smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCN(c2ccccc2)CC1 9720329 UIPXSJWYGMLPMK-UHFFFAOYSA-N 507.616 3.432 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225442598 VOSYWGQFJBOBFH-WOJBJXKFSA-N 518.636 3.044 5 40 KGBB O=C(Nc1nnc(CCOCCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 253567678 KIOHYCUFRZHVGG-UHFFFAOYSA-N 704.616 3.345 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Cl)cc4)C3=O)cc21 408527781 FNOOPCBLFBCZSX-IUXPMGMMSA-N 501.908 3.114 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1 409033703 OXDRQKNZUNTUGI-WYWXSHKMSA-N 568.564 3.108 5 40 KGBB CCCCOc1ccc(C(=O)/N=c2\c(C(=O)OCC)cc3c(=O)n4ccccc4nc3n2CCOC)cc1 11691354 CVXKFOPRKRAWMG-QCWLDUFUSA-N 518.570 3.392 5 40 KGBB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 105353224 LYDAHCZXPBHVAX-UHFFFAOYSA-N 561.945 3.478 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225547205 MLDRZFPNVQANAW-KRWDZBQOSA-N 525.027 3.265 5 40 KGBB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225701599 JGBGCAHZBRHSSU-KRWDZBQOSA-N 569.478 3.313 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225072812 XTLPDVJKHZVRND-RBUKOAKNSA-N 534.635 3.010 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225667798 UYQIPRYKTRLFCE-KRWDZBQOSA-N 555.053 3.212 5 40 KGBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OC)c([N+](=O)[O-])c3)c2=O)=N1 409034597 OGYANKJBMVNBBR-SQWSFHKJSA-N 605.410 3.320 5 40 KGBB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 409084706 XFTZLMOMIPHROR-XXMKCSCWSA-N 542.573 3.496 5 40 KGBB COc1ccc(NC(=O)c2ccccc2C(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1S(N)(=O)=O 13145796 ZHOSHPXAUANPPL-UHFFFAOYSA-N 501.542 3.456 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(OCC)cc1 101091547 UQQONWDMIJEMTK-JVPRSNEISA-N 530.581 3.453 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccccc1OCC 101176785 NVJJJBLUPWZVEJ-OLFWJLLRSA-N 504.543 3.002 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223309029 ORTQETABUIGIDN-GOSISDBHSA-N 561.444 3.230 5 40 KGBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3)cc2)cc1 408637376 JNWODCQSDWPOJT-IBGZPJMESA-N 538.534 3.450 5 40 KGBB COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)ccc1OC(C)=O 2671861 BPEBYIWBRWKOPB-VVNKCDPRSA-N 565.604 3.277 5 40 KGBB COc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 224064314 QVTQSLOCVXMFLK-IBGZPJMESA-N 546.646 3.154 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260879769 NPGNVXLCQNQVPO-QGZVFWFLSA-N 569.478 3.374 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4O)c(=O)n32)cc1 409033917 MQXXODRBLNSLIB-FJWZAKCXSA-N 523.567 3.199 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(O)n3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 409100680 WDJUBGWQWNSNTB-LWRBDHNKSA-N 633.664 3.390 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(Cl)cc1 11691278 NFJVJSQBJXIFLD-FEWXOWJYSA-N 506.946 3.399 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225569200 JHLBPQQVRYRVQT-AUSIDOKSSA-N 518.636 3.391 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NC3CCCCC3)cc3c(=O)n4ccccc4nc32)cc1OC 13514396 WBTOPJJICIXKCI-UHFFFAOYSA-N 501.587 3.451 5 40 KGBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)c2sc(=S)[nH]c2S[C@H]31 101025416 GAPFNOFLSGAECV-MSXXSLDFSA-N 503.583 3.272 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223173690 PGSWSPGXTMTVBQ-DLBZAZTESA-N 599.504 3.464 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408935572 GAVSXMPQZNBOCK-ZRELAVNMSA-N 568.564 3.108 5 40 KGBB COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 150465417 GFCFAULGWUNTNV-ULJHMMPZSA-N 635.659 3.490 5 40 KGBB COc1ccc(N(CC(=O)NCCCNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 197886467 ILYXOTZNDABNSV-UHFFFAOYSA-N 830.851 3.251 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 225164383 FDQDAPJFVOJNIQ-SFHVURJKSA-N 564.636 3.375 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408549148 PXEKMRIHERARIS-RQZCQDPDSA-N 534.319 3.401 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224014035 FQOOGKUKGZZSAJ-JOCHJYFZSA-N 564.661 3.102 5 40 KGBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)Nc1ccc(F)cc1F 409274884 QWUYUXNNARYQTJ-GRSHGNNSSA-N 504.471 3.385 5 40 KGBB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 25397967 PIUOWEQJTMUHGH-HSZRJFAPSA-N 528.631 3.026 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225477635 HXWGIXHRFMOYQI-SIKLNZKXSA-N 518.636 3.391 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C 101141193 ZSMRJUTZTSDWRE-UXCNEVMTSA-N 545.552 3.271 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1OC 409104644 GLXWHECEQGSKCD-FNUHDPNESA-N 601.479 3.489 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409143808 IDRIWRNRKVMHPQ-KHVWPYCOSA-N 603.407 3.391 5 40 KGBB O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 103022441 GIGRYAROVNOOBB-CUBQBAPOSA-N 511.538 3.111 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225249508 IOEFBQNBCQGGDK-QGZVFWFLSA-N 599.504 3.466 5 40 KGBB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 408640138 HKROUODGSTUFQO-NXMSIDSSSA-N 515.522 3.285 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409093550 AGZOQFOUBQWSQP-PLQXQRLBSA-N 596.662 3.046 5 40 KGBB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224689221 YPXYNSWUHWQLAT-MRXNPFEDSA-N 555.451 3.065 5 40 KGBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cccc(Br)c3)c2=O)=N[C@@H]1c1ccc([N+](=O)[O-])o1 408729185 AFLRLBGEHPOQEO-QWSHFYNQSA-N 518.345 3.171 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1 408993947 DUZDURAKPLOIRC-WDONWYDGSA-N 602.581 3.466 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409147089 WFYRFSLRCGHNKP-JGTYQCAFSA-N 537.594 3.422 5 40 KGBB 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(=S)sc2[C@H]1c1ccc([N+](=O)[O-])cc1 101025407 GAPFNOFLSGAECV-VQUWHCFCSA-N 503.583 3.272 5 40 KGBB CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC[C@@H]2CCCO2)=C(C)N1 101404896 WGAFSIDTWRASFJ-SIBVEZHUSA-N 565.579 3.231 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223753566 AUUOCLVZHWFDPR-AREMUKBSSA-N 568.652 3.146 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101469547 JEBIMBIDHFBNFA-ZXPXOXBPSA-N 533.544 3.443 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260942307 ITJXUNASHDRJAB-GCJKJVERSA-N 504.609 3.083 5 40 KGBB CCCc1nn2c(=O)c(C(c3ccc([N+](=O)[O-])cc3)c3c(O)nc4sc(CCC)nn4c3=O)c(O)nc2s1 102063095 VSZSMYANZAXHGF-UHFFFAOYSA-N 555.598 3.020 5 40 KGBB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c2=O)=N1 103827575 DLGHCAUXYJGDFV-RWTNITNYSA-N 553.593 3.210 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225120329 MFRUBSHJQGPIDB-OAQYLSRUSA-N 534.635 3.011 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)c4ccc(Br)cc4)C3=O)cc21 408535127 USWMCCFWMDGPBD-LSCVHKIXSA-N 531.344 3.467 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222438218 PSOQBFSIWGJDCL-NRFANRHFSA-N 534.635 3.010 5 40 KGBB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)ccc1Cl 408532379 OEDFMWNEJYNDAL-UWVJOHFNSA-N 573.971 3.290 5 40 KGBB COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 409383210 SNVCEGURYXETHI-DHIUTWEWSA-N 568.491 3.095 5 40 KGBB COc1cc(C(=O)N[C@H](CCSC)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OC)c1OC 17577330 HYIOOIQUXJGZJQ-GOSISDBHSA-N 536.559 3.082 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c(C)c2)CC1=O 408655335 GZXBSVTXKBVJFH-FFZOFVMBSA-N 519.510 3.326 5 40 KGBB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1 409390734 LGARNMUWAXUOGH-UHFFFAOYSA-N 501.956 3.166 5 40 KGBB Cc1ccc(Nc2nc(COC(=O)CNS(=O)(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)cs2)cc1 12546885 OZOVRXDBBMWYMZ-UHFFFAOYSA-N 505.578 3.191 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223169677 YGSGAHBLWNJCRI-DLBZAZTESA-N 569.478 3.455 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223349662 YCYHSZVYBYRHFL-IBGZPJMESA-N 531.418 3.221 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224611570 NRYLVWKWNJLART-QHCPKHFHSA-N 518.636 3.249 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@@H]2[C@H]3c4ccccc4C34c3ccccc3[C@@H]4[C@H]2C1=O 3214136 PNYLSUBREFHZOE-UDNCZDSOSA-N 510.502 3.312 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225033547 PSMMDQCFNLEHKR-RTBURBONSA-N 534.635 3.010 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N/C(=O)C(C)(C)Oc1ccc(Cl)cc1 100823308 KAHKNJBYOGSKMJ-JJKYIXSRSA-N 538.988 3.411 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 224016149 XKMLMZCJUYYCLH-HXUWFJFHSA-N 554.625 3.352 5 40 KGBB CCOc1cc(/C=C2\NC(=O)NC2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 9846616 CXHZBMLCPXSKRJ-NVNXTCNLSA-N 509.256 3.357 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc(Br)cc3)CC2)c([N+](=O)[O-])c1 408576314 XFKFLMISQMJAMR-UHFFFAOYSA-N 521.393 3.371 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)c1cc(OCC)c(OCC)c(OCC)c1 101176295 MBXUHAYNXLUGBK-JVCXMKTPSA-N 534.569 3.300 5 40 KGBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1 109382117 JFJFUZCZBRPOIW-GOSISDBHSA-N 534.982 3.062 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223814181 LSUKAVAKLHOXML-NRFANRHFSA-N 552.625 3.232 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c(C)c2)CC1=O 408655339 GZXBSVTXKBVJFH-UXPWSPDFSA-N 519.510 3.326 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(C)cc4)c([N+](=O)[O-])c3)C2=O)o1 409401469 UEFIWWGRKRCSFQ-ODLFYWEKSA-N 534.481 3.393 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)/C=C/c1ccccc1 101116923 ODNZAVDFLIKYRP-OKYMYKRVSA-N 512.566 3.454 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223251438 INBLZAQNSFTVLI-AREMUKBSSA-N 582.679 3.454 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260925709 GZNFHPNSFOSURO-MBSDFSHPSA-N 534.635 3.092 5 40 KGBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3c(O)ccc4ccccc34)c2=O)=N[C@H]1c1ccc([N+](=O)[O-])o1 408731624 MLEMNPTXXXFAOG-LPRAYXGFSA-N 505.508 3.267 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223651219 YXSWRTQMMZDNAU-JOCHJYFZSA-N 534.635 3.092 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 2058880 WXNCQVSNNIZFDA-MFUBYVTQSA-N 551.577 3.031 5 40 KGBB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2c1CC[C@@H](C)C2 3293922 VUFWFAZMXBWQQF-GFCCVEGCSA-N 524.573 3.157 5 40 KGBB O=C(CSc1nnc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)Nc1ccc([N+](=O)[O-])cc1 8908710 NYCLDIUEOQUOQK-GFCCVEGCSA-N 516.536 3.308 5 40 KGBB COc1cc(N2C(=O)[C@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 9289784 QAQJDDJXOCYEIO-FQFSEDLOSA-N 510.934 3.305 5 40 KGBB Cc1c(NS(=O)(=O)c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 12532522 JKDOKYFEMKBVLS-UHFFFAOYSA-N 500.562 3.078 5 40 KGBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c2=O)=N1 409030158 CNVZXLPSTAMBTJ-DPWKNNTCSA-N 544.383 3.175 5 40 KGBB 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 102412442 ABLNNKZXGCDQLL-JGTYQCAFSA-N 551.577 3.031 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 408592628 NAMNHYULVSHKNT-FRKPEAEDSA-N 520.292 3.312 5 40 KGBB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2C)sc2c1CCC2 98049627 NRBJWVYEMNOXAL-CYBMUJFWSA-N 558.642 3.500 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 105499043 MZMGNTCFRISXNQ-JZVSFUAJSA-N 556.578 3.042 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3cccc(OC)c3)C2=O)o1 409407796 HWYZQHRVOQNNJG-PDGQHHTCSA-N 521.438 3.295 5 40 KGBB COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F 2050301 KQABVSUVPWFPQN-HXUWFJFHSA-N 574.515 3.166 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 4529168 CREBLJVONNWXDI-HNNXBMFYSA-N 557.537 3.359 5 40 KGBB O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 10000699 PDUBAUBBTRMHPN-XMMPIXPASA-N 509.902 3.262 5 40 KGBB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 15972795 LGASVEHONPBZMB-NLJXWPIHSA-N 507.506 3.244 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409076483 AEAIBQZTBWIKKF-ZNQKWNQWSA-N 558.410 3.478 5 40 KGBB COC(=O)[C@@](NC(=O)c1ccc(F)cc1)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F 2050304 MXHZPMJKPTYEAE-LJQANCHMSA-N 562.479 3.297 5 40 KGBB C[C@@]12N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3[C@@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 43773454 KOYHPKWQYPBZJT-DWDCJTCESA-N 512.547 3.233 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223499513 BFJUJIJEKPCLQT-LJQANCHMSA-N 534.635 3.011 5 40 KGBB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccc([N+](=O)[O-])c1)CCC2)N[C@H]1CCS(=O)(=O)C1 8684883 ROXZCYKEDQRCCP-BIRYMOPTSA-N 535.578 3.480 5 40 KGBB Cc1c(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3[N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C 102975410 QLXTZSMRVYSAII-SFHVURJKSA-N 579.591 3.377 5 40 KGBB COc1cc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(C(=O)Nc4c(Cl)cc(C)cc42)N2CCC[C@H]32)c(C)cc1[N+](=O)[O-] 104130049 QFRXLTANGLMRNN-NQAQNOALSA-N 510.934 3.305 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225069970 GSVBMJVYZDLWOA-RBUKOAKNSA-N 504.609 3.001 5 40 KGBB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 409214198 WUJTVYZBJRJSAU-VCHYOVAHSA-N 507.434 3.461 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1 105498452 GJQOGLQGSMAODG-IYMWYRQMSA-N 543.985 3.377 5 40 KGBB COc1cc(OC)cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c1 108284473 DPIVNTGXRRVZFV-UHFFFAOYSA-N 513.620 3.439 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223898773 XAZJAVHUXBIQIA-CQSZACIVSA-N 531.418 3.221 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225506908 MNDWWPCUACGCSQ-AUSIDOKSSA-N 518.636 3.391 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 247331336 OXVBHYUEBUHCBA-DMKHAHDWSA-N 538.516 3.395 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770029 RXBRXZNOJYSFNL-HSELDNCXSA-N 588.436 3.486 5 40 KGBB CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n21 409012073 HLAMNQHDAREPFV-KZVLXBEFSA-N 567.620 3.130 5 40 KGBB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 102762989 WDNXYEDIYPHMHU-DNVJHFABSA-N 519.466 3.361 5 40 KGBB C[C@@H](CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 150463098 QZMZVDJMFCXBHD-QHCPKHFHSA-N 710.747 3.215 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223779648 ZYOJGDGPPMENLJ-IBGZPJMESA-N 542.589 3.483 5 40 KGBB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1 408712236 ZDVFOWIHYBQCSN-UHFFFAOYSA-N 532.600 3.417 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)cc1 408759305 BXBJYOLHWVPVHM-GMPUOFRTSA-N 602.581 3.466 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccccc1C 31936651 PRECIPFVCFDTID-ZQSIGOJWSA-N 500.555 3.363 5 40 KGBB C[C@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 76945549 UMCMPZBLKLEWAF-ULRUTVQTSA-O 615.898 3.225 5 40 KGBB in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 105497433 KYGIPKPEGRAXKP-YOGOOIESSA-N 604.435 3.192 5 40 KGBB 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5 40 KGBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 224032839 NIAWYYOKUJHWHG-IBGZPJMESA-N 546.646 3.154 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225241558 AUOIXGJXJWLMNQ-FQEVSTJZSA-N 555.053 3.356 5 40 KGBB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc([N+](=O)[O-])c1O 409144247 KFPXQXPSJXMFOP-MOSHPQCFSA-N 528.543 3.211 5 40 KGBB CCCCn1/c(=N\C(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101254362 AHMXEXCHSIONHL-OLFWJLLRSA-N 502.527 3.404 5 40 KGBB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 104085653 XPPOQJRWLZLJQW-CXSMSNRLSA-N 526.505 3.374 5 40 KGBB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC(=O)N1CCOCC1 106727697 LWNYXWTWZWSMFN-HMAPJEAMSA-N 527.555 3.468 5 40 KGBB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 214303407 ZYMKXFBRJDYGJP-FYJGNVAPSA-N 513.528 3.078 5 40 KGBB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2CC)c1 409136497 WXBASVCVAPEQBN-UHFFFAOYSA-N 526.575 3.434 5 40 KGBB O=C(COC(=O)c1cccc([N+](=O)[O-])c1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 100348270 GXDGMMYBZUTFOU-UHFFFAOYSA-N 537.393 3.491 5 40 KGBB CCOCCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101119308 FSMYNBBZGQLTOO-QJIZTBHESA-N 500.555 3.393 5 40 KGBB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2Cl)CC1 112230616 UVWAKZTXXSOPNW-UHFFFAOYSA-N 533.054 3.354 5 40 KGBB COc1ccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 138641895 DEWQTPFRSHKPNB-UHFFFAOYSA-N 504.411 3.048 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225152561 LPBHAQISAZLXRV-DLBZAZTESA-N 555.053 3.355 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409043810 ZTGCTRRAXJHCDU-IZBTWGKQSA-N 583.619 3.217 5 40 KGBB COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 9354705 JIKZCQWZLAXRJX-UHFFFAOYSA-N 520.589 3.254 5 40 KGBB O=C(CCCCCCC(=O)NCCOC(=O)c1ccc([N+](=O)[O-])cc1)NCCOC(=O)c1ccc([N+](=O)[O-])cc1 33354546 UYXULPWBILQFJF-UHFFFAOYSA-N 558.544 3.090 5 40 KGBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224362061 LIXIIYYGMIMHBH-UHFFFAOYSA-N 602.691 3.160 5 40 KGBB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225443016 YQBFSQSMTRZIID-QFIPXVFZSA-N 518.636 3.045 5 40 KGBB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408673013 WDRAONKRISEZKN-VRAFFPSXSA-N 503.511 3.397 5 40 KGBB COC(=O)[C@](NC(=O)c1ccccc1C)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F 1898969 YSCSYIIMEUAKFL-FQEVSTJZSA-N 558.516 3.466 5 40 KGBB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 12747832 NTIZCMGJYANMCZ-UHFFFAOYSA-N 522.583 3.317 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 260888039 FDQDAPJFVOJNIQ-GOSISDBHSA-N 564.636 3.375 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(NC(=O)CSc3nnc(-c4ccccc4O)n3-c3ccccc3)cc21 408542565 JQOHVJXHDOCJSG-UHFFFAOYSA-N 531.554 3.469 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)c2)CC1=O 408655253 GTBBTKSWELFWJS-MAODMQOUSA-N 519.510 3.408 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409106430 RSWNPAZLJBVDGA-WVWKGNOCSA-N 648.479 3.331 5 40 KGBB O=C(NCCCN1CCN(CCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)c1cc([N+](=O)[O-])ccc1Cl 8444391 HVUIGOGGTRASFW-UHFFFAOYSA-N 567.430 3.367 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 103784680 LFOXEPJHZSXABK-DMVFFGLYSA-N 609.373 3.156 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222529693 LPYHALQBGPNQGG-PGRDOPGGSA-N 564.661 3.100 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223076466 SRKQCHWKSOIEPE-HXUWFJFHSA-N 518.636 3.311 5 40 KGBB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224057380 SZGHKHXOIXOQQA-QFIPXVFZSA-N 548.662 3.136 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c(C)c2)CC1=O 408653828 FLEXEBMHVDMUPE-HPUYXIBGSA-N 557.559 3.428 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409359674 NKBFYJVHRLJTMI-NWKGEQBZSA-N 502.552 3.496 5 40 KGBB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc([N+](=O)[O-])c(C)c5)o4)[C@@H]3SC2)s1 101178303 DKEBPHKERJTWPX-AVRDEDQJSA-N 603.660 3.380 5 40 KGBB COc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1NC(=O)c1ccco1 112234246 VYDSESPVBPXBSY-UHFFFAOYSA-N 525.543 3.412 5 40 KGBB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(=O)(=O)c3ccccc3)cc2)n1 216412524 WXTXZGUERIOGPQ-UHFFFAOYSA-N 582.620 3.328 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])ccc4N4CCOCC4)c(=O)n32)cc1 409042045 BBNVONUSQOAVLQ-CSJROMOCSA-N 592.674 3.330 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C 409135806 QSHBUOITJIAUPV-IBGZPJMESA-N 513.536 3.489 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 101137197 PJEDHGXINPZENA-OLFWJLLRSA-N 533.541 3.129 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 164652670 VKGQNKIZCPOKIL-XSZPGNIMSA-N 643.516 3.314 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225509422 XNWKFSJVQKWMJD-SIKLNZKXSA-N 548.662 3.400 5 40 KGBB CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 408605862 NGCFUCNJGCHWRP-PKNBQFBNSA-N 521.530 3.093 5 40 KGBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 408638904 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 408784955 XDSJBJPYMLFOAJ-OLROSQPISA-N 556.578 3.042 5 40 KGBB O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 103024410 PMHUSQCCAAKWHS-SVEHJYQDSA-N 525.565 3.107 5 40 KGBB O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112230376 CJXJFOVCGRTKDE-UHFFFAOYSA-N 521.534 3.431 5 40 KGBB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)cc1Cl 408526495 BQBZEUXPHXSPAP-WSVATBPTSA-N 515.935 3.422 5 40 KGBB O=C(Oc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408673957 YAZFSZXHPAXNRJ-AWEZNQCLSA-N 516.422 3.262 5 40 KGBB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 12644444 WBSKRTGEGIAONS-HNNXBMFYSA-N 526.999 3.495 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 34719201 WNYNYQIBABOJEV-GKAYAJSDSA-N 511.332 3.097 5 40 KGBB C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(S[C@H]3C[C@@H](C(=O)N(C)C)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)C3)[C@H](C)[C@H]12 94313167 PJGGEFUAFDAJJT-ALUDVLAQSA-N 697.723 3.216 5 40 KGBB in-vitro CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225117656 MBWVTTDERFYIKJ-JOCHJYFZSA-N 504.609 3.003 5 40 KGBB COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408914250 OYPYJVPMPHKRME-UHFFFAOYSA-N 501.517 3.455 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N/C(=O)c1ccc(OC)cc1 102920555 CFAWYERXQMFNEP-QCWLDUFUSA-N 518.570 3.391 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 101124242 LLESZYSLNVYAIH-OLFWJLLRSA-N 533.541 3.290 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223426535 FHESGEDQAARLQB-OAQYLSRUSA-N 522.599 3.222 5 40 KGBB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224531491 QSMBEEBVCJRRKW-JOCHJYFZSA-N 518.636 3.450 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 260987248 PGOROAYYVHTLIR-GOSISDBHSA-N 504.609 3.001 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225609377 VNNKJKCGOVSVPX-XMMPIXPASA-N 589.070 3.409 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260995744 QTUXAEJGHMMCFR-UWJYYQICSA-N 552.625 3.231 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261034497 XTLPDVJKHZVRND-OALUTQOASA-N 534.635 3.010 5 40 KGBB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 408761596 GUTSPUTYHFIUNI-CIAFOILYSA-N 509.521 3.141 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(F)F)cc1 36611983 ILWBFTSXGCMPLC-VOMPUTFMSA-N 515.494 3.308 5 40 KGBB Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nn12 112234639 CRGSFJRHVNKCCB-UHFFFAOYSA-N 524.588 3.033 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223859210 VVBQPVXSSLJMKF-CQSZACIVSA-N 561.444 3.230 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260965780 LTAUCHAKPIBPTM-XXBNENTESA-N 548.662 3.400 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4cccc(Cl)c4)C3=O)cc21 408530210 JQEYHSFODWGEAA-IDUWFGFVSA-N 501.908 3.114 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408934399 CMABBLCUWLVFJG-ABBNRAPFSA-N 592.674 3.330 5 40 KGBB O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14274397 XPMGFSQVXDYOBJ-UHFFFAOYSA-N 505.984 3.048 5 40 KGBB CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 150340933 ZDFAXGKOHVNQOY-AWCRTANDSA-N 645.713 3.384 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(Oc4ccc([N+](=O)[O-])cn4)c([N+](=O)[O-])c3)C2=O)o1 409402595 XEKKNRCIFXJZJU-NVNXTCNLSA-N 509.387 3.163 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225109963 PIHBQLOQWOOVHW-RBUKOAKNSA-N 504.609 3.001 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225188862 OVXCBDHJNFSJQK-SFHVURJKSA-N 522.599 3.142 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225249543 IOEFBQNBCQGGDK-KRWDZBQOSA-N 599.504 3.466 5 40 KGBB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 408638926 DPEPQFLXPHDMKL-AWEZNQCLSA-N 518.438 3.436 5 40 KGBB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2CC)c1 409139558 BJGANORVMLHNHS-UHFFFAOYSA-N 512.548 3.044 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223479113 OHLRCOSOOLJPJK-RUZDIDTESA-N 586.642 3.285 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 409376307 WYKVFTHSDDQJQI-NHCUHLMSSA-N 508.439 3.078 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225211790 UTQMZYMKZFLZBD-HXUWFJFHSA-N 555.053 3.356 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 409096118 FKSIQTCVFJJGQE-IMEWXKHHSA-N 527.002 3.371 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 16001568 QAQJDDJXOCYEIO-LJZUKVSMSA-N 510.934 3.305 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)/C=C/c1ccccc1 101116926 ODNZAVDFLIKYRP-CZBDJOLNSA-N 512.566 3.454 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)S(C)(=O)=O 108304806 PXMYJTFDQCNCMN-UHFFFAOYSA-N 569.017 3.462 5 40 KGBB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 408640140 HKROUODGSTUFQO-WUCJJMBXSA-N 515.522 3.285 5 40 KGBB COc1cc(CCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC 3374726 YVCPJQJNDDUGOU-UHFFFAOYSA-N 507.546 3.481 5 40 KGBB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c2=O)=N1 103827803 KDKFMZSTCALONR-JUTHHCEFSA-N 598.590 3.118 5 40 KGBB O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(I)c2O)C1=O)N1CCN(c2ccccc2)CC1 409012571 KKZAYDSJSUAKLY-WOJGMQOQSA-N 594.387 3.290 5 40 KGBB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)NC(=O)NCc1ccco1 3356158 LXDSORLSJDJKFH-UHFFFAOYSA-N 542.460 3.324 5 40 KGBB COc1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1-c1ccc(CO)o1 20153327 FWCMIBQQQIJJOG-UHFFFAOYSA-N 512.544 3.319 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223424793 IQJJYAJYAPHKDM-VWLOTQADSA-N 554.625 3.352 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@H]1c1ccc(C)cc1 408826054 BKUBXWHRVHTPBM-NWKGEQBZSA-N 523.567 3.032 5 40 KGBB COc1ccc(N(CC(=O)Nc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 409027322 AEBLOXRKIBQIAR-UHFFFAOYSA-N 516.488 3.354 5 40 KGBB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)[C@@H]21 604405277 YJNHSGDZOPNADW-RMYSCLOFSA-N 613.627 3.315 5 40 KGBB biogenic O=C(C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519479 ZJDNSIISHPUEIU-UHFFFAOYSA-N 517.586 3.484 5 40 KGBB COc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1[N+](=O)[O-] 12587148 ABGMFHSXAIZYOR-UHFFFAOYSA-N 505.549 3.272 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(C)cc1 59427899 ITGCUIOQHGWHDA-VVOOWDFBSA-N 523.567 3.032 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 100843598 WUNSSEYWRRNUQX-OJJQZRKESA-N 520.505 3.378 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 102896194 WQMCHSNDTJUYGO-CVRJGYJLSA-N 537.532 3.252 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 59418554 VIORCKWKEWEGFE-FMTUWFKASA-N 519.535 3.461 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 102548915 BNOITTPCCANMHL-MXNGAVTRSA-N 578.622 3.328 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223246524 LVVJZWJLDQQTFF-JOCHJYFZSA-N 518.636 3.391 5 40 KGBB NC(=O)C[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408654176 JYDUQTDTEHDYBW-XVJHOOSSSA-N 622.417 3.158 5 40 KGBB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6134033 BSQSJSQLSZIVQH-XMMPIXPASA-N 532.605 3.488 5 40 KGBB CCCCC[C@@H]1CCC(=O)N1CCNC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O 102987918 MRDQWRRIFZAWOH-AUSIDOKSSA-N 536.585 3.195 5 40 KGBB Cc1cc(I)ccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 409134153 NKGFAKMPEGDPPM-UHFFFAOYSA-N 566.381 3.297 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2OC)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1 409383213 SNVCEGURYXETHI-XZOQPEGZSA-N 568.491 3.095 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 105497879 GJKIPVMFYLQYPD-BYHQVZLYSA-N 604.435 3.192 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224136948 YAWJEEPVRQIFMW-QFIPXVFZSA-N 546.646 3.236 5 40 KGBB O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 247342314 SQRGCEZSXCVBFE-NAVOZUGXSA-N 506.478 3.070 5 40 KGBB COc1cccc(C(=O)CN(C(=O)c2cccc([N+](=O)[O-])c2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 408688690 WROOERYFNZEBFM-UHFFFAOYSA-N 504.411 3.048 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409036705 LPPPQBAICXAHHZ-VCDQAHEJSA-N 616.048 3.310 5 40 KGBB C[C@@]12N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3[C@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 103157046 KOYHPKWQYPBZJT-KJOATIMFSA-N 512.547 3.233 5 40 KGBB O=C(N[C@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 104200955 FVTOEQCNZVBCID-BBEGDGIKSA-N 544.848 3.176 5 40 KGBB O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 104200960 FVTOEQCNZVBCID-TVZGQMOCSA-N 544.848 3.176 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260813163 UYPQJVXVPRPPBP-HXUWFJFHSA-N 530.647 3.454 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(I)cc4)C3=O)cc21 408532037 NCSYSLPCDXNKTC-IUXPMGMMSA-N 593.359 3.065 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 408735080 NQXFTGVNFYUKAN-VVOOWDFBSA-N 598.590 3.118 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCC2)c1 25389101 RROWGZVUQGVOBC-UHFFFAOYSA-N 511.940 3.273 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 408735079 NQXFTGVNFYUKAN-JUTHHCEFSA-N 598.590 3.118 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@@H]3C2=O)cc1 101503002 ILDAYPHPBURGQG-NHICWYPXSA-N 564.558 3.202 5 40 KGBB Cc1ccccc1OC[C@@H](O)CN(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 195529440 OTNRKAVNOJELSV-ISJGIBHGSA-N 511.531 3.320 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260779124 KAGNLHHEZSDVAA-LJQANCHMSA-N 516.620 3.145 5 40 KGBB Cc1cc(=O)oc2cc(OCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)ccc12 12529507 ALVLKVTUIIDPQA-UHFFFAOYSA-N 501.498 3.316 5 40 KGBB O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1Cl 12541509 NYTTYWRUNYPNAM-UHFFFAOYSA-N 509.846 3.117 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 101121560 CMMQRZDNLDSXAH-NFFVHWSESA-N 503.515 3.440 5 40 KGBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)Nc1ccc(Oc2ccccc2)cc1 408651731 DRJSVBYJKTZIIU-GOSISDBHSA-N 518.482 3.062 5 40 KGBB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O 18189322 ZRJWELUCTUFVLP-VSKRKVRLSA-N 506.427 3.268 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225632163 KOKWYRMRJGAJRY-DEOSSOPVSA-N 589.070 3.409 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1C 409135813 QSHBUOITJIAUPV-LJQANCHMSA-N 513.536 3.489 5 40 KGBB COc1ccc(OC)c(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 409177859 JUBZTXZOGIQETC-UHFFFAOYSA-N 561.569 3.472 5 40 KGBB COC(=O)C[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ncccn1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419593 GSZQVOLYESAZQG-IBGZPJMESA-N 536.570 3.373 5 40 KGBB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)CC1 33879942 ZSINDVMGLQYZCJ-UHFFFAOYSA-N 505.984 3.442 5 40 KGBB CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 103060275 OFJXDDVYQHDULY-QHCPKHFHSA-N 543.642 3.246 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 109679560 DYGLOCXSBJRYHL-IZBTWGKQSA-N 553.593 3.208 5 40 KGBB O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCN(C(=O)c2ccco2)CC1 101501476 LYYWEGWRAZUUNM-UHFFFAOYSA-N 534.580 3.493 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 225775489 QHKXBXPGNQVDFL-UHFFFAOYSA-N 503.628 3.388 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)CC1=O 408673690 XOXRECRTXYOHOK-HDIOYNLWSA-N 