORKHATCN-WVKNIADZSA-N 490.582 1.903 5 40 JDBB O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 888088476 BLOPWXGAZXJJSN-ILXRZTDVSA-N 462.466 1.632 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2Cl)cc1[N+](=O)[O-] 9635512 ZCNHAKRJIBSJIK-UHFFFAOYSA-N 456.864 1.750 5 40 JDBB C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCN(c2c([N+](=O)[O-])ncn2C)CC1 12520743 GMHFFRUDRDTFDZ-GFCCVEGCSA-N 465.308 1.558 5 40 JDBB O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Sc1nnnn1-c1ccccc1 25784472 PWYCXXIBNGYTHN-UHFFFAOYSA-N 491.555 1.332 5 40 JDBB C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 29851884 RTBOOKWHFYPTNQ-ZFWWWQNUSA-N 478.493 1.770 5 40 JDBB CC(=O)OC[C@H]1O[C@@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4420741 VEUZOPHINRTGCP-JAZQRGJZSA-N 468.415 1.090 5 40 JDBB COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 8825180 YGUREVDFEBFORD-UHFFFAOYSA-N 491.434 1.541 5 40 JDBB COC(CN1C[C@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)N(c1ccccc1)C2=O)OC 9580902 OIJQWYJDQLKYDX-JOCHJYFZSA-N 454.439 1.846 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 408664268 ZEIHTWUOFVTOPQ-CQSZACIVSA-N 456.411 1.279 5 40 JDBB CS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c([N+](=O)[O-])c1 9119581 RLZTTWRFXYUHQH-UHFFFAOYSA-N 483.524 1.280 5 40 JDBB C[C@H](O[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O1)c1ccccc1[N+](=O)[O-] 95871257 ZKQHCCPGJNHSSM-RPPRDQPWSA-N 478.358 1.876 5 40 JDBB COC(=O)c1ccc(CNC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 27332981 LYFUDZXAZUVUAL-UHFFFAOYSA-N 462.484 1.598 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2C=CC=NN12 253487470 KSHKRBZNNBNCMD-NMLACTOBSA-N 460.402 1.920 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@H]32)C1=O 8814551 MDODRGJZPVWCLU-KRWDZBQOSA-N 450.455 1.278 5 40 JDBB CC(C)(C)NC(=O)CNC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1 9470972 SPITXAWREDDYKO-UHFFFAOYSA-N 467.504 1.109 5 40 JDBB O=C(CSc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-])N[C@@H]1CCS(=O)(=O)C1 9661801 XTSMALVKZXURGM-MRVPVSSYSA-N 462.449 1.284 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCCN4CCOCC4)c(=N)n3CCCOC(C)C)c(=O)n2c1 2437208 ONJKZWSSOXJLLC-UHFFFAOYSA-N 482.585 1.314 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1[N+](=O)[O-] 9550752 QFZFMLIEANMFDN-STQMWFEESA-N 459.546 1.643 5 40 JDBB Cc1c(C(=O)NCCS(=O)(=O)N2CCN(c3ccccc3F)CC2)cccc1[N+](=O)[O-] 15936497 VIEDGXZWYCIATG-UHFFFAOYSA-N 450.492 1.924 5 40 JDBB CN1CCN(S(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)CC1 36312744 CNVMAMLSQXBCGN-UHFFFAOYSA-N 461.544 1.563 5 40 JDBB Cc1ccccc1C(=O)NN1C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC1=O 408659850 SWLJEBDCUPDFNO-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB COc1cc(C[C@H](NC(C)=O)C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc(OC)c1 13565696 FLUKVPNTMHCMQM-FQEVSTJZSA-N 471.514 1.839 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=CC=NN21 253487471 KSHKRBZNNBNCMD-QLIIJSOBSA-N 460.402 1.920 5 40 JDBB COc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1[N+](=O)[O-] 9588964 UXLDTYVHELOFBY-UHFFFAOYSA-N 491.522 1.910 5 40 JDBB O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1)N1CCOCC1 9192171 ATSBLTPGPXZTEM-UHFFFAOYSA-N 478.502 1.717 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCN3CCOCC3)c(=O)n2c1 16742327 WKACPZVBSVYGLO-UHFFFAOYSA-N 472.549 1.699 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 8826627 DFFYTMUFUXFNGL-UHFFFAOYSA-N 484.512 1.815 5 40 JDBB COc1ccc(S(=O)(=O)NCCC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 9245474 CCHKALPKWBSZPX-UHFFFAOYSA-N 477.451 1.111 5 40 JDBB Cc1c(C(=O)Nc2c(N)nc(SCC(=O)NC[C@H]3CCCO3)[nH]c2=O)cccc1[N+](=O)[O-] 12033599 JWGJHUUVMVXBOH-LLVKDONJSA-N 462.488 1.208 5 40 JDBB O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 12895188 HEGVKNQIRXKIOQ-UHFFFAOYSA-N 471.495 1.297 5 40 JDBB O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 13019693 SKIYSZDGFBYQJW-UHFFFAOYSA-N 478.437 1.600 5 40 JDBB C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3314941 ZMCGBCXYLRRARB-GTNSWQLSSA-N 486.886 1.886 5 40 JDBB Cn1cnnc1Sc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-] 8881624 KIRYXHGHFRSJBT-GJZGRUSLSA-N 481.556 1.683 5 40 JDBB O=C(COc1ccc(F)cc1)NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21 12072025 BHBOCZLLXSUSEZ-UHFFFAOYSA-N 466.429 1.884 5 40 JDBB CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C(C)(C)C)C3=O)[C@H]2C1 13625794 GPHJLZIQSJPFLZ-ZHRRBRCNSA-N 473.486 1.661 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 20533533 SDBUTYOFVWEMJA-XITLKHQFSA-N 497.895 1.747 5 40 JDBB Cc1cccc([N+](=O)[O-])c1C(=O)O[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 32850576 AVRKZJJMWDXQMU-INIZCTEOSA-N 461.496 1.982 5 40 JDBB COc1cc(OC)cc(C(=O)NN2C[C@H](C(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)CC2=O)c1 