521.526 3.488 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 95100707 PCQAJIXJKDNXLV-DNKITZKYSA-N 667.425 3.461 5 40 KGBB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nn12 10010292 YDLUWZHVPPEBFC-UHFFFAOYSA-N 509.548 3.421 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(SC)cc1 34138471 HRMCJRHHJWUSRI-JCAJYURWSA-N 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CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 225425098 KMRAGOPZXGYFIT-LJQANCHMSA-N 572.615 3.410 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 409111829 CNJGSZYAEVHGSZ-MRCZTLKWSA-N 571.999 3.279 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 409337802 WGFXATUNQOYVHQ-IYMWYRQMSA-N 665.462 3.424 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223499571 BFJUJIJEKPCLQT-IBGZPJMESA-N 534.635 3.011 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223913490 RISFNRPOAQDCDJ-MRXNPFEDSA-N 585.477 3.075 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260904938 FGHURTISUVWJKG-PMACEKPBSA-N 518.636 3.310 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261084517 RXMGWWKALQHHLP-IRXDYDNUSA-N 555.053 3.355 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408651448 CJPYGMBSKKBKEB-BMYILPHFSA-N 519.510 3.264 5 40 KGBB COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1OC 33687511 RYLZRTBZPSQISB-UHFFFAOYSA-N 513.620 3.439 5 40 KGBB COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224369165 REPDTDOEYOGEFO-UHFFFAOYSA-N 646.744 3.477 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225535729 CYAYJVVCTDHDJH-VWLOTQADSA-N 538.626 3.055 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223205718 MHDRMRFETLDFPV-AREMUKBSSA-N 582.679 3.454 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223761980 HKIYIDGFRAUGHL-MHZLTWQESA-N 582.679 3.454 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 106599193 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3.154 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 409383216 SOGADXPRSMLLIA-PKTZIBPZSA-N 552.492 3.395 5 40 KGBB COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)N2CCOCC2)cc1 38139525 OAQIOESKHIUIDC-VWLOTQADSA-N 540.598 3.208 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222844774 XPFLLDWIMPTGID-INIZCTEOSA-N 555.053 3.355 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409076481 AEAIBQZTBWIKKF-MRCZTLKWSA-N 558.410 3.478 5 40 KGBB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 12582051 ZTJXTTDBZHBYHJ-HSZRJFAPSA-N 509.540 3.455 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(NC(=O)C2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 150451748 DDNXOTZNERXQNY-UHFFFAOYSA-N 688.741 3.488 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 225417061 WBNNGPZURGJPPI-GOSISDBHSA-N 528.562 3.093 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225475434 OUJSCQAYRKZVAM-WIYYLYMNSA-N 534.635 3.092 5 40 KGBB CCOCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21 101109515 UIYPFVBMHRTERE-UHFFFAOYSA-N 531.432 3.459 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225653237 NJZCVHHZPOPGKN-VGOFRKELSA-N 522.599 3.222 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(C)cc1 408832055 QZEUDGIZKSWPPL-CYEGBWLXSA-N 513.959 3.374 5 40 KGBB C[C@@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 5327875 BEUSXTJFSNEHDV-MJQACMKBSA-N 541.391 3.067 5 40 KGBB COc1ccc(C)cc1N(S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 9905994 COIJKQAGOLBNRV-UHFFFAOYSA-N 507.502 3.404 5 40 KGBB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc([N+](=O)[O-])cc1Br 103007160 KITAUSPYNCLXPN-UHFFFAOYSA-N 533.404 3.456 5 40 KGBB C[C@H]1CCCN(c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2[N+](=O)[O-])C1 108861300 ZSDVUJOMANPQTH-RBUKOAKNSA-N 560.629 3.036 5 40 KGBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 103098344 OCJUYUPOWXRAQK-HSZRJFAPSA-N 539.566 3.464 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)c([N+](=O)[O-])c3)C2=O)o1 409397999 ATPJYIFXHCKGEO-ZDLGFXPLSA-N 538.444 3.224 5 40 KGBB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c12 19973062 FMFDVVNATOCGIV-QHCPKHFHSA-N 502.579 3.398 5 40 KGBB Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 23080110 GKEKJSRJUZQPFD-UHFFFAOYSA-N 519.558 3.378 5 40 KGBB COc1ccc(S(=O)(=O)NCCNC(=O)c2ccccc2C(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1 102820294 UFCTWHPVRSVGTD-UHFFFAOYSA-N 529.596 3.265 5 40 KGBB O=C(N[C@@H](NC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 104150237 JZJULXMEXPMZDE-TVZGQMOCSA-N 544.848 3.176 5 40 KGBB CC(C)C[C@H](C(=O)O)N1C(=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 245238047 DGMZWXRLDGCVLP-AQCKIFKESA-N 543.623 3.317 5 40 KGBB COc1ccc(N2C(=O)C[C@H](Sc3nc4scc(-c5ccccc5)c4c(=O)n3N)C2=O)c([N+](=O)[O-])c1 102921431 RASGCYQVRRCCSF-KRWDZBQOSA-N 523.552 3.180 5 40 KGBB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223846401 CSJRYLQBCHRLFT-KRWDZBQOSA-N 537.038 3.490 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223973388 YHXIUWFGRMLZTR-FQEVSTJZSA-N 554.625 3.352 5 40 KGBB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 408622893 WSHWGPPNUIJYMO-UHFFFAOYSA-N 529.527 3.233 5 40 KGBB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c12 61943432 LFZXXAGRGMFCKS-UHFFFAOYSA-N 509.563 3.341 5 40 KGBB CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@@H]2CCCCO2)=C(C)N1 113288188 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C[N+]1(C)[C@H]2C[C@@H](OC(=O)[C@H]3CC[C@](C(=O)OC4C[C@H]5[C@H]6O[C@@H]6[C@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@H]1O[C@@H]21 103885504 HEDWARVMLLWCKH-XBQOMBLYSA-N 600.756 3.451 5 40 KGBB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)nn12 112231685 PWXVUAZAGYQILD-UHFFFAOYSA-N 538.615 3.287 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222394953 LTHCGRSZEXMNSW-QFIPXVFZSA-N 518.636 3.310 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222452168 XFOXOJJLPOTOGB-HXUWFJFHSA-N 524.599 3.262 5 40 KGBB COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1 260827832 ZCSBMVBZJWYICI-LJQANCHMSA-N 546.646 3.236 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408935440 DVMFVTXFOWRTDN-CJIFTPGHSA-N 594.827 3.447 5 40 KGBB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] 12651073 NJGKYSMYUHSGBC-UHFFFAOYSA-N 509.496 3.157 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225539441 CMUNRMIFBPUUHJ-AREMUKBSSA-N 552.653 3.364 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408671879 UIUHSLFOMPIVJH-LTSYSURUSA-N 501.495 3.173 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408845768 LKYUAIQYDQDFGN-VZIOXZNFSA-N 523.567 3.199 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409097942 MWQFQLUKISCJQV-XPCGLTFESA-N 536.610 3.029 5 40 KGBB N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 2336185 CUVAUOYULHRHRB-UHFFFAOYSA-N 511.357 3.365 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 408671811 UWYXIXDKWFFIKZ-ZDUSSCGKSA-N 506.309 3.209 5 40 KGBB Cc1ccc(C(=O)COC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1[N+](=O)[O-] 409178171 GXDGLQBXUKTDDZ-QGZVFWFLSA-N 557.364 3.035 5 40 KGBB COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O 2671812 QAQJSEUHTOVRES-UTWPHBJQSA-N 565.604 3.277 5 40 KGBB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccc([N+](=O)[O-])c5)[C@H]34)[C@@H]2C1=O 100864372 DGMZWXRLDGCVLP-SQRJSLLPSA-N 543.623 3.317 5 40 KGBB COc1ccc(N2C(=O)C[C@@H](Sc3nc4scc(-c5ccccc5)c4c(=O)n3N)C2=O)c([N+](=O)[O-])c1 102921435 RASGCYQVRRCCSF-QGZVFWFLSA-N 523.552 3.180 5 40 KGBB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 106770151 FDYMDHWFWHXQIC-MTJSOVHGSA-N 540.554 3.280 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCOC)/c1=N\C(=O)c1ccccc1Br 101135752 CWOAIBZPEBUPOB-SLMZUGIISA-N 539.386 3.284 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408658635 JWEZVDBKOXAWEN-BMYILPHFSA-N 519.510 3.264 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 103890801 QAQJDDJXOCYEIO-SJFBNKFASA-N 510.934 3.305 5 40 KGBB O=C(NC(=S)Nc1ccc(I)cc1F)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105314562 QWPMHSHBYRTSAZ-UHFFFAOYSA-N 530.319 3.302 5 40 KGBB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408671881 UIUHSLFOMPIVJH-VRAFFPSXSA-N 501.495 3.173 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223805016 UYPQJVXVPRPPBP-FQEVSTJZSA-N 530.647 3.454 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3ccc4c(c3)OCO4)C2=O)o1 409400682 QCCYDUWDLHDUBV-YVLHZVERSA-N 521.438 3.375 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223758470 MMKYVTXPVYRDMH-AREMUKBSSA-N 598.678 3.154 5 40 KGBB CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 72332921 XXRPMXPYXTZFAD-DKLFHUDLSA-N 576.938 3.062 5 40 KGBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409084920 NJOSPOJEHISVCV-KYSILRCISA-N 619.406 3.091 5 40 KGBB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6135356 YAHYLIWQQZWKPM-ZEQKJWHPSA-N 544.616 3.076 5 40 KGBB Cn1c(=O)c2c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758231 WUPWHUOMIAYZCP-UHFFFAOYSA-N 546.487 3.352 5 40 KGBB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)CC2=O)c1 11356076 LBIPZIYUXKDNCB-HNNXBMFYSA-N 500.558 3.493 5 40 KGBB O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 14128692 WBJWKIICOWTKHN-LZCJLJQNSA-N 504.458 3.173 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)CC1=O 408652637 DQRYPVPAOPEADW-HDIOYNLWSA-N 521.526 3.488 5 40 KGBB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6178099 QQINVBLWFVZCLF-ZEQKJWHPSA-N 544.616 3.130 5 40 KGBB COc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13672408 CJXNIMVLKSWRHU-UHFFFAOYSA-N 518.636 3.489 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225147748 HYMJQSHPDHZVOU-JOCHJYFZSA-N 504.609 3.003 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031526 GZWNVHJKWRKVSC-GOWBIRFASA-N 690.525 3.428 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409039689 XFOYNBIYWJUECG-FLWFWKMMSA-N 581.603 3.231 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 24522227 MYCQHIMGPQGHCI-KRWDZBQOSA-N 515.327 3.044 5 40 KGBB O=C(O[C@@H]1CO[C@]2(CCCCO2)[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 68563988 SUYQNDWZTRSYMW-MIZPHKNDSA-N 576.427 3.388 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3c3ccnc2c31 70708446 FJTODIGQFYJPPI-INIZCTEOSA-N 586.626 3.340 5 40 KGBB biogenic COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260974314 AGFOAMYOXUXIGO-MRXNPFEDSA-N 599.504 3.464 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(OC)c4O)c(=O)n32)cc1 409037148 NCAPPJBICDCURD-VVOOWDFBSA-N 553.593 3.208 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224584470 IMCOAJQXYLLSMB-XMMPIXPASA-N 546.646 3.236 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260987276 PHGOOJUESLWWLN-OALUTQOASA-N 534.635 3.010 5 40 KGBB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 60016178 ZMZYXLWJVOBWQD-UHFFFAOYSA-N 562.626 3.124 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccc(OC)c(OC)c3)c2=N)cc1 100754864 HRXMRIOEAWZWBU-UHFFFAOYSA-N 553.619 3.370 5 40 KGBB biogenic CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223019482 JWZNAWMGJPSBLI-LJQANCHMSA-N 504.609 3.003 5 40 KGBB CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4ccc(OC)cc4)C(=O)N=C3O)[C@@H]2C1 16956838 HCHDLSARMLLYRF-MLUNNPJHSA-N 522.514 3.417 5 40 KGBB COc1cccc(OC)c1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 33876797 TZKFFVDASCHKRG-UHFFFAOYSA-N 513.620 3.439 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 225196168 ZXNJJYCJIPUTLX-FQEVSTJZSA-N 554.625 3.270 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1cccc(OC)c1 2797283 AWRIOHUIKAVLQQ-ZDQFFALBSA-N 548.621 3.315 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225178444 BCROWCSIEIRLFX-QFIPXVFZSA-N 504.609 3.003 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 248130859 WUNSSEYWRRNUQX-WSOYEBOPSA-N 520.505 3.378 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409092447 YIERIVDOMGZESL-CBYYHRJHSA-N 550.637 3.337 5 40 KGBB CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21 12071883 JKTCQPDRPUUFMB-UHFFFAOYSA-N 510.938 3.177 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1c(F)cccc1Cl 101176815 CWINADLAADJXHP-IADYIPOJSA-N 512.925 3.396 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C 100820869 LTDUHQDJVYFLAL-NFFVHWSESA-N 503.515 3.440 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408673911 XZWYSYLYTWIKMH-CDHQVMDDSA-N 507.499 3.242 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 6601905 IKMWZLMJERWZBA-MFUBYVTQSA-N 583.619 3.218 5 40 KGBB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)ccc1Cl 12540667 GZSSFEZYNJXAKX-UHFFFAOYSA-N 513.956 3.391 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223261265 CHQQKTBTOBAAQP-LJQANCHMSA-N 531.418 3.221 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222472491 LTAUCHAKPIBPTM-AUSIDOKSSA-N 548.662 3.400 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Cl)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408941365 VQJVLMUENOQFTH-PBDXZUMESA-N 543.985 3.377 5 40 KGBB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224632780 ZDISLENGYNEOQU-NRFANRHFSA-N 504.609 3.060 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225147791 HYMJQSHPDHZVOU-QFIPXVFZSA-N 504.609 3.003 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260974590 NBRPHXZNFXHKRQ-JPYJTQIMSA-N 534.635 3.092 5 40 KGBB C[C@H](C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408683839 NPUXLAPBEPRMJM-ZYEGKOGWSA-N 525.517 3.357 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222464660 NBRPHXZNFXHKRQ-FDDCHVKYSA-N 534.635 3.092 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222945496 YRNZZCLJTWUQPW-IBGZPJMESA-N 542.589 3.483 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(Br)cc([N+](=O)[O-])c4O)c(=O)n32)cc1OCC 408946807 PYKDHMNYLYVMHI-QWTUVSAPSA-N 604.435 3.192 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224614768 QEHWEWIXPKYXLU-QFIPXVFZSA-N 548.662 3.257 5 40 KGBB COc1ccc(N(CC(=O)NCc2ccc(CN3CCOCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224550942 SMGSMDPACFJNPC-UHFFFAOYSA-N 568.652 3.256 5 40 KGBB O=C(O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O 408596457 ZLDYMXSLMMMJGF-VIZOYTHASA-N 649.135 3.360 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408662312 XTHLQZVFXQSPMF-INIZCTEOSA-N 508.439 3.195 5 40 KGBB COc1c(I)cc(I)cc1/C=C\c1nc(O)nc(O)c1[N+](=O)[O-] 409336496 SYIOXNUJZCJDBT-IHWYPQMZSA-N 541.039 3.184 5 40 KGBB CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccnc1Cl 16043811 RKVZAAJMJWGODA-OAHLLOKOSA-N 501.348 3.330 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c(=O)n4cccc(C)c4nc32)cc1 101250492 CBISZBOFSKEOSM-UHFFFAOYSA-N 537.576 3.347 5 40 KGBB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 104084790 QLNJTFWOWFRENG-UHFFFAOYSA-N 573.606 3.433 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224898805 BJHCLUZPBLZVGR-QHCPKHFHSA-N 548.662 3.257 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408673009 WDRAONKRISEZKN-FHQRFLIISA-N 503.511 3.397 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408933678 JYHRACGTISDFDG-PKZJLGKPSA-N 651.435 3.034 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101572110 NUBVRMKFFZDWDT-ZASNTINBSA-N 551.559 3.293 5 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CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc([N+](=O)[O-])o3)c2=O)=N1 3771230 GCMDVGKRNFIJRK-DUBROFONSA-N 527.555 3.097 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260863440 BZKGHRSOIWVQNT-QGZVFWFLSA-N 555.053 3.212 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408653169 FEEXRSPVEYKPOS-GEQRKYNNSA-N 515.522 3.482 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409077797 GFSKPFRHNKWXBP-JGZDWKDESA-N 588.436 3.486 5 40 KGBB Cc1ccccc1OC[C@H](O)CN(C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1 40156588 OTNRKAVNOJELSV-DSITVLBTSA-N 511.531 3.320 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223305243 MNRMCFRFRDMURT-LJQANCHMSA-N 531.418 3.221 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)CC1=O 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5 40 KGBB in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)cc1OC 105496901 BHOODZVWHSFZML-YOGOOIESSA-N 604.435 3.192 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222714099 WOJGGWNMSIVWKP-CQSZACIVSA-N 531.418 3.139 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(C)cc1 408824005 OZKBNWGIHPWEDH-JYWRCUDFSA-N 558.410 3.483 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccc(F)cc4)c([N+](=O)[O-])c3)C2=O)o1 409398234 CCEUFOVVEXKPMN-NVMNQCDNSA-N 568.470 3.233 5 40 KGBB COc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1-c1ccc(CO)o1 20153332 OYDKMGMALVETSS-UHFFFAOYSA-N 512.544 3.319 5 40 KGBB O=[N+]([O-])c1ccc(N2N=C(P(=O)(N3CCOCC3)N3CCOCC3)N(c3ccc([N+](=O)[O-])cc3)N=C2P(=O)(N2CCOCC2)N2CCOCC2)cc1 97983104 QEXPNMJTGRQZJD-UHFFFAOYSA-N 762.658 3.087 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408765773 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CQAZUDMITZIRBU-UHFFFAOYSA-N 516.557 3.298 5 40 KGBB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1 17376984 MWFFXGVMTFYORY-VJTSUQJLSA-N 523.509 3.266 5 40 KGBB COc1ccc(CNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 20452018 VNBCEURMURKFFF-UHFFFAOYSA-N 515.544 3.132 5 40 KGBB Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100562571 ONZKNFVPCYHGTK-UHFFFAOYSA-N 520.378 3.404 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408651451 CJPYGMBSKKBKEB-VLHJDKHSSA-N 519.510 3.264 5 40 KGBB Cc1ccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c([N+](=O)[O-])c1 103090805 FEBYSRLOULNSHQ-UHFFFAOYSA-N 527.511 3.271 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223027306 XKGKCFTWAOPFAZ-HXUWFJFHSA-N 518.636 3.311 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224573460 REOZQYGWOJGJOO-HSZRJFAPSA-N 518.636 3.249 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225231097 SAKOFDPWJMYZAS-ZWKOTPCHSA-N 522.599 3.140 5 40 KGBB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21 409019833 XSLRIDCNJBPOSF-OWXSRONMSA-N 597.646 3.139 5 40 KGBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@H]43)C2=O)cc1OC 8974523 HLWLHPKYKMOXKD-HNVUPHGUSA-N 522.558 3.081 5 40 KGBB COc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])cc2OC)cc1 103084631 WIWKAVJUOATYHQ-UHFFFAOYSA-N 539.497 3.434 5 40 KGBB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408654625 GFWJRWTVRBSXQB-VRAFFPSXSA-N 503.511 3.397 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260922036 GSVBMJVYZDLWOA-MOPGFXCFSA-N 504.609 3.001 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260995742 QTUXAEJGHMMCFR-UTKZUKDTSA-N 552.625 3.231 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409050656 YFWPOUWQGGKDJG-GSOQPGDSSA-N 598.590 3.116 5 40 KGBB COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 22278941 OAGWUUZSANNSBY-UHFFFAOYSA-N 501.517 3.455 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@H]1c1ccccc1OC 409086782 HAAMSEGQYMCXSA-YMSBRDKKSA-N 566.636 3.038 5 40 KGBB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)C(C)C)c1 103135661 MGDFUAGKXVAUBX-FQEVSTJZSA-N 538.351 3.311 5 40 KGBB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222893639 USXCDBKBPKUOKA-NRFANRHFSA-N 568.652 3.313 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408684090 JKZFCBLBOATIEF-REIWIRAVSA-N 505.483 3.101 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 408824529 IBRMGXZXQNKVTH-OBXYEHHASA-N 558.410 3.483 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)o1 409406744 CITDBIMWAYRENE-WQRHYEAKSA-N 521.438 3.295 5 40 KGBB NC(=O)C[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657703 NKMFWUPNXDPLAP-AAWHCLRQSA-N 594.407 3.475 5 40 KGBB COc1ccc(N2C(=O)/C(=C\NNS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3C2=O)cc1OC 6297548 AIEAXDNCGBWMST-AQTBWJFISA-N 558.956 3.276 5 40 KGBB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 102449444 WRXUBMCDPVMCFP-DOTOQJQBSA-N 528.974 3.470 5 40 KGBB O=C(NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O)c1ccc(Sc2nnc[nH]2)c([N+](=O)[O-])c1 103019319 LWJCGMFOWQZHCU-LSCVHKIXSA-N 540.539 3.059 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409143809 IDRIWRNRKVMHPQ-KYSILRCISA-N 603.407 3.391 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223023739 QSFCSBPFKHTRRJ-LJQANCHMSA-N 534.635 3.011 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225367027 SLNJFNPBMVGONI-RBUKOAKNSA-N 534.635 3.010 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408822286 LLDQYRMKRYVWKA-JGZDWKDESA-N 568.564 3.108 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224624504 ZMECMTQEXUGKFB-HSZRJFAPSA-N 560.673 3.278 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224633852 NELQWYIGCANPBX-UHFFFAOYSA-N 504.609 3.062 5 40 KGBB CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 3378393 LCOXZEYKCTZMLK-SFHVURJKSA-N 548.799 3.496 5 40 KGBB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 60016175 QMAYGXNOBOIGGU-UHFFFAOYSA-N 574.637 3.222 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 225425139 KMRAGOPZXGYFIT-IBGZPJMESA-N 572.615 3.410 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408673122 WLNLLGVSJXMTKG-KRAZRLGTSA-N 533.537 3.406 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1 409157170 HXJYPWJPISHXHG-QFIPXVFZSA-N 523.619 3.281 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1 409402969 XXGFIPRITLVQHD-DHDCSXOGSA-N 509.387 3.163 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222888247 IKMRGCPFBWQUTG-KRWDZBQOSA-N 522.599 3.140 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223811103 FBGILXKLLHFECN-IBGZPJMESA-N 546.646 3.154 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408765827 BMYBGDIWRQQXAD-JZRHZWBPSA-N 634.461 3.200 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 408981847 CHLXRQPAFVYYIM-QCHPHUCNSA-N 523.567 3.114 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccc(OC)c1 408996663 MCVVEVUWQSHGAI-GLSAMTQTSA-N 602.581 3.466 5 40 KGBB Cn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 409126757 FYQKESYAYZICPT-UHFFFAOYSA-N 554.570 3.416 5 40 KGBB CC(C)c1nn2c(=O)cc(N3CCN(c4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc2s1 5945207 XBMVANXRKFQBQL-UHFFFAOYSA-N 513.458 3.436 5 40 KGBB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)cc2)CC1 14276771 GXFZRAYHHDTYIW-UHFFFAOYSA-N 510.620 3.380 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223158596 DIRQXHKJSMDAIY-SANMLTNESA-N 582.679 3.454 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409093552 AGZOQFOUBQWSQP-VVNKCDPRSA-N 596.662 3.046 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224650699 WRQHHSQEYRRWTL-QFIPXVFZSA-N 548.662 3.257 5 40 KGBB CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCCCc1ccccc1 8690570 VIRZPUOEMDCREK-FQEVSTJZSA-N 507.996 3.392 5 40 KGBB O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nc2scc(-c3ccccc3)c12 25515777 PGSTUUYBIRRYSQ-UHFFFAOYSA-N 511.585 3.066 5 40 KGBB CCOCCCn1/c(=N\C(=O)/C=C/C=C/SC)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 205447605 NFIDEKLGVZPWOT-UAGSCDIZSA-N 510.616 3.421 5 40 KGBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224362141 HYQCOCKXNZRWKD-UHFFFAOYSA-N 602.691 3.160 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OC)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409146477 TWLTXOJAQJNOOC-IMEWXKHHSA-N 523.567 3.032 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(C(=O)O)c4)c([N+](=O)[O-])c3)C2=O)o1 409400341 OTAIBCRBMGWLOR-ZDLGFXPLSA-N 521.438 3.345 5 40 KGBB COc1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1-c1ccc(CO)o1 20153155 QCAXFFVOWRZCNP-UHFFFAOYSA-N 512.544 3.319 5 40 KGBB COc1ccc(NC(=O)COC(=O)C[C@H]2c3ccccc3CCN2S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 103098367 FGGGUFAHANXEDX-QHCPKHFHSA-N 539.566 3.464 5 40 KGBB Cc1cccc2sc(NC(=O)C3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)nc12 103018947 BGGDZNOINNILSU-UHFFFAOYSA-N 545.643 3.389 5 40 KGBB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 105264530 MTBZKKRHBDRYCD-XMMPIXPASA-N 554.353 3.371 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223954502 VDZITICUEKMHJI-MRXNPFEDSA-N 555.451 3.067 5 40 KGBB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)ccc21 225118807 YBUMMVCCYQAYCT-UHFFFAOYSA-N 508.578 3.185 5 40 KGBB C=C/C=C\C(=C(\C)CC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1C[C@H]1CCCO1)[N+](=O)[O-] 102811232 CTJVMOBZYZQZEB-IYKKIQLMSA-N 561.595 3.424 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408658640 JWEZVDBKOXAWEN-JCRNEGGVSA-N 519.510 3.264 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408854085 XGALQFZJCGGXIN-QCHPHUCNSA-N 553.593 3.208 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2801679 JUNVYIOIKCTDPI-QKSFETHESA-N 548.621 3.315 5 40 KGBB COc1ccc(N(CC(=O)N2CCN(c3ccccc3OC)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 106185561 ZLGIQQMMEQMKMM-UHFFFAOYSA-N 554.625 3.465 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 8400242 GBZPIDIZPHTMQT-JWWRODRKSA-N 604.435 3.192 5 40 KGBB CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n(-c2ccccc2)n1 12683267 SPWSSPFJDLUKRL-UHFFFAOYSA-N 500.533 3.277 5 40 KGBB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 15972799 LGASVEHONPBZMB-QUIZSENMSA-N 507.506 3.244 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223902539 ADFOKHPKQPFRNF-AWEZNQCLSA-N 561.444 3.230 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225183365 OVJXHTZOLUGDJO-QFIPXVFZSA-N 518.636 3.311 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 247331360 OXVBHYUEBUHCBA-MYCYEZBNSA-N 538.516 3.395 5 40 KGBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c2=O)=N1 409031311 ALIILVXLWJAYCZ-RPXHZFJKSA-N 544.383 3.175 5 40 KGBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 15980059 CWRDHQFWINQUDV-HZPDHXFCSA-N 505.549 3.066 5 40 KGBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CCN(Cc2ccccc2)CC1 100393932 FMPBWXPFMBQSRS-UHFFFAOYSA-N 566.640 3.336 5 40 KGBB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102725736 KYEKUJPSDLTDEW-MQSCRBSSSA-N 519.466 3.361 5 40 KGBB Cc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl 107598280 QKOOEVLTOJTCSG-UHFFFAOYSA-N 504.012 3.230 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260942306 ITJXUNASHDRJAB-AVRDEDQJSA-N 504.609 3.083 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409109200 ZKXNEEQIJFNTJZ-YOKWNPFVSA-N 631.505 3.497 5 40 KGBB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6077807 DIIZVQSLBSICJL-DEOSSOPVSA-N 532.605 3.488 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] 101109591 RNSCGROJBHTRDV-NFFVHWSESA-N 513.466 3.117 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 102413143 NPFVEINIHPTAQB-LYRGBEMXSA-N 551.577 3.031 5 40 KGBB CCOC(=O)COc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 409030763 FORMCPPYVYSMPC-KKCNHZNWSA-N 762.588 3.361 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)COc1ccc2ccccc2c1 101176703 JJAPZBZNUGCEML-QVTSOHHYSA-N 526.549 3.132 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223114526 LLJYYQIYABSFML-SANMLTNESA-N 552.653 3.445 5 40 KGBB O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 1547208566 PFVUGFNFKNWTJF-PKFOGQQESA-N 524.581 3.156 5 40 KGBB biogenic CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 102560661 BDZXOIBQPATYNC-MXNGAVTRSA-N 578.622 3.408 5 40 KGBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1 103098348 OCJUYUPOWXRAQK-QHCPKHFHSA-N 539.566 3.464 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 109679552 DYGLOCXSBJRYHL-DKOMQPSQSA-N 553.593 3.208 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260971102 MNDWWPCUACGCSQ-XXBNENTESA-N 518.636 3.391 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)c2)c1 408681067 DZEXCIWNNMZMCO-QRFZFNIYSA-N 505.483 3.101 5 40 KGBB O=C(O[C@@H]1CO[C@]2(CCCCO2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 68563979 SUYQNDWZTRSYMW-SXWKCWPCSA-N 576.427 3.388 5 40 KGBB O=C1[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 103510188 LGASVEHONPBZMB-DELVEFKNSA-N 507.506 3.244 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223226268 XXJDZRSBQWIUOF-IAGOWNOFSA-N 569.478 3.455 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408935505 FBCPMZDWGFIRBK-IABUVPNTSA-N 641.827 3.289 5 40 KGBB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1OC 409239972 ITRNPBUJQXJDOT-UHFFFAOYSA-N 529.571 3.459 5 40 KGBB O=C(OCC(=O)N1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 12618715 DRQFUONLWRZPHW-UHFFFAOYSA-N 521.979 3.172 5 40 KGBB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2=O)=N1 103826996 GCJIRZGRABJFOV-GSOQPGDSSA-N 598.590 3.118 5 40 KGBB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408664125 NPUSRJFHGCQSKE-VRAFFPSXSA-N 501.495 3.173 5 40 KGBB O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@@]2(O)CCCC[C@@H]2C1 1547138182 VDTCPNSEQMKMAU-USRAQUHKSA-N 518.614 3.075 5 40 KGBB CCOC(=O)[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CCC(=O)Nc1ccc(Br)cc1 6547581 XLOHEVNCOBGYFV-QGZVFWFLSA-N 522.352 3.375 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222928094 DYKGRKITUPYCBD-DEOSSOPVSA-N 524.599 3.344 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225072775 XTLPDVJKHZVRND-RTBURBONSA-N 534.635 3.010 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222583160 GEDRWAKYESKOIK-HXUWFJFHSA-N 555.053 3.355 5 40 KGBB COc1ccc(OC)c(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 59953615 CYENHZCLINYIGL-UHFFFAOYSA-N 531.543 3.463 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224541408 NDYTYHMZIIVBQH-JOCHJYFZSA-N 518.636 3.249 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408855881 OOFDHGLCBOZMLP-CMISJSSVSA-N 592.674 3.330 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2C1=O 409179118 KGYCXFNXAYAHLY-DEOSSOPVSA-N 625.568 3.003 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 59418515 NKKSGHZQWXGYIH-JCAJYURWSA-N 511.581 3.134 5 40 KGBB COc1ccc(N(CC(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 60028890 QRVYNFTZLKYLJO-UHFFFAOYSA-N 606.679 3.441 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 101169733 MKHIWBUUXUHJHX-IBXVKEFWSA-N 545.552 3.271 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260913037 YFBNNUJADVXWBM-QGZVFWFLSA-N 525.027 3.265 5 40 KGBB Cn1c(=O)c2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758229 YMQXMNOPFRRUJA-UHFFFAOYSA-N 546.487 3.352 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)c1ccc2c(c1)OCO2 103629411 ZIGSUFZLJCGBFZ-ZXPTYKNPSA-N 522.517 3.344 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 150442802 WAQLCJPTLWVHKQ-ZPVURNRZSA-N 665.702 3.491 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223167642 KOFNCTPCOFBAAJ-KRWDZBQOSA-N 525.027 3.348 5 40 KGBB O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1 4125054 VDXTUXHOCGKZJQ-UHFFFAOYSA-N 524.578 3.292 5 40 KGBB COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccc(OC)c(OC)c3)c2=N)cc1 100751440 HJXBWVBFYNIOGM-UHFFFAOYSA-N 539.592 3.327 5 40 KGBB biogenic C[N+]1(C)[C@H]2CC(OC(=O)[C@]3(c4ccccc4)CC[C@H](C(=O)OC4C[C@@H]5[C@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21 217394216 HEDWARVMLLWCKH-BHTJZGKUSA-N 600.756 3.451 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222434297 UOIXZMCFDXIUQC-QFIPXVFZSA-N 504.609 3.001 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409092815 ZHGNXQHMACOGLE-ZRELAVNMSA-N 557.028 3.379 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 33358548 WAQLCJPTLWVHKQ-DBLMTGOPSA-N 665.702 3.491 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101124307 HDFUERSLBYVURZ-OLFWJLLRSA-N 533.541 3.210 5 40 KGBB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCC(=O)N1CCOCC1 106729467 QRPYIIFPVOAWIO-BKUYFWCQSA-N 513.528 3.078 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223966836 ACSMLZKBXIKPGG-HSZRJFAPSA-N 534.635 3.093 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)Nc3ccccc3)C2=O)o1 409398345 DAOLDDQTNKCKPN-UNOMPAQXSA-N 520.454 3.085 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223434274 YQDAPWKIIDXFGY-VWLOTQADSA-N 586.642 3.285 5 40 KGBB Cc1cc(I)ccc1NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 10324690 REFGIBOBIDPMKK-UHFFFAOYSA-N 503.318 3.221 5 40 KGBB COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C2CCCC2)c([N+](=O)[O-])c1 12566619 SQISMIULRHMBMT-UHFFFAOYSA-N 501.496 3.342 5 40 KGBB O=C(NC(=S)Nc1ccccc1I)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14274425 RWIPSHCGNZKHRK-UHFFFAOYSA-N 512.329 3.163 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccccc1C 101103644 PRECIPFVCFDTID-IBXVKEFWSA-N 500.555 3.363 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)c1cc(OC)cc(OC)c1 101176652 MJLYUDKWPCRJLH-OLFWJLLRSA-N 504.543 3.240 5 40 KGBB C[C@H](OC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 103093360 ZSDVUJOMANPQTH-MOPGFXCFSA-N 560.629 3.036 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223218371 CXTQGAZIFCWXGO-KRWDZBQOSA-N 555.053 3.356 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260933412 HXWGIXHRFMOYQI-KNQAVFIVSA-N 518.636 3.391 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408941900 KQCNIIAGYVQDAD-CLRKVHHDSA-N 594.827 3.447 5 40 KGBB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c([N+](=O)[O-])c1 12600744 BIPMTJSENPROQD-UHFFFAOYSA-N 510.480 3.166 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 70669877 UMCMPZBLKLEWAF-XHOLHXFCSA-O 615.898 3.225 5 40 KGBB biogenic CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223308976 ORTQETABUIGIDN-SFHVURJKSA-N 561.444 3.230 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 247290768 ATOMWAFPYOZNLP-YFJHUXEUSA-N 524.489 3.352 5 40 KGBB O=C1[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 15972797 LGASVEHONPBZMB-DFIMXKNXSA-N 507.506 3.244 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224133429 NTHNHPAKIPJZAF-HSZRJFAPSA-N 516.620 3.227 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225731978 WAFRHSFWTUPAHG-NRFANRHFSA-N 534.635 3.010 5 40 KGBB COc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)CC1=O 408671874 UIQICRMEIBFLBF-OAHLLOKOSA-N 501.451 3.363 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409177485 BGLXHJZOMPIIBA-KRWDZBQOSA-N 515.327 3.044 5 40 KGBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H]1c1cccc([N+](=O)[O-])c1 19923944 TWEGGXKWAQTRNJ-HSZRJFAPSA-N 509.515 3.072 5 40 KGBB in-vitro O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 101476210 MWFFXGVMTFYORY-PZUNEJSGSA-N 523.509 3.266 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224614825 QEHWEWIXPKYXLU-JOCHJYFZSA-N 548.662 3.257 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260989280 PSMMDQCFNLEHKR-MOPGFXCFSA-N 534.635 3.010 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408905814 FCSBJDGUVAWEQK-YJADQXIJSA-N 537.594 3.422 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225215766 ODJYOZITKBXDNY-KRWDZBQOSA-N 569.478 3.457 5 40 KGBB CSCC[C@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 2117327 HEZVUAKXVIXVMG-KMTKGMGQSA-N 522.377 3.451 5 40 KGBB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1OC 105598832 BQKSRIWDSJYACM-UXBLZVDNSA-N 526.575 3.109 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225209186 QOZYQUKLCVKHKM-OAQYLSRUSA-N 525.027 3.348 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408913358 SZDLQXGSLYQVOX-VOSMRYOYSA-N 523.567 3.114 5 40 KGBB CCOC(=O)C1=C(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 12578050 JUAWRKGCFPFEGA-HSZRJFAPSA-N 524.530 3.232 5 40 KGBB CCc1ccc(SCCCC(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)cc1 102849339 QRPXCLBHTHDQJG-UHFFFAOYSA-N 562.714 3.399 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222930233 FQTHDRXXKGDKCW-JOCHJYFZSA-N 518.636 3.044 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223511248 IQRPSJAFHCNXTN-FQEVSTJZSA-N 524.599 3.344 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408689406 YXTKAUQGXRFLAH-IJWNJUOGSA-N 555.543 3.366 5 40 KGBB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 1547208967 ZMJITLWEYXUXSG-OJDKLDDISA-N 531.657 3.302 5 40 KGBB biogenic CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc([N+](=O)[O-])o3)c2=O)=N1 3771232 GCMDVGKRNFIJRK-QUYTYNJFSA-N 527.555 3.097 5 40 KGBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 105352848 POUFNJXQQHEHRZ-UHFFFAOYSA-N 554.673 3.253 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223154359 QVOIWMLABAIREK-AREMUKBSSA-N 552.653 3.445 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224053534 BBBIUCCYEZPAPS-HSZRJFAPSA-N 518.636 3.127 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C 261005551 SKZQFDLRIMSDDS-LJQANCHMSA-N 518.636 3.310 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409079653 LJCVJMOHDBHZFV-XLCPLWEUSA-N 548.371 3.071 5 40 KGBB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6177961 QQINVBLWFVZCLF-OZXSUGGESA-N 544.616 3.130 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101564202 JPZGPTZBSNSDLF-ZRIOWSNCSA-N 551.559 3.293 5 40 KGBB COc1ccc(N(S(=O)(=O)c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC 101765624 WWBWXGJNYGBREK-UHFFFAOYSA-N 523.501 3.104 5 40 KGBB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222406216 ADDCCRZVBHANBL-FQEVSTJZSA-N 524.599 3.262 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408649833 AJUSOBKEZNVRHQ-RYGJVYDSSA-N 505.483 3.018 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 163671937 HWRPSQYFXQYKKB-LYFUXTGPSA-N 651.435 3.034 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223810614 UJWZWYASDXLSIW-IBGZPJMESA-N 516.620 3.145 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225069944 GSVBMJVYZDLWOA-RTBURBONSA-N 504.609 3.001 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225091698 RJVVDKFVNABZCH-OAQYLSRUSA-N 504.609 3.003 5 40 KGBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)c3sc(=S)[nH]c3S[C@H]12 245225703 GAPFNOFLSGAECV-FRFIBFDMSA-N 503.583 3.272 5 40 KGBB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1[N+](=O)[O-] 408679090 CCZLPTYMLOYJFZ-NZKJHGSESA-N 505.527 3.027 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])ccc4O)c(=O)n32)c1 408769935 QUXKTRGDNTZXDN-GJFKPFFXSA-N 542.573 3.496 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)Cc1cccc2ccccc12 31937067 KCJACQRKXUPXPM-QVTSOHHYSA-N 510.550 3.296 5 40 KGBB COCCCn1c(=N)c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3cccc(C)c3nc21 101145533 MKIKRSCGZKPHHM-UHFFFAOYSA-N 517.405 3.069 5 40 KGBB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 409015191 OESYPDIFCOQEFR-WLGHQHAYSA-N 537.594 3.120 5 40 KGBB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1 8670837 GWEGVOYITKNCGH-AWEZNQCLSA-N 503.606 3.357 5 40 KGBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)c3sc(=S)[nH]c3S[C@H]12 245225704 GAPFNOFLSGAECV-OWQURJOFSA-N 503.583 3.272 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223696324 LKOPQTSQOTXMJJ-QFIPXVFZSA-N 518.636 3.125 5 40 KGBB CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1O 408542147 HBHRHXLGGGBKHZ-UHFFFAOYSA-N 562.406 3.263 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC(=O)NCCCn4ccnc4)cc3c3ccnc2c31 8791882 PNGKPYWCGMIZKR-UHFFFAOYSA-N 511.538 3.391 5 40 KGBB biogenic CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1 22822541 DXCYOMIOJBKLCI-UHFFFAOYSA-N 500.562 3.126 5 40 KGBB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 22825004 QRMKRKGXGYJGHW-UHFFFAOYSA-N 501.971 3.396 5 40 KGBB COCCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21 101094568 RSXRULRUVVAIEB-WDWGUKLMSA-N 531.037 3.253 5 40 KGBB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224337864 QMHHKGJJWOKPJH-FQEVSTJZSA-N 525.027 3.266 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@H]1c1cccc(OC)c1OCC 408905969 GSRCNZPOVNNUOP-JGTYQCAFSA-N 583.619 3.131 5 40 KGBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 223045715 BNGYHJTZRYAQHU-SFHVURJKSA-N 534.635 3.010 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223171515 LUGXSBLGLNTFLZ-KRWDZBQOSA-N 555.053 3.356 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224010257 WAOFOAALPFBVMB-HSZRJFAPSA-N 534.635 3.093 5 40 KGBB O=C(CCCSc1ccc(Cl)cc1)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 103010485 FMQUERYPANLMKO-UHFFFAOYSA-N 569.105 3.490 5 40 KGBB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 103151595 WZMALAQTTWYBPH-ICDZXHCJSA-N 523.509 3.266 5 40 KGBB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)c3)nn12 105352853 FKDUCPZAOWXXQW-UHFFFAOYSA-N 538.615 3.287 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222472092 SLBIMMVVMWHARQ-DEOSSOPVSA-N 589.070 3.409 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261121954 ZICKOCPNHGDSAP-IRXDYDNUSA-N 525.027 3.346 5 40 KGBB COCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 408622156 BCYULSNDDJSYLY-UHFFFAOYSA-N 526.571 3.195 5 40 KGBB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OC 409275769 WQUZCVHGXDERLS-JAIQZWGSSA-N 500.485 3.465 5 40 KGBB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 102762986 WDNXYEDIYPHMHU-XPWALMASSA-N 519.466 3.361 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223654962 DPRAVCJUZPCIOF-NRFANRHFSA-N 564.661 3.100 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260773323 IQUSBYWSOZQOGO-HXUWFJFHSA-N 530.647 3.454 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)cc2)c1 408684091 JKZFCBLBOATIEF-SXGOCTTJSA-N 505.483 3.101 5 40 KGBB CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 408970596 JALYPAGROCIXLC-XXMKCSCWSA-N 627.672 3.148 5 40 KGBB Cc1ccccc1OC[C@@H](O)CN(C[C@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1 40156589 OTNRKAVNOJELSV-SDHOMARFSA-N 511.531 3.320 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccc(OCC)cc1 101176776 KAFKPFNQKXEUKX-OLFWJLLRSA-N 504.543 3.002 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223778136 PCFZHAXOXONFPR-FQEVSTJZSA-N 530.647 3.454 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408854214 ZWJDCRCPQHJTJJ-QJWUKVPRSA-N 551.577 3.222 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1cccc(OC)c1 8400079 AWRIOHUIKAVLQQ-ZMIGGIFCSA-N 548.621 3.315 5 40 KGBB COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)c1 102820602 JIWZRAUENFGQOP-UHFFFAOYSA-N 582.635 3.056 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccccc1 105500559 UQXDXNJRZTUOSA-WSDUQJHMSA-N 544.383 3.175 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260965776 LTAUCHAKPIBPTM-CVDCTZTESA-N 548.662 3.400 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 1768601 GSHFCIRHKMUXQO-ZMUHTPIZSA-N 501.923 3.499 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccccc1OCC 101095427 ZTQLHEIEQLSEGA-NWEBBCFBSA-N 530.581 3.453 5 40 KGBB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 106769666 NRNVJZXKLVKWOE-UYRXBGFRSA-N 547.567 3.030 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225366993 SLNJFNPBMVGONI-RTBURBONSA-N 534.635 3.010 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260773195 IKMRGCPFBWQUTG-QGZVFWFLSA-N 522.599 3.140 5 40 KGBB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224719967 NQYGBDMHPPWDRS-MRXNPFEDSA-N 555.451 3.065 5 40 KGBB O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 16524222 MJTUEJGOKZDYAB-HNNXBMFYSA-N 506.496 3.114 5 40 KGBB O=C(CNC(=O)c1ccc(Br)cc1)NCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100355627 WMBJTYNNBMBGCW-UHFFFAOYSA-N 570.352 3.422 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 102896199 WQMCHSNDTJUYGO-HTBDAHHQSA-N 537.532 3.252 5 40 KGBB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224138548 DATPRPBMNCBWEM-MRXNPFEDSA-N 569.478 3.455 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261016992 VNSNSUIFKKETOJ-UGKGYDQZSA-N 548.662 3.400 5 40 KGBB Cn1cnnc1Sc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1[N+](=O)[O-] 3361535 AWYBUVWNMOJVCG-UHFFFAOYSA-N 517.574 3.384 5 40 KGBB O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 8916599 BOAKVQQGHGRPEQ-UHFFFAOYSA-N 509.441 3.321 5 40 KGBB COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c(C)cc1[N+](=O)[O-] 12542201 QMUFPPJYTCDJPR-IYBDPMFKSA-N 519.576 3.374 5 40 KGBB CCCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 35144841 MGWLDFMBCNOHDX-UHFFFAOYSA-N 527.647 3.447 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223610683 AXJDONHQFRARBA-OAQYLSRUSA-N 564.661 3.100 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261019249 VVJMSOBMWAJMJB-GOSISDBHSA-N 534.635 3.010 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4Cl)c(=O)n32)cc1OCC 408933089 HJCVZSLIRWFFRH-ZAAFRKLLSA-N 543.985 3.377 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409043052 ZDMDSJKKDOGHNU-QTUJNPFGSA-N 676.498 3.125 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccc(C)cc3)C2=O)o1 409403143 YVJDUGLFPMESGM-UNOMPAQXSA-N 534.481 3.393 5 40 KGBB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408660813 LOJFVUCASOFFRO-ONDOQCJMSA-N 513.506 3.111 5 40 KGBB CC(C)CCNC[C@@](C)(COC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 16921520 YJXKZSSBMHPCCI-DEOSSOPVSA-N 515.523 3.194 5 40 KGBB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccc(Sc2nnc[nH]2)c([N+](=O)[O-])c1 103019321 LWJCGMFOWQZHCU-QGMBQPNBSA-N 540.539 3.059 5 40 KGBB CC(C)C[C@H](C(=O)O)N1C(=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 245238049 DGMZWXRLDGCVLP-FJOUVMPTSA-N 543.623 3.317 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O 248130846 WUNSSEYWRRNUQX-QORCZRPOSA-N 520.505 3.378 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 261005573 SLNJFNPBMVGONI-OALUTQOASA-N 534.635 3.010 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409050657 YFWPOUWQGGKDJG-YOURIZNBSA-N 598.590 3.116 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)[C@H](C)Oc1ccccc1 11691205 NKIQHIUZIMMDLO-JJJNVUDDSA-N 512.522 3.362 5 40 KGBB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2)[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 12311592 XQPICVQIVCLUCU-SHQCIBLASA-N 506.559 3.185 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223424859 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O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 100847777 SQRGCEZSXCVBFE-NEWJYFPISA-N 506.478 3.070 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101101244 GFZIDAGELPBKLB-KRUMMXJUSA-N 506.534 3.441 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408664143 NTHPLBOJTUMQOX-HNNXBMFYSA-N 501.451 3.363 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408671090 STURTMUFVCJCMT-WFZQVPDDSA-N 519.510 3.097 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 2139861 FGYWHDIWRJGITP-JKALPCAWSA-N 511.581 3.134 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260984962 OUJSCQAYRKZVAM-NQIIRXRSSA-N 534.635 3.092 5 40 KGBB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 408547934 AWDFBGIZHZOEOC-LZYBPNLTSA-N 520.292 3.011 5 40 KGBB COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2cc1OC 6015003 DHEOGVLQJDIDFH-DEOSSOPVSA-N 548.604 3.107 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 24522247 YMOBIPRNTDFBJF-QGZVFWFLSA-N 515.327 3.044 5 40 KGBB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224295740 UKVDKFVZJISDJP-FQEVSTJZSA-N 525.027 3.266 5 40 KGBB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225162297 DCUPRSXVVFJJQY-GOSISDBHSA-N 534.610 3.366 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3nc(C)cc(O)n3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 409100675 WDJUBGWQWNSNTB-KGONEIDKSA-N 633.664 3.390 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 2159055 ZETRCKLTBJFHCA-DDYRAIOVSA-N 562.373 3.314 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3282208 CREBLJVONNWXDI-OAHLLOKOSA-N 557.537 3.359 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 100820920 SNHQFULNPAGMPX-ZXPTYKNPSA-N 558.547 3.234 5 40 KGBB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105315278 JGDPZRKKLAGERH-UHFFFAOYSA-N 539.536 3.414 5 40 KGBB O=C(CSCc1cccc([N+](=O)[O-])c1)N1CCN(C(=O)CSCc2cccc([N+](=O)[O-])c2)CC1 408723877 XTGYLBBRQNADES-UHFFFAOYSA-N 504.590 3.340 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 408976505 RPJKORIMUXIGNN-JCAJYURWSA-N 635.436 3.415 5 40 KGBB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 20452015 FMBXKUWUGAFFHE-UHFFFAOYSA-N 511.556 3.392 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 108928597 CZCLNQKNPXFNAL-UHFFFAOYSA-N 568.534 3.195 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223430431 WAUJRMWZPYUJLF-HXUWFJFHSA-N 552.625 3.231 5 40 KGBB CN(C)c1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(N(C)C)cc5)c(=O)c5ccc(c2=O)c3c45)cc1 1445576 KSRJSCXLSWNHFJ-UHFFFAOYSA-N 504.546 3.176 5 40 KGBB Cc1cc(C(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)c(C)n1C[C@@H]1COc2ccccc2O1 3411225 LRWPXTLWVXRACB-GOSISDBHSA-N 528.539 3.296 5 40 KGBB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)CC1 11852964 LMNGTTHUEQLKCN-UHFFFAOYSA-N 545.599 3.433 5 40 KGBB COc1ccc(N(CC(=O)NCCCC(C)(C)C2OCCO2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 104708417 MTEJWQUCNBVCSX-UHFFFAOYSA-N 551.618 3.103 5 40 KGBB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]21 245284916 UWOSZSPKPAQUJM-RGYUWNBKSA-N 545.548 3.217 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccccc1 8400093 QXOBVYZXWABRFO-KZVLXBEFSA-N 518.595 3.307 5 40 KGBB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 100415146 NOJZWXRNPGLSBU-FGZHOGPDSA-N 536.500 3.290 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223813361 CDHFESOGHKTETR-JOCHJYFZSA-N 522.599 3.224 5 40 KGBB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224511804 LCIKLLZAEFQKCS-NRFANRHFSA-N 504.609 3.060 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C4CCN(C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409033146 DWZJHZROTQLUDE-QYIOYSLNSA-N 678.764 3.466 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc5c(c4)OCO5)c([N+](=O)[O-])c3)C2=O)o1 409402607 XHQVPPYORDGXIB-IUXPMGMMSA-N 521.438 3.375 5 40 KGBB COc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] 16227684 YHQIQFKBYZCAKB-UHFFFAOYSA-N 513.454 3.367 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 59418514 NKKSGHZQWXGYIH-JAORQVBISA-N 511.581 3.134 5 40 KGBB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccccc1 101476213 MWFFXGVMTFYORY-HVCNVCAESA-N 523.509 3.266 5 40 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KGBB CCOC(=O)COc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-] 409030768 FORMCPPYVYSMPC-WDFUUOLCSA-N 762.588 3.361 5 40 KGBB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 618251094 ZMJITLWEYXUXSG-CIQPZABLSA-N 531.657 3.302 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 103863219 IWUDWOOXNJGPHP-WDONWYDGSA-N 602.581 3.466 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224800033 IOVPORLNGPHIJF-KRWDZBQOSA-N 525.027 3.266 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409048881 PIOLADUKZZRGHC-LYRGBEMXSA-N 553.593 3.208 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl 100369357 RKDHDQXCWIZNEN-IMEWXKHHSA-N 560.053 3.444 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409107552 RWSHKSDDHCNJQI-XPCGLTFESA-N 536.610 3.029 5 40 KGBB COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1[C@H](C(C)=O)[C@](C)(O)C6)c23)c54 3872867 URTOHKHBNYPGQJ-SETSBSEESA-N 546.528 3.321 5 40 KGBB biogenic C[C@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 118913520 UMCMPZBLKLEWAF-WFYKOCJGSA-O 615.898 3.225 5 40 KGBB in-vitro CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222533198 QEUNBYIRABSSOF-HXUWFJFHSA-N 555.053 3.355 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N(C)C)c(=O)n2[C@H]1c1ccc(OCC)cc1 408995872 FKQQYPZFABADRE-NLZIUFDSSA-N 536.610 3.171 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)n3nnc4ccccc43)[C@@H]2C1=O 104069070 UZNSUDBNVIWVAC-OXCBMLQPSA-N 536.504 3.078 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223818907 PFHUIBZMNAPEOI-KRWDZBQOSA-N 567.064 3.499 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409082378 SJCZQTJKFUNAEH-IYMWYRQMSA-N 618.462 3.495 5 40 KGBB Cc1c(N=c2[nH]c3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]c2=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C 408719143 JVOLRDBLTWGPOJ-UHFFFAOYSA-N 622.602 3.373 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408932855 FDLOVJDYSHEHBB-PKZJLGKPSA-N 604.435 3.192 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224587684 SFNWKUWRXBDOSK-QHCPKHFHSA-N 576.672 3.244 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224930207 GQDGTADWXCACNI-QHCPKHFHSA-N 548.662 3.257 5 40 KGBB CCn1c(SCC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)nc2sc3c(c2c1=O)CCCC3 408599373 GTBOMCPNPURIFJ-UHFFFAOYSA-N 528.616 3.186 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 104104391 WUNSSEYWRRNUQX-RCTAOEEJSA-N 520.505 3.378 5 40 KGBB O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCNCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O 150420246 VQRICJMDVBINRZ-UHFFFAOYSA-N 643.481 3.108 5 40 KGBB COc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@H]32)cc1 245284271 RDJJTHJQIAVOKS-DFIMXKNXSA-N 531.521 3.128 5 40 KGBB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 409155865 DRMOULWDLZTNDZ-MRXNPFEDSA-N 512.592 3.409 5 40 KGBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 409265619 UFGVSCDQEUAXKC-UHFFFAOYSA-N 544.611 3.213 5 40 KGBB COc1c(C)cc(Br)cc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 33721234 RNKXQMKRRXWBIT-UHFFFAOYSA-N 519.396 3.473 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C 101076054 RXPQLDLFJASHQM-OLFWJLLRSA-N 533.541 3.129 5 40 KGBB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224058360 LKVSCGZOLABKEC-NRFANRHFSA-N 538.626 3.386 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409145930 QPXZTWBORSJRNJ-KYSILRCISA-N 603.407 3.391 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc1 14361154 RDXCNWDVHRDJFH-UHFFFAOYSA-N 518.592 3.411 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccccc1F 9304359 XAIUVNKESKZIFT-ODBSEERQSA-N 504.518 3.194 5 40 KGBB CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 101590572 RLEROXCDBSOSTQ-IDCDSMMUSA-N 521.533 3.285 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1 408549626 VWRGTESHJHTGSS-RQZCQDPDSA-N 581.319 3.243 5 40 KGBB COc1cc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O 409383268 SVVFPUWJEKWOBV-SXOMAYOGSA-N 668.564 3.245 5 40 KGBB O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 4125062 FSCOCUGJZAWNOH-UHFFFAOYSA-N 524.578 3.292 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OCC)c1 102413148 NPFVEINIHPTAQB-JGTYQCAFSA-N 551.577 3.031 5 40 KGBB COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 104708359 WOQSWCJDGNZEDL-UHFFFAOYSA-N 559.597 3.183 5 40 KGBB COc1ccc(Cl)cc1N(CC(=O)NCc1ccncc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 6280918 NBSHEDDLVBFMFD-UHFFFAOYSA-N 504.952 3.472 5 40 KGBB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 100415150 NOJZWXRNPGLSBU-FCHUYYIVSA-N 536.500 3.290 5 40 KGBB CCN(C(C)=O)c1nc(C[N+]2(Cc3csc(N(CC)C(C)=O)n3)CCc3c(ncn3C)C2)cs1 101112668 GLUWWIZNMXALBA-UHFFFAOYSA-N 502.690 3.352 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 104105168 OXVBHYUEBUHCBA-AFQFEXIYSA-N 538.516 3.395 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223126662 FGOFEHRZDCOBGO-HXUWFJFHSA-N 518.636 3.311 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225075799 NVKDSCPKBNSHOM-WOJBJXKFSA-N 518.636 3.310 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260985053 OVXZIVUZNGKCHO-XXBNENTESA-N 548.662 3.400 5 40 KGBB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc([N+](=O)[O-])c1O 409018686 XQEAAKYKYIMDTR-XSFVSMFZSA-N 512.544 3.084 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408673705 XQQHFEAOJOBJGJ-YSWUJHBYSA-N 503.511 3.397 5 40 KGBB CCSC(SCC)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823509 AWGRNQHDEZHLSJ-SSGKUCQKSA-N 619.671 3.474 5 40 KGBB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 57328335 UDWADOBZNSNEJP-UHFFFAOYSA-N 518.555 3.439 5 40 KGBB CC(C)[C@@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 108523031 RLEROXCDBSOSTQ-HNFJUSDZSA-N 521.533 3.285 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N/C(=O)c1cc2ccccc2o1 100823311 JSDIXKNJFMKDPK-RMLRFSFXSA-N 500.511 3.350 5 40 KGBB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224692482 YJMSKAGIAILMFA-JOCHJYFZSA-N 518.636 3.450 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cccc(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101251272 BNKNDVNUBIGTAG-JVCXMKTPSA-N 518.570 3.311 5 40 KGBB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225442978 YQBFSQSMTRZIID-JOCHJYFZSA-N 518.636 3.045 5 40 KGBB O=C(CN(C(=O)c1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Br)cc1 408684876 OIOQOGFLUKOBTC-PBFVBANWSA-N 524.327 3.405 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc([N+](=O)[O-])ccc4Cl)c(=O)n32)cc1OCC 408933088 HJCVZSLIRWFFRH-BYUJNSPJSA-N 543.985 3.377 5 40 KGBB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(I)cc1 409124251 ATBYTRGXEKKDLJ-UHFFFAOYSA-N 566.381 3.472 5 40 KGBB Cc1ccc(N2C(=O)/C(=C\NNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c3ccccc3C2=O)c(C)c1 8694027 XLNSFJGVCRREJW-QJOMJCCJSA-N 577.619 3.377 5 40 KGBB O=C(OCc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 25396080 QXHROIUIRGZBNZ-UHFFFAOYSA-N 506.924 3.442 5 40 KGBB COc1cc(N2C(=O)[C@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 35844081 QAQJDDJXOCYEIO-KGIZNGARSA-N 510.934 3.305 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1C)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260738356 ALCBBQKWWGEYRO-LJQANCHMSA-N 546.646 3.154 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)cc2)c1 408684088 JKZFCBLBOATIEF-KJSBAXDASA-N 505.483 3.101 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408729966 LWWBLIMJWIHMMV-VVOOWDFBSA-N 516.535 3.362 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 409101601 PTRQZINAHMVZPP-WRQIZBEHSA-N 633.664 3.390 5 40 KGBB NS(=O)(=O)c1ccc(NC(=S)N2CCN(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)CC2)cc1 97945968 WMWKSKKKCBJOQF-UHFFFAOYSA-N 540.048 3.265 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225152519 LPBHAQISAZLXRV-IAGOWNOFSA-N 555.053 3.355 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409102223 VJEPXZAMGRJKHT-WHNPURCTSA-N 609.152 3.417 5 40 KGBB Cc1cc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)ccc1Br 409125486 FSJGQPVCRBAZDN-UHFFFAOYSA-N 519.381 3.455 5 40 KGBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 8400164 OJOMDXAGLRIWSM-WLGHQHAYSA-N 542.573 3.496 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225271686 DANSOPVRPFMPRH-NRFANRHFSA-N 522.599 3.142 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408932856 FDLOVJDYSHEHBB-UYNZCYITSA-N 604.435 3.192 5 40 KGBB COC(=O)c1ccc(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)cc1 409163362 QILAWRPCNYGGGW-LJQANCHMSA-N 512.548 3.357 5 40 KGBB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1 3320411 JTFDOMYKHLDLDO-UHFFFAOYSA-N 530.565 3.185 5 40 KGBB COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c(C)cc1[N+](=O)[O-] 8693835 QMUFPPJYTCDJPR-HZPDHXFCSA-N 519.576 3.374 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cccc(Br)c1 105303641 MMRDRKGRVPXUPD-UHFFFAOYSA-N 534.436 3.031 5 40 KGBB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)cc2)CC1 105352863 QJLUUOHEYNWZCA-UHFFFAOYSA-N 554.673 3.253 5 40 KGBB O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 8450147 RFNXUUMKRDJFCC-UHFFFAOYSA-N 525.901 3.313 5 40 KGBB CCN(C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 103060273 OFJXDDVYQHDULY-HSZRJFAPSA-N 543.642 3.246 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222578803 BFQSTQCBGMBPDQ-NRFANRHFSA-N 525.027 3.346 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 409177487 BGLXHJZOMPIIBA-QGZVFWFLSA-N 515.327 3.044 5 40 KGBB O=C(CSc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1)Nc1ccc([N+](=O)[O-])cc1 8908714 NYCLDIUEOQUOQK-LBPRGKRZSA-N 516.536 3.308 5 40 KGBB Cc1c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 20239119 JUTMOFXNFRGAFD-UHFFFAOYSA-N 521.555 3.227 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222665850 LTYOXQQZHLNRRZ-CQSZACIVSA-N 531.418 3.139 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223811557 IQUSBYWSOZQOGO-FQEVSTJZSA-N 530.647 3.454 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408935509 FBCPMZDWGFIRBK-OGHDXOPJSA-N 641.827 3.289 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 409138057 ZJLSKRKDTAWLPF-QHCPKHFHSA-N 537.646 3.291 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)/C=C/C=C/SC 13029541 PLPIBNOKVIZVCS-UNPVZQKJSA-N 508.600 3.174 5 40 KGBB Cc1c(NC(=O)COC(=O)c2ccc3c(c2)nnn3CC(=O)Nc2cccc([N+](=O)[O-])c2C)cccc1[N+](=O)[O-] 102849785 MRNPXJOONWIQAU-UHFFFAOYSA-N 547.484 3.299 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223655023 DPRAVCJUZPCIOF-OAQYLSRUSA-N 564.661 3.100 5 40 KGBB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 247342356 SQRGCEZSXCVBFE-ZJZGAYNASA-N 506.478 3.070 5 40 KGBB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-] 12542850 LHZJSZVLMGGRGK-VIFPVBQESA-N 510.739 3.404 5 40 KGBB 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COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 409386828 NMQGUOSGLRZWAK-VXKWHMMOSA-N 538.465 3.086 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409105395 NCXDKECBAYZQKS-YLVTVWEBSA-N 631.505 3.497 5 40 KGBB O=C(O[C@H]1CO[C@]2(CCCCO2)[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 68563983 SUYQNDWZTRSYMW-TXTKFYIRSA-N 576.427 3.388 5 40 KGBB Cc1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nn2c(C)nnc2s1 105306733 COMKURYJNYPGEV-UHFFFAOYSA-N 538.615 3.341 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222472547 LTAUCHAKPIBPTM-WMZHIEFXSA-N 548.662 3.400 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cccc(OC(C)C)c3)CC2)c([N+](=O)[O-])c1 408572495 IPCCWFAJMARZJX-UHFFFAOYSA-N 500.577 3.396 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 408589289 DPCGJGMJZNVWTF-FRKPEAEDSA-N 520.292 3.312 5 40 KGBB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)COc2ccccc2[N+](=O)[O-])c1 9907859 ZHJCUMMZRHSIIS-UHFFFAOYSA-N 518.526 3.361 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(-n4nc(C)cc4C)cc3)CC2)c([N+](=O)[O-])c1 103041217 RNGMCUTZVXMCMW-UHFFFAOYSA-N 540.646 3.390 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408651453 CJPYGMBSKKBKEB-ZMTGESCRSA-N 519.510 3.264 5 40 KGBB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2[N+](=O)[O-])cc1 408662539 