408660580 URNZVMUTGIZFIE-CQSZACIVSA-N 486.437 1.287 5 40 JDBB Cn1cc(-c2cc(C(F)(F)F)nc(N3CCN(C(=O)Cn4cc([N+](=O)[O-])cn4)CC3)n2)cn1 2732454 GKNRGVHEXYYMTL-UHFFFAOYSA-N 465.396 1.349 5 40 JDBB COc1cc(OC)cc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 9509968 ABDXADLGAICZBS-GFCCVEGCSA-N 461.427 1.921 5 40 JDBB Cc1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 9850512 YBUJVBMTOXPZGF-UHFFFAOYSA-N 458.474 1.377 5 40 JDBB O=C(NCC1CC1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 12592485 CDHMMTOSGBTBQJ-UHFFFAOYSA-N 452.533 1.358 5 40 JDBB O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1)OCCc1ccccc1 12137537 PCHIYOBTSHBXQZ-GOSISDBHSA-N 470.507 1.586 5 40 JDBB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 24009338 LYBRERRMIVVKOM-UHFFFAOYSA-N 472.479 1.395 5 40 JDBB C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3314944 ZMCGBCXYLRRARB-APPDUMDISA-N 486.886 1.886 5 40 JDBB COc1cc(OC)cc(C(=O)NCCn2ncc3c(=O)n(Cc4cccc([N+](=O)[O-])c4)cnc32)c1 12071841 LHTVNUGHAFIHGU-UHFFFAOYSA-N 478.465 1.997 5 40 JDBB O=C(N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9090427 DPVISVOTCGPTKD-VQTJNVASSA-N 463.512 1.594 5 40 JDBB Nc1nnc2nc(CC(=O)c3cccc([N+](=O)[O-])c3)c(CC(=O)c3cccc([N+](=O)[O-])c3)nn12 16942956 LMPRMYIIRMXHKR-UHFFFAOYSA-N 462.382 1.769 5 40 JDBB COC(=O)c1cc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc([N+](=O)[O-])c1 3357366 GTHGSEQJXFMVEN-UHFFFAOYSA-N 459.367 1.658 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 169684114 HXZSKXIMDVXOCI-ZTENYAIWSA-N 495.238 1.623 5 40 JDBB CCOc1ccc(NC(=O)COC(=O)CNC2=NS(=O)(=O)c3ccccc32)c([N+](=O)[O-])c1 9612938 NOWMORUOUNVYPP-UHFFFAOYSA-N 462.440 1.214 5 40 JDBB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 10385163 KQMSJPDYXYZZAQ-HNNXBMFYSA-N 458.475 1.008 5 40 JDBB O=C(NCCO)C1CCN(C(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)CC1 199404488 RQWVWZKBVWSGME-LJQANCHMSA-N 490.900 1.181 5 40 JDBB CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 14291069 SRZYYHFULKLDKC-UHFFFAOYSA-N 489.554 1.765 5 40 JDBB COc1ccccc1-n1nnnc1Sc1ccc(S(=O)(=O)NCCN(C)C)cc1[N+](=O)[O-] 12643857 IFWPVKWPIVHVED-UHFFFAOYSA-N 479.544 1.570 5 40 JDBB O=C(CSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1/C=C/CN1CCOCC1)N1CCOCC1 19862664 YCJBCYMFFODVGU-LREOWRDNSA-N 474.543 1.607 5 40 JDBB C[C@@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccccc1 408662126 XDWVUNUCSPCFRP-ZBFHGGJFSA-N 454.439 1.509 5 40 JDBB CC(=O)c1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 408664331 ZJPHDNNKTNZPOC-OAHLLOKOSA-N 468.422 1.473 5 40 JDBB O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc(S(=O)(=O)N2CCOCC2)cc1 2662231 JIKYBWJYOREDBW-UHFFFAOYSA-N 464.452 1.839 5 40 JDBB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NC(=O)c1cccc([N+](=O)[O-])c1 9540353 UZNARUGDFKHUKS-UHFFFAOYSA-N 475.479 1.883 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 39969496 MDPBTNJSGFPJDN-UHFFFAOYSA-N 486.506 1.525 5 40 JDBB Cc1cc(N2CCN(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCC(=O)N4)CC2)nc(C(C)C)n1 29144128 KDSODEJCIXNAEB-UHFFFAOYSA-N 469.502 1.908 5 40 JDBB CCC[C@@H](NC(C)=O)C(=O)N1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1 40156708 UBOUQMPJKOASHW-GOSISDBHSA-N 483.591 1.579 5 40 JDBB COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc([N+](=O)[O-])c4)sc3nc2=O)cc1OC 1838262 RLTPJNVEVCUNCT-WQRHYEAKSA-N 452.448 1.575 5 40 JDBB CC[C@H](C)N(C(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CCS(=O)(=O)C1 9127717 XOZZZEWVCWZQNC-YOEHRIQHSA-N 469.516 1.072 5 40 JDBB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O 13138888 OLLUXBNQFKRRPY-UHFFFAOYSA-N 461.456 1.202 5 40 JDBB CCOc1ccc(S(=O)(=O)N2CCN(C[C@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 25562146 IUFSXUHCBYGAFM-SFHVURJKSA-N 465.528 1.740 5 40 JDBB COC(=O)Cn1c(=O)c(C(=O)COc2cc(F)ccc2[N+](=O)[O-])c(N)n(Cc2ccccc2)c1=O 8825202 PYGKJKMDBQQWRQ-UHFFFAOYSA-N 486.412 1.123 5 40 JDBB CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1 138663001 MSCRBTPTHRWEAQ-HNNXBMFYSA-N 483.437 1.228 5 40 JDBB C[C@@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N)c1ccccc1 2696010 ZQOSPENESSPMSF-GOSISDBHSA-N 472.549 1.952 5 40 JDBB Cc1cc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1[N+](=O)[O-] 3448168 DRWAISMXGPNJMO-UHFFFAOYSA-N 474.495 1.854 5 40 JDBB Cn1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)n1 9353460 IXTUIQIIEPSQJK-UHFFFAOYSA-N 478.531 1.204 5 40 JDBB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 40151232 AYNARRDZWPWWPO-SFHVURJKSA-N 488.588 1.022 5 40 JDBB C[C@H](NC(=O)c1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=N)c1ccccc1 2696009 ZQOSPENESSPMSF-SFHVURJKSA-N 472.549 1.952 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)NCCc1ccc(OC(F)F)cc1 15406601 SHYYWVLCNCIMGC-UHFFFAOYSA-N 498.508 1.861 5 40 JDBB O=C(O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)OCc1ccc([N+](=O)[O-])cc1 