JNLVHBJTVCOSPB-UHFFFAOYSA-N 501.492 3.461 5 40 KGBB COc1ccc(-n2c(=O)c3ccc4c(=O)n(-c5ccc(OC)cc5OC)c(=O)c5ccc(c2=O)c3c45)c(OC)c1 408732431 RIFVHLIPMSZXEM-UHFFFAOYSA-N 538.512 3.078 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)n3nnc4ccccc43)[C@@H]2C1=O 104069066 UZNSUDBNVIWVAC-KTJVCJKDSA-N 536.504 3.078 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223230194 IKBSIAZDFMPAFP-DLBZAZTESA-N 599.504 3.464 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225152283 HTLIMQNRPHAIDB-QGZVFWFLSA-N 525.027 3.348 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409145838 QEMLYGLBUPWCCD-XLCPLWEUSA-N 532.372 3.370 5 40 KGBB O=C(CCCCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6444852 DVNLZFKCPQCCRO-UHFFFAOYSA-N 524.578 3.061 5 40 KGBB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 106763752 JJOIWVJIKKDZBK-MTJSOVHGSA-N 561.594 3.338 5 40 KGBB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc(C)c2[N+](=O)[O-])CC1 12522677 QLJHFGUQHXBHPF-UHFFFAOYSA-N 515.636 3.472 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccccc1OCC 96321739 HJXIYQXIWYBSBY-UXCNEVMTSA-N 516.554 3.145 5 40 KGBB O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)OCO3 6444879 YEKFBBCBHRKFSS-VWLOTQADSA-N 544.572 3.178 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101107850 AWZLPJFVUYSABX-JVCXMKTPSA-N 518.570 3.311 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4Br)C3=O)cc21 408531200 MLUIQRYPNHTTQC-IUXPMGMMSA-N 546.359 3.223 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 409310195 RXTKINJHGMNHHK-UHFFFAOYSA-N 546.627 3.459 5 40 KGBB O=C(NC(=S)Nc1ccc(I)cn1)c1cc([N+](=O)[O-])ccc1Br 16385728 YNFZKEJTVAABME-UHFFFAOYSA-N 507.107 3.484 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223349723 YCYHSZVYBYRHFL-LJQANCHMSA-N 531.418 3.221 5 40 KGBB CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 245231646 HKTOWLWRBVMDOR-OQVKNVBVSA-N 667.425 3.461 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3cccc(F)c3)C2=O)o1 409398735 GCDPKXULBHYGMN-ZDLGFXPLSA-N 538.444 3.224 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCCCN(C)C)cc3c3ccnc2c31 8792116 QLOSPFYSMSYLQA-INIZCTEOSA-N 502.571 3.444 5 40 KGBB biogenic O=C(CN1C(=O)S/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)C1=O)N1CCOCC1 214287755 MZDQWGFXOBNCHN-YBFXNURJSA-N 514.472 3.190 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409105394 NCXDKECBAYZQKS-KIHONOKQSA-N 631.505 3.497 5 40 KGBB Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)nn12 105315489 LQGOAUIJSLNBOJ-UHFFFAOYSA-N 524.588 3.033 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223267923 CDFSISKRMCGLLE-SFHVURJKSA-N 522.599 3.142 5 40 KGBB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225666237 VGZVLXAYWLEEQM-KRWDZBQOSA-N 525.027 3.204 5 40 KGBB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224796987 WAXVZVXJZHAYSC-NRFANRHFSA-N 504.609 3.060 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225218499 RIDQYXZEKHPWJI-QGZVFWFLSA-N 599.504 3.466 5 40 KGBB O=C(O)/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1 13576930 PHCSSODTPWOAOE-WGPCLECKSA-N 514.494 3.261 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225402374 VPMYTLJPNNLYLW-RBUKOAKNSA-N 534.635 3.010 5 40 KGBB COc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260738327 AHTINBWPJJXANR-GOSISDBHSA-N 534.635 3.010 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408668142 QXASSMIZNJTQQZ-YSGRDPCXSA-N 507.499 3.242 5 40 KGBB CCc1cccc(C)c1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 13135007 RCFNAWWLWRJWGE-UHFFFAOYSA-N 516.620 3.342 5 40 KGBB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222761474 ISSQUYNUPYSZIM-AWEZNQCLSA-N 531.418 3.139 5 40 KGBB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c([N+](=O)[O-])c1 409124773 BRPLZTFDIGYJBP-FQEVSTJZSA-N 543.562 3.498 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222434354 UOIXZMCFDXIUQC-JOCHJYFZSA-N 504.609 3.001 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)cc2)CC1=O 408664188 NXMXASJEUOAPCL-CZAAIQMYSA-N 519.510 3.408 5 40 KGBB CCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 8832702 PHVIEHJGFWMIHP-UHFFFAOYSA-N 513.620 3.057 5 40 KGBB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 8913869 IBEYLUCXLGTZPC-SBGXLDQMSA-N 509.540 3.237 5 40 KGBB Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 15081635 RXCOJMKVLWUDLA-UHFFFAOYSA-N 513.579 3.469 5 40 KGBB COc1ccc2c3c1O[C@@H]1CC(N4CCCC4)=C(c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])[C@]4(O)[C@H](C2)N(C)CC[C@@]314 103835498 XCKVKNCHGCJVGC-ICLSSZMYSA-N 579.566 3.321 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408654628 GFWJRWTVRBSXQB-YSWUJHBYSA-N 503.511 3.397 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4cccc(F)c4)c([N+](=O)[O-])c3)C2=O)o1 409398011 AXBXGIUIXMRXCU-LSCVHKIXSA-N 568.470 3.233 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 229875959 CWAFBVSSLNKRAU-DIKZQZFXSA-N 549.543 3.143 5 40 KGBB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408667061 IYICTHGLOZAIJC-QGZVFWFLSA-N 513.503 3.095 5 40 KGBB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 408681999 FULVATDYGKRLFZ-ATEVHTGXSA-N 525.517 3.277 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408769502 NDCPYQUJXJOITC-HSELDNCXSA-N 588.436 3.486 5 40 KGBB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1 409076637 BKEIZCMVFWNJNE-JGTYQCAFSA-N 587.570 3.405 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223171453 LUGXSBLGLNTFLZ-QGZVFWFLSA-N 555.053 3.356 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225402337 VPMYTLJPNNLYLW-RTBURBONSA-N 534.635 3.010 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225732008 WAFRHSFWTUPAHG-OAQYLSRUSA-N 534.635 3.010 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2cccc(Cl)c2C)CC1 13130342 RFYNVQXGUQHQDE-UHFFFAOYSA-N 509.968 3.448 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)n2C 103054958 YQIUNFKAWGQWCB-UHFFFAOYSA-N 552.009 3.280 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)[C@@H](CC)c1ccccc1 103628606 XUXRZYGWFACMQZ-KGBRYYHFSA-N 502.571 3.484 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223111189 PBIXIUYJXGYAJP-VWLOTQADSA-N 568.652 3.146 5 40 KGBB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 8685624 DTJGVFGMEJPFHC-OAQYLSRUSA-N 516.601 3.260 5 40 KGBB COC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1 409148690 ZTLWGSANGRXZTN-FQEVSTJZSA-N 526.575 3.368 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4)c([N+](=O)[O-])c3)C2=O)o1 409403012 YDFYMQBIZZBMSP-WQRHYEAKSA-N 520.454 3.085 5 40 KGBB CS(=O)(=O)c1ccc(-c2nnc(SCCCNc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])o2)cc1 8843946 UJJLRSFTKOTCLV-UHFFFAOYSA-N 512.591 3.046 5 40 KGBB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)s1 32991131 HSPHMIFSYRVCRU-UHFFFAOYSA-N 504.565 3.241 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260988122 PIHBQLOQWOOVHW-MOPGFXCFSA-N 504.609 3.001 5 40 KGBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 408622831 WBGOUZLHKVXXDA-OAQYLSRUSA-N 538.582 3.338 5 40 KGBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 408637967 OLXSNFIZZNPZFS-GOSISDBHSA-N 610.373 3.496 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261020968 IKBSIAZDFMPAFP-SJORKVTESA-N 599.504 3.464 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 20442141 WNYNYQIBABOJEV-QPXQOZNCSA-N 511.332 3.097 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223958334 NKHDSDLOCGVCQF-MRXNPFEDSA-N 585.477 3.075 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225215731 ODJYOZITKBXDNY-QGZVFWFLSA-N 569.478 3.457 5 40 KGBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c2=O)=N1 409037601 SYUVAQKRYLHVNX-RPXHZFJKSA-N 544.383 3.175 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C 409142748 AWYAFOIVOUCJJU-LJQANCHMSA-N 529.535 3.195 5 40 KGBB O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(-c3ccc(Oc4ccc(F)cc4)c([N+](=O)[O-])c3)n(CCO)c12 37868130 KYFFKLBLUZKIOW-UHFFFAOYSA-N 517.473 3.434 5 40 KGBB COc1ccc(Cn2c(=N)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c(=O)n4ccccc4nc32)cc1 101161372 JKWFIZWSTBJNMY-UHFFFAOYSA-N 539.592 3.175 5 40 KGBB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224511852 LCIKLLZAEFQKCS-OAQYLSRUSA-N 504.609 3.060 5 40 KGBB COC(=O)c1cc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)cc(C(=O)OC)c1 408617782 JRVAVOUFMLFEFC-UHFFFAOYSA-N 527.511 3.002 5 40 KGBB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 102831229 MWFFXGVMTFYORY-ICDZXHCJSA-N 523.509 3.266 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 225416953 ISJBADGDKPWDNI-GOSISDBHSA-N 528.562 3.093 5 40 KGBB COCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 408608483 NGRWFNVAWAWWSE-UHFFFAOYSA-N 526.571 3.195 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408674344 ZFHZQJPZYKVFLZ-UCFSKZDMSA-N 531.521 3.182 5 40 KGBB CO[C@H]1[C@@H](CO)O[C@@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H]1O 100071549 QEHOIJJIZXRMAN-VKKDPSRJSA-N 570.385 3.246 5 40 KGBB in-vitro CCOCCCn1/c(=N\C(=O)c2c(F)cccc2F)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101118492 FEABAXULGQQULE-WMMMYUQOSA-N 510.497 3.272 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409355040 BEOXRKKCJVKODL-KEBMYNNESA-N 588.436 3.492 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1 35189907 QXOBVYZXWABRFO-FVIVVMBBSA-N 518.595 3.307 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 35851841 QFRXLTANGLMRNN-SJFBNKFASA-N 510.934 3.305 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223632290 QLPJHABNPIMECX-HSZRJFAPSA-N 518.636 3.393 5 40 KGBB C[C@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22313657 LASKIKAZIJFGDF-KRWDZBQOSA-N 517.585 3.071 5 40 KGBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(=O)c2ccc(NC(C)=O)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 103399823 ZWRFWSGNRQBKAH-XMMPIXPASA-N 537.525 3.361 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)CCc1ccccc1 103629155 OYIGVBMLUAETEC-MHAQBYNZSA-N 500.555 3.065 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225509385 XNWKFSJVQKWMJD-DENIHFKCSA-N 548.662 3.400 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409097937 MWQFQLUKISCJQV-MGSPXPDISA-N 536.610 3.029 5 40 KGBB COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)[C@@H](c3ccco3)C2)cc1 64750465 JNJSSTSBURTINL-LJQANCHMSA-N 527.511 3.135 5 40 KGBB CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO 100071548 QEHOIJJIZXRMAN-QEYDPJGRSA-N 570.385 3.246 5 40 KGBB in-vitro CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 95100706 PCQAJIXJKDNXLV-FEOAPSFTSA-N 667.425 3.461 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)COc1ccc(Cl)cc1 103628668 OCLNTCFGDZORAC-OLFWJLLRSA-N 524.961 3.022 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222691626 PGOROAYYVHTLIR-SFHVURJKSA-N 504.609 3.001 5 40 KGBB NC(=O)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408659670 OXWCKICHOMXHET-ZZSBRQPYSA-N 622.417 3.158 5 40 KGBB Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC(C(=O)c4cccc([N+](=O)[O-])c4)(C3)C2)cc1 2186879 MAPBVJNSMZVDDX-UHFFFAOYSA-N 584.676 3.007 5 40 KGBB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 105352522 FONFILHMWAJDCM-UHFFFAOYSA-N 554.673 3.253 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 225109021 KXHJLDZOIHGETD-UHFFFAOYSA-N 505.593 3.014 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 225218856 OLBSKOHIUKQBPX-HXUWFJFHSA-N 524.599 3.262 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408664191 NXMXASJEUOAPCL-TYCQWZJGSA-N 519.510 3.408 5 40 KGBB CCCCC[C@H]1CCC(=O)N1CCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O 102987924 MRDQWRRIFZAWOH-CVDCTZTESA-N 536.585 3.195 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223584834 IRDVXCOAISBOFX-JOCHJYFZSA-N 504.609 3.085 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224647825 JWILDFJCOOCGNO-HSZRJFAPSA-N 518.636 3.249 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 247290754 ATOMWAFPYOZNLP-OXCBMLQPSA-N 524.489 3.352 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 409141122 HNHWUFQWUUXHEI-IBGZPJMESA-N 512.548 3.279 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409149450 GMKVSUABLCOOTD-QVFHAIOXSA-N 541.969 3.397 5 40 KGBB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224259601 DUADYSGLDPYZSL-KRWDZBQOSA-N 525.027 3.204 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 225196124 ZXNJJYCJIPUTLX-HXUWFJFHSA-N 554.625 3.270 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409177284 CMRKQTZSWCHVFA-QFIPXVFZSA-N 583.531 3.438 5 40 KGBB O=C(CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12)N1CCN(c2ncccn2)CC1 9860261 FOXGIPZNCRPYSG-UHFFFAOYSA-N 518.585 3.054 5 40 KGBB COc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1[N+](=O)[O-] 13148302 XUGPSFPGHQUCFN-UHFFFAOYSA-N 511.940 3.227 5 40 KGBB COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 106185627 LBLZORFNVJJETJ-UHFFFAOYSA-N 543.598 3.483 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222533290 OVXZIVUZNGKCHO-AUSIDOKSSA-N 548.662 3.400 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225246995 NADMNBKQDYMNIQ-KRWDZBQOSA-N 569.478 3.457 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccc([N+](=O)[O-])cc1 245263453 ADLHUOOROATLBW-NBCVKUGOSA-N 546.492 3.028 5 40 KGBB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 408640136 HKROUODGSTUFQO-JKOMSJGOSA-N 515.522 3.285 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408653927 FRWDFLMXAILIAI-HGYOJDLMSA-N 527.533 3.419 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408856809 RGZNIWDGRSUZNO-ZRELAVNMSA-N 568.564 3.108 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409145927 QPXZTWBORSJRNJ-KHVWPYCOSA-N 603.407 3.391 5 40 KGBB C[C@@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22314192 SGTNQALBPMOUGD-QGZVFWFLSA-N 517.585 3.071 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224611614 NRYLVWKWNJLART-HSZRJFAPSA-N 518.636 3.249 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408649836 AJUSOBKEZNVRHQ-XPGWFJOJSA-N 505.483 3.018 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409082383 SJCZQTJKFUNAEH-VMOHIOPYSA-N 618.462 3.495 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cccc(OC)c1 9291914 CFLHZTXPMUQPII-KGBRYYHFSA-N 516.554 3.063 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 100820838 LINCGBZWUOXZRC-OLFWJLLRSA-N 520.542 3.174 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 101091406 WNYNYQIBABOJEV-CROMWVBPSA-N 511.332 3.097 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1 8400091 QXOBVYZXWABRFO-GOOXQAOHSA-N 518.595 3.307 5 40 KGBB COC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-] 59953604 KVSMEDZAKPDZFF-UHFFFAOYSA-N 529.527 3.233 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223076538 SRKQCHWKSOIEPE-FQEVSTJZSA-N 518.636 3.311 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260904941 FGHURTISUVWJKG-UXHICEINSA-N 518.636 3.310 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@H]2[C@H](C1=O)[C@@H]1c3ccccc3C13c1ccccc1[C@@H]23 102946641 PNYLSUBREFHZOE-ABXKFGLTSA-N 510.502 3.312 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408674062 YHUDCWOFQZNKNZ-YSGRDPCXSA-N 505.483 3.018 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409050299 UDRHRSZOLSLTPE-YLVTVWEBSA-N 598.590 3.116 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409341635 DOJFPDMDOZOKHS-YOKWNPFVSA-N 523.567 3.119 5 40 KGBB COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1[N+](=O)[O-] 16227704 ZETLDKUHVZTZHC-UHFFFAOYSA-N 501.258 3.033 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cc(Cl)ccc1[N+](=O)[O-] 103629268 HQJXAGDRVNBRQN-SOGDNZEHSA-N 551.943 3.308 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223966897 ACSMLZKBXIKPGG-QHCPKHFHSA-N 534.635 3.093 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1)S(C)(=O)=O 408547299 YOQWZHYPRWBFTR-UHFFFAOYSA-N 548.599 3.117 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br 409085721 ZTDYAJRCIDQJRV-MZPCATCRSA-N 592.424 3.469 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1 59246176 OSCUEFXFHOFGBD-PFFSESEHSA-N 501.520 3.437 5 40 KGBB Cn1cnnc1Sc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1[N+](=O)[O-] 100170064 JQVZTEOTFXFXJM-UHFFFAOYSA-N 539.437 3.148 5 40 KGBB CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-] 103124054 YQPYFNINKMNDQM-UHFFFAOYSA-N 528.568 3.288 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409031528 GZWNVHJKWRKVSC-VCDQAHEJSA-N 690.525 3.428 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccc(OC)c(OC)c3)c2=N)cc1OC 1319148 QWABJQQGMVYILF-UHFFFAOYSA-N 583.645 3.378 5 40 KGBB biogenic COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccc(F)cc3)c2=N)cc1OC 101124016 OHIHXMPSFRFXKQ-UHFFFAOYSA-N 527.556 3.306 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223511198 IQRPSJAFHCNXTN-HXUWFJFHSA-N 524.599 3.344 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223636144 ZDLBIVLMBUUMAZ-QFIPXVFZSA-N 548.662 3.402 5 40 KGBB COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc([N+](=O)[O-])c(F)c(C)c3Cl)c2)nn1 1857793676 FBXZZOMNNXBNFU-UHFFFAOYSA-N 531.932 3.067 5 40 KGBB Cc1cc(C)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(NCc3ccco3)c([N+](=O)[O-])c2)c(C)c1 12546729 VLSQMFWJJARSLF-UHFFFAOYSA-N 515.544 3.430 5 40 KGBB COC(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc([N+](=O)[O-])c1 103011945 WZYYCOYNBWQTQA-UHFFFAOYSA-N 570.580 3.280 5 40 KGBB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]21 110564775 UWOSZSPKPAQUJM-GYKHTSFTSA-N 545.548 3.217 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223916820 NWZGUUFISBJFBZ-KRWDZBQOSA-N 569.478 3.375 5 40 KGBB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224337811 QMHHKGJJWOKPJH-HXUWFJFHSA-N 525.027 3.266 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2ccc(C(=O)OCc3ccccc3[N+](=O)[O-])cc2C1=O 409177500 BLXHDSRFKQYMHM-DEOSSOPVSA-N 625.568 3.003 5 40 KGBB O=C1N[C@H](c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 3175225 AYUWKINOIQJQLF-YYDVJCTNSA-N 530.415 3.313 5 40 KGBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1Sc1nnnn1-c1ccccc1 100310625 BRYUBDNQEYMJEY-UHFFFAOYSA-N 523.600 3.233 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(Cl)cc1 105498448 GJQOGLQGSMAODG-VMOHIOPYSA-N 543.985 3.377 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223592138 LAJYKZQDYFRHEF-QFIPXVFZSA-N 518.636 3.393 5 40 KGBB CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCc3ccccc3C2)C1 8856846 DXLKWTMHTGHTIU-NRFANRHFSA-N 500.621 3.427 5 40 KGBB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224689265 YPXYNSWUHWQLAT-INIZCTEOSA-N 555.451 3.065 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408658759 IRDOWSLBAZHYEP-UHFFFAOYSA-N 501.492 3.317 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1 102920507 LLESZYSLNVYAIH-RMLRFSFXSA-N 533.541 3.290 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222488428 YTZCCDBFCQEJKK-QFIPXVFZSA-N 518.636 3.310 5 40 KGBB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222802035 BMDSXKJVBGESGK-MRXNPFEDSA-N 525.027 3.346 5 40 KGBB O=C(Nc1cccc(OC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1ccc([N+](=O)[O-])cc1 13305743 QSNFXMRYRGTQPZ-UHFFFAOYSA-N 511.512 3.087 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260956492 VZUKCAPJHMXHRC-QGZVFWFLSA-N 599.504 3.321 5 40 KGBB COc1ccc(Cl)cc1N(CC(=O)NCCCn1ccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 408612119 UGFLGYKDQJDETE-UHFFFAOYSA-N 521.983 3.164 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)CC1=O 408652638 DQRYPVPAOPEADW-IMAQQZIHSA-N 521.526 3.488 5 40 KGBB COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@@H]([C@@H](C)O)[C@H]6[C@H](C)O)c23)c54 1774042489 ZMNNNJBGHWVPLI-RPCZKNTGSA-N 548.544 3.283 5 40 KGBB CO[C@H]1[C@@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1CO 1584367 QEHOIJJIZXRMAN-CCNUMVSGSA-N 570.385 3.246 5 40 KGBB in-vitro O=[N+]([O-])c1ccc(S(=O)(=O)C(Br)(Br)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 3055344 JIDUEAFNHYHAPY-UHFFFAOYSA-N 544.155 3.152 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1 408573101 LXJYOMOTJXSJNG-UHFFFAOYSA-N 556.601 3.117 5 40 KGBB COc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)c3)CC2=O)c1 408642948 PXHHMCJBGSVPFC-HNNXBMFYSA-N 501.451 3.363 5 40 KGBB O=C1COc2ccc(C(=O)COC(=O)c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)cc2N1 102923667 ZYTGOGIBIQDXBF-UHFFFAOYSA-N 545.913 3.420 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223826859 ROOUZQNOKCGRET-KRWDZBQOSA-N 525.027 3.266 5 40 KGBB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1OC 408554535 TWFTTWYUZJDGNR-UHFFFAOYSA-N 529.571 3.459 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)cc1 408754105 PJYFUBKRVLXPGM-UJWNWPGJSA-N 531.546 3.445 5 40 KGBB COc1ccc(NC(=O)CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)c([N+](=O)[O-])c1 409333311 GIZGCQXTXPDNST-UHFFFAOYSA-N 546.616 3.198 5 40 KGBB Cc1ccc(S(=O)(=O)N2CN3CN(S(=O)(=O)c4ccc(C)cc4)CC(C(=O)c4ccc([N+](=O)[O-])cc4)(C3)C2)cc1 1838784 GAAINDDUVSEEHA-UHFFFAOYSA-N 584.676 3.007 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 8399972 GTELUAKDXTWIIO-XGLZOBASSA-N 686.585 3.238 5 40 KGBB CC(=O)Nc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(C)cc4[N+](=O)[O-])C(=O)[C@@H]32)cc1 110564244 MTOKWJDGSOBIRA-JLMYGFKKSA-N 542.548 3.378 5 40 KGBB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224990202 UQZMSYZBTWCSGG-FQEVSTJZSA-N 530.647 3.270 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408654533 GBDJQLCIEYXYMV-VMMMMIBESA-N 527.533 3.419 5 40 KGBB O=C(NC(=S)Nc1ccccc1I)c1cc([N+](=O)[O-])ccc1N1CCOCC1 22836135 HIFXZYGSASIJFZ-UHFFFAOYSA-N 512.329 3.163 5 40 KGBB Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2ccccc2C(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CC1 102820427 NSNASJXJWUFJPY-UHFFFAOYSA-N 555.613 3.033 5 40 KGBB CSCCCNC(=O)c1csc(-c2csc(CCNC(=O)[C@H](NSc3ccccc3[N+](=O)[O-])[C@H](C)O)n2)n1 104218781 KCBXOXCCOYYXSP-VBKZILBWSA-N 596.782 3.363 5 40 KGBB COc1ccc(N(CC(=O)NCc2cccc(CN3CCOCC3)c2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224716669 BXULQBRGPQPUBU-UHFFFAOYSA-N 568.652 3.256 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1ccccc1)(C(=O)O)N[C@H]2c1ccc([N+](=O)[O-])cc1 245263451 ADLHUOOROATLBW-GIRPNKPCSA-N 546.492 3.028 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409095170 HFBBQLGFPDNHFX-DLBLZJNESA-N 520.611 3.329 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223246462 LVVJZWJLDQQTFF-QFIPXVFZSA-N 518.636 3.391 5 40 KGBB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223467855 PXROBYWDWWPHGI-VWLOTQADSA-N 538.626 3.386 5 40 KGBB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224655556 PKGUFJJIOYMBSN-KRWDZBQOSA-N 537.038 3.490 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260979816 NWASOEMJNWWELR-GCJKJVERSA-N 564.661 3.100 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223205772 MHDRMRFETLDFPV-SANMLTNESA-N 582.679 3.454 5 40 KGBB Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c([N+](=O)[O-])cc1C 12555519 COQUDTOXPQTCLK-UHFFFAOYSA-N 500.499 3.175 5 40 KGBB O=C(CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 13163462 FFOPNAJEVFQWEJ-UHFFFAOYSA-N 506.890 3.212 5 40 KGBB Cc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@H]34)o2)c([N+](=O)[O-])c1 101179256 FHYPGWMIPPZGGM-PGRDOPGGSA-N 603.660 3.380 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 101275687 WQMCHSNDTJUYGO-PXMCIRSJSA-N 537.532 3.252 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1 103862459 QNYIXWHCQWUVMT-OBVMJLIASA-N 572.555 3.458 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@H]2[C@H]3c4ccccc4C34c3ccccc3[C@H]4[C@H]2C1=O 195528762 PNYLSUBREFHZOE-WTBKDAHISA-N 510.502 3.312 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408825337 RXYDSMSVYQEXAH-FJWZAKCXSA-N 523.567 3.199 5 40 KGBB O=C(CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(I)cc([N+](=O)[O-])cc1I 150405614 QFMUAHPDMVJEJP-VXGBXAGGSA-N 620.185 3.024 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223855451 FUHZHSFAJMWBQL-CQSZACIVSA-N 531.418 3.221 5 40 KGBB NC(=O)C[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657707 NKMFWUPNXDPLAP-VRTXKXEJSA-N 594.407 3.475 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(Br)cc4)C3=O)cc21 408535827 XAERZPKXLUEBGG-IUXPMGMMSA-N 546.359 3.223 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408664127 NPUSRJFHGCQSKE-YSWUJHBYSA-N 501.495 3.173 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 408934037 CHWHRSTTXLKBCM-OGHDXOPJSA-N 594.827 3.447 5 40 KGBB O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1 1355369 AQPUWJFWNRIIRM-UHFFFAOYSA-N 511.901 3.283 5 40 KGBB CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 16043765 JXRGSBIIKZZBOA-MRXNPFEDSA-N 509.924 3.010 5 40 KGBB O=C(CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 100239031 PKSIRCNAOOFKFO-VXGBXAGGSA-N 526.185 3.339 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccc(OC)cc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101140794 ORYHBVUSJKOALY-OLFWJLLRSA-N 504.543 3.002 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 101360182 JEBIMBIDHFBNFA-YDXRHMNESA-N 533.544 3.443 5 40 KGBB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)c23)C1 8670836 GWEGVOYITKNCGH-CQSZACIVSA-N 503.606 3.357 5 40 KGBB CC1=CC(C)(C)N2C(=O)/C(=C3\NC(=S)NC3=O)c3cc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)cc1c32 100121361 YENKMJLVZYLNJH-LELGYBIGSA-N 516.535 3.471 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224060480 JNZQQIKLBPZXGA-HSZRJFAPSA-N 532.663 3.435 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260813208 VBBYFPJFNYGFDU-LJQANCHMSA-N 516.620 3.145 5 40 KGBB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(C)c([N+](=O)[O-])c3)c(=O)n21 408974117 XJHCHPGJLOHBHM-WLGHQHAYSA-N 567.620 3.049 5 40 KGBB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1 409169883 SQUPOBHSSAJPEF-MRXNPFEDSA-N 512.592 3.409 5 40 KGBB COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)cc1OC 604405075 VLQURQZVBVCIQC-RWHZCGLLSA-N 544.608 3.297 5 40 KGBB biogenic O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)n1nnc2ccccc21 8837922 SQRGCEZSXCVBFE-LWSSLDFYSA-N 506.478 3.070 5 40 KGBB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c(OC)c1 44885663 NMBVFWDGEYYBKW-UHFFFAOYSA-N 507.546 3.355 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3I)CC2)c([N+](=O)[O-])c1 408575212 SXJHIKZBNMTNMH-UHFFFAOYSA-N 509.300 3.339 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C 2060993504 UMCMPZBLKLEWAF-RGRODRNRSA-O 615.898 3.225 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N(C)C)c(=O)n2[C@H]1c1ccc(C)cc1 409002455 UXIQRXGPACDZCS-YJADQXIJSA-N 506.584 3.081 5 40 KGBB CCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 2716681 LYWZMBYXVPTWEY-JVCXMKTPSA-N 534.569 3.393 5 40 KGBB O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1 12582043 ZTJXTTDBZHBYHJ-QHCPKHFHSA-N 509.540 3.455 5 40 KGBB O=C(NCCCCCCNC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 59608799 ZVTKMRCOTHJNKO-UHFFFAOYSA-N 582.662 3.427 5 40 KGBB COc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@@H]32)cc1 110564222 RDJJTHJQIAVOKS-IMBSWCNGSA-N 531.521 3.128 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222488489 YTZCCDBFCQEJKK-JOCHJYFZSA-N 518.636 3.310 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(C)c(C)c1 11691272 YMCATKKQDDFMCQ-TZELUYNPSA-N 500.555 3.363 5 40 KGBB Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(O)c4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 102925194 HKDBSVKMNUWTEH-RNLGNXJRSA-N 501.495 3.125 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224995407 IESSTNBJIWNXIA-RTBURBONSA-N 504.609 3.001 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1)S(C)(=O)=O 408548177 QFYZPZZCNTVYKT-UHFFFAOYSA-N 562.626 3.426 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409096124 FKSIQTCVFJJGQE-WVWKGNOCSA-N 527.002 3.371 5 40 KGBB CN(c1ccc(OCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1)S(=O)(=O)c1cccs1 13098033 NEZCLPYBPNJJSB-UHFFFAOYSA-N 505.530 3.042 5 40 KGBB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 59980684 GZCKWJBHAREUNH-SFHVURJKSA-N 561.638 3.388 5 40 KGBB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 103009084 CTPDGAHFHLXZGU-UHFFFAOYSA-N 526.974 3.263 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261069256 PGSWSPGXTMTVBQ-SJORKVTESA-N 599.504 3.464 5 40 KGBB Cc1ccc(C(=O)COC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1[N+](=O)[O-] 409178164 GXDGLQBXUKTDDZ-KRWDZBQOSA-N 557.364 3.035 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O 3341410 JOKJWIDIYUETKC-UHFFFAOYSA-N 532.465 3.158 5 40 KGBB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c1 30848785 RTNBGQBUFJJATE-UHFFFAOYSA-N 507.546 3.355 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224624453 ZMECMTQEXUGKFB-QHCPKHFHSA-N 560.673 3.278 5 40 KGBB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n21 409011231 FJAPVGHPQZYEHA-GOOXQAOHSA-N 567.620 3.130 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 101176655 FMSOKHPOUFNZLM-JVCXMKTPSA-N 534.569 3.249 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 101360171 XAZHWDYKSSFUII-MOLUGRFGSA-N 533.544 3.443 5 40 KGBB CSCCCNC(=O)c1csc(-c2csc(CCNC(=O)[C@H](NSc3ccccc3[N+](=O)[O-])[C@@H](C)O)n2)n1 104218784 KCBXOXCCOYYXSP-JLTOFOAXSA-N 596.782 3.363 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223204095 FXYPJPKOOGRKSI-XMMPIXPASA-N 542.589 3.483 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260943583 PMHWTTRSPAGOSI-QGZVFWFLSA-N 599.504 3.321 5 40 KGBB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)ccc1OCC(=O)N1CCOCC1 103003339 QLWPEGSXAHNQDI-HNNXBMFYSA-N 535.937 3.069 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 105498425 RAMUWRJUNQELSE-ZMUHTPIZSA-N 529.958 3.074 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223118714 WFLFKQSZKGVXBD-LJQANCHMSA-N 504.609 3.003 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)OC(C)C)C2=O)o1 409398576 DPVXJJQXURFWEW-CHHVJCJISA-N 521.866 3.051 5 40 KGBB COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1 12520947 VSJZNZOEOBAGQX-UHFFFAOYSA-N 512.544 3.423 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101484003 WXISZQRTXDFNMX-NIVHOULJSA-N 549.543 3.143 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101572093 NUBVRMKFFZDWDT-GBRARVNLSA-N 551.559 3.293 5 40 KGBB COc1cc(C(=S)N2CCOCC2)cc(I)c1OC(=O)c1ccc([N+](=O)[O-])cc1 102034110 FCCPLXFEMOFLAW-UHFFFAOYSA-N 528.324 3.435 5 40 KGBB CC1(C)C[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@@](C)(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 102179082 LWJUFVNILVPQPC-KSFYIVLOSA-N 540.620 3.345 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222468874 NWASOEMJNWWELR-PGRDOPGGSA-N 564.661 3.100 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223072947 LYXWDQMRCCQOOY-IBGZPJMESA-N 534.635 3.011 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(C)cc1 408832052 QZEUDGIZKSWPPL-ACEGTKJHSA-N 513.959 3.374 5 40 KGBB CCOc1ccccc1N(S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 9288304 WUBPQQDYGHSRIZ-UHFFFAOYSA-N 507.502 3.486 5 40 KGBB O=C(COC(=O)c1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 100050033 NQSWMPOGCDYAOJ-UHFFFAOYSA-N 537.393 3.491 5 40 KGBB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 214303851 XIFYUKCQUIMDDF-HYARGMPZSA-N 527.555 3.468 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C 222697274 SKZQFDLRIMSDDS-IBGZPJMESA-N 518.636 3.310 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223381167 UMLQQJGOYNONTA-RUZDIDTESA-N 554.625 3.352 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 229631844 ATOMWAFPYOZNLP-KTJVCJKDSA-N 524.489 3.352 5 40 KGBB O=C(CN(C(=O)c1ccccc1[N+](=O)[O-])N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 408684874 OIOQOGFLUKOBTC-LATRNWQMSA-N 524.327 3.405 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(C)cc1 408826057 BKUBXWHRVHTPBM-YOKWNPFVSA-N 523.567 3.032 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223068401 BFOIFEJUFOBNPZ-IBGZPJMESA-N 504.609 3.003 5 40 KGBB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2OC)C1 408673093 YOFMRFVXBQXMME-AWEZNQCLSA-N 520.336 3.463 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(F)cc1 101164108 SNUOIOLIIQYOFK-SQEVGAHWSA-N 504.518 3.194 5 40 KGBB CC1(C)C[C@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@](C)(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 102179093 LWJUFVNILVPQPC-AOMKIAJQSA-N 540.620 3.345 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(SC)cc1 105499308 BNSWTYRAJYYDSL-JCAJYURWSA-N 541.607 3.143 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccccc1OC 409099764 LLRMDSWYONFRRL-FNUHDPNESA-N 601.479 3.489 5 40 KGBB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2c1 14275677 RHIZWPVVEMQKHB-UHFFFAOYSA-N 500.562 3.126 5 40 KGBB CC(C)C[C@H](C(=O)O)N1C(=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 245238050 DGMZWXRLDGCVLP-HLXBYIJVSA-N 543.623 3.317 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408905971 GSRCNZPOVNNUOP-LYRGBEMXSA-N 583.619 3.131 5 40 KGBB CC(C)COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 107938347 UUHKKKYLNLRQDG-UHFFFAOYSA-N 527.647 3.303 5 40 KGBB NC(=O)C[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408657711 NKMFWUPNXDPLAP-XYZPLQHNSA-N 594.407 3.475 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@@H]4C3=O)cc2)c1 408684089 JKZFCBLBOATIEF-QRFZFNIYSA-N 505.483 3.101 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccccc1OC(C)C 408821396 GYGLQTRZOUKEPE-ZYDFGXJWSA-N 551.577 3.222 5 40 KGBB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 2693449 JJHODRHYZNZABE-QKSFETHESA-N 589.582 3.145 5 40 KGBB CC[C@@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C 102909383 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3.182 5 40 KGBB O=C(CNC(=O)c1cccs1)NCC(=O)OCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 100356032 WVRBHOGNCZWWLU-UHFFFAOYSA-N 531.930 3.374 5 40 KGBB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O 217402363 ZRJWELUCTUFVLP-BHIFYINESA-N 506.427 3.268 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222665909 LTYOXQQZHLNRRZ-AWEZNQCLSA-N 531.418 3.139 5 40 KGBB O=C1[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 247342338 SQRGCEZSXCVBFE-SBFWRKJZSA-N 506.478 3.070 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 105497447 APPLRHWSNOWONM-YOGOOIESSA-N 604.435 3.192 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223291759 FMDCKCQHXIBRRU-QFIPXVFZSA-N 518.636 3.391 5 40 KGBB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223396196 QKRGDGWCVGAGHW-ZDUSSCGKSA-N 503.628 3.386 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 408733876 BSNQDSPBWVVQHV-RWTNITNYSA-N 553.593 3.210 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)c1 408768989 KSSHYJDMSXPMGL-MFUBYVTQSA-N 587.570 3.405 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409084919 NJOSPOJEHISVCV-KHVWPYCOSA-N 619.406 3.091 5 40 KGBB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6133864 BSQSJSQLSZIVQH-DEOSSOPVSA-N 532.605 3.488 5 40 KGBB COc1cc(C(=O)N[C@@H](CCSC)C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OC)c1OC 17577323 HYIOOIQUXJGZJQ-SFHVURJKSA-N 536.559 3.082 5 40 KGBB COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1C[C@H](C)N(C(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2OC)C[C@@H]1C 100055021 VWMCNIISDXYVGL-HOTGVXAUSA-N 558.592 3.027 5 40 KGBB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222406082 JEANLYVTODSNDI-FQEVSTJZSA-N 524.599 3.262 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223381314 LXWQFPWANBLSGN-RUZDIDTESA-N 554.625 3.352 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224632036 YFBNNUJADVXWBM-KRWDZBQOSA-N 525.027 3.265 5 40 KGBB COc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)c3)CC2=O)cc1 408656194 HKGMHSBZSYAFEW-OAHLLOKOSA-N 501.451 3.363 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408671876 UIUHSLFOMPIVJH-FHQRFLIISA-N 501.495 3.173 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409036475 WGEAWQWLNILIJV-LAUBZIAYSA-N 635.743 3.254 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1ccc(OC)c(OC)c1 101252653 HHSITUCNLTVCII-OLFWJLLRSA-N 504.543 3.474 5 40 KGBB 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Cc1ccc(N2C(=O)[C@@H]3[C@H](c4cccc(O)c4)N[C@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 229977898 HKDBSVKMNUWTEH-FAWUNYRSSA-N 501.495 3.125 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260988123 PIHBQLOQWOOVHW-OALUTQOASA-N 504.609 3.001 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)C(=O)O 409376309 WYKVFTHSDDQJQI-SFTDATJTSA-N 508.439 3.078 5 40 KGBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 12546854 DRXGSBNNIVHQHF-UHFFFAOYSA-N 502.593 3.210 5 40 KGBB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 33414973 HDGSEXQSRBDWJJ-UHFFFAOYSA-N 504.952 3.472 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C 100820918 LKBXABTXMOOSAW-OLFWJLLRSA-N 527.493 3.425 5 40 KGBB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 96787034 KYEKUJPSDLTDEW-GIWBLDEGSA-N 519.466 3.361 5 40 KGBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100356800 ZGKKPIWWHKICTN-KHODRUNXSA-N 502.479 3.166 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(OCC)cc1 100820942 TUUVAJPXSXBTQO-TZELUYNPSA-N 516.554 3.145 5 40 KGBB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 100959390 XPPOQJRWLZLJQW-ZFFYZDHPSA-N 526.505 3.374 5 40 KGBB COc1cccc(OCCNC(=O)c2ccc(CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)c1 224833698 HEQOKHYXRVZJFA-UHFFFAOYSA-N 529.571 3.387 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccccc1OC(C)C 408836046 PNUNVZUNQFVFGD-XOYGFPHKSA-N 507.568 3.494 5 40 KGBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1OC 103074092 FOAJRJMMVZFKNW-UHFFFAOYSA-N 571.524 3.442 5 40 KGBB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408829349 PJIZRNQTTHEITO-OVHOFWQVSA-N 527.864 3.495 5 40 KGBB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1 23042590 AWFDRUFYHIZQBR-UHFFFAOYSA-N 501.609 3.164 5 40 KGBB CCC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6077773 KBMMGMOINMLGFC-DEOSSOPVSA-N 546.588 3.208 5 40 KGBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1 20801284 YWAZZZDCZRABTN-UXHICEINSA-N 519.480 3.142 5 40 KGBB CCOc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)cc1OCC 103041207 MZXCSCVMLIMAFO-UHFFFAOYSA-N 534.635 3.385 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223117334 PQPPTLMAAAAKDM-QZTJIDSGSA-N 522.599 3.140 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408673703 XQQHFEAOJOBJGJ-LTSYSURUSA-N 503.511 3.397 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1OC 409086145 FVFLUXNABVAJFS-QFVBLGFASA-N 506.584 3.020 5 40 KGBB O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)Nc1ccc(F)cc1F 12600917 LMHMGRSWXHDBMH-UHFFFAOYSA-N 517.894 3.109 5 40 KGBB O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)Nc1ccc2c(c1)OCCO2 32124760 AQISTGHASHTMHF-GRSHGNNSSA-N 517.541 3.125 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222529195 LWUAKELUOJKKQH-OAQYLSRUSA-N 525.027 3.346 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408689407 YXTKAUQGXRFLAH-KIXOFYLOSA-N 555.543 3.366 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409050685 YNOGDEQCIYGNOQ-GOWBIRFASA-N 737.525 3.270 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@@H]2[C@H]3c4ccccc4C34c3ccccc3[C@H]4[C@H]2C1=O 25501917 PNYLSUBREFHZOE-VWOKSHPVSA-N 510.502 3.312 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cc(C)cc(C)c1 96321738 QGHUYHGOZVVEIF-KGBRYYHFSA-N 500.555 3.363 5 40 KGBB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408672573 VMAHQPLREYSVCK-GBWAXLIHSA-N 513.506 3.111 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 409337376 SXXSCTLDSFKFCO-MFUBYVTQSA-N 553.593 3.122 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408770030 RXBRXZNOJYSFNL-OFHGOEMBSA-N 588.436 3.486 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3ccc(C(=O)O)cc3)C2=O)o1 409398757 GJAUAEBYZMWGBD-WQRHYEAKSA-N 521.438 3.345 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)S(C)(=O)=O 409411627 YDMQTNOACCGAMU-UHFFFAOYSA-N 562.626 3.426 5 40 KGBB COc1ccc(CNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)cc1 1547205954 BAJKZOCHVLWNJL-LVKNLMQBSA-N 500.555 3.246 5 40 KGBB biogenic CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 19923952 DSYJELXGDBWBPV-DEOSSOPVSA-N 523.542 3.460 5 40 KGBB O=C1[C@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101491303 JKKVNHRVSMWZCJ-HZTMJRFTSA-N 519.517 3.135 5 40 KGBB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)cc1Cl 408531104 MADGCEASBJFHBY-WSVATBPTSA-N 531.934 3.122 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 408734856 KQJMLJPTCMZNKZ-QUYTYNJFSA-N 527.555 3.097 5 40 KGBB COC(=O)[C@@](NC(=O)c1ccccc1C)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F 1898968 YSCSYIIMEUAKFL-HXUWFJFHSA-N 558.516 3.466 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 95100700 HKTOWLWRBVMDOR-UHYRIJSISA-N 667.425 3.461 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101564210 JPZGPTZBSNSDLF-ZASNTINBSA-N 551.559 3.293 5 40 KGBB COc1cc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c(C)cc1[N+](=O)[O-] 8693834 QMUFPPJYTCDJPR-HOTGVXAUSA-N 519.576 3.374 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)S(C)(=O)=O 10315337 XYKRCOMLBJCCTJ-UHFFFAOYSA-N 500.499 3.037 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222583082 GEDRWAKYESKOIK-FQEVSTJZSA-N 555.053 3.355 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408832969 SLLWMKAFSOHGFI-XOYGFPHKSA-N 507.568 3.494 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccc(F)cc1 103708382 FVQGZHIEZXIJEK-FCKOQQNDSA-N 536.585 3.446 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 97967589 BQMPDJURFBZJIB-QWEWAYBVSA-N 576.606 3.080 5 40 KGBB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br 103070449 PQMHGGUNKPGYBU-LQPUYASZSA-N 561.798 3.070 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223613791 BZPBDHFRAHNABZ-QFIPXVFZSA-N 548.662 3.400 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260952196 JYNTXCIAXPDGNL-PMACEKPBSA-N 518.636 3.310 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409081886 ORZZPOWUBZNLPB-LYFUXTGPSA-N 604.435 3.192 5 40 KGBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCCN1CCOCC1 19842861 KBFMMYPHECTCPG-UHFFFAOYSA-N 525.631 3.003 5 40 KGBB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 8897510 FIQXDJVETJEGGY-UHFFFAOYSA-N 510.620 3.380 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c(=O)n4cccc(C)c4nc32)cc1OC 100757036 ZKLLELMIWBVXCM-UHFFFAOYSA-N 567.602 3.356 5 40 KGBB biogenic COc1ccc(N(CC(=O)NC[C@@H](C)NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 197886435 CFHGIDJAZJOLRD-HSZRJFAPSA-N 830.851 3.249 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408941575 WFEQSBHJAMGTIO-PBDXZUMESA-N 618.462 3.495 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225564089 PXMOZXCYNQNPIH-SANMLTNESA-N 552.653 3.364 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225584383 LOPMMNOQDCMXOW-VWLOTQADSA-N 538.626 3.055 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cc([N+](=O)[O-])ccc1Cl 103629273 AYQXJVMUWYHODN-MOIGBAQBSA-N 551.943 3.308 5 40 KGBB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224295685 UKVDKFVZJISDJP-HXUWFJFHSA-N 525.027 3.266 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)CC1=O 408664207 OBRIQVSFXPBCII-AWEZNQCLSA-N 546.448 3.271 5 40 KGBB C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@H](O)[C@@](C)(O)[C@@H]3O)c21 5497009 OMDANBMKOUVKAG-GZCCEZQTSA-N 508.523 3.398 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101468686 CWAFBVSSLNKRAU-RHRDVFBWSA-N 549.543 3.143 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 103629285 YVXQCUZVZCWWRC-SOGDNZEHSA-N 551.943 3.308 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408654032 GBDJQLCIEYXYMV-PZZFMAPHSA-N 527.533 3.419 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408673014 WDRAONKRISEZKN-YSWUJHBYSA-N 503.511 3.397 5 40 KGBB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)ccc1Cl 409170515 WAYHLXBZEJBLJY-FRKPEAEDSA-N 521.891 3.424 5 40 KGBB O=C(CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br 100239038 PKSIRCNAOOFKFO-NEPJUHHUSA-N 526.185 3.339 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 229906425 WNYNYQIBABOJEV-YWNPBTLJSA-N 511.332 3.097 5 40 KGBB Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)cc3)nn12 112234502 OVPKHNGWJSWUGU-UHFFFAOYSA-N 524.588 3.033 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224756105 MGQPLMPORBRLPV-QFIPXVFZSA-N 522.599 3.080 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225513400 IMXNKIYNAYOUJK-VWLOTQADSA-N 538.626 3.055 5 40 KGBB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225546603 RHAVFLJVFOHYAL-HXUWFJFHSA-N 505.593 3.013 5 40 KGBB CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21 409014595 NDNIGFWNUHYZGZ-ZMIGGIFCSA-N 567.620 3.130 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1 112247658 STKZLARBDQNKAV-UHFFFAOYSA-N 546.627 3.459 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223019550 JWZNAWMGJPSBLI-IBGZPJMESA-N 504.609 3.003 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c2)CC1=O 408655249 GTBBTKSWELFWJS-CZAAIQMYSA-N 519.510 3.408 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1C 409141123 HNHWUFQWUUXHEI-LJQANCHMSA-N 512.548 3.279 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1 101109659 YYMNIVJGSZGKRI-NFFVHWSESA-N 513.466 3.117 5 40 KGBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC(=O)c2ccc(NC(C)=O)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 103399820 ZWRFWSGNRQBKAH-DEOSSOPVSA-N 537.525 3.361 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1OC 100758381 DOJNZNVQCDZMAJ-UHFFFAOYSA-N 513.554 3.220 5 40 KGBB biogenic CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222452074 BLQPKKLHPWNSAU-FQEVSTJZSA-N 524.599 3.262 5 40 KGBB CSCC[C@@H](NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1)C(=O)O 2117331 HEZVUAKXVIXVMG-ZCWPUFOUSA-N 522.377 3.451 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224847531 WTDWZIDXCMJCPO-UHFFFAOYSA-N 518.636 3.452 5 40 KGBB CCCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(C(=O)OCC)cc3[N+](=O)[O-])CC2)cc1 408573797 OIBWJJBHSUUSGX-UHFFFAOYSA-N 500.577 3.397 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408668141 QXASSMIZNJTQQZ-XPGWFJOJSA-N 507.499 3.242 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408673010 WDRAONKRISEZKN-LTSYSURUSA-N 503.511 3.397 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC 409100870 XCYPLKYEXVEJKB-QFVBLGFASA-N 506.584 3.020 5 40 KGBB O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@]2(O)CCCC[C@H]2C1 1547138180 VDTCPNSEQMKMAU-LEWVUYOSSA-N 518.614 3.075 5 40 KGBB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6077568 HXWWLSUKAMPXAG-XMMPIXPASA-N 532.605 3.488 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccc(OCC)cc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101111268 OZAWCAJFGVVWEK-JVCXMKTPSA-N 518.570 3.392 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 105497894 LKMJRXVNZJUFAY-BYHQVZLYSA-N 604.435 3.192 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225075842 NVKDSCPKBNSHOM-VQTJNVASSA-N 518.636 3.310 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408673702 XQQHFEAOJOBJGJ-FHQRFLIISA-N 503.511 3.397 5 40 KGBB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 408679093 CCZLPTYMLOYJFZ-RAGBBULCSA-N 505.527 3.027 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1 103863093 XCYYMENVLLKSAR-HVUZKSCUSA-N 572.555 3.458 5 40 KGBB CC(=O)Nc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(C)cc4[N+](=O)[O-])C(=O)[C@@H]23)cc1 195529669 MTOKWJDGSOBIRA-SGDZTBBFSA-N 542.548 3.378 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225607510 RVJQPJQZDUAPDE-DEOSSOPVSA-N 559.044 3.400 5 40 KGBB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1 2663089 WTYQZKFMUDXQJI-UHFFFAOYSA-N 503.464 3.339 5 40 KGBB O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 16384453 AVNIGNZHJQZAHR-UHFFFAOYSA-N 509.441 3.321 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc(OC)cc3)cc3c(=O)n4ccccc4nc32)cc1 100758473 RDRRWXBETKJJTJ-UHFFFAOYSA-N 509.566 3.319 5 40 KGBB biogenic COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 20239369 WCISUBXQBWOYLD-UHFFFAOYSA-N 524.599 3.456 5 40 KGBB Cc1c(C(=O)c2no[n+]([O-])c2C(=O)c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-] 104133357 BRPFSTYEBZYKHF-UHFFFAOYSA-N 558.416 3.253 5 40 KGBB NC(=O)C[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408654175 JYDUQTDTEHDYBW-RGMHLAMDSA-N 622.417 3.158 5 40 KGBB CCSC(SCC)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823506 AWGRNQHDEZHLSJ-ODAXIHTASA-N 619.671 3.474 5 40 KGBB CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC[C@@H]2CCCO2)=C(C)N1 101404898 WGAFSIDTWRASFJ-AFMDSPMNSA-N 565.579 3.231 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222594171 PUAMCFULYXYVSI-GOSISDBHSA-N 528.562 3.093 5 40 KGBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)cc1N1CCOCC1 9720316 QQYDZACRPZNCFO-UHFFFAOYSA-N 501.392 3.249 5 40 KGBB CC(C)COc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 107893333 TZHJWAOFTLOSFH-UHFFFAOYSA-N 527.647 3.303 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409039089 WEVHKQFWFPCEKE-XFOXHJFNSA-N 632.047 3.016 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 34138470 HRMCJRHHJWUSRI-JAORQVBISA-N 511.581 3.134 5 40 KGBB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2 3293921 VUFWFAZMXBWQQF-LBPRGKRZSA-N 524.573 3.157 5 40 KGBB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 20452022 YJDGWQKTTFLPLG-UHFFFAOYSA-N 515.500 3.175 5 40 KGBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1cccc([N+](=O)[O-])c1 20801067 PKYZVGXIGGYRHX-PMACEKPBSA-N 519.480 3.142 5 40 KGBB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 97981577 QYAOENAEURLZIQ-UHFFFAOYSA-N 549.959 3.278 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)c1ccc(OCC)cc1 101110749 HFJVVLZBWSZOIG-JVCXMKTPSA-N 518.570 3.311 5 40 KGBB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225117881 DVCUGZDIUGUUEP-OAHLLOKOSA-N 508.578 3.183 5 40 KGBB CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3[C@@]1(C)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 245231643 HKTOWLWRBVMDOR-FYVIMPCRSA-N 667.425 3.461 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409100867 XCYPLKYEXVEJKB-JDCXBEBJSA-N 506.584 3.020 5 40 KGBB C[C@@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 5327879 BEUSXTJFSNEHDV-HQKIHSOMSA-N 541.391 3.067 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c(=O)n4ccccc4nc32)cc1 101041376 NNUDCYZOLAFUFF-UHFFFAOYSA-N 523.549 3.039 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222529633 LPYHALQBGPNQGG-XMSQKQJNSA-N 564.661 3.100 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223658193 PQSYTTOWAFROQV-JOCHJYFZSA-N 548.662 3.400 5 40 KGBB 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(=S)sc1[C@H]2c1ccc([N+](=O)[O-])cc1 245225702 GAPFNOFLSGAECV-CQXVLEBTSA-N 503.583 3.272 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261020967 IKBSIAZDFMPAFP-IRXDYDNUSA-N 599.504 3.464 5 40 KGBB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)Nc1ccc(F)c([N+](=O)[O-])c1 16035416 MFSJKMFLWUKJCX-UHFFFAOYSA-N 513.503 3.276 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1cc(OC)c(OC)c(OC)c1 102747566 QWWMBDCEQWZYSD-QCWLDUFUSA-N 534.569 3.482 5 40 KGBB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)nn12 112234565 IRQABEGOZUSAME-UHFFFAOYSA-N 524.588 3.033 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408832973 SLLWMKAFSOHGFI-YJADQXIJSA-N 507.568 3.494 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)Cc1ccc(OC)cc1 103628988 IQOKEZUWBQCJST-BXVZCJGGSA-N 512.522 3.146 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222529133 LWUAKELUOJKKQH-NRFANRHFSA-N 525.027 3.346 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260933414 HXWGIXHRFMOYQI-UGKGYDQZSA-N 518.636 3.391 5 40 KGBB O=C(N[C@H]1CCCc2ccccc21)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 25397973 PIUOWEQJTMUHGH-QHCPKHFHSA-N 528.631 3.026 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222594230 PUAMCFULYXYVSI-SFHVURJKSA-N 528.562 3.093 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223913553 RISFNRPOAQDCDJ-INIZCTEOSA-N 585.477 3.075 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225187441 CJUZAKWJCQZDPX-IAGOWNOFSA-N 525.027 3.346 5 40 KGBB COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 20239385 RCBRSUZUOUOCMK-UHFFFAOYSA-N 513.572 3.475 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 102896201 WQMCHSNDTJUYGO-XOSJJEKJSA-N 537.532 3.252 5 40 KGBB O=C1S/C(=C\c2ccc(Oc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 106739024 PEYJXFLVCLIAMR-QJOMJCCJSA-N 605.633 3.482 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222525208 GZNFHPNSFOSURO-WZONZLPQSA-N 534.635 3.092 5 40 KGBB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223467721 NOMFOSARQQKZBU-VWLOTQADSA-N 538.626 3.386 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224016009 OMIKCIRTZIEKKX-HXUWFJFHSA-N 554.625 3.352 5 40 KGBB COC(=O)c1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c1 409148691 ZTLWGSANGRXZTN-HXUWFJFHSA-N 526.575 3.368 5 40 KGBB CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1ccc([N+](=O)[O-])cc1 20801276 YWAZZZDCZRABTN-WOJBJXKFSA-N 519.480 3.142 5 40 KGBB CC(C)[C@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 101590559 RLEROXCDBSOSTQ-XTGAJNFRSA-N 521.533 3.285 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 260800090 OPHFUURETFDRAP-LJQANCHMSA-N 546.646 3.236 5 40 KGBB Cn1c(=O)c2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(-c3ccc([N+](=O)[O-])cc3)nc2n(C)c1=O 11758230 DUFRZLFKAOKFCT-UHFFFAOYSA-N 546.487 3.352 5 40 KGBB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 25514185 RIBAYXPIBAGAJP-UHFFFAOYSA-N 517.995 3.411 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 101169730 MKHIWBUUXUHJHX-ZQSIGOJWSA-N 545.552 3.271 5 40 KGBB CC(C)[C@@H]1N[C@@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12 101590563 RLEROXCDBSOSTQ-CHCBTGSZSA-N 521.533 3.285 5 40 KGBB CCOc1ccc(CCNC(=O)[C@@H](CCSC)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OCC 102982348 BKZPXVOVWINBKH-HSZRJFAPSA-N 610.755 3.306 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260981621 BCYGHPNJQPOCRD-QGZVFWFLSA-N 522.599 3.140 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1 408575475 VCEVQHQRBLEQGC-UHFFFAOYSA-N 521.393 3.371 5 40 KGBB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1[N+](=O)[O-])OCO3 6446155 XXSOWKHNAPRZPF-UHFFFAOYSA-N 537.506 3.285 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc([N+](=O)[O-])cc(Br)c4O)c(=O)n32)cc1OCC 408939150 IBDAMUZENJPGFO-FSBBIFGZSA-N 604.435 3.192 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409094846 AEARUCVUBPOCGN-KIHONOKQSA-N 631.505 3.497 5 40 KGBB Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 12493736 ZVXIFUFJRBEJLU-UHFFFAOYSA-N 502.578 3.072 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] 103003204 JGVCMHIVSIOWNF-RBJSKKJNSA-N 555.653 3.385 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260950985 JTMJODZOXPFPEA-MOPGFXCFSA-N 504.609 3.001 5 40 KGBB COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)N2CCOCC2)cc1 38139523 OAQIOESKHIUIDC-RUZDIDTESA-N 540.598 3.208 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223775939 ALCBBQKWWGEYRO-IBGZPJMESA-N 546.646 3.154 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2C1=O 409179123 KGYCXFNXAYAHLY-XMMPIXPASA-N 625.568 3.003 5 40 KGBB Cc1c(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccc([N+](=O)[O-])c4)cc3C2=O)c(=O)n(-c2ccccc2)n1C 2279067 VOZZMIQMFGPLPV-UHFFFAOYSA-N 540.488 3.233 5 40 KGBB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2552049 CCMVNJGXZCODKQ-UHFFFAOYSA-N 501.502 3.431 5 40 KGBB Cc1ccccc1OC[C@H](O)CN(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@H](O)c1ccc([N+](=O)[O-])cc1 40156590 OTNRKAVNOJELSV-SDHSZQHLSA-N 511.531 3.320 5 40 KGBB C=C/C=C\C(=C(\C)CC(=O)/N=c1/c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1C[C@@H]1CCCO1)[N+](=O)[O-] 102811229 CTJVMOBZYZQZEB-JIWSRMKWSA-N 561.595 3.424 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225654946 QTUXAEJGHMMCFR-LAUBAEHRSA-N 552.625 3.231 5 40 KGBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccc([N+](=O)[O-])cc4)C3)cc2)cc1 408637377 JNWODCQSDWPOJT-LJQANCHMSA-N 538.534 3.450 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OC)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408941578 WFEQSBHJAMGTIO-ZXJHQIPZSA-N 618.462 3.495 5 40 KGBB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1ccc([N+](=O)[O-])cc1 2262633 WAABSPRJXGNMQV-UHFFFAOYSA-N 516.539 3.338 5 40 KGBB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 102449441 WRXUBMCDPVMCFP-NVXWUHKLSA-N 528.974 3.470 5 40 KGBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 140133663 PWWNLHJIJKGGJO-UHFFFAOYSA-N 568.593 3.020 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c(C)c2)CC1=O 408653837 FLEXEBMHVDMUPE-QRXUIINQSA-N 557.559 3.428 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224930261 GQDGTADWXCACNI-HSZRJFAPSA-N 548.662 3.257 5 40 KGBB O=C(CN1C(=O)c2ccc(C(=O)OCc3cccc([N+](=O)[O-])c3)cc2C1=O)OCc1cccc([N+](=O)[O-])c1 409178283 LTTINMVDMZTQNQ-UHFFFAOYSA-N 519.422 3.199 5 40 KGBB CCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 102548986 HKTXZHYXSPGDFU-OLFWJLLRSA-N 504.543 3.303 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222869116 SYXVBVJAXYRBRQ-AREMUKBSSA-N 568.652 3.064 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261033025 XNWKFSJVQKWMJD-KNQAVFIVSA-N 548.662 3.400 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1 408689409 YXTKAUQGXRFLAH-NQNGDELMSA-N 555.543 3.366 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408934035 CHWHRSTTXLKBCM-IABUVPNTSA-N 594.827 3.447 5 40 KGBB CCSC(SCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823510 AWGRNQHDEZHLSJ-KAOXLYBCSA-N 619.671 3.474 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCOC(C)C)c2=N)cc1OC 101234989 YYECPLLTCZCOOG-UHFFFAOYSA-N 533.629 3.242 5 40 KGBB CCOCCCn1/c(=N\C(=O)/C=C\C=C\SC)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 205447593 NFIDEKLGVZPWOT-PVJGQIIGSA-N 510.616 3.421 5 40 KGBB COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)[C@H](c3ccco3)C2)cc1 64750461 JNJSSTSBURTINL-IBGZPJMESA-N 527.511 3.135 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224014096 FQOOGKUKGZZSAJ-QFIPXVFZSA-N 564.661 3.102 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409099517 NYFSJEGBDZGPMN-NWKGEQBZSA-N 678.505 3.339 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409141964 OXMTVDXYFDCSFY-JGTYQCAFSA-N 537.594 3.422 5 40 KGBB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 2140220 FVTOEQCNZVBCID-PJFSTRORSA-N 544.848 3.176 5 40 KGBB biogenic COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)NCCCN(C)C)cc3c3ccnc2c31 8792117 QLOSPFYSMSYLQA-MRXNPFEDSA-N 502.571 3.444 5 40 KGBB biogenic CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225036065 JYNTXCIAXPDGNL-VQTJNVASSA-N 518.636 3.310 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)cc3O)c(=O)n2[C@H]1c1cccc2ccccc12 408917703 AEVCYGJMRMZGQG-IZBTWGKQSA-N 531.546 3.271 5 40 KGBB COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O 409383266 SVVFPUWJEKWOBV-SVBPBHIXSA-N 668.564 3.245 5 40 KGBB O=C1[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 15972793 LGASVEHONPBZMB-IMBSWCNGSA-N 507.506 3.244 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)n3nnc4ccccc43)[C@@H]2C1=O 104104379 WUNSSEYWRRNUQX-JBXUNAHCSA-N 520.505 3.378 5 40 KGBB COc1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1NC(=O)c1ccco1 105306525 FJFZODACLQEFOL-UHFFFAOYSA-N 525.543 3.412 5 40 KGBB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225718568 JFXPSZAUBSHZEF-QGZVFWFLSA-N 569.478 3.313 5 40 KGBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@@H]1c1ccc([N+](=O)[O-])o1 408730092 FHILJXAZVDBBKX-UBWHZCOUSA-N 524.338 3.421 5 40 KGBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100398107 JIUCWZWVBOAKDE-GOSISDBHSA-N 548.464 3.215 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225218538 RIDQYXZEKHPWJI-KRWDZBQOSA-N 599.504 3.466 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3cc(OC)c(OC)c(OC)c3)C2=O)o1 409407694 GURMSVCOLNQBMM-YVLHZVERSA-N 581.490 3.312 5 40 KGBB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1 12531149 NPBAAQXHETYTJX-UHFFFAOYSA-N 504.546 3.175 5 40 KGBB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 100959395 XPPOQJRWLZLJQW-WSOYEBOPSA-N 526.505 3.374 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 164652790 VKGQNKIZCPOKIL-XXMKCSCWSA-N 643.516 3.314 5 40 KGBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c2=O)=N1 409037599 SYUVAQKRYLHVNX-DMVFFGLYSA-N 544.383 3.175 5 40 KGBB COc1ccccc1N1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 20239083 GPVCXKYPVFCASJ-UHFFFAOYSA-N 510.572 3.148 5 40 KGBB COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@@H]43)C2=O)cc1 98008892 WZRZQGAKQAARFH-IRPSRAIASA-N 541.564 3.120 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408854086 XGALQFZJCGGXIN-VZIOXZNFSA-N 553.593 3.208 5 40 KGBB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 2135658 FTHKGHUHDABXSF-UHFFFAOYSA-N 531.528 3.439 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cccc(OC)c1 2168417 ICHCBOHNTNJBGW-UJWNWPGJSA-N 531.546 3.445 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cc(Cl)ccc1[N+](=O)[O-] 103629262 HQJXAGDRVNBRQN-MOIGBAQBSA-N 551.943 3.308 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223758527 MMKYVTXPVYRDMH-SANMLTNESA-N 598.678 3.154 5 40 KGBB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224033246 TZYNJXDVCOZXLV-INIZCTEOSA-N 525.027 3.346 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4O)c(=O)n32)cc1OCC 408933185 IFJHYTSCROSDPA-PKZJLGKPSA-N 559.984 3.083 5 40 KGBB COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n21 408933961 BWLKYFIGYIKLBO-YMAYPHAPSA-N 633.433 3.480 5 40 KGBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 2139593 OJOMDXAGLRIWSM-DLBLZJNESA-N 542.573 3.496 5 40 KGBB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 9360589 WDNXYEDIYPHMHU-ZLNRFVROSA-N 519.466 3.361 5 40 KGBB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3O)c2=O)=N1 