15722014 FSSVAHQZIUZYJR-IBGZPJMESA-N 497.464 1.231 5 40 JDBB Cc1c(NS(=O)(=O)c2ccc(NCCn3cncn3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 32911806 UCYWZYPDGPUFEM-UHFFFAOYSA-N 498.525 1.897 5 40 JDBB CCOC(=O)c1cnc(SCC(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)nc1N 9220455 MPMRBPVLXVRZLZ-UHFFFAOYSA-N 450.429 1.846 5 40 JDBB COc1cc(C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c([N+](=O)[O-])c(OC)c1OC 32768616 WJGQDSIPQOFLRH-SFHVURJKSA-N 487.465 1.745 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)cc1 10256495 SQNBLMSGMRLKRJ-UHFFFAOYSA-N 466.483 1.630 5 40 JDBB Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-] 17121421 JRYREQDTXJQKGS-UHFFFAOYSA-N 450.492 1.924 5 40 JDBB CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1 408653674 FIWZGURZOXQIMQ-CQSZACIVSA-N 470.438 1.669 5 40 JDBB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)cc1)c1ccc([N+](=O)[O-])o1 11964366 FOLFIRRRRDYCEB-UHFFFAOYSA-N 458.456 1.741 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C1=O 8814489 AOPFJKCARHSUSV-LJQANCHMSA-N 477.477 1.519 5 40 JDBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@H]32)C1=O 8814490 AOPFJKCARHSUSV-IBGZPJMESA-N 477.477 1.519 5 40 JDBB CCCN(C(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 8883589 XSHCYBGDOJCOPL-UHFFFAOYSA-N 455.475 1.332 5 40 JDBB COc1cc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 9109709 MBEVKLJAOHQIFH-VGXCQOEWSA-N 493.476 1.102 5 40 JDBB O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 46555877 VXJNTJQGBMGWTE-QGZVFWFLSA-N 478.596 1.994 5 40 JDBB COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(C)C[C@H]43)C2=O)cc1 12416769 POOGYTSAJYJEBF-WMZHIEFXSA-N 465.466 1.549 5 40 JDBB O=C(N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 22205123 TYFYVTPWPIXEAG-PRHODGIISA-N 475.694 1.706 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 229987312 SDBUTYOFVWEMJA-CXIOKZBNSA-N 497.895 1.747 5 40 JDBB COC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 12739058 ZBMUYYLSANKRAK-HNNXBMFYSA-N 459.908 1.813 5 40 JDBB O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1 100457351 VOMQWYBGAOWERX-UHFFFAOYSA-N 474.342 1.918 5 40 JDBB O=C1CN(C(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c2ccccc2N1 2620689 LSXMBASWESGKOX-UHFFFAOYSA-N 452.379 1.109 5 40 JDBB O=C1CCCCCN1CCCNC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 69917988 NKVMSWDDVDYJMN-UHFFFAOYSA-N 467.548 1.403 5 40 JDBB O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc([N+](=O)[O-])c1=O 604404597 FNYXOUQLMVHLDB-SQNIBIBYSA-N 479.493 1.255 5 40 JDBB biogenic CCN(C(=O)COC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 12529443 FUOPJHYXATXGOL-CYBMUJFWSA-N 483.528 1.067 5 40 JDBB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)cc1 15811351 AMWOLUWIMZESSU-UHFFFAOYSA-N 484.494 1.525 5 40 JDBB O=C(Cc1ccc([N+](=O)[O-])cc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 17177922 QXMMMWWFQZFMRU-UHFFFAOYSA-N 450.492 1.545 5 40 JDBB CC(=O)c1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2)c1 408657847 PLZXUXGABRXBBV-INIZCTEOSA-N 468.422 1.473 5 40 JDBB O=C1N(CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2 16450923 XOHDOKGAQOSSTN-RMKNXTFCSA-N 494.548 1.529 5 40 JDBB COCCn1cnc2c1c(=O)n(CC(=O)OCc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1 16684666 NYAGHJWKUSBETN-UHFFFAOYSA-N 493.476 1.706 5 40 JDBB O=C([C@H]1C[C@H]2C=C[C@H]1C2)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 102400831 JKSHFTRABXVTEE-LNLFQRSKSA-N 476.555 1.477 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 9425880 HXZSKXIMDVXOCI-GPINWOSQSA-N 495.238 1.623 5 40 JDBB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 35855667 RSLWBISIEDBBKM-JYISGYRJSA-N 463.450 1.094 5 40 JDBB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222609101 YTORTVCMPHVUSM-AWEZNQCLSA-N 466.491 1.663 5 40 JDBB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224071028 JAEMSBOCDFFTPH-QGZVFWFLSA-N 476.555 1.957 5 40 JDBB Cc1ccc2nc3c(cc(S(=O)(=O)c4ccccc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 2326260 BMUSDOBKEPZOQX-UHFFFAOYSA-N 493.589 1.992 5 40 JDBB Cc1ncc(C[n+]2csc(CCO)c2C)c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])n1 16265939 FYWYKZAKCVUCLR-UHFFFAOYSA-N 450.522 1.735 5 40 JDBB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223437504 IVPJQUHBLPLQPX-FQEVSTJZSA-N 492.554 1.923 5 40 JDBB O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1 12513771 COFZTLGSEAWSKX-GOSISDBHSA-N 478.571 1.694 5 40 JDBB COc1ccccc1N1CCN(c2ccc(S(=O)(=O)NCCN(C)C)cc2[N+](=O)[O-])CC1 9119823 BZIUGDSUQUQTHY-UHFFFAOYSA-N 463.560 1.770 5 40 JDBB CC1CCN(S(=O)(=O)c2ccc(N3CCN([C@H](C)C(=O)NC4CC4)CC3)c([N+](=O)[O-])c2)CC1 22196016 WTEQYERVTLZVCH-QGZVFWFLSA-N 479.603 1.805 5 40 JDBB Cn1c(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S 409099864 MDSFHNNIHPYQHA-UHFFFAOYSA-N 477.524 1.720 