103827031 CIHVURZKUPYFQD-MFUBYVTQSA-N 553.593 3.210 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409041413 VSOIYDXVMVUMIH-XFOXHJFNSA-N 676.498 3.125 5 40 KGBB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)cc1 409411706 KGLODOPFQICCOW-UHFFFAOYSA-N 578.625 3.208 5 40 KGBB O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)Nc1c(I)cc(I)cc1C(=O)O 150342384 OHDCXIMWRSPLGI-UHFFFAOYSA-N 627.154 3.394 5 40 KGBB COc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224965838 WUSAMCYNHCNHDK-IBGZPJMESA-N 546.646 3.236 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225506941 MNDWWPCUACGCSQ-WMZHIEFXSA-N 518.636 3.391 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224834571 APQLWBKVWWDJAI-SFHVURJKSA-N 564.636 3.375 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409102081 CJZLZEKVZBSREG-WLGHQHAYSA-N 536.610 3.029 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260897492 TXUKWXDLOYPIPY-MRXNPFEDSA-N 585.477 3.074 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccc(OC)cc1 2801677 JUNVYIOIKCTDPI-ZDQFFALBSA-N 548.621 3.315 5 40 KGBB CCn1cc(C(=O)Nc2ncc([N+](=O)[O-])s2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 97949695 GFNSUAHRTJPJOS-UHFFFAOYSA-N 540.533 3.333 5 40 KGBB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224060533 JNZQQIKLBPZXGA-QHCPKHFHSA-N 532.663 3.435 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 261017030 VPMYTLJPNNLYLW-OALUTQOASA-N 534.635 3.010 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 408670283 ZFFMQYGITPTSGN-UHFFFAOYSA-N 501.492 3.459 5 40 KGBB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 24061599 VEBFDTBSMTXZTG-UHFFFAOYSA-N 500.504 3.469 5 40 KGBB COc1ccc(Cl)cc1N(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 44803014 SPMQZERPARKLRI-UHFFFAOYSA-N 504.952 3.472 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccc(OC)cc3)c2=N)cc1 100754366 BWJRSLIXUHQNPD-UHFFFAOYSA-N 523.593 3.361 5 40 KGBB biogenic CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260985050 OVXZIVUZNGKCHO-CVDCTZTESA-N 548.662 3.400 5 40 KGBB COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O 408549175 QIFVQJJDICWDHV-LZYBPNLTSA-N 663.162 3.449 5 40 KGBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)CN(C(=O)c3ccc([N+](=O)[O-])cc3)N3C(=O)CCC3=O)cc2)cc1 408639941 GUKXYTGZGZXLNO-UHFFFAOYSA-N 551.533 3.060 5 40 KGBB CCCC(=O)Oc1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43 100087036 RZVJDMGRXDQGLN-UHFFFAOYSA-N 528.538 3.030 5 40 KGBB Cc1c(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cccc1-c1nn2c(C)nnc2s1 112231847 RGTRNVSAQGOLTL-UHFFFAOYSA-N 538.615 3.341 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223430362 ZDXPLMOZMWYZOG-VWLOTQADSA-N 556.616 3.276 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260749000 CIMKTKRMBDGPHM-GOSISDBHSA-N 534.610 3.284 5 40 KGBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)c1 260827974 ZKKUOMMBGHWHAS-LJQANCHMSA-N 576.672 3.244 5 40 KGBB COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(Cc5ccccc5)C[C@@H]43)C2=O)cc1 98008891 WZRZQGAKQAARFH-VAVYLYDRSA-N 541.564 3.120 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1ccc2c(c1)OCCO2 109020483 WGOAYHBHHGJQIN-UHFFFAOYSA-N 511.604 3.193 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] 101107896 GTOOYEXBNZSEIR-OLFWJLLRSA-N 527.493 3.425 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222928316 BHEMSDLVZFZSGL-XMMPIXPASA-N 524.599 3.344 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223610622 AXJDONHQFRARBA-NRFANRHFSA-N 564.661 3.100 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225513362 IMXNKIYNAYOUJK-RUZDIDTESA-N 538.626 3.055 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408664121 NPUSRJFHGCQSKE-FHQRFLIISA-N 501.495 3.173 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1 409036486 LITXEUDJDKARQR-SPVXFMEISA-N 551.577 3.222 5 40 KGBB Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)cc1 38139074 GVXFGRCMDKZGAZ-UHFFFAOYSA-N 519.337 3.006 5 40 KGBB CC(=O)OC[C@H]1O[C@@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 103643362 XXRPMXPYXTZFAD-ZANOAUCBSA-N 576.938 3.062 5 40 KGBB COc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260807060 QVTQSLOCVXMFLK-LJQANCHMSA-N 546.646 3.154 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 408722910 HSTLUIAAXVHWER-YOGOOIESSA-N 527.942 3.089 5 40 KGBB Cc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 9129113 DZRGLNXCCCNLEP-YWEHKCAJSA-N 511.538 3.424 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1cccc2ccccc12 107564098 CHRJPDPQESVMAX-UHFFFAOYSA-N 505.600 3.422 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1c3ccccc3C13c1ccccc1[C@H]23 137801885 PNYLSUBREFHZOE-DYEJRGTMSA-N 510.502 3.312 5 40 KGBB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224103236 IRVYUKVUHWEJTG-MRXNPFEDSA-N 569.478 3.455 5 40 KGBB COc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2cc1OC 6014906 DHEOGVLQJDIDFH-XMMPIXPASA-N 548.604 3.107 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409182769 NRZDJEJJMFZLSL-YOKWNPFVSA-N 523.567 3.032 5 40 KGBB C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)c21 5497012 OMDANBMKOUVKAG-RKYJIZOOSA-N 508.523 3.398 5 40 KGBB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2[N+](=O)[O-])ccc1N1CCOCC1 12530190 CDRWVEUIOQPRRW-UHFFFAOYSA-N 512.544 3.493 5 40 KGBB COc1ccccc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 20451980 RZVROEPCCANVPV-UHFFFAOYSA-N 510.572 3.148 5 40 KGBB CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 100721083 VUCGDGZUJOBBTC-FEYWKWKCSA-N 546.605 3.223 5 40 KGBB CCCOc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(=O)OCC)cc3[N+](=O)[O-])CC2)c1 408572586 KQRQVXZTDBYHPD-UHFFFAOYSA-N 500.577 3.397 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408855884 OOFDHGLCBOZMLP-DBXPASCUSA-N 592.674 3.330 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N(C)C)c(=O)n2[C@@H]1c1ccccc1Cl 408995868 BSFYETDYYWPYMG-VLOXRPPESA-N 527.002 3.426 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)n2C 103054925 UHAHQKUCBATNIA-UHFFFAOYSA-N 552.009 3.280 5 40 KGBB CC(C)Oc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1 108094559 TYIQGNWSLNNTCH-UHFFFAOYSA-N 513.620 3.056 5 40 KGBB O=C(O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)c3sc(=S)[nH]c3S[C@@H]12 245225705 GAPFNOFLSGAECV-SAOCDVCDSA-N 503.583 3.272 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260974592 NBRPHXZNFXHKRQ-MBSDFSHPSA-N 534.635 3.092 5 40 KGBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(Oc2ccccc2)cc1 408660597 USYANDOGZRLOOD-QGZVFWFLSA-N 518.482 3.062 5 40 KGBB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1ccccc1[N+](=O)[O-] 214305148 UFOQLJRIIXXORM-HYARGMPZSA-N 527.555 3.468 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408653935 FRWDFLMXAILIAI-VMMMMIBESA-N 527.533 3.419 5 40 KGBB CCOC(=O)[C@@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1[N+](=O)[O-] 409401978 USEUAJWJTOLSOY-SHLUWWQESA-N 521.866 3.051 5 40 KGBB CCCC12CN(C(=O)Cc3cccc([N+](=O)[O-])c3)CC(C)(CN(C(=O)Cc3cccc([N+](=O)[O-])c3)C1)C2=O 2211977 NZEOQXKTAWYDKW-UHFFFAOYSA-N 522.558 3.335 5 40 KGBB O=C(NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1 97674606 AJTOPGNTZWIRDA-RQZCQDPDSA-N 514.520 3.470 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 408548647 KKFXKJDYZSHJGT-CAOOACKPSA-N 534.319 3.401 5 40 KGBB NC(=O)C[C@H](C(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408654177 JYDUQTDTEHDYBW-ZZSBRQPYSA-N 622.417 3.158 5 40 KGBB O=C(COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1917144 XQBRWAFUCLHHKM-UHFFFAOYSA-N 521.869 3.257 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@@H](C)C(=O)NCCCN4CCOCC4)cc3c3ccnc2c31 38140759 XVGYVEZLIFWYBY-SFHVURJKSA-N 544.608 3.215 5 40 KGBB biogenic CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cc(OC)cc(OC)c1 101241361 YMTPRCABANAXMM-MHIKMWTMSA-N 546.580 3.072 5 40 KGBB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408672579 VMAHQPLREYSVCK-OSOLHDCESA-N 513.506 3.111 5 40 KGBB CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CCc3ccccc3C2)C1 8856845 DXLKWTMHTGHTIU-OAQYLSRUSA-N 500.621 3.427 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222928254 BHEMSDLVZFZSGL-DEOSSOPVSA-N 524.599 3.344 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223773530 VBBYFPJFNYGFDU-IBGZPJMESA-N 516.620 3.145 5 40 KGBB COc1ccc(N(CC(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 224291834 OATBOGUDHSMQFP-UHFFFAOYSA-N 632.717 3.087 5 40 KGBB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224832096 XCLKLJLNRFCAIL-SFHVURJKSA-N 534.610 3.366 5 40 KGBB CCCCC[C@H]1CCC(=O)N1CCNC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O 102987920 MRDQWRRIFZAWOH-WMZHIEFXSA-N 536.585 3.195 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222589215 UFJIJOKCVMIVHO-AUSIDOKSSA-N 518.636 3.125 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@@H]3C2=O)cc1 101392627 ILDAYPHPBURGQG-YRIIQKNPSA-N 564.558 3.202 5 40 KGBB COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 106020055 DKJGSJUJYCIFGI-UHFFFAOYSA-N 532.600 3.111 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223201349 IUSUQCHDWIQLJP-AREMUKBSSA-N 552.653 3.445 5 40 KGBB COc1cc(OC)c2nc(NC(=S)NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)sc2c1 22827102 URZPISOHDDCENT-UHFFFAOYSA-N 503.562 3.185 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccccc3)cc3c(=O)n4ccccc4nc32)cc1OC 101037502 ORLSQJVYYWYGRT-UHFFFAOYSA-N 509.566 3.319 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225560414 OZWBSPNLLMLTEB-RUZDIDTESA-N 538.626 3.055 5 40 KGBB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1OC 408712217 VSSIKPWMJIJRRF-UHFFFAOYSA-N 570.624 3.298 5 40 KGBB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409194591 PKUHZDVALSMCHA-OVCLIPMQSA-N 509.256 3.310 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC 408738443 KTBBJNMWJHIIMC-JCAJYURWSA-N 635.436 3.415 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 2058878 WXNCQVSNNIZFDA-RWTNITNYSA-N 551.577 3.031 5 40 KGBB Cc1nn(CC(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c(C)c1[N+](=O)[O-] 3393713 GMJVSXMROLAKNB-UHFFFAOYSA-N 520.546 3.040 5 40 KGBB C[C@H](NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22314200 SGTNQALBPMOUGD-KRWDZBQOSA-N 517.585 3.071 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261010378 UFJIJOKCVMIVHO-CVDCTZTESA-N 518.636 3.125 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 2410247 DYIQKULNULGZBZ-OLFWJLLRSA-N 533.541 3.210 5 40 KGBB CCN(CC(=O)NCc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 12535927 XSHJXMFYNOWHRW-UHFFFAOYSA-N 502.574 3.236 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223902477 ADFOKHPKQPFRNF-CQSZACIVSA-N 561.444 3.230 5 40 KGBB Cc1nc(=O)c2c(ccc3ccc(CNc4ccc5c(c4)CN([C@@H](CCC(=O)O)C(=O)O)C5=O)cc32)[nH]1 3871820 BRVFNEZMTRVUGW-QFIPXVFZSA-N 500.511 3.271 5 40 KGBB in-vitro COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc([N+](=O)[O-])c3C)C2=O)cc1 12569577 UJYIVNSYTMXUCM-UHFFFAOYSA-N 504.499 3.355 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223295659 LUTUWZXPYZGCDE-OAQYLSRUSA-N 548.662 3.400 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261034496 XTLPDVJKHZVRND-MOPGFXCFSA-N 534.635 3.010 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)CC2)c([N+](=O)[O-])c1 408573055 LKZBDXRPBIRDPX-UHFFFAOYSA-N 544.483 3.173 5 40 KGBB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)N1CCOCC1 409273396 QOMOOTUBJJPDDL-UCQKPKSFSA-N 555.565 3.150 5 40 KGBB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc([N+](=O)[O-])cc2)cc1 9369077 KGVGJFUPCVOHFS-UHFFFAOYSA-N 508.516 3.438 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C 260909136 QJFGMLOEMFKGKD-HXUWFJFHSA-N 518.636 3.167 5 40 KGBB COc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)c3)CC2=O)cc1 408656191 HKGMHSBZSYAFEW-HNNXBMFYSA-N 501.451 3.363 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@@H](C)N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1 408689408 YXTKAUQGXRFLAH-LKOBKGDTSA-N 555.543 3.366 5 40 KGBB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 9360596 WDNXYEDIYPHMHU-VABKMULXSA-N 519.466 3.361 5 40 KGBB CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 16043766 JXRGSBIIKZZBOA-INIZCTEOSA-N 509.924 3.010 5 40 KGBB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 214297119 DJJWRGCKYDDHSK-RGVLZGJSSA-N 544.498 3.199 5 40 KGBB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224797029 WAXVZVXJZHAYSC-OAQYLSRUSA-N 504.609 3.060 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223958384 NKHDSDLOCGVCQF-INIZCTEOSA-N 585.477 3.075 5 40 KGBB Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 4125139 RKOHRTDKPFBHTQ-UHFFFAOYSA-N 550.553 3.021 5 40 KGBB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1[N+](=O)[O-] 12843107 CGXFIXTULYTOAB-UHFFFAOYSA-N 509.544 3.286 5 40 KGBB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)cc2)CC1 14276826 RJMIQXBTXJOVOD-UHFFFAOYSA-N 510.620 3.380 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225109920 PIHBQLOQWOOVHW-RTBURBONSA-N 504.609 3.001 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC 408738442 KTBBJNMWJHIIMC-JAORQVBISA-N 635.436 3.415 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 16010405 QFRXLTANGLMRNN-LJZUKVSMSA-N 510.934 3.305 5 40 KGBB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1[N+](=O)[O-] 408655232 LTCUVUJMZQENQI-OAQYLSRUSA-N 530.537 3.097 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223218316 CXTQGAZIFCWXGO-QGZVFWFLSA-N 555.053 3.356 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224761939 MRCOZTVSTOCREQ-QFIPXVFZSA-N 536.626 3.388 5 40 KGBB COc1cc([N+](=O)[O-])cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c1O 100303849 PSCVZNQMFHSWSD-KEBMYNNESA-N 543.985 3.463 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccccc1F 101126886 XAIUVNKESKZIFT-PPUGZXKBSA-N 504.518 3.194 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(C)c(C)c1 101177074 YMCATKKQDDFMCQ-KGBRYYHFSA-N 500.555 3.363 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223159573 HUKRUGWOYUAQGT-HXUWFJFHSA-N 534.635 3.092 5 40 KGBB C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 4018296 TUDSDIBZKDVZEI-QKZGOTKPSA-N 675.739 3.122 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1cccc(OC)c1 8400077 AWRIOHUIKAVLQQ-OWXSRONMSA-N 548.621 3.315 5 40 KGBB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 102449447 WRXUBMCDPVMCFP-WBVHZDCISA-N 528.974 3.470 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)CC2)cc1OC 102820704 LEYNBVJSWLSWOV-UHFFFAOYSA-N 582.635 3.056 5 40 KGBB COc1cc(Cl)c(C)cc1NC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 103045840 LBWCAPALTDEZRJ-UHFFFAOYSA-N 553.037 3.441 5 40 KGBB NC(=O)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408659668 OXWCKICHOMXHET-XVJHOOSSSA-N 622.417 3.158 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n[nH]1 409152347 FAHZAHKJORQCHU-GOSISDBHSA-N 515.508 3.185 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N/C(=O)c1ccc(F)c(F)c1 100823330 GKYXTKWNGQDTDY-JZZDQAFYSA-N 508.481 3.024 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(O)c(Cl)cc(Cl)c3Cl)CC2)cc1[N+](=O)[O-] 102799242 JXSDMWYLTRFDTM-UHFFFAOYSA-N 524.766 3.416 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 2139599 OJOMDXAGLRIWSM-FCKOQQNDSA-N 542.573 3.496 5 40 KGBB CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4ccc(OC)cc4)C(=O)N=C3O)[C@@H]2C1 16956837 HCHDLSARMLLYRF-MAYOSHEUSA-N 522.514 3.417 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105496898 BHOODZVWHSFZML-WQLLJXGDSA-N 604.435 3.192 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222468818 NWASOEMJNWWELR-XMSQKQJNSA-N 564.661 3.100 5 40 KGBB COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 106746533 CUNHZDSUZQSQLM-WQRHYEAKSA-N 536.540 3.359 5 40 KGBB O=C(c1ccc([N+](=O)[O-])cc1)C1CN(C(=O)c2ccc([N+](=O)[O-])cc2)CN(C(=O)c2ccc([N+](=O)[O-])cc2)C1 108801970 JUARVQCLQVFNNW-UHFFFAOYSA-N 533.453 3.466 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccs1 408785366 WSCZXUADHISYLM-KAKTVLCNSA-N 597.412 3.078 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccc(C(=O)O)cc3)C2=O)o1 409398723 GAZDJFNKSRRCKF-ODLFYWEKSA-N 521.438 3.345 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 2238852 GEGNOQRCGFWYLG-JVCXMKTPSA-N 534.569 3.011 5 40 KGBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 3271472 MMXWEQYEBZLHMM-UHFFFAOYSA-N 536.613 3.311 5 40 KGBB O=C(O)/C=C/C(=O)Nc1ccccc1CNC(=O)/C(=C/c1ccccc1[N+](=O)[O-])NC(=O)c1ccccc1 13576975 VWAQMLYAJHVEAF-CWTLDBBMSA-N 514.494 3.261 5 40 KGBB CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC[C@H]2CCCO2)=C(C)N1 101404899 WGAFSIDTWRASFJ-BCHFMIIMSA-N 565.579 3.231 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cc(Cl)ccc1[N+](=O)[O-] 103628714 RPVQIQJLXHOBSY-SLMZUGIISA-N 539.932 3.165 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225187477 CJUZAKWJCQZDPX-DLBZAZTESA-N 525.027 3.346 5 40 KGBB COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 409386825 NMQGUOSGLRZWAK-FGZHOGPDSA-N 538.465 3.086 5 40 KGBB 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512.522 3.492 5 40 KGBB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 104085656 XPPOQJRWLZLJQW-LIONHTAISA-N 526.505 3.374 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225541772 DXRUKONPUAMJKQ-DENIHFKCSA-N 548.662 3.400 5 40 KGBB C[N+]1(C)[C@@H]2CC(OC(=O)[C@]3(c4ccccc4)CC[C@@H](C(=O)OC4C[C@@H]5[C@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)c4ccccc43)C[C@@H]1[C@H]1O[C@H]12 100745204 HEDWARVMLLWCKH-USFYCONBSA-N 600.756 3.451 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)c1cccnc1 101097860 ZLKUIOMCUBWBHK-KRUMMXJUSA-N 503.559 3.086 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccc(C)cc3)c2=N)cc1OC 101116889 FHFDXVYWVWQYCA-UHFFFAOYSA-N 523.593 3.475 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 105497430 KYGIPKPEGRAXKP-WQLLJXGDSA-N 604.435 3.192 5 40 KGBB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])n(C)c(=O)n4C)C2=O)c1 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CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccc(F)cc1 8400122 FVQGZHIEZXIJEK-WLGHQHAYSA-N 536.585 3.446 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223117394 PQPPTLMAAAAKDM-ZWKOTPCHSA-N 522.599 3.140 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409180862 SVGUJSVQWVVHRT-OAQYLSRUSA-N 522.535 3.327 5 40 KGBB COc1ccc(S(=O)(=O)NCC(=O)OCc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1 16215664 MGNRMOKPAFHYLO-UHFFFAOYSA-N 517.472 3.326 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1c(F)cccc1F 101176960 GQJZZLXTKUGSJG-WMMMYUQOSA-N 504.449 3.487 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260979811 NWASOEMJNWWELR-AVRDEDQJSA-N 564.661 3.100 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccccc1Cl 408996436 DSNZAFWAGAFYDP-WLGHQHAYSA-N 569.039 3.197 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] 101244989 VVUWQQFALAGSLQ-NFFVHWSESA-N 503.515 3.440 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223973882 PUAUEQJDPYAIPH-HSZRJFAPSA-N 548.662 3.402 5 40 KGBB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 409016635 QYKKKNSCXLAGNK-WLGHQHAYSA-N 537.594 3.120 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)COc1ccccc1 103629436 BLYLJEGLISKXNE-QVTSOHHYSA-N 508.534 3.381 5 40 KGBB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1 409076638 BKEIZCMVFWNJNE-LYRGBEMXSA-N 587.570 3.405 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(F)cc1 11690734 SNUOIOLIIQYOFK-NLBAYLNJSA-N 504.518 3.194 5 40 KGBB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1 35544299 ZMFPNMUHUISZNQ-OAHLLOKOSA-N 511.512 3.236 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222464601 NBRPHXZNFXHKRQ-WZONZLPQSA-N 534.635 3.092 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 261070338 PQPPTLMAAAAKDM-ROUUACIJSA-N 522.599 3.140 5 40 KGBB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 217420320 FVTOEQCNZVBCID-CFZJUORYSA-N 544.848 3.176 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 223117879 DVYLVCGHJVYYGZ-IBGZPJMESA-N 518.636 3.044 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223424934 ZDWDYTAQBWEDHM-VWLOTQADSA-N 554.625 3.352 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222594326 IRYGFDQSVKDXPV-GOSISDBHSA-N 528.562 3.093 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260977113 NJZCVHHZPOPGKN-JTSKRJEESA-N 522.599 3.222 5 40 KGBB O=C(Oc1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408673960 YAZFSZXHPAXNRJ-CQSZACIVSA-N 516.422 3.262 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3cccc(C(=O)O)c3)C2=O)o1 409401450 UDCMEOBYSGSDJS-WQRHYEAKSA-N 521.438 3.345 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223584891 IRDVXCOAISBOFX-QFIPXVFZSA-N 504.609 3.085 5 40 KGBB COc1cccc(C(=O)CN(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 408642248 MHPJSWXMDPHXIF-UHFFFAOYSA-N 504.411 3.048 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408845940 NSRFNYZTVOTTED-CVGPFBNFSA-N 507.568 3.494 5 40 KGBB C[C@@]12N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3[C@@H](c3ccccc3O1)[C@@H]2C(=O)Nc1ccccc1 26570626 KOYHPKWQYPBZJT-RMVCGKRESA-N 512.547 3.233 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223859266 VVBQPVXSSLJMKF-AWEZNQCLSA-N 561.444 3.230 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260965626 LPYHALQBGPNQGG-GCJKJVERSA-N 564.661 3.100 5 40 KGBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 408641878 DHXTZKZOIZIMJO-IBGZPJMESA-N 538.534 3.450 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409034978 OUGDINDXOHSPDD-LAUBZIAYSA-N 635.743 3.254 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409043827 FMPHHAFUVKMZLJ-YNMQQHPQSA-N 622.700 3.339 5 40 KGBB CCOC(=O)[C@@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1[N+](=O)[O-] 409403057 YLAPOCJRSYGJRM-SHLUWWQESA-N 566.317 3.160 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8400095 JUNVYIOIKCTDPI-OWXSRONMSA-N 548.621 3.315 5 40 KGBB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223544492 ZFIQJZWNIVAEAV-FQEVSTJZSA-N 518.636 3.045 5 40 KGBB O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(CC(=O)c3cccc([N+](=O)[O-])c3Cl)c(=O)[nH]n12 5479549 XLSNIBDISOLPHL-UHFFFAOYSA-N 503.262 3.097 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223682880 WAJUEJBVVFLQFA-QFIPXVFZSA-N 548.662 3.402 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@@H]3[C@@H]2C1=O 248148663 UZNSUDBNVIWVAC-OCFYOKIWSA-N 536.504 3.078 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408854285 BOFNVCPBLCFKIW-CVGPFBNFSA-N 507.568 3.494 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 409126299 BEUWGMMIHAKHGE-LJQANCHMSA-N 512.548 3.279 5 40 KGBB CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n21 409020083 ZCNHTZXMVYCJHO-GOOXQAOHSA-N 537.594 3.122 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)N[C@@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 101359952 NUBVRMKFFZDWDT-XZSZPMDUSA-N 551.559 3.293 5 40 KGBB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105315461 XATXMQBUFVVGQE-UHFFFAOYSA-N 538.615 3.341 5 40 KGBB O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1 10000700 PDUBAUBBTRMHPN-DEOSSOPVSA-N 509.902 3.262 5 40 KGBB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 14274405 BZHIAFZCHYMYIG-UHFFFAOYSA-N 503.544 3.292 5 40 KGBB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])C2=O)cc1 12568079 FTDQLRGVCUGQID-UHFFFAOYSA-N 504.499 3.355 5 40 KGBB O=C1c2cccc3c(NCCO)c([N+](=O)[O-])cc(c23)C(=O)N1c1ccc(S(=O)(=O)NCc2ccccc2)cc1 101148833 KWKQZPJTJZIJEO-UHFFFAOYSA-N 546.561 3.431 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(C)cc1 101156637 XWUXBMCFSFWDTP-KGBRYYHFSA-N 500.555 3.363 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(CCCOC(C)C)c2=N)cc1 101303400 KUKWLVODMRMEGT-UHFFFAOYSA-N 503.603 3.233 5 40 KGBB CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl 102777677 OLGWDQWKIBZIOT-FQEVSTJZSA-N 575.427 3.088 5 40 KGBB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408672577 VMAHQPLREYSVCK-ONDOQCJMSA-N 513.506 3.111 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1Cl 409005508 DUNJYLIQYVBCHZ-ZDQFFALBSA-N 582.082 3.112 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OCc1ccccc1[N+](=O)[O-])N1C(=O)c2ccc(C(=O)OCc3ccccc3[N+](=O)[O-])cc2C1=O 409177503 BLXHDSRFKQYMHM-XMMPIXPASA-N 625.568 3.003 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O 76945557 UMCMPZBLKLEWAF-YWDYPWKJSA-O 615.898 3.225 5 40 KGBB in-vitro Cc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223804178 KAGNLHHEZSDVAA-IBGZPJMESA-N 516.620 3.145 5 40 KGBB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2ccccc2)(C(=O)O)N[C@H]3c2cccs2)c([N+](=O)[O-])c1 245284483 SFMPFJBFGZEVHC-UGCAPWQASA-N 507.524 3.181 5 40 KGBB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c2=O)=N1 409042686 CFLVJDYJMNKYKZ-DPWKNNTCSA-N 591.383 3.017 5 40 KGBB COc1ccccc1N1CCN(C(=O)CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)CC1 13564551 UUSOHWPWJIKBCY-UHFFFAOYSA-N 514.589 3.148 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cc(Cl)ccc3OC)CC2)c([N+](=O)[O-])c1 408571824 GEEHZJBFFQJOJY-UHFFFAOYSA-N 506.968 3.270 5 40 KGBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@H]1c1ccc([N+](=O)[O-])cc1 20801288 YWAZZZDCZRABTN-PMACEKPBSA-N 519.480 3.142 5 40 KGBB CC1CCN(c2ccc(C(=O)Nc3ccccc3N3CCN(S(C)(=O)=O)CC3)cc2[N+](=O)[O-])CC1 57313808 YNLIEGZQFRZRCU-UHFFFAOYSA-N 501.609 3.165 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N/C(=O)c1cc(OC)c(OC)c(OC)c1 102560664 BDZXOIBQPATYNC-QVAGMWBUSA-N 578.622 3.408 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225181098 OYRCRSVCJIMBCM-OAQYLSRUSA-N 534.635 3.011 5 40 KGBB CSCCCNC(=O)c1csc(-c2csc(CCNC(=O)[C@@H](NSc3ccccc3[N+](=O)[O-])[C@@H](C)O)n2)n1 5707072 KCBXOXCCOYYXSP-VLIAUNLRSA-N 596.782 3.363 5 40 KGBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4)c(=O)n32)c1 408767319 FQNBUOFJNWKIRX-RWTNITNYSA-N 587.570 3.405 5 40 KGBB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 32721163 OBDQWWVTPVMNND-NRFANRHFSA-N 516.601 3.260 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)CC1=O 408652640 DQRYPVPAOPEADW-NBJYBMASSA-N 521.526 3.488 5 40 KGBB CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(C)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408943098 XZAGXZQZFHTDHW-TYBHGIAWSA-N 523.567 3.032 5 40 KGBB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c2=O)=N1 409042688 CFLVJDYJMNKYKZ-XGHXRCDJSA-N 591.383 3.017 5 40 KGBB COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)N[C@@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 102924556 SFMPFJBFGZEVHC-AIFLQVKLSA-N 507.524 3.181 5 40 KGBB O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 12376422 PMHUSQCCAAKWHS-ABYGYWHVSA-N 525.565 3.107 5 40 KGBB Cc1ccc(OCc2ccc(C(=O)N[C@H]3C(=O)N4C(C(=O)O)=C(CSc5nnc(C)s5)CS[C@@H]34)o2)c([N+](=O)[O-])c1 101179261 FHYPGWMIPPZGGM-AVRDEDQJSA-N 603.660 3.380 5 40 KGBB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 214317250 OMBRNKOSCNVLTL-HYARGMPZSA-N 527.555 3.468 5 40 KGBB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2)[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 12311589 XQPICVQIVCLUCU-IGKIAQTJSA-N 506.559 3.185 5 40 KGBB CCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 100820854 LSJZIXVQZUQXEU-OLFWJLLRSA-N 504.543 3.384 5 40 KGBB COc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@@H]23)cc1 102925608 RDJJTHJQIAVOKS-DELVEFKNSA-N 531.521 3.128 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1 100188563 PPPUNKUSHURUJC-DMVFFGLYSA-N 544.383 3.175 5 40 KGBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@@H]1c1ccc([N+](=O)[O-])o1 408733492 YJULVNGCZYNION-QWSHFYNQSA-N 518.345 3.171 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N(C)C)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408995875 FKQQYPZFABADRE-WLGHQHAYSA-N 536.610 3.171 5 40 KGBB O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NCc1ccc2c(c1)OCO2 101304982 MFKKLIJOEXWJAU-UHFFFAOYSA-N 530.537 3.335 5 40 KGBB CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(N2CCOCC2)cc1 408608869 XCILQHCJAOMDMB-ONNFQVAWSA-N 537.529 3.219 5 40 KGBB O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 604405522 PFVUGFNFKNWTJF-MGQIHXAGSA-N 524.581 3.156 5 40 KGBB biogenic Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc([N+](=O)[O-])ccc21 12354642 SXYWQWDSQHLMJA-CZIZESTLSA-N 501.011 3.391 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 224733202 HZBLIFDHPMZRKI-UHFFFAOYSA-N 509.591 3.152 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225730150 BZRYJBGBWMKCNM-JOCHJYFZSA-N 504.609 3.001 5 40 KGBB COC(=O)c1cc(NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 8833012 XPRBOKUSWGOSBY-UHFFFAOYSA-N 500.533 3.285 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408589012 CQEBONDDEYXZFG-LZYBPNLTSA-N 567.292 3.154 5 40 KGBB COC(=O)C(=O)[C@H](C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1nc2ccc([N+](=O)[O-])cc2nc1O 102915100 CAYVAIDUPQWMTE-AWEZNQCLSA-N 541.687 3.237 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224036113 YFPWDOSMMGIMJV-INIZCTEOSA-N 555.053 3.355 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260860246 HVJXIKUVNAVVRS-QGZVFWFLSA-N 569.478 3.374 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c4)c(=O)n32)c1 408767317 FQNBUOFJNWKIRX-MFUBYVTQSA-N 587.570 3.405 5 40 KGBB Cc1c2oc3c(C)ccc(C(=O)NCc4cccnc4)c3nc-2c(C(=O)NCc2cccnc2)c(N)c1=O 5389701 PMYQURVVXHZXLQ-UHFFFAOYSA-N 508.538 3.142 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 408976501 RPJKORIMUXIGNN-JAORQVBISA-N 635.436 3.415 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1C 409126296 BEUWGMMIHAKHGE-IBGZPJMESA-N 512.548 3.279 5 40 KGBB CCN(CC)CCOC(=O)c1c2nc3c(C(=O)OCCN(CC)CC)ccc(C)c3oc-2c(C)c(=O)c1N 5124476 XNGJLDOCTPZNFD-UHFFFAOYSA-N 526.634 3.489 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260964198 LPBHAQISAZLXRV-SJORKVTESA-N 555.053 3.355 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c(C)c2)CC1=O 408653833 FLEXEBMHVDMUPE-KHOCRDTOSA-N 557.559 3.428 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409094851 AEARUCVUBPOCGN-YLVTVWEBSA-N 631.505 3.497 5 40 KGBB COC(=O)[C@H](C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2cc(C)c(C)cc2[nH]c1=O 17213201 HDRHMMVVMTWOGA-HNNXBMFYSA-N 507.286 3.219 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OC)cc1 105498662 XTGKDYUZAAUVLV-JYWRCUDFSA-N 574.409 3.183 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223204178 XZHXGFJLDXNALR-DEOSSOPVSA-N 542.589 3.483 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224621371 XMCHYTUDWJEMKM-XMMPIXPASA-N 530.647 3.270 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260704516 AXGXENDFFSDFAB-QGZVFWFLSA-N 525.027 3.265 5 40 KGBB NC(=O)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408659665 OXWCKICHOMXHET-RGMHLAMDSA-N 622.417 3.158 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409040981 ZKPFGGUUBFAHCH-AOLPSBPOSA-N 616.048 3.310 5 40 KGBB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2)CC1 105318756 NZVVATVQZQJWAL-UHFFFAOYSA-N 529.600 3.063 5 40 KGBB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 100415154 NOJZWXRNPGLSBU-YADHBBJMSA-N 536.500 