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 13148629 ZOHHDKSMMINSCH-UHFFFAOYSA-N 488.478 1.159 5 40 JDBB O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 9492860 NRYYCTFBBSSEJN-UHFFFAOYSA-N 456.455 1.929 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C)c1 9963936 VUWBIIWVCIKZON-UHFFFAOYSA-N 461.496 1.902 5 40 JDBB CC(=O)OC[C@H]1O[C@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 11582486 VEUZOPHINRTGCP-SLHNCBLASA-N 468.415 1.090 5 40 JDBB O=[N+]([O-])c1ccccc1OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1 13151605 DPWGGMXCBQTUOT-HDICACEKSA-N 476.486 1.300 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222616732 GMWSKQGEHKQIOC-OAHLLOKOSA-N 480.518 1.972 5 40 JDBB Nc1ccc(C(=O)OCC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1[N+](=O)[O-] 9224303 XCLZCJMTKJUENG-UHFFFAOYSA-N 450.205 1.905 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1C 13147920 KYHIQLGWNCTIDZ-UHFFFAOYSA-N 486.506 1.341 5 40 JDBB CCOc1cc(C(=O)N(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@H]2O)c([N+](=O)[O-])cc1OC 32803034 XOFYSDABSKEDSR-JKSUJKDBSA-N 454.457 1.395 5 40 JDBB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H](C)O)cc1 8943388 PYZZHLSAFMJNJP-IFXJQAMLSA-N 465.484 1.421 5 40 JDBB O=C(CSC(=S)N1CCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 15934658 PEJJFLPVKBNXIU-UHFFFAOYSA-N 458.587 1.542 5 40 JDBB COCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21 101151086 ZBFORYRJRTUNEJ-UHFFFAOYSA-N 461.478 1.742 5 40 JDBB COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCOC[C@@H]43)C2=O)cc1 9123256 LHWAVSIROMZLBD-GCJKJVERSA-N 452.423 1.634 5 40 JDBB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)C1=O 22739568 JWQDGVPBMBMEKC-IBGZPJMESA-N 469.420 1.983 5 40 JDBB O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)N1CCOCC1 32124661 KWRBQURHDADJJS-GDNBJRDFSA-N 453.498 1.574 5 40 JDBB O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 39969235 SMFLIKIABFGJJI-MDWZMJQESA-N 472.479 1.648 5 40 JDBB COc1ccccc1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O 139101727 HCIKSRPBFNPJQT-CYBMUJFWSA-N 456.411 1.279 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)c([N+](=O)[O-])c1 229801050 GWUWDJLWRPSZHT-VYIWNADRSA-N 481.458 1.055 5 40 JDBB Cn1ccs/c1=N\C(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9439189 UFURHJJVCSBQRG-MRCUWXFGSA-N 495.583 1.360 5 40 JDBB O=[N+]([O-])c1ccc(N2CCN(Cc3ccc4c(c3)CCO4)CC2)c(S(=O)(=O)N2CCOCC2)c1 12640385 WZILXYYXXBUWJN-UHFFFAOYSA-N 488.566 1.873 5 40 JDBB O=C1C[C@@H](N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 23873320 CSOSFPLMWKAGDB-LJQANCHMSA-N 492.941 1.882 5 40 JDBB NC(=O)Cn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)nnc1-c1cccs1 29662908 KXFPNDYFGSZFEX-UHFFFAOYSA-N 489.495 1.462 5 40 JDBB CCN1CCN(C(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 409323531 PVHIOMOMIAKHSC-UHFFFAOYSA-N 492.554 1.971 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1[N+](=O)[O-] 9913972 LVTGSXGOJSLEOT-UHFFFAOYSA-N 499.523 1.070 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=CC=NN21 16038913 KSHKRBZNNBNCMD-MVJPYGJCSA-N 460.402 1.920 5 40 JDBB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c(OC)c1 408670984 XWRZJUCDUVEGQN-ZDUSSCGKSA-N 486.437 1.287 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@@]2(C)O1 409336103 SDAZIDKBJDMNCL-LVNJIZSUSA-N 460.395 1.259 5 40 JDBB COC(=O)c1ccc(COC(=O)[C@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 32911190 SYEIRRVVQRYEPT-NVXWUHKLSA-N 464.452 1.249 5 40 JDBB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1 62590055 IQFDQKTYXJKJGL-UHFFFAOYSA-N 488.478 1.238 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12 409330951 AXTWQGONDLJFDV-BWMZKYQQSA-N 464.814 1.904 5 40 JDBB CNc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C)C(=O)N(C)Cc2ccccc2)cc1[N+](=O)[O-] 9216501 VDGJEORHOPFOBD-AWEZNQCLSA-N 464.500 1.505 5 40 JDBB CCOc1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c([N+](=O)[O-])cc1OC 12942575 XOUXDEHKIJCVKM-UHFFFAOYSA-N 453.459 1.940 5 40 JDBB COC(=O)[C@H]1[C@H]2c3ccccc3O[C@@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 100895662 HOZXGRGHOSWJSW-OPHHXMKESA-N 467.459 1.473 5 40 JDBB O=C(NCCCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 102199277 AMHAPFGOGCFECH-UHFFFAOYSA-N 462.331 1.869 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)c([N+](=O)[O-])c1 8768643 GWUWDJLWRPSZHT-VDCDIQELSA-N 481.458 1.055 5 40 JDBB Cc1nn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2oc(C(=O)O)c(C)c12 9090550 DAOHWESZBXEFOF-UHFFFAOYSA-N 450.429 1.863 5 40 JDBB C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1 9223898 CBPSEXYMNDVSOW-GDBMZVCRSA-N 453.517 1.633 5 40 JDBB C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCN(CC(=O)N4CCCC4)CC3)c([N+](=O)[O-])c2)C1 21790989 GETDFMVUHOEZKV-GOSISDBHSA-N 479.603 1.760 5 40 JDBB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223986398 