3.290 5 40 KGBB COc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@@H]3C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@H]23)cc1 102925603 RDJJTHJQIAVOKS-TVQWTUMOSA-N 531.521 3.128 5 40 KGBB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1Cl 12563696 UNAXBZAAPNJQFH-UHFFFAOYSA-N 524.983 3.284 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408660957 MCGSRZYRVDUYGJ-KTQBVNFSSA-N 519.510 3.097 5 40 KGBB Cc1ccccc1OC[C@H](O)CN(C[C@@H](O)c1ccc([N+](=O)[O-])cc1)C[C@@H](O)c1ccc([N+](=O)[O-])cc1 195529441 OTNRKAVNOJELSV-UBFVSLLYSA-N 511.531 3.320 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223201113 HHUSNNPSKKYLOH-JOCHJYFZSA-N 518.636 3.391 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261028096 WUSBXGQZYRRZEM-KNQAVFIVSA-N 548.662 3.134 5 40 KGBB CCOC(=O)c1c(OCCOC(=O)c2ccc([N+](=O)[O-])cc2)noc1NC(=O)c1ccc([N+](=O)[O-])cc1 8762711 XLBHBUZDYGNJII-UHFFFAOYSA-N 514.403 3.156 5 40 KGBB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2)[C@@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)cc1 12311591 XQPICVQIVCLUCU-RPLLCQBOSA-N 506.559 3.185 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 95100708 PCQAJIXJKDNXLV-UHYRIJSISA-N 667.425 3.461 5 40 KGBB O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 408688424 WHCFZQWACBMAAT-LATRNWQMSA-N 524.327 3.405 5 40 KGBB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cc([N+](=O)[O-])ccc4Cl)C3=O)CC2)c1C 3281581 CKVVBYRQTKOKIK-OAQYLSRUSA-N 535.022 3.120 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 103523929 ATOMWAFPYOZNLP-PQVVKJAFSA-N 524.489 3.352 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409050298 UDRHRSZOLSLTPE-KIHONOKQSA-N 598.590 3.116 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409354859 ARHFBBDQERJTJM-RQLGBQGVSA-N 523.567 3.032 5 40 KGBB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5ccc([N+](=O)[O-])c4=O)c12)OC(C)(C)CC3 888089323 VJDJEYDHPHUGOY-SJORKVTESA-N 535.553 3.300 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] 103003201 JGVCMHIVSIOWNF-UFHPHHKVSA-N 555.653 3.385 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3C=Cc4ccccc4N3[C@H](C(=O)n3nnc4ccccc43)[C@@H]2C1=O 104104373 WUNSSEYWRRNUQX-LIONHTAISA-N 520.505 3.378 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224136997 YAWJEEPVRQIFMW-JOCHJYFZSA-N 546.646 3.236 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225712263 PAIHKFWRSBHWTF-NRFANRHFSA-N 504.609 3.001 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 8400246 GBZPIDIZPHTMQT-ZAFGODJCSA-N 604.435 3.192 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 100883366 OXVBHYUEBUHCBA-CPPMQADQSA-N 538.516 3.395 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccccc3)cc3c(=O)n4ccccc4nc32)cc1OC 100751524 VMHDMEGJEPCKSF-UHFFFAOYSA-N 523.593 3.361 5 40 KGBB biogenic CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223453452 TZADIDJOYDCETJ-LJQANCHMSA-N 534.635 3.011 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 248129670 WNYNYQIBABOJEV-LVBDUCALSA-N 511.332 3.097 5 40 KGBB COc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)CC1=O 408671872 UIQICRMEIBFLBF-HNNXBMFYSA-N 501.451 3.363 5 40 KGBB O=C(CN1C(=O)c2ccc(C(=O)OCc3ccccc3[N+](=O)[O-])cc2C1=O)OCc1ccccc1[N+](=O)[O-] 409176147 IMYVREQBOWTRLL-UHFFFAOYSA-N 519.422 3.199 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)cc1 222769224 SSLJRVXYXWORRU-IBGZPJMESA-N 518.636 3.310 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224141394 SPKGLTDIPPXULE-INIZCTEOSA-N 599.504 3.464 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223162900 XCHGVMLLRVWAHW-OAQYLSRUSA-N 518.636 3.391 5 40 KGBB Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1[N+](=O)[O-] 408682004 FULVATDYGKRLFZ-LEABRGHYSA-N 525.517 3.277 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1Cl 409005505 DUNJYLIQYVBCHZ-QKSFETHESA-N 582.082 3.112 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccc2c(c1)OCO2 101239965 YTGWTHBYGUWDTH-ZXPTYKNPSA-N 546.580 3.419 5 40 KGBB CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc(C(=O)OC)cc1 408607723 UNHCCQSGJOGUNE-VZUCSPMQSA-N 510.459 3.169 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408905813 FCSBJDGUVAWEQK-XOYGFPHKSA-N 537.594 3.422 5 40 KGBB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc([N+](=O)[O-])ccc3F)c2)cc1 2654242 OWOPFZKQXPIUHY-UHFFFAOYSA-N 503.464 3.339 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408913360 SZTASKDVSJWXQY-FGGAIWKESA-N 523.567 3.114 5 40 KGBB O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)Nc1ccc2c(c1)OCO2 32124629 HFDJTAXTSFELQX-LSCVHKIXSA-N 503.514 3.083 5 40 KGBB CCCCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 100721088 VUCGDGZUJOBBTC-UGUGFTGJSA-N 546.605 3.223 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225720040 PMHWTTRSPAGOSI-KRWDZBQOSA-N 599.504 3.321 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(OCC)cc1 100820941 TUUVAJPXSXBTQO-KGBRYYHFSA-N 516.554 3.145 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N/C(=O)c1ccccc1[N+](=O)[O-] 102920709 IQYSZRLBRBBCPO-RMLRFSFXSA-N 533.541 3.290 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c(C)c2)CC1=O 408673125 WLNLLGVSJXMTKG-SASIKFOMSA-N 533.537 3.406 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409078268 HFKLFVGXVRENQV-MRCZTLKWSA-N 574.409 3.183 5 40 KGBB CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)Nc1cccnc1Cl 16043812 RKVZAAJMJWGODA-HNNXBMFYSA-N 501.348 3.330 5 40 KGBB 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544.383 3.175 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222928158 DYKGRKITUPYCBD-XMMPIXPASA-N 524.599 3.344 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223954555 VDZITICUEKMHJI-INIZCTEOSA-N 555.451 3.067 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409078270 HFKLFVGXVRENQV-ZNQKWNQWSA-N 574.409 3.183 5 40 KGBB COc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 260821925 WUSAMCYNHCNHDK-LJQANCHMSA-N 546.646 3.236 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3OC)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408724677 AYTWJGGPLBVSAH-PRWBYUBPSA-N 513.959 3.369 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2C1=O 409178064 DUENUMYCEQWBCK-XMMPIXPASA-N 625.568 3.003 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 103085662 FNLBIKJYIAUFFA-INIZCTEOSA-N 535.575 3.361 5 40 KGBB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224058306 LKVSCGZOLABKEC-OAQYLSRUSA-N 538.626 3.386 5 40 KGBB COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 6176813 HVNTXXRMGMKMQH-VWLOTQADSA-N 530.589 3.458 5 40 KGBB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 20082114 BVQDKCVBMDPMCK-HSZRJFAPSA-N 502.579 3.398 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 101360119 WXISZQRTXDFNMX-MOLUGRFGSA-N 549.543 3.143 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222395015 LTHCGRSZEXMNSW-JOCHJYFZSA-N 518.636 3.310 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223479182 OHLRCOSOOLJPJK-VWLOTQADSA-N 586.642 3.285 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 14155783 CLFXZXGIFODMTG-UHFFFAOYSA-N 505.977 3.212 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1cc(OC)c(OC)c(OC)c1 102920988 LINCGBZWUOXZRC-RMLRFSFXSA-N 520.542 3.174 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223068342 BFOIFEJUFOBNPZ-LJQANCHMSA-N 504.609 3.003 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224546910 HNFSWXIAKPSIPG-XMMPIXPASA-N 546.646 3.236 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261087950 SPKGLTDIPPXULE-MRXNPFEDSA-N 599.504 3.464 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(O)c([N+](=O)[O-])c4)c(=O)n32)c1 408770596 ZJIBYAQSHDFMCO-PNZYDNNZSA-N 542.573 3.496 5 40 KGBB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 57328221 OLXGKCDNECDYNB-UHFFFAOYSA-N 518.555 3.439 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1ccc(F)c(F)c1 103001603 GKYXTKWNGQDTDY-BQMVIJPOSA-N 508.481 3.024 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)[C@H](CC)c1ccccc1 103628612 XUXRZYGWFACMQZ-TZELUYNPSA-N 502.571 3.484 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223779439 ACQITFJTLCVDPR-LJQANCHMSA-N 542.589 3.483 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(C)cc1 408834085 UIIFZXAMEJIJAL-JZVSFUAJSA-N 558.410 3.483 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408905669 CBVCUIWFSALZFV-YJADQXIJSA-N 553.593 3.122 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 105359044 JEBIMBIDHFBNFA-ZQIPMTRKSA-N 533.544 3.443 5 40 KGBB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225718590 JFXPSZAUBSHZEF-KRWDZBQOSA-N 569.478 3.313 5 40 KGBB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc([N+](=O)[O-])o4)c(=O)n32)cc1 409083862 OTJWMOJAKZNGTR-POEBIKTISA-N 516.535 3.384 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 409337380 SXXSCTLDSFKFCO-RWTNITNYSA-N 553.593 3.122 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409341633 DOJFPDMDOZOKHS-NWKGEQBZSA-N 523.567 3.119 5 40 KGBB O=C(N[C@@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 2140252 JZJULXMEXPMZDE-CFZJUORYSA-N 544.848 3.176 5 40 KGBB biogenic COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 9354687 KEIXTOSBVINYNC-UHFFFAOYSA-N 520.589 3.254 5 40 KGBB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 96787032 KYEKUJPSDLTDEW-XPNTWCBSSA-N 519.466 3.361 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222594389 IRYGFDQSVKDXPV-SFHVURJKSA-N 528.562 3.093 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222845699 LJLAMLWIJQFIRY-HXUWFJFHSA-N 584.651 3.279 5 40 KGBB O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 2140218 FVTOEQCNZVBCID-PTAUBWNISA-N 544.848 3.176 5 40 KGBB biogenic CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1cccc(Br)c1 101176768 HBQYVJGLNNVAJN-SLMZUGIISA-N 539.386 3.366 5 40 KGBB CCOc1cc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc(OCC)c1OCC 109414397 XEAOUPCIWNBRBG-UHFFFAOYSA-N 587.699 3.464 5 40 KGBB COc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224941822 ZCSBMVBZJWYICI-IBGZPJMESA-N 546.646 3.236 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3cccc(Br)c3)CC2)c([N+](=O)[O-])c1 408573722 NOPDLNUMTFCFDT-UHFFFAOYSA-N 521.393 3.371 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408657009 IDPXXYRSCUEFRN-OAHLLOKOSA-N 501.451 3.363 5 40 KGBB O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12)N1CC[C@@]2(O)CCCC[C@H]2C1 1547138179 VDTCPNSEQMKMAU-HXEZJIHHSA-N 518.614 3.075 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Br)n1C 106106922 RXRUMKGTULZVMW-UHFFFAOYSA-N 519.381 3.455 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(F)cc1 408771780 CRXYIEMVRXXHRQ-IISPMBILSA-N 562.373 3.314 5 40 KGBB COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 2693453 JJHODRHYZNZABE-ZDQFFALBSA-N 589.582 3.145 5 40 KGBB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6077596 KBMMGMOINMLGFC-XMMPIXPASA-N 546.588 3.208 5 40 KGBB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6135343 YAHYLIWQQZWKPM-JYFHCDHNSA-N 544.616 3.076 5 40 KGBB COC(=O)c1cc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(C(=O)OC)c1 408613286 WDGWUZQGMYAJTC-UHFFFAOYSA-N 571.564 3.319 5 40 KGBB O=C(CN(c1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 409263143 AMCQHDQBHWNJBG-UHFFFAOYSA-N 544.611 3.213 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1[N+](=O)[O-] 103031786 LGWOMDLOMJYJEN-UHFFFAOYSA-N 533.994 3.206 5 40 KGBB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222799394 JGOOXNCMLYIADB-FQEVSTJZSA-N 584.651 3.279 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409043054 ZDMDSJKKDOGHNU-ZSOQTWPFSA-N 676.498 3.125 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409144384 LBMOSZJQIJRMRZ-WYWXSHKMSA-N 522.539 3.232 5 40 KGBB COc1ccc(OC[C@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 103770219 XLRFVTGHSGLBNF-NRFANRHFSA-N 525.539 3.289 5 40 KGBB CCOC(=O)N1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 59652718 DOLWVZISKJGHOI-UHFFFAOYSA-N 555.009 3.061 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(OC)c(OC)c1 101241097 NBWYOIONTJPCPM-NWEBBCFBSA-N 546.580 3.072 5 40 KGBB C[N+]1(C)[C@H]2CC(OC(=O)[C@H]3CC[C@](C(=O)OC4C[C@H]5[C@H]6O[C@@H]6[C@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@H]1O[C@H]21 103885513 HEDWARVMLLWCKH-NBKNCHLZSA-N 600.756 3.451 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223155554 PHUJXGJXBHUDJF-NRFANRHFSA-N 504.609 3.083 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccc(F)cc3)C2=O)o1 409398197 BULLBSRGRIEBMH-WQRHYEAKSA-N 538.444 3.224 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223606826 YPUZCCWTTBXXOM-QFIPXVFZSA-N 534.635 3.092 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408852320 JMLXKWSCFXLDCY-IYMWYRQMSA-N 568.564 3.108 5 40 KGBB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102725733 KYEKUJPSDLTDEW-QNWVGRARSA-N 519.466 3.361 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222799322 JGOOXNCMLYIADB-HXUWFJFHSA-N 584.651 3.279 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260931565 HREABHXIVARQMV-GOSISDBHSA-N 504.609 3.001 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 408987530 OZJLAODXKLFMFT-QCHPHUCNSA-N 523.567 3.114 5 40 KGBB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2C)c([N+](=O)[O-])c1 409125038 BRPLZTFDIGYJBP-HXUWFJFHSA-N 543.562 3.498 5 40 KGBB O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1N1CCN(c2ccccc2)CC1 100167683 OUJBHZGPHSUHOZ-UHFFFAOYSA-N 552.613 3.341 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222468029 WYOWTEQNOJDJBL-XMMPIXPASA-N 559.044 3.400 5 40 KGBB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 409012502 IKMYXMPBMKWOTK-XSZPGNIMSA-N 567.620 3.129 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3C)C2=O)o1 409399938 MDNOGTIHFCPYPD-UNOMPAQXSA-N 534.481 3.393 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(F)F)cc1 36611984 ILWBFTSXGCMPLC-YWFITGJYSA-N 515.494 3.308 5 40 KGBB COCCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc([N+](=O)[O-])ccc21 101094569 RSXRULRUVVAIEB-HFGXJBEUSA-N 531.037 3.253 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1 222879202 ASYAIANOLALALS-XMMPIXPASA-N 507.543 3.377 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223111128 PBIXIUYJXGYAJP-RUZDIDTESA-N 568.652 3.146 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408681066 DZEXCIWNNMZMCO-KJSBAXDASA-N 505.483 3.101 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)Nc3ccc(F)cc3)C2=O)o1 409402566 WTHBIKJFCVJTOL-ODLFYWEKSA-N 538.444 3.224 5 40 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583.619 3.131 5 40 KGBB COC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)CC2=O)cc1 408638264 QKYNFOHDTZQRFK-FQEVSTJZSA-N 546.488 3.380 5 40 KGBB CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1[N+](=O)[O-] 100008754 AKGBCDHBVHVNFH-UHFFFAOYSA-N 515.285 3.423 5 40 KGBB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F 103102739 AJYNQIQJDZWQER-UHFFFAOYSA-N 527.433 3.481 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223201412 IUSUQCHDWIQLJP-SANMLTNESA-N 552.653 3.445 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260987273 PHGOOJUESLWWLN-MOPGFXCFSA-N 534.635 3.010 5 40 KGBB COc1ccc(OC)c(-n2c(CNC(=O)c3ccc(C)c([N+](=O)[O-])c3)nnc2SCC(=O)Nc2nnc(C)s2)c1 11852488 PDHFFOPGMJWMMO-UHFFFAOYSA-N 584.640 3.322 5 40 KGBB COc1ccc(N(CC(=O)NC[C@H](C)NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 197886431 CFHGIDJAZJOLRD-QHCPKHFHSA-N 830.851 3.249 5 40 KGBB CCOC(=O)COc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1[N+](=O)[O-] 408954417 WXDHRXXJFAGYPO-RLGZEVEKSA-N 690.525 3.428 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccccc4C)c([N+](=O)[O-])c3)C2=O)o1 409399736 LFVHYFWNAISAIR-ODLFYWEKSA-N 534.481 3.393 5 40 KGBB CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1 19923954 DSYJELXGDBWBPV-XMMPIXPASA-N 523.542 3.460 5 40 KGBB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 20082563 GJAYTQNASIXLNT-QHCPKHFHSA-N 502.579 3.398 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1 100820919 GKOZPATYXWLRRK-OLFWJLLRSA-N 527.493 3.425 5 40 KGBB COc1ccc(CCn2c(=N)c(S(=O)(=O)c3ccccc3)cc3c(=O)n4ccccc4nc32)cc1OC 101049537 PHFCNNXKPOSLHB-UHFFFAOYSA-N 516.579 3.221 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261114831 YGSGAHBLWNJCRI-SJORKVTESA-N 569.478 3.455 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1)S(C)(=O)=O 408548146 PSHVRTNARDQWPF-UHFFFAOYSA-N 562.626 3.426 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 409337803 WGFXATUNQOYVHQ-VMOHIOPYSA-N 665.462 3.424 5 40 KGBB CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 3431281 QLUWUDWNCNXHPO-UHFFFAOYSA-N 520.589 3.144 5 40 KGBB CC(=O)OC[C@@H]1O[C@H](Oc2cc3oc(=O)c4ccccc4c3cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 70700861 XXRPMXPYXTZFAD-WOKGGPCBSA-N 576.938 3.062 5 40 KGBB O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 100239034 PKSIRCNAOOFKFO-NWDGAFQWSA-N 526.185 3.339 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@@H]3C2=O)cc1 101392631 ILDAYPHPBURGQG-TUAOVVRQSA-N 564.558 3.202 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 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O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408660194 LOJFVUCASOFFRO-GBWAXLIHSA-N 513.506 3.111 5 40 KGBB CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1[N+](=O)[O-] 408971910 LUBRKTHKSLKGSH-OWXSRONMSA-N 597.646 3.139 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc(C(=O)O)cc4)c([N+](=O)[O-])c3)C2=O)o1 409402095 VFNDSNUFEZSBQO-NVMNQCDNSA-N 551.464 3.353 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222533348 OVXZIVUZNGKCHO-WMZHIEFXSA-N 548.662 3.400 5 40 KGBB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCC2 14274438 AYTPWSNVODUTSG-UHFFFAOYSA-N 504.590 3.285 5 40 KGBB COc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 104708405 MXOVKYAKUYXQGN-UHFFFAOYSA-N 581.607 3.244 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 106599199 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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(C)cc1 408834082 UIIFZXAMEJIJAL-JYWRCUDFSA-N 558.410 3.483 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409178519 JFDZLRHDVOZORQ-IDQDRXHYSA-N 558.410 3.483 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccc4c(c3)OCO4)C2=O)o1 409400299 NXWVJGTZYQDVJY-ZDLGFXPLSA-N 521.438 3.375 5 40 KGBB O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(c3nc4c5cnn(-c6ccc(F)cc6)c5ncn4n3)CC2)c1 98046238 LRRSNKPMHBLREG-UHFFFAOYSA-N 522.522 3.079 5 40 KGBB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccc([N+](=O)[O-])cc2)ccc1O 101176229 ZRJWELUCTUFVLP-BDTNDASRSA-N 506.427 3.268 5 40 KGBB O=C(c1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 101773951 ALMBFPCMXTYYID-UHFFFAOYSA-N 544.568 3.428 5 40 KGBB O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 103151594 WZMALAQTTWYBPH-QLBJFCOMSA-N 523.509 3.266 5 40 KGBB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cccc([N+](=O)[O-])c1 2251645 OCOACDHDDXAFSM-UHFFFAOYSA-N 516.539 3.338 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2C)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101157261 NKAOPLARZGBYKU-OLFWJLLRSA-N 533.541 3.210 5 40 KGBB O=C(c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2nc([N+](=O)[O-])nc2Br)(C4)C3)cc1)N1CCOCC1 102833928 YCROODFUEYSMAS-DQCONPEVSA-N 559.421 3.355 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223973334 YHXIUWFGRMLZTR-HXUWFJFHSA-N 554.625 3.352 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1OC(C)C 408822288 LLDQYRMKRYVWKA-WYWXSHKMSA-N 568.564 3.108 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408824528 IBRMGXZXQNKVTH-BUDOKORBSA-N 558.410 3.483 5 40 KGBB COC(=O)c1cn(CC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)c2ccccc12 12589771 MEYNAARHFKLMQW-UHFFFAOYSA-N 500.514 3.264 5 40 KGBB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1 97949734 AGUZANMLLIOCQY-UHFFFAOYSA-N 530.379 3.382 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(F)c(F)c1 11691361 GKYXTKWNGQDTDY-YZTHAVIRSA-N 508.481 3.024 5 40 KGBB COc1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1NC(=O)C(C)C 22824439 JFLWCURECNADHJ-UHFFFAOYSA-N 501.565 3.161 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccccc3)c2=N)cc1OC 101083068 KDXUMQZBSLHGSX-UHFFFAOYSA-N 509.566 3.167 5 40 KGBB CCCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101176558 NZCDFJYIABNZAY-OLFWJLLRSA-N 504.543 3.384 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 101107883 LSDJMERHPLFGCN-OLFWJLLRSA-N 527.493 3.425 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@@H]2C1=O 101360200 CWAFBVSSLNKRAU-PFGOARBGSA-N 549.543 3.143 5 40 KGBB C[C@@H](NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 22313653 LASKIKAZIJFGDF-QGZVFWFLSA-N 517.585 3.071 5 40 KGBB CCCn1/c(=N\C(=O)c2ccc(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101239601 OCFAUUPFQGNDMN-OLFWJLLRSA-N 504.543 3.303 5 40 KGBB Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCC4)C3=O)cc2)cc1[N+](=O)[O-] 106763682 IEVQJVOQKVFTQJ-NDENLUEZSA-N 531.568 3.330 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261003381 SASPNEGZKDLSOX-SJORKVTESA-N 555.053 3.355 5 40 KGBB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1 409399712 KVYRUDGIHQAKDC-ODLFYWEKSA-N 564.507 3.484 5 40 KGBB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6077624 DIIZVQSLBSICJL-XMMPIXPASA-N 532.605 3.488 5 40 KGBB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c2=O)=N1 103827572 DLGHCAUXYJGDFV-MFUBYVTQSA-N 553.593 3.210 5 40 KGBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 408639506 XZOLETRTFVPISW-KRWDZBQOSA-N 548.464 3.215 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)CC1=O 408656941 HXSDGNSKNYUALR-UFMSNDFJSA-N 543.532 3.119 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@H]67)[C@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408670479 SLVMASFPDBQCFK-PZZFMAPHSA-N 527.533 3.419 5 40 KGBB O=C(NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1 13524861 AJTOPGNTZWIRDA-MFOYZWKCSA-N 514.520 3.470 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cccc(OC)c1OC 101176973 PCULVDKDXGUAMQ-JVCXMKTPSA-N 528.521 3.226 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 225218893 OLBSKOHIUKQBPX-FQEVSTJZSA-N 524.599 3.262 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)S(C)(=O)=O 408549018 VSPUWFLJOYSQMK-UHFFFAOYSA-N 569.017 3.462 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6C=C[C@H]([C@H]5C4=O)[C@@H]4C[C@@H]64)c3)CC2=O)cc1[N+](=O)[O-] 408654030 GBDJQLCIEYXYMV-HGYOJDLMSA-N 527.533 3.419 5 40 KGBB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(NC(=O)C(c3ccccc3)c3ccccc3)C2)cc1[N+](=O)[O-] 408655231 LTCUVUJMZQENQI-NRFANRHFSA-N 530.537 3.097 5 40 KGBB CCOCCCn1/c(=N/C(=O)c2ccc(OCC)cc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 11690866 OZAWCAJFGVVWEK-QCWLDUFUSA-N 518.570 3.392 5 40 KGBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCCNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 150487626 KZXVTZPTQQOZNY-UHFFFAOYSA-N 710.747 3.216 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224691802 UTPUAKMCMWANRY-INIZCTEOSA-N 585.477 3.074 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260811011 UJWZWYASDXLSIW-LJQANCHMSA-N 516.620 3.145 5 40 KGBB CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Br 108226307 QWAQBVKMTBGSNE-UHFFFAOYSA-N 578.489 3.430 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223678047 RDICRNCUBHJOPI-HSZRJFAPSA-N 518.636 3.393 5 40 KGBB O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Br)cc1 408688425 WHCFZQWACBMAAT-PBFVBANWSA-N 524.327 3.405 5 40 KGBB O=C(CN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O)N1CCOCC1 409142431 LKBSXGKLYDYXNN-LPYMAVHISA-N 506.540 3.493 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(OCC)cc1 101091549 UQQONWDMIJEMTK-SMIQBFMMSA-N 530.581 3.453 5 40 KGBB CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2nc3c(nc12)c(C(=O)OCC)nn3-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 195809276 PLJMDZTXMCMIBV-UHFFFAOYSA-N 636.450 3.141 5 40 KGBB COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@H]([C@H](C)O)[C@H]6[C@H](C)O)c23)c54 1774042490 ZMNNNJBGHWVPLI-VCXDHIOWSA-N 548.544 3.283 5 40 KGBB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2)CC1 100986526 TWKUALJWPDJREN-UHFFFAOYSA-N 540.646 3.007 5 40 KGBB C[C@@H]1CCCN(c2ccc(C(=O)O[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2[N+](=O)[O-])C1 108861296 ZSDVUJOMANPQTH-RTBURBONSA-N 560.629 3.036 5 40 KGBB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1 408711308 GNHIHXXPZWHDDM-UHFFFAOYSA-N 532.600 3.417 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 408987533 OZJLAODXKLFMFT-VZIOXZNFSA-N 523.567 3.114 5 40 KGBB O=C(CSc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl 409392168 PSXCSZJHLQQNQT-UHFFFAOYSA-N 501.956 3.166 5 40 KGBB COc1c(I)c2c(c([N+](=O)[O-])c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C 4805051 BMCCSLYWMBVGBY-QAPCUYQASA-N 584.319 3.395 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12 95100705 PCQAJIXJKDNXLV-JIVPGHBPSA-N 667.425 3.461 5 40 KGBB CCOCCCn1/c(=N/C(=O)c2ccccc2F)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 102919067 BESQKQPYPXKAHU-BGABXYSRSA-N 506.534 3.441 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N/C(=O)c1ccc2c(c1)OCO2 102920811 AYVXHWOJVCCYDA-QCWLDUFUSA-N 532.553 3.111 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223247626 XNVPGKWXXGODTL-SANMLTNESA-N 552.653 3.445 5 40 KGBB O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 22830007 QMOZURYTJUNGNX-UHFFFAOYSA-N 505.984 3.048 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101469543 JEBIMBIDHFBNFA-FJRSXGRASA-N 533.544 3.443 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223961598 VDTVXNABVYVSAT-QGZVFWFLSA-N 569.478 3.375 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225442638 VOSYWGQFJBOBFH-VQTJNVASSA-N 518.636 3.044 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)cc2)CC1=O 408664189 NXMXASJEUOAPCL-HBGVWJBISA-N 519.510 3.408 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225120368 MFRUBSHJQGPIDB-NRFANRHFSA-N 534.635 3.011 5 40 KGBB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 409044108 AXAJZSLEHXWEMS-OVCLIPMQSA-N 509.256 3.357 5 40 KGBB COCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 409264923 LUXRNJQCQQSCQC-UHFFFAOYSA-N 556.597 3.122 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222978474 FIEBETPWQPBDKB-LJQANCHMSA-N 504.609 3.003 5 40 KGBB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 106709698 LYWJEJPHQJFKAI-UNOMPAQXSA-N 514.516 3.076 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408770289 VRGYJRCHPLFCIB-KKGUTSHJSA-N 649.432 3.100 5 40 KGBB CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)sc(C(C)=O)c1C 409138117 YXFDLLLKQRXXLW-UHFFFAOYSA-N 560.614 3.133 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408674059 YHUDCWOFQZNKNZ-RYGJVYDSSA-N 505.483 3.018 5 40 KGBB COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@H](Cn5c4cccc5=O)[C@@H]23)cc1OC 1547138172 VLQURQZVBVCIQC-CMCWUKPRSA-N 544.608 3.297 5 40 KGBB O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 15021609 PMHUSQCCAAKWHS-VAVYLYDRSA-N 525.565 3.107 5 40 KGBB C[C@@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccc(S(N)(=O)=O)cc1 70708058 PCYAEKAPWZRRDX-MRXNPFEDSA-N 526.574 3.323 5 40 KGBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 163656605 WVSVMOWDQSECLM-BYHQVZLYSA-N 651.435 3.034 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224386447 RHVKWBXYDMSHCS-HSZRJFAPSA-N 534.610 3.366 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4ccc(Cl)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408941370 VQJVLMUENOQFTH-ZXJHQIPZSA-N 543.985 3.377 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222607126 TZOKHFUVPOQYJF-LJQANCHMSA-N 572.615 3.410 5 40 KGBB COc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 409383214 SOGADXPRSMLLIA-DHIUTWEWSA-N 552.492 3.395 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)Nc3ccccc3F)C2=O)o1 409403362 ZXAKTUYBVAXWCF-ODLFYWEKSA-N 538.444 3.224 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cccc(F)c1 11690815 COWHMTNHHKXIBU-SQEVGAHWSA-N 504.518 3.194 5 40 KGBB CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(c4ccccc4)c4ccccc4)C[C@H]32)C1=O 97955878 IYGIDKBXBKOEFF-VWLOTQADSA-N 539.592 3.468 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccccc1OC 409086144 FVFLUXNABVAJFS-JDCXBEBJSA-N 506.584 3.020 5 40 KGBB CC(=O)Nc1ccc(S(=O)(=O)N(c2ccc([N+](=O)[O-])cc2C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 97947945 JVYPCDSHUOIUSQ-UHFFFAOYSA-N 546.583 3.404 5 40 KGBB COc1ccc(Cn2c(=N)c(S(=O)(=O)c3ccc(F)cc3)cc3c(=O)n4cccc(C)c4nc32)cc1 100940512 PGSWZCHWHKMNCA-UHFFFAOYSA-N 504.543 3.466 5 40 KGBB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]21 245284915 UWOSZSPKPAQUJM-MNGFJMBLSA-N 545.548 3.217 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260965625 LPYHALQBGPNQGG-AVRDEDQJSA-N 564.661 3.100 5 40 KGBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1OC 102788153 HLWLHPKYKMOXKD-LOMBHUIZSA-N 522.558 3.081 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC 408737247 AZTYXOKSFFSCJT-CVGPFBNFSA-N 507.568 3.414 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Br)cc1 409336520 ORILHZGCBFUZNG-ZMUHTPIZSA-N 544.383 3.175 5 40 KGBB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc([N+](=O)[O-])ccc3N3CCOCC3)C(=O)O)n[nH]2)c1 408631287 DBWUPNJCKZOZMM-NDENLUEZSA-N 513.532 3.452 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408674057 YHUDCWOFQZNKNZ-CDHQVMDDSA-N 505.483 3.018 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408856806 RGZNIWDGRSUZNO-AFHVAHMMSA-N 568.564 3.108 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C 409147891 WIEZQVOUBSLJFK-IBGZPJMESA-N 513.536 3.489 5 40 KGBB O=C(CN1C(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2C1=O)OCc1ccc([N+](=O)[O-])cc1 409176724 WAHZVRLBRXJHDJ-UHFFFAOYSA-N 519.422 3.199 5 40 KGBB CCCC[C@@H](NC(=O)[C@H](N)Cc1cn(C(=O)OC)c2ccccc12)C(=O)OCc1ccc([N+](=O)[O-])cc1 504523266 RPNRWCGIKVICJK-FGZHOGPDSA-N 510.547 3.452 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc(C)c1 101125493 JXTKXGVUARQYAN-TZELUYNPSA-N 500.555 3.363 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 100368455 QGJKHADJUQSDCV-WLGHQHAYSA-N 569.661 3.190 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccc(OC)cc3)c2=N)cc1 100755168 DXTBJYPNAZBDPN-UHFFFAOYSA-N 509.566 3.167 5 40 KGBB biogenic O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 100886994 ATOMWAFPYOZNLP-HVHOJJEHSA-N 524.489 3.352 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260752902 DKWWCAGUUQDJKX-LJQANCHMSA-N 516.620 3.145 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260885744 CJUZAKWJCQZDPX-SJORKVTESA-N 525.027 3.346 5 40 KGBB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c1 409264729 PRXIKQQBHWOWOU-UHFFFAOYSA-N 527.511 3.002 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccncc1 101125015 KQIHBQQRCAKPAS-KRUMMXJUSA-N 503.559 3.086 5 40 KGBB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)C1=O 106743986 PERUZJLVUHCQNC-GRSHGNNSSA-N 536.540 3.279 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C1=O 108522751 JEBIMBIDHFBNFA-RZDWVWPCSA-N 