KVXVSSBORFWNKH-MRXNPFEDSA-N 492.554 1.923 5 40 JDBB O=C(COC(=O)CNS(=O)(=O)c1ccc(NCc2ccco2)c([N+](=O)[O-])c1)NCC(F)(F)F 9512144 IKCSUZSHGBFKRY-UHFFFAOYSA-N 494.404 1.300 5 40 JDBB CC1CCC(NS(=O)(=O)c2ccc(N3CCC(NS(C)(=O)=O)CC3)c([N+](=O)[O-])c2)CC1 9220712 UBZIYDUFWWWFTK-UHFFFAOYSA-N 474.605 1.970 5 40 JDBB C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)NCCN1C(=O)CSC1=O 9562405 GZQGQAZQLYHQQE-VIFPVBQESA-N 478.405 1.769 5 40 JDBB CC(=O)OC(OC(C)=O)[C@@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 100171598 HXZSKXIMDVXOCI-HRLGVUPISA-N 495.238 1.623 5 40 JDBB Cn1c(=O)c2c(SCC(=O)NC3CCCC3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 9411434 CEYIRXWQYZSHKU-UHFFFAOYSA-N 470.511 1.753 5 40 JDBB NC(=O)c1cc([N+](=O)[O-])cnc1N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 31577234 JNFREXHRIGDGMM-UHFFFAOYSA-N 452.393 1.868 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN21 103534283 KSHKRBZNNBNCMD-HUYLIWGRSA-N 460.402 1.920 5 40 JDBB Cc1ncc(C[n+]2csc(CCO)c2C)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1 16265935 PDCRGOYQRYVHHE-UHFFFAOYSA-N 450.522 1.735 5 40 JDBB O=[N+]([O-])c1cc(-n2cnnc2)ccc1N1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1 226298876 ROMBRVXIPWAIPS-UHFFFAOYSA-N 462.430 1.991 5 40 JDBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1 25355931 DUNLFENJCRLIFV-UHFFFAOYSA-N 475.454 1.970 5 40 JDBB COCC(=O)N1CCC(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 36396525 KXBNWMZYZNVGCH-UHFFFAOYSA-N 476.511 1.763 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222801159 LRJOBCRKHMCOFL-OAHLLOKOSA-N 478.527 1.533 5 40 JDBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1cccc(Cl)c1 408658871 RRZDUCLCQIPUED-GFCCVEGCSA-N 460.830 1.923 5 40 JDBB Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1C 408651909 BQUKQYHAKPQNQJ-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)cc1[N+](=O)[O-] 9119449 SISDADYIBKUVLF-UHFFFAOYSA-N 460.827 1.430 5 40 JDBB COc1cc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c(C)cc1[N+](=O)[O-] 9562625 QURNUOSSLHUHRP-CMDGGOBGSA-N 463.468 1.984 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccc(Cl)cc3)C2)c1 408654583 KJYAESSMFVIHGV-ZDUSSCGKSA-N 490.856 1.932 5 40 JDBB CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 2134491 RWGMMJZOUYHWHT-ORDFZIBCSA-N 451.432 1.046 5 40 JDBB biogenic CC1(C)O[C@@H]2O[C@@H](C(=O)NCC(=O)Nc3ccc([N+](=O)[O-])cc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 8738223 BTMGVGLKRMWEBX-HBPKQKSZSA-N 451.432 1.046 5 40 JDBB COC(=O)C(=O)[C@@H](C(=O)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc([N+](=O)[O-])cc2nc1O 102971452 DOQZXRRGTLVIJP-MRXNPFEDSA-N 466.406 1.894 5 40 JDBB Cc1cccc(NC(=O)CNC(=O)COC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C 9284303 OUYRCNVQHDCVDH-UHFFFAOYSA-N 482.449 1.496 5 40 JDBB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC1)C2=O 13061662 AVYUZPSKVIQWFH-ZHRRBRCNSA-N 493.586 1.995 5 40 JDBB Cn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1ccncc1 16363835 BFGHEBOUQVYTHD-UHFFFAOYSA-N 454.472 1.707 5 40 JDBB CCOc1cc(C(=O)N(Cc2ccco2)[C@H]2CS(=O)(=O)C[C@@H]2O)c([N+](=O)[O-])cc1OC 32803030 XOFYSDABSKEDSR-HOTGVXAUSA-N 454.457 1.395 5 40 JDBB COc1ccc(NC(=O)CNC(=O)[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)c([N+](=O)[O-])c1 248127231 GWUWDJLWRPSZHT-DOEOUOAPSA-N 481.458 1.055 5 40 JDBB COc1ccc(S(=O)(=O)N2CCN(C(=O)C[C@@H]3C(=O)C[C@@H](C)[C@H]3C[N+](=O)[O-])CC2)cc1OC 9457577 HBSQEJRKWLBRRS-HYVNUMGLSA-N 483.543 1.045 5 40 JDBB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc([N+](=O)[O-])cc1 12658643 JUBAIHHPYKPHHY-UHFFFAOYSA-N 451.457 1.642 5 40 JDBB C[C@H](NC(=O)COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1 408657299 OYLHBMGEOXTSEO-YOEHRIQHSA-N 454.439 1.509 5 40 JDBB COCCN(C(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 32994524 RLXYIINLLNNLNH-UHFFFAOYSA-N 460.491 1.551 5 40 JDBB CCSc1n[nH]c(-n2ccc3nc4ccn(CCN5CCOCC5)c(=O)c4cc3c2=O)n1 40398923 YROAMWRZVOSGCD-UHFFFAOYSA-N 453.528 1.263 5 40 JDBB COc1ccc(C(=O)N[C@@H](CO)c2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2C)cc1 9306269 OIKQDZJPVMZITG-KRWDZBQOSA-N 486.510 1.926 5 40 JDBB CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1 10385167 KQMSJPDYXYZZAQ-OAHLLOKOSA-N 458.475 1.008 5 40 JDBB N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 2211661 HDMQZNJNKFOYBR-UHFFFAOYSA-N 490.539 1.920 5 40 JDBB aggregator O=c1c(C(c2ccccc2[N+](=O)[O-])c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 9334922 OPRFSJBGUAVLRH-UHFFFAOYSA-N 473.492 1.511 5 40 JDBB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 12645560 FZNUUGAFFWVISZ-UHFFFAOYSA-N 490.538 1.659 5 40 JDBB CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)CC1 38828280 NZTWFLXQMQKSOS-HNNXBMFYSA-N 498.496 1.831 5 40 JDBB CC1CCN(C(=O)CSc2nc(-c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)n(C)c(=O)n3C)CC1 9411401 ZZNXJIUYWLSJNK-UHFFFAOYSA-N 484.538 1.953 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)cc1[N+](=O)[O-] 9550859 MQJLZAVDSFTXCW-UHFFFAOYSA-N 459.546 1.929 5 40 JDBB O=C(NCCn1ncc2c(=O)n(Cc3ccc([N+](=O)[O-])cc3)cnc21)c1ccc2c(c1)OCO2 12071973 IUOSTJBIWVKBNV-UHFFFAOYSA-N 462.422 1.708 5 40 JDBB COc1ccc(OC)c(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 35436220 AAHPBSVIDZRFOZ-UHFFFAOYSA-N 464.500 1.557 5 40 JDBB COC(=O)COc1cc(Br)c(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1OC 9234887 AHAVXAGHJPLTKB-ONEGZZNKSA-N 456.205 1.877 5 40 JDBB COC(=O)COc1cc(Br)c(/C=C\c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC 30840442 AVPSQCAUDZYSJW-ARJAWSKDSA-N 456.205 1.465 5 40 JDBB COc1cc2c(cc1OC)CC(=O)N(CC(=O)N1C[C@@H]3C[C@H](C1)Cn1c3ccc([N+](=O)[O-])c1=O)C=C2 604405726 UYTFYOLBWHUKSA-QAPCUYQASA-N 494.504 1.775 5 40 JDBB biogenic O=C(c1cccc(Cn2ccnc2)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 40115362 MBDMALGNMBUHDM-UHFFFAOYSA-N 455.496 1.986 5 40 JDBB Cc1c(Cl)ccc2c1NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21 229614490 SDBUTYOFVWEMJA-GCUZGZFTSA-N 497.895 1.747 5 40 JDBB O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2655173 ZLHHOKKXQLBUBI-UHFFFAOYSA-N 458.452 1.614 5 40 JDBB CS(=O)(=O)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1[N+](=O)[O-] 96544287 GIMQNYKJMCNDAX-OQLLNIDSSA-N 476.492 1.860 5 40 JDBB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223480595 ANTPWDCMUGSDHH-FQEVSTJZSA-N 476.555 1.957 5 40 JDBB O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 8854784 UJUATHKHVSWQDL-UHFFFAOYSA-N 477.499 1.851 5 40 JDBB COc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N2CCc3ccccc32)cc1[N+](=O)[O-] 9441213 CJIGCLDZVJLGQZ-UHFFFAOYSA-N 463.468 1.404 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1 9708513 SENONPRBYHJSNA-UHFFFAOYSA-N 467.525 1.797 5 40 JDBB O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc([N+](=O)[O-])cc1 12555775 KWZMOWDZTGVFIV-UHFFFAOYSA-N 469.497 1.402 5 40 JDBB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225426276 CHMMWQJHCMOMLM-CQSZACIVSA-N 466.491 1.663 5 40 JDBB COc1ccc(CN2C(=O)N[C@H](CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)C2=O)cc1 1615242841 FGDLAZRXYRGBOX-SOLBZPMBSA-N 495.492 1.222 5 40 JDBB biogenic O=C(/C=C/C(=O)N1CCCc2ccccc21)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 24969355 IRIZGHTUESVINE-ZHACJKMWSA-N 484.534 1.963 5 40 JDBB O=C1N=C(O)C2(C(=O)N1)[C@@H](c1cccc([N+](=O)[O-])c1)NC(=O)N[C@@H]2c1cccc([N+](=O)[O-])c1 3217498 SMMMNTDCNCYPPT-ZIAGYGMSSA-N 454.355 1.791 5 40 JDBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCC(N)=O)C2=O)o1 108042700 GIBHUEPKQKTENJ-XGICHPGQSA-N 478.801 1.585 5 40 JDBB Cn1c(=O)c2c(SCC(=O)N3CCCCC3)nc(-c3cccc([N+](=O)[O-])c3)nc2n(C)c1=O 8902661 RCDWYIJXZXXJIJ-UHFFFAOYSA-N 470.511 1.707 5 40 JDBB Cc1ccc(N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 2197537 OEYGMMFTHQSLJB-QGZVFWFLSA-N 476.511 1.790 5 40 JDBB Cc1c(NC(=O)COC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C 15940818 LHFMTRSCOVNSRL-UHFFFAOYSA-N 499.505 1.766 5 40 JDBB CC(=O)OC[C@@H]1O[C@H](Nc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 102138807 VEUZOPHINRTGCP-UTBUEMAESA-N 468.415 1.090 5 40 JDBB biogenic CC(C)NC(=O)C1CCN(C(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc2=O)CC1 199404566 IRCBZPAXSJDYCP-FQEVSTJZSA-N 454.483 1.944 5 40 JDBB CN1CCN(c2cc3c(cc2NS(=O)(=O)c2ccccc2[N+](=O)[O-])n(C)c(=O)n3C)CC1 408534810 RHHSHSNSLMPCQR-UHFFFAOYSA-N 460.516 1.338 5 40 JDBB CC[C@@H](C)NC(=O)CN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1 23823369 RTUKTDZRXIJFIP-MRXNPFEDSA-N 455.581 1.662 5 40 JDBB COc1cccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)c1OC 12071971 MTEFWCOFKFJFAA-UHFFFAOYSA-N 478.465 1.997 5 40 JDBB COc1ccc(C(=O)N/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)NCC(=O)O)cc1 13124222 RTIHJMAKMJXPQL-NVNXTCNLSA-N 459.411 1.592 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(C(OC(C)=O)OC(C)=O)C=C[C@@]2(C)O1 409336101 SDAZIDKBJDMNCL-IMAQQZIHSA-N 460.395 1.259 5 40 JDBB CC(=O)OC(OC(C)=O)[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(Br)cc3[N+](=O)[O-])C(=O)[C@@H]12 169684115 HXZSKXIMDVXOCI-XTDOFWJNSA-N 495.238 1.623 5 40 JDBB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cncn4)c([N+](=O)[O-])c3)CC2)c1 13010979 TVCVFHKKHGVGQX-UHFFFAOYSA-N 470.511 1.939 5 40 JDBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(C)(=O)=O 30755038 RQIQODRGKJUGFB-UHFFFAOYSA-N 459.484 1.872 5 40 JDBB COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3[N+](=O)[O-])c(=O)[nH]c2cc1OC 6239405 JMPWLYFQCWVJKD-UHFFFAOYSA-N 463.468 1.637 5 40 JDBB CN(C)c1ccc(S(=O)(=O)NCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1[N+](=O)[O-] 8824025 VZKIOXXQEHRTHL-SFHVURJKSA-N 490.538 1.676 5 40 JDBB COc1ccc(C(=O)NCCn2ncc3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)cnc32)cc1OC 12071970 IAHBYCYKTLOATG-UHFFFAOYSA-N 478.465 1.997 5 40 JDBB Cc1nnc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)s1 9493550 USYMTTJNHLUDMY-UHFFFAOYSA-N 482.544 1.315 5 40 JDBB COc1cc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 16033847 MBEVKLJAOHQIFH-OJHRKZRYSA-N 493.476 1.102 5 40 JDBB CC(C)NS(=O)(=O)c1ccc(NCCCN2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1 23888302 YSUFSSQDGMSZJL-UHFFFAOYSA-N 463.564 1.696 5 40 JDBB COc1cc(N2C(=O)[C@H]3[C@H](CCC(N)=O)N[C@@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 35895126 MBEVKLJAOHQIFH-WKDOGSDDSA-N 493.476 1.102 5 40 JDBB COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(S(N)(=O)=O)ccc21 100876585 GIZLHBOIWFNSJA-ZPHPHTNESA-N 450.454 1.173 5 40 JDBB C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc2[N+](=O)[O-])C1 245228084 CBPSEXYMNDVSOW-ZBFHGGJFSA-N 453.517 1.633 5 40 JDBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccc(C)cc3)C2)c1 408650074 AKUBCVBNXLBUCI-OAHLLOKOSA-N 470.438 1.587 5 40 JDBB CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1)O[C@@H]1OC(C)(C)O[C@H]21 12660116 BTMGVGLKRMWEBX-QYXWGXCQSA-N 451.432 1.046 5 40 JDBB biogenic COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4cc([N+](=O)[O-])ccc43)CC2)cc1 39969232 XOLVMNXQKXQUQV-UHFFFAOYSA-N 476.467 1.044 5 40 JDBB O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3448210 UPHKSVYAUKDZHC-MDWZMJQESA-N 484.490 1.336 5 40 JDBB O=C(NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21)c1ccc([N+](=O)[O-])o1 12071927 PBNATNLTUFFFRS-UHFFFAOYSA-N 453.371 1.481 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)CC1 13134022 COUZCDRPRPSMEM-UHFFFAOYSA-N 489.510 1.140 5 40 JDBB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)CC2)cc1 13669556 QMYMSTXZJFNKSH-UHFFFAOYSA-N 496.567 1.202 5 40 JDBB O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(F)cc1[N+](=O)[O-] 16043618 XFOAIWRJVODOBY-UHFFFAOYSA-N 480.474 1.450 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2C=CC=NN12 253487956 UKGMDYUNJSMBBL-RCOXNQKVSA-N 474.429 1.963 5 40 JDBB COc1cccc(OC)c1C(=O)NN1C[C@H](C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)CC1=O 408657940 QFCDJFIMGBSILG-CYBMUJFWSA-N 486.437 1.287 5 40 JDBB CSc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1[N+](=O)[O-] 12864543 IMSANNCJWGBEAG-CHWSQXEVSA-N 459.546 1.928 5 40 JDBB COc1cc(C(=O)N2CCN(c3nn4c(C)cc(=O)nc4s3)CC2)c([N+](=O)[O-])cc1OC(F)F 32909775 KRTPJCGMFGZUSB-UHFFFAOYSA-N 496.452 1.940 5 40 JDBB CCOC(=O)C1=C(CN2CCN(C(=O)c3ccco3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 67286413 GKAXVKSDZAFSFW-FQEVSTJZSA-N 483.481 1.817 5 40 JDBB O=C(COC(=O)CCCNS(=O)(=O)c1cccs1)NC(=O)c1cccc([N+](=O)[O-])c1 8754830 FERMTYUPGRWMOH-UHFFFAOYSA-N 455.470 1.215 5 40 JDBB COC(CN1C[C@@]2(Cc3cc([N+](=O)[O-])ccc31)C(=O)NC(=O)N(c1ccccc1)C2=O)OC 9510390 OIJQWYJDQLKYDX-QFIPXVFZSA-N 454.439 1.846 5 40 JDBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1 18156266 AASUAIKMWXKHMS-OALUTQOASA-N 452.471 1.518 5 40 JDBB CC(=O)NC12C[C@@H]3C[C@@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC1)(C3)C2 102450712 GDGYVKZPFCUFPN-YUOVDFJASA-N 490.582 1.903 5 40 JDBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N(C)C3)C2=O)cc1OC 9129961 LFQOCRJJODUTNH-HSZRJFAPSA-N 468.466 1.912 5 40 JDBB COc1ccc(O)c(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c2)c1 9373441 UIQIPPBIWAEGSF-UHFFFAOYSA-N 488.478 1.747 5 40 JDBB O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1 9708528 XQOQGHYWAOXWDQ-UHFFFAOYSA-N 473.554 1.858 5 40 JDBB COC(=O)c1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc([N+](=O)[O-])c1 14241619 PNAMXTKOFZGAJQ-UHFFFAOYSA-N 453.498 1.898 5 40 JDBB O=C(COC(=O)c1ccccc1NC(=O)Cn1cnnn1)Nc1ccc([N+](=O)[O-])cc1Cl 58208536 ZVILMQANEFWRAN-UHFFFAOYSA-N 459.806 1.669 5 40 JDBB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 14271799 RKCFGESEGKFDSW-UHFFFAOYSA-N 463.541 1.803 5 40 JDBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1 18156270 CZPTUZWSRIRELH-RBUKOAKNSA-N 452.471 1.518 5 40 JDBB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1[N+](=O)[O-] 9244405 VGQAIRAMOHWJIP-UHFFFAOYSA-N 461.452 1.686 5 40 JDBB O=C1C[C@H](N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1c1ccccc1F 23485475 VMASNQMBXIDZLS-SFHVURJKSA-N 462.459 1.372 5 40 JDBB Cn1c(=O)c(C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(N)n(Cc2ccccc2)c1=O 34852003 CMUWNPFYBNOIAQ-UHFFFAOYSA-N 478.509 1.091 5 40 JDBB CCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408656159 MQVNJABATAKUDT-CQSZACIVSA-N 470.438 1.669 5 40 JDBB O=[N+]([O-])c1ccc(CS(=O)(=O)N2CCCN(S(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 12775081 LCEICCHHQIWEPE-UHFFFAOYSA-N 498.539 1.871 5 40 JDBB O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=CC=NN12 103534278 KSHKRBZNNBNCMD-XLNTUCKNSA-N 460.402 1.920 5 40 JDBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nccs2)CC1 12633259 PEGCVDRWUIHUME-UHFFFAOYSA-N 467.529 1.612 5 40 JDBB CN1CCN(n2c3c(c(SCC(=O)Nc4ccc(F)c([N+](=O)[O-])c4)nc2=O)CCC3)CC1 10255146 WNADWBLKAXVJNY-UHFFFAOYSA-N 462.507 1.394 5 40 JDBB O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12521874 YUNYBBPWXCOJHM-UHFFFAOYSA-N 478.502 1.717 5 40 JDBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 628984 ISDGPWYUTXLTEH-NRFANRHFSA-N 458.515 1.793 5 40 JDBB CC(=O)OC[C@@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 8738898 ILJYBOOYGRDODX-VYJAJWGXSA-N 469.399 1.057 5 40 JDBB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC1)C2=O 13061666 AVYUZPSKVIQWFH-AOMKIAJQSA-N 493.586 1.995 5 40 JDBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c(C)c1 408654638 KROQQUJXRVLVPL-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB O=C(Nc1nccs1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 9662950 IJDCPRNAQNWDIW-UHFFFAOYSA-N 481.556 1.927 5 40 JDBB C[N+](C)(C)CCCn1c(=O)c2ccc3c(=O)n(CCC[N+](C)(C)C)c(=O)c4ccc(c1=O)c2c34 28640060 YSMBYNIEQVAJHF-UHFFFAOYSA-N 466.582 1.258 5 40 JDBB CC(=O)NC12C[C@H]3C[C@H](C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2 101468602 KUKSUPNXWXXGPJ-FFACFXHASA-N 490.582 1.903 5 40 JDBB COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)cc1 408660085 UOOXAGKRQASGFP-AWEZNQCLSA-N 484.421 1.057 5 40 JDBB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC1)C2=O 13061654 AVYUZPSKVIQWFH-OPAMFIHVSA-N 493.586 1.995 5 40 JDBB O=C(c1cc(N2CCOCC2)ccc1[N+](=O)[O-])N1CCN(S(=O)(=O)N2CCCCCC2)CC1 12597173 GTINZWULPJDVJD-UHFFFAOYSA-N 481.575 1.310 5 40 JDBB CC(=O)OC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 31342862 BEUISCKWILNFIL-CXQPBAHBSA-N 469.399 1.057 5 40 JDBB in-vitro NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 8831329 YEQOGDXMMHTCTD-UHFFFAOYSA-N 465.513 1.206 5 40 JDBB COC(=O)c1cc([N+](=O)[O-])cn(Cc2cccc(Cn3cc([N+](=O)[O-])cc(C(=O)OC)c3=O)c2)c1=O 71796024 OCABLDWRWSVFEK-UHFFFAOYSA-N 498.404 1.496 5 40 JDBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccc([N+](=O)[O-])c1 100872143 XMYNIKRSEHQKER-VQUWHCFCSA-N 487.515 1.903 5 40 JDBB COCCCn1c(=N)c(C(=O)NCCN2CCCCC2)cc2c(=O)n3cccc(C)c3nc21 2408163 OWOCXNUQAPXUCQ-UHFFFAOYSA-N 452.559 1.689 5 40 JDBB Cc1ccc(C)c(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)c3ccccc3[N+](=O)[O-])C2)c1 138616626 YJDKTIXMUCECBH-HNNXBMFYSA-N 454.439 1.887 5 40 JDBB COc1ccccc1N1C[C@@H](C(=O)N2C[C@@H]3C[C@@H](C2)c2ccc([N+](=O)[O-])c(=O)n2C3)CC1=O 604404635 GJKIOUVDRQVWPC-JYJNAYRXSA-N 452.467 1.764 5 40 JDBB biogenic N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 2696011 LJAVHYWKLHDHOW-UHFFFAOYSA-N 450.543 1.523 5 40 JDBB O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1 12513777 COFZTLGSEAWSKX-SFHVURJKSA-N 478.571 1.694 5 40 JDBB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(=O)NCc1ccc2c(c1)OCO2 14357520 WODKGWJASIOPJV-NSHDSACASA-N 450.425 1.589 5 40 JDBB COC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 41157713 USQMYGHNQBZEJI-KRWDZBQOSA-N 450.492 1.315 5 40 JDBB COc1ccc([C@H]2OC[C@H]3O[C@H](Oc4ccc([N+](=O)[O-])cc4)[C@H](NC(C)=O)[C@@H](O)[C@H]3O2)cc1 65748161 HOEPAZQRIWDZCE-UQOPEDAQSA-N 460.439 1.687 5 40 JDBB in-vitro O=C1C[C@H](N(O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)C(=O)N1c1ccc([N+](=O)[O-])cc1 101030280 ABIFKDSUJASUPF-IYBDPMFKSA-N 469.366 1.158 5 40 JDBB Cc1cc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)no1 8824260 HXFXXKLVFAWIAG-UHFFFAOYSA-N 493.454 1.557 5 40 JDBB C[C@H](CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100011207 FVIOCIPFGSXASO-SECBINFHSA-N 462.331 1.868 5 40 JDBB O=C(COC(=O)CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1[N+](=O)[O-] 9545958 GSIWWPRDDIQKBU-UHFFFAOYSA-N 490.263 1.957 5 40 JDBB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n12 9971344 KQSWUIXKQSVDBT-JDTQCRIHSA-N 451.460 1.889 5 40 JDBB Cn1c(=O)c2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)nc2n(C)c1=O 11758276 NSDJCWWRRINFJT-UHFFFAOYSA-N 468.451 1.926 5 40 JDBB Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 16750699 QZWFVHGXKDRHIA-UHFFFAOYSA-N 487.564 1.484 5 40 JDBB COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(C)C3=O)[C@H]2C1 9252959 DGLRVUMSDVUZHM-XXBNENTESA-N 465.466 1.549 5 40 JDBB Cn1c(=O)c2c(-c3ccccc3)n([C@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O 9302946 WFXHFGYKEVRFRN-WIYYLYMNSA-N 450.451 1.881 5 40 JDBB CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-] 12542151 QZJNTHMVQYSEOG-FQEVSTJZSA-N 493.494 1.851 5 40 JDBB Cc1ccc(N2C(=O)[C@@H]3[C@H](CCC(N)=O)N[C@]4(C(=O)Nc5ccccc54)[C@@H]3C2=O)cc1[N+](=O)[O-] 16013234 RSLWBISIEDBBKM-HZNUMKHLSA-N 463.450 1.094 5 40 JDBB Cc1cc(C)n2nc(Sc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3[N+](=O)[O-])nc2n1 22956875 LTAPJGKWKLZJPY-UHFFFAOYSA-N 463.545 1.737 5 40 JDBB COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN(CC(=O)N2C[C@@H](C)C[C@@H](C)C2)CC1 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