533.544 3.443 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222657994 FYWZMOCWYFUZJK-SFHVURJKSA-N 504.609 3.001 5 40 KGBB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224541354 NDYTYHMZIIVBQH-QFIPXVFZSA-N 518.636 3.249 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224759132 PAWVUXRLGHQLFF-OAQYLSRUSA-N 552.625 3.088 5 40 KGBB COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2ccccc2)(C(=O)O)N[C@H]3c2cccs2)c([N+](=O)[O-])c1 245284482 SFMPFJBFGZEVHC-PDFGSZSQSA-N 507.524 3.181 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1cc(OC)cc(OC)c1 102919453 MBFCOYUXZYCIRA-RMLRFSFXSA-N 504.543 3.474 5 40 KGBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)c1 408768990 KSSHYJDMSXPMGL-RWTNITNYSA-N 587.570 3.405 5 40 KGBB O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C1=O)N1CCN(c2ccccc2)CC1 409013437 NIFRQJUUDBVMSG-WOJGMQOQSA-N 547.387 3.448 5 40 KGBB O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3179196 SBQWITYQICUMBZ-KRWDZBQOSA-N 557.031 3.329 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224992299 ZVZSNJTXAMWJJN-FQEVSTJZSA-N 560.673 3.278 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C(=O)n3nnc4ccccc43)N3c4ccccc4C=C[C@H]3[C@@H]2C1=O 248149386 UZNSUDBNVIWVAC-VDVKDMFPSA-N 536.504 3.078 5 40 KGBB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3OC)C2)cc1 408667060 IYICTHGLOZAIJC-KRWDZBQOSA-N 513.503 3.095 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 105497897 LKMJRXVNZJUFAY-LYFUXTGPSA-N 604.435 3.192 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261033050 XOHFIMNVWJRZGP-MRXNPFEDSA-N 555.053 3.355 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409077800 GFSKPFRHNKWXBP-WYWXSHKMSA-N 588.436 3.486 5 40 KGBB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)c(C(=O)O)c1OC 13751886 KYEKUJPSDLTDEW-FUDKSRODSA-N 519.466 3.361 5 40 KGBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 101456526 DHQTWJWEDYTMOR-SANMLTNESA-N 619.096 3.206 5 40 KGBB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 101995484 WZMALAQTTWYBPH-ZKMPZPQNSA-N 523.509 3.266 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222441507 KZMRRXJKUQRYCQ-JOCHJYFZSA-N 518.636 3.310 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223961653 VDTVXNABVYVSAT-KRWDZBQOSA-N 569.478 3.375 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225036018 JYNTXCIAXPDGNL-WOJBJXKFSA-N 518.636 3.310 5 40 KGBB CCCCCn1/c(=N\C(=O)c2ccc3c(c2)OCO3)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101230700 BZLFTBUBENMZBW-OLFWJLLRSA-N 502.527 3.486 5 40 KGBB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223565553 MCKPBCLXYUYJLP-FQEVSTJZSA-N 501.561 3.496 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)C)S(C)(=O)=O 260900082 UTPUAKMCMWANRY-MRXNPFEDSA-N 585.477 3.074 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC)c(OCC)c1 408734855 KQJMLJPTCMZNKZ-DUBROFONSA-N 527.555 3.097 5 40 KGBB COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 409130742 UPJPVRWDIMXPPD-UHFFFAOYSA-N 501.517 3.455 5 40 KGBB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4C[C@@H]5C[C@H](C4)c4ccc([N+](=O)[O-])c(=O)n4C5)c12)OC(C)(C)CC3 524732050 VJDJEYDHPHUGOY-DLBZAZTESA-N 535.553 3.300 5 40 KGBB biogenic CC1(C)C[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@@](C)(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 102179088 LWJUFVNILVPQPC-OPAMFIHVSA-N 540.620 3.345 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223434210 YQDAPWKIIDXFGY-RUZDIDTESA-N 586.642 3.285 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@H]3C2=O)cc1 247926470 ILDAYPHPBURGQG-HNRABGRISA-N 564.558 3.202 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 2060993505 UMCMPZBLKLEWAF-XBLSHXCHSA-O 615.898 3.225 5 40 KGBB CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N=C3O)[C@@H]2C1 17016233 UCRSEBPKILMDAH-AVRDEDQJSA-N 503.437 3.400 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222766919 VVJMSOBMWAJMJB-SFHVURJKSA-N 534.635 3.010 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@H]2[C@H]3c4ccccc4[C@@]34c3ccccc3[C@H]4[C@H]2C1=O 245237664 PNYLSUBREFHZOE-XZZSEQHWSA-N 510.502 3.312 5 40 KGBB C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc([C@@H]3O[C@@H](C)[C@@H](O)[C@@](C)(O)[C@@H]3O)c21 5497014 OMDANBMKOUVKAG-UHSTWWSLSA-N 508.523 3.398 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C)c1 224162045 ASNUMWZCQFEZAT-FQEVSTJZSA-N 518.636 3.167 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 13817298 QFRXLTANGLMRNN-YVMWEGPTSA-N 510.934 3.305 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)[C@@H](C)C(=O)NCC(C)C 224130255 QJFGMLOEMFKGKD-FQEVSTJZSA-N 518.636 3.167 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225117698 MBWVTTDERFYIKJ-QFIPXVFZSA-N 504.609 3.003 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 261017029 VPMYTLJPNNLYLW-MOPGFXCFSA-N 534.635 3.010 5 40 KGBB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224846471 OIHKWMSTUPNYKG-JOCHJYFZSA-N 518.636 3.450 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225122536 BBXJGEZJQMGPAY-JOCHJYFZSA-N 518.636 3.311 5 40 KGBB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)c1 408769956 RBTQURJYBMROAG-QFXXMJIKSA-N 516.535 3.384 5 40 KGBB O=C(COc1ccc(Cl)cc1Cl)NCCn1ncc2c(=O)n(Cc3cccc([N+](=O)[O-])c3)cnc21 12071880 TZFRKCZMCNEBMJ-UHFFFAOYSA-N 517.329 3.052 5 40 KGBB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105306714 WDGJWRLBXAIRQF-UHFFFAOYSA-N 527.632 3.136 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260990425 PXFPJZDTGDAAIV-SJORKVTESA-N 525.027 3.346 5 40 KGBB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 408679085 CCZLPTYMLOYJFZ-CYELZPNWSA-N 505.527 3.027 5 40 KGBB COc1ccc(CNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)cc1 604404284 BAJKZOCHVLWNJL-OGYMIEPQSA-N 500.555 3.246 5 40 KGBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 105498429 RAMUWRJUNQELSE-OLROSQPISA-N 529.958 3.074 5 40 KGBB COCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 409015188 OESYPDIFCOQEFR-NLZIUFDSSA-N 537.594 3.120 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3OC)c(=O)n2[C@@H]1c1ccccc1OC 409086777 HAAMSEGQYMCXSA-IGSWSUAKSA-N 566.636 3.038 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC(=O)Nc4ccccc4F)c([N+](=O)[O-])c3)C2=O)o1 409402102 VHCUXUDYBOMQRA-NVMNQCDNSA-N 568.470 3.233 5 40 KGBB COc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1 260787202 LACMIEMJWPFSOY-LJQANCHMSA-N 576.672 3.244 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408649839 AJUSOBKEZNVRHQ-YSGRDPCXSA-N 505.483 3.018 5 40 KGBB Cc1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1S(=O)(=O)N1CCOCC1 15912001 CFARUUMUBCMARR-UHFFFAOYSA-N 508.603 3.265 5 40 KGBB O=C(NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 22829993 SASYUCOAFLCVHI-UHFFFAOYSA-N 505.984 3.048 5 40 KGBB CC(C)N(C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C 102923865 XYAXLQCEDRGOHP-SANMLTNESA-N 615.709 3.309 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 225218990 BKSKUEMWYVBCNI-FQEVSTJZSA-N 524.599 3.262 5 40 KGBB CC(=O)Nc1ccc([C@@H]2N[C@](Cc3ccccc3)(C(=O)O)[C@H]3C(=O)N(c4ccc(C)cc4[N+](=O)[O-])C(=O)[C@H]32)cc1 245267867 MTOKWJDGSOBIRA-ANARSLNQSA-N 542.548 3.378 5 40 KGBB Cc1cc(Br)ccc1NC(=O)CSc1nnc(CNC(=O)c2cccc([N+](=O)[O-])c2)n1C 409141802 IZPMEICUWYZRRM-UHFFFAOYSA-N 519.381 3.455 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(Oc4ccc([N+](=O)[O-])cn4)c([N+](=O)[O-])c3)C2=O)o1 409400366 PKBYLNGRAGWKNH-CHHVJCJISA-N 539.413 3.171 5 40 KGBB CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3O)c2=O)=N1 43769658 RPYGRNORFIQTQK-FGGAIWKESA-N 523.567 3.201 5 40 KGBB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3)nn12 105308125 ASCQUWLGKVCXMS-UHFFFAOYSA-N 522.616 3.474 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409084055 WGYYOPKTJUYREM-ZNQKWNQWSA-N 558.410 3.478 5 40 KGBB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 100789407 UIDWSGPRZYUNTN-YJADQXIJSA-N 545.529 3.129 5 40 KGBB CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n21 409019834 XSLRIDCNJBPOSF-ZMIGGIFCSA-N 597.646 3.139 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)Cc1ccc(OC)c(OC)c1 31937002 ORCAMNBLNONUSP-BXVZCJGGSA-N 518.570 3.169 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224756157 MGQPLMPORBRLPV-JOCHJYFZSA-N 522.599 3.080 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225190298 SASPNEGZKDLSOX-DLBZAZTESA-N 555.053 3.355 5 40 KGBB CCOCCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 103123963 FSMYNBBZGQLTOO-LGOVKIFMSA-N 500.555 3.393 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223724312 ARMYLIVMAQOVND-QHCPKHFHSA-N 518.636 3.393 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223855500 FUHZHSFAJMWBQL-AWEZNQCLSA-N 531.418 3.221 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408658644 JWEZVDBKOXAWEN-VLHJDKHSSA-N 519.510 3.264 5 40 KGBB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccc([N+](=O)[O-])c5)[C@H]34)[C@@H]2C1=O 100864370 DGMZWXRLDGCVLP-ZTALVMEUSA-N 543.623 3.317 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 103629252 VFSFZUMFCVGAAB-LIHBCPLWSA-N 604.435 3.192 5 40 KGBB CC[C@H](c1nnc(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])n1-c1ccccc1)N(C)C 102909385 PWOXEYVERJRINE-LJQANCHMSA-N 532.648 3.360 5 40 KGBB Cc1cc(I)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112234590 FNQWYGQNIKAYCW-UHFFFAOYSA-N 526.356 3.471 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12 245231648 HKTOWLWRBVMDOR-ROVDASJOSA-N 667.425 3.461 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(Cl)cc1 409085404 CYWJODCNSYVUSN-KIHONOKQSA-N 555.012 3.394 5 40 KGBB CCOC(=O)[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409398020 AYVNGQUHRQPMLI-LWHXSLQUSA-N 521.866 3.051 5 40 KGBB COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O 20152790 QNVKTVQPPFBBCE-UHFFFAOYSA-N 502.527 3.225 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 103629244 VFSFZUMFCVGAAB-JZRHZWBPSA-N 604.435 3.192 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222881782 KXZAOUZLVMIYGM-QFIPXVFZSA-N 534.635 3.010 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC 408737248 AZTYXOKSFFSCJT-LJJBLSSYSA-N 507.568 3.414 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408765779 BKRYBHCIMAUYNZ-YRTOUZDRSA-N 632.445 3.215 5 40 KGBB COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C1=O 408549426 SOWQLBAVTPVSIY-FRKPEAEDSA-N 520.292 3.011 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3OC)c(=O)n2[C@H]1c1ccc(Cl)cc1 408724681 AYTWJGGPLBVSAH-SRKIZSPNSA-N 513.959 3.369 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225152326 HTLIMQNRPHAIDB-KRWDZBQOSA-N 525.027 3.348 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] 248116798 QAQJDDJXOCYEIO-QYNSMDLWSA-N 510.934 3.305 5 40 KGBB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C2)ccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408653168 FEEXRSPVEYKPOS-DLQIGINHSA-N 515.522 3.482 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409083407 VGYCZLHSVAOPPO-QVFHAIOXSA-N 602.419 3.206 5 40 KGBB CCNc1ccc(C(=O)OCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1[N+](=O)[O-] 5947828 OIGLJANKTNSDAZ-UHFFFAOYSA-N 535.516 3.020 5 40 KGBB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@H]3c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccccc1 8455627 MWFFXGVMTFYORY-ZKMPZPQNSA-N 523.509 3.266 5 40 KGBB COC(=O)C1CCN(C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 100073567 WASYCWVYBGJXSG-UHFFFAOYSA-N 539.994 3.172 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225152669 LBLTVNUKCGVYKT-JOCHJYFZSA-N 518.636 3.311 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c4ccc(Cl)c5C)[C@@H]3C2=O)c(C)cc1[N+](=O)[O-] 20477502 QAQJDDJXOCYEIO-YVMWEGPTSA-N 510.934 3.305 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 100564119 WZWFRVGPIYGQPG-UHFFFAOYSA-N 524.602 3.167 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224584423 IMCOAJQXYLLSMB-DEOSSOPVSA-N 546.646 3.236 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)cc21 32099717 FDNKUZMLIGTYFM-UHFFFAOYSA-N 513.620 3.344 5 40 KGBB O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1c(I)cc([N+](=O)[O-])cc1I 150405618 QFMUAHPDMVJEJP-NWDGAFQWSA-N 620.185 3.024 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224262484 BZKGHRSOIWVQNT-KRWDZBQOSA-N 555.053 3.212 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCN(C)CC4)ccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409036471 WGEAWQWLNILIJV-HDFSHUSISA-N 635.743 3.254 5 40 KGBB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 2091054 WRXUBMCDPVMCFP-RDJZCZTQSA-N 528.974 3.470 5 40 KGBB biogenic CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223051806 ZICKOCPNHGDSAP-IAGOWNOFSA-N 525.027 3.346 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225537756 KNJVLVRLCAEJRC-RUZDIDTESA-N 568.652 3.064 5 40 KGBB Cc1ccccc1CN(C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260797257 PCFZHAXOXONFPR-HXUWFJFHSA-N 530.647 3.454 5 40 KGBB CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1 8816988 PQHMYPHKOOTBLN-UHFFFAOYSA-N 505.556 3.043 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225539701 GTDOEOSTGFNQSN-WMZHIEFXSA-N 518.636 3.391 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 225567341 AXGXENDFFSDFAB-KRWDZBQOSA-N 525.027 3.265 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408668136 QXASSMIZNJTQQZ-CDHQVMDDSA-N 507.499 3.242 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409161292 MPNXXILNHWCSQH-POEBIKTISA-N 524.599 3.454 5 40 KGBB COc1c(I)c2c(c([N+](=O)[O-])c1OC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C 4805052 BMCCSLYWMBVGBY-YJBOKZPZSA-N 584.319 3.395 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409161293 MPNXXILNHWCSQH-YSSBIZNGSA-N 524.599 3.454 5 40 KGBB COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 19856562 BBULUWCVLSCDGW-UHFFFAOYSA-N 513.528 3.152 5 40 KGBB COc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 409027505 DCTVSCINPQAOGY-UHFFFAOYSA-N 582.635 3.180 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222593762 WUSBXGQZYRRZEM-DENIHFKCSA-N 548.662 3.134 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770468 XUWJZASUSJHFCY-WRFQGRBFSA-N 578.397 3.079 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409081881 ORZZPOWUBZNLPB-BYHQVZLYSA-N 604.435 3.192 5 40 KGBB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] 16043943 ACWOJOFDKFRKJH-VIFPVBQESA-N 510.739 3.404 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 145804276 LFOXEPJHZSXABK-WSDUQJHMSA-N 609.373 3.156 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222589291 UFJIJOKCVMIVHO-WMZHIEFXSA-N 518.636 3.125 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223114472 LLJYYQIYABSFML-AREMUKBSSA-N 552.653 3.445 5 40 KGBB COc1ccc(N(CC(=O)NC[C@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 260910253 XLIHDMVCGNKSIA-FQEVSTJZSA-N 527.555 3.063 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3Sc3ncccn3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 409105012 HPHDCFOZPHBHPR-LYRGBEMXSA-N 603.638 3.376 5 40 KGBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@@H]1c1ccccc1[N+](=O)[O-] 101455490 HXECQSCKUPVHQT-AREMUKBSSA-N 619.096 3.206 5 40 KGBB CC(C)N(C(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C 102923863 XYAXLQCEDRGOHP-AREMUKBSSA-N 615.709 3.309 5 40 KGBB COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1[C@H]([C@H](C)O)[C@H]6[C@@H](C)O)c23)c54 137646615 ZMNNNJBGHWVPLI-GYHMKYFYSA-N 548.544 3.283 5 40 KGBB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4[N+](=O)[O-])CC3)c21 100166685 CBDLRUFXEHMSKQ-UHFFFAOYSA-N 543.827 3.431 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224017212 NUEBDSYGXPYRDZ-QHCPKHFHSA-N 548.662 3.402 5 40 KGBB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)cc1 408712268 FYPLKSLUPUWTCX-UHFFFAOYSA-N 548.599 3.117 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409111832 CNJGSZYAEVHGSZ-ZNQKWNQWSA-N 571.999 3.279 5 40 KGBB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248153313 XPPOQJRWLZLJQW-VPBXCIAMSA-N 526.505 3.374 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261033148 XPFLLDWIMPTGID-MRXNPFEDSA-N 555.053 3.355 5 40 KGBB C[C@H](C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408683837 NPUXLAPBEPRMJM-QIVAEQKXSA-N 525.517 3.357 5 40 KGBB COc1cc2ccccc2cc1C(=O)NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1 109280987 QEQFMMBWXKFUFN-UHFFFAOYSA-N 535.626 3.430 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 261006579 SSLJRVXYXWORRU-LJQANCHMSA-N 518.636 3.310 5 40 KGBB C[C@H](Oc1ccc2c(c1)c1ccnc3c4ccccc4c(=O)n2c13)C(=O)NCc1ccc(S(N)(=O)=O)cc1 70708050 PCYAEKAPWZRRDX-INIZCTEOSA-N 526.574 3.323 5 40 KGBB biogenic CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223970689 SFAIPDYXUPVTLW-JOCHJYFZSA-N 564.661 3.102 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224133376 NTHNHPAKIPJZAF-QHCPKHFHSA-N 516.620 3.227 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 229851722 WXISZQRTXDFNMX-CCPXWOOUSA-N 549.543 3.143 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3F)C2=O)o1 409398995 GVLXURKLHSNHSO-WQRHYEAKSA-N 538.444 3.224 5 40 KGBB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c2=O)=N1 103827397 UADJGAVZKIICRA-RWTNITNYSA-N 583.619 3.218 5 40 KGBB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105315552 GRJWYZAJRAIZKF-UHFFFAOYSA-N 538.615 3.341 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225209227 QOZYQUKLCVKHKM-NRFANRHFSA-N 525.027 3.348 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225586120 QPLUJINLJFAYRU-RUZDIDTESA-N 568.652 3.064 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 408733836 AXBBMSVRFKLWDH-VPVLBGOXSA-N 581.603 3.233 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)C2=O)o1 409401407 TUMQIPCIYSUEPV-CHHVJCJISA-N 566.317 3.160 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 104607773 NCGNXFUKLGJGCE-OCEWKHMESA-N 608.673 3.333 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224693602 HVXFAASSEYBKSU-UHFFFAOYSA-N 518.636 3.452 5 40 KGBB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6162884 KQMRYCSLQGCHIY-VWLOTQADSA-N 530.589 3.458 5 40 KGBB O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1c(Br)cc([N+](=O)[O-])cc1Br 100239041 PKSIRCNAOOFKFO-RYUDHWBXSA-N 526.185 3.339 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408850285 KHHVWNJNOAGSNS-QCHPHUCNSA-N 523.567 3.199 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 103628720 LQQAHMAEUXHFRB-SLMZUGIISA-N 539.932 3.165 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 105303676 IUUJCWNOABXJMV-UHFFFAOYSA-N 583.671 3.167 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223230133 IKBSIAZDFMPAFP-IAGOWNOFSA-N 599.504 3.464 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408823866 GQHQNGFRRDWVAH-FJWZAKCXSA-N 553.593 3.208 5 40 KGBB O=c1c2ccc3c(=O)n(CCOCc4ccccc4)c(=O)c4ccc(c(=O)n1CCOCc1ccccc1)c2c34 100286018 IDCHWHLUZSOVPP-UHFFFAOYSA-N 534.568 3.499 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1OC 100391800 ILWROGAPCMSFHI-UHFFFAOYSA-N 520.442 3.050 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccccc1OC 8400087 INVCIVFDODDMKV-ZMIGGIFCSA-N 548.621 3.315 5 40 KGBB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224587739 SFNWKUWRXBDOSK-HSZRJFAPSA-N 576.672 3.244 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225231055 SAKOFDPWJMYZAS-QZTJIDSGSA-N 522.599 3.140 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225571724 VNSNSUIFKKETOJ-DENIHFKCSA-N 548.662 3.400 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC(C)C)/c1=N/C(=O)c1cccnc1 9215729 ZLKUIOMCUBWBHK-BGABXYSRSA-N 503.559 3.086 5 40 KGBB COc1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1C[C@@H](C)N(C(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2OC)C[C@@H]1C 100055015 VWMCNIISDXYVGL-IYBDPMFKSA-N 558.592 3.027 5 40 KGBB CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc([N+](=O)[O-])ccc3O)c2=O)=N1 103827036 CIHVURZKUPYFQD-RWTNITNYSA-N 553.593 3.210 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC(=O)Nc3ccccc3)C2=O)o1 409398251 CGUSCFUNWMREMY-PDGQHHTCSA-N 520.454 3.085 5 40 KGBB O=C(COc1ccc([N+](=O)[O-])cc1)Nc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1 13899583 SYGQFPMXEDCOAR-UHFFFAOYSA-N 510.415 3.236 5 40 KGBB O=[N+]([O-])c1cc([N+](=O)[O-])c(/N=c2\ccccn2-c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 100297456 XSJUZADRYNFXSR-OBGWFSINSA-N 516.295 3.159 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc(OC)c1 101233941 CFLHZTXPMUQPII-TZELUYNPSA-N 516.554 3.063 5 40 KGBB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4ccc([N+](=O)[O-])c3=O)[C@H]21 604405283 YJNHSGDZOPNADW-ZPJKGSQLSA-N 613.627 3.315 5 40 KGBB biogenic COc1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1-c1ccc(CO)o1 20153160 FKVSBNPCOUYXRL-UHFFFAOYSA-N 512.544 3.319 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225571759 VNSNSUIFKKETOJ-SIKLNZKXSA-N 548.662 3.400 5 40 KGBB CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)N=C3O)[C@@H]2C1 36316839 UCRSEBPKILMDAH-PGRDOPGGSA-N 503.437 3.400 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222468088 WYOWTEQNOJDJBL-DEOSSOPVSA-N 559.044 3.400 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)cc1 408754108 PJYFUBKRVLXPGM-ZTTNJJDWSA-N 531.546 3.445 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408761330 DQORUAPYZSMTGC-SCRHHBKZSA-N 632.607 3.475 5 40 KGBB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 20533602 AVPCCSOPUUKTNW-UHFFFAOYSA-N 515.574 3.259 5 40 KGBB C[N+]1(C)[C@H]2CC(OC(=O)[C@@H]3CC[C@](C(=O)OC4C[C@@H]5[C@@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@@H]1[C@H]1O[C@H]21 100745206 HEDWARVMLLWCKH-APELLSJMSA-N 600.756 3.451 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409361404 RQWGUAKBPQPHCW-YOKWNPFVSA-N 523.567 3.032 5 40 KGBB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1[N+](=O)[O-] 14276927 JSZJOFJRMMVSLA-UHFFFAOYSA-N 505.984 3.442 5 40 KGBB O=C1N[C@H](c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@H](C(=O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 110548898 AYUWKINOIQJQLF-DNVFCKCGSA-N 530.415 3.313 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225181134 OYRCRSVCJIMBCM-NRFANRHFSA-N 534.635 3.011 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1 101161688 QWWMBDCEQWZYSD-JVCXMKTPSA-N 534.569 3.482 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225112670 PHGOOJUESLWWLN-RTBURBONSA-N 534.635 3.010 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225411201 DIGXLPDJBLYGRF-QFIPXVFZSA-N 534.635 3.011 5 40 KGBB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)CC2)c1 38140812 FQIWMIORTRQADY-UHFFFAOYSA-N 540.598 3.371 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1cc(OCC)c(OCC)c(OCC)c1 101176727 CJLGTRMHYKCXNP-MXNGAVTRSA-N 578.622 3.410 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222481098 KGCZYRDXIAJOJG-QFIPXVFZSA-N 504.609 3.001 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 408549819 ZQQGVQXVWNDZIJ-RQZCQDPDSA-N 581.319 3.243 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 409383211 SNVCEGURYXETHI-GOTSBHOMSA-N 568.491 3.095 5 40 KGBB CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccc([N+](=O)[O-])c5)[C@H]34)[C@@H]2C1=O 100864373 DGMZWXRLDGCVLP-ACRKZRDJSA-N 543.623 3.317 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225178406 BCROWCSIEIRLFX-JOCHJYFZSA-N 504.609 3.003 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408729695 IEJZEPYBIVBWJS-VZIOXZNFSA-N 516.535 3.362 5 40 KGBB COc1cc(C(c2c(O)nc(S)nc2O)c2c(O)nc(S)nc2O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408735130 JXAWYQLJNXAKLI-UHFFFAOYSA-N 588.536 3.464 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223291817 FMDCKCQHXIBRRU-JOCHJYFZSA-N 518.636 3.391 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225112711 PHGOOJUESLWWLN-RBUKOAKNSA-N 534.635 3.010 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O 248129676 WNYNYQIBABOJEV-RTXPOLOASA-N 511.332 3.097 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3Oc3ccc([N+](=O)[O-])cn3)C2=O)o1 409399137 HZQGIGXPIMZEGT-SXGWCWSVSA-N 509.387 3.163 5 40 KGBB C[C@H](CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 150463104 QZMZVDJMFCXBHD-HSZRJFAPSA-N 710.747 3.215 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408761328 DQORUAPYZSMTGC-ARLGEPFESA-N 632.607 3.475 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCCc3ccc(OC)c(OC)c3)cc3c(=O)n4ccccc4nc32)cc1 100751628 PHLBIVOCNVMCBE-UHFFFAOYSA-N 553.619 3.370 5 40 KGBB biogenic COc1ccc(OC)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)CC2)c1 103113226 IBPMYJJPJIFYBC-UHFFFAOYSA-N 526.951 3.092 5 40 KGBB COc1ccc(N2C(=O)[C@@H]3[C@H](c4cccs4)N[C@](Cc4ccccc4)(C(=O)O)[C@@H]3C2=O)c([N+](=O)[O-])c1 229978368 SFMPFJBFGZEVHC-UKDJSQQHSA-N 507.524 3.181 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] 248337551 QFRXLTANGLMRNN-QYNSMDLWSA-N 510.934 3.305 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 261041380 ZGSFNLDTFGCRFW-GOSISDBHSA-N 534.610 3.284 5 40 KGBB COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n21 408959115 YIFSPJMZDOJSEH-PSXSOWLISA-N 562.398 3.459 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409147093 WFYRFSLRCGHNKP-LYRGBEMXSA-N 537.594 3.422 5 40 KGBB COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c(C)cc1[N+](=O)[O-] 12542076 UTUCIXAIONWUDF-UHFFFAOYSA-N 504.609 3.091 5 40 KGBB Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc(Oc3c(Cl)cccc3[N+](=O)[O-])cc2)cc1 107623446 WNSZHYCQWXHGFP-UHFFFAOYSA-N 575.983 3.170 5 40 KGBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 408639507 XZOLETRTFVPISW-QGZVFWFLSA-N 548.464 3.215 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408673914 XZWYSYLYTWIKMH-RYGJVYDSSA-N 507.499 3.242 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409107542 RWSHKSDDHCNJQI-MGSPXPDISA-N 536.610 3.029 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101484005 WXISZQRTXDFNMX-RFFSZZMTSA-N 549.543 3.143 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223381252 LXWQFPWANBLSGN-VWLOTQADSA-N 554.625 3.352 5 40 KGBB O=C(NC(=S)Nc1ccc(I)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 8833026 RQZAGQNQSCMABU-UHFFFAOYSA-N 512.329 3.163 5 40 KGBB CCCCn1/c(=N\C(=O)c2cccc(OC)c2OC)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101176555 WYDNCIFCLVZAJF-OLFWJLLRSA-N 504.543 3.384 5 40 KGBB NC(=O)C[C@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408647316 BQADLYZTEOCGSP-VRTXKXEJSA-N 594.407 3.475 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225122575 BBXJGEZJQMGPAY-QFIPXVFZSA-N 518.636 3.311 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408664190 NXMXASJEUOAPCL-MAODMQOUSA-N 519.510 3.408 5 40 KGBB CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc(Br)c1OCC(N)=O 16688330 BAXWPSIPRBXBBF-UHFFFAOYSA-N 501.765 3.475 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 408927375 WEXJLFLRPUSDSJ-BYHQVZLYSA-N 604.435 3.192 5 40 KGBB CCOC(=O)[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409398022 AYVNGQUHRQPMLI-SHLUWWQESA-N 521.866 3.051 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1 102412439 ABLNNKZXGCDQLL-LYRGBEMXSA-N 551.577 3.031 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223909738 VCONNHABCZPBJT-INIZCTEOSA-N 555.451 3.067 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260819630 XDFYGTUDXMUWSL-QGZVFWFLSA-N 567.064 3.499 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@H]1c1ccc(Cl)cc1 409092814 ZHGNXQHMACOGLE-AFHVAHMMSA-N 557.028 3.379 5 40 KGBB COc1ccc(N(CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 409125093 BZNJTVFERYTQAS-UHFFFAOYSA-N 546.514 3.363 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCC(=O)Nc3cccc(F)c3)C2=O)o1 409398064 BQESKSRJHGLYJL-GRSHGNNSSA-N 538.444 3.224 5 40 KGBB COc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 8384407 CWFRDGUOPIRLSE-UHFFFAOYSA-N 511.622 3.455 5 40 KGBB COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)F 2050302 KQABVSUVPWFPQN-FQEVSTJZSA-N 574.515 3.166 5 40 KGBB CCN(CC)CCOC(=O)c1cc2cc3cc(C(=O)OCCN(CC)CC)c(=O)oc3c(C)c2oc1=O 5496714 DYRLCHREYKGIFF-UHFFFAOYSA-N 514.575 3.205 5 40 KGBB CCOC(=O)COc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1[N+](=O)[O-] 408954421 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MPZWDTGRFAKPPB-OAQYLSRUSA-N 534.635 3.093 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260989282 PSMMDQCFNLEHKR-OALUTQOASA-N 534.635 3.010 5 40 KGBB COC(=O)CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O 408548530 IGJBGHRQCRLFRO-LZYBPNLTSA-N 663.162 3.449 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])o4)c(=O)n32)c1 408769955 RBTQURJYBMROAG-CBIIRDDDSA-N 516.535 3.384 5 40 KGBB O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1 2140254 JZJULXMEXPMZDE-BBEJJTJUSA-N 544.848 3.176 5 40 KGBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 33358547 WAQLCJPTLWVHKQ-GKKFRVOYSA-N 665.702 3.491 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408769837 POTMAJZENMLZHA-HUHAETNCSA-N 649.432 3.100 5 40 KGBB CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OCC 8385314 BNXLDVRXOMQLGI-UHFFFAOYSA-N 520.407 3.217 5 40 KGBB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 98045961 WZMALAQTTWYBPH-VJTSUQJLSA-N 523.509 3.266 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)n1nnc3ccccc31)N1c3ccccc3C=C[C@H]21 104104384 WUNSSEYWRRNUQX-VPBXCIAMSA-N 520.505 3.378 5 40 KGBB O=C(N[C@H](NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 217420403 FVTOEQCNZVBCID-BBEJJTJUSA-N 544.848 3.176 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OC 409095171 HFBBQLGFPDNHFX-FCKOQQNDSA-N 520.611 3.329 5 40 KGBB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Cl 409361671 QOVMNFDLTMXTAE-ZWSORDCHSA-N 519.875 3.439 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c3)C2=O)o1 409400591 PPRVIWOXTQCTJL-CHHVJCJISA-N 521.866 3.051 5 40 KGBB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6178080 QQINVBLWFVZCLF-JYFHCDHNSA-N 544.616 3.130 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223728174 VITFRAPXCRCLPV-JOCHJYFZSA-N 548.662 3.402 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408668138 QXASSMIZNJTQQZ-RYGJVYDSSA-N 507.499 3.242 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)CC1=O 408673693 XOXRECRTXYOHOK-OBNJBMLMSA-N 521.526 3.488 5 40 KGBB COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)cc2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]21 195529704 UWOSZSPKPAQUJM-DOUCHOMGSA-N 545.548 3.217 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222593831 WUSBXGQZYRRZEM-SIKLNZKXSA-N 548.662 3.134 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223204030 FXYPJPKOOGRKSI-DEOSSOPVSA-N 542.589 3.483 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408845764 LKYUAIQYDQDFGN-QCHPHUCNSA-N 523.567 3.199 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4cccc([N+](=O)[O-])c4)cc3C2=O)cc1 3332765 NLXZMOPJHLJGSF-UHFFFAOYSA-N 502.439 3.149 5 40 KGBB O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2c(c1)C(=O)N(c1ccc(Sc3ccc([N+](=O)[O-])cc3)cc1)C2=O 100529536 DHCRXPHXTMWMQL-UHFFFAOYSA-N 529.490 3.176 5 40 KGBB COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[C@H]1c1ccccc1[N+](=O)[O-] 101455483 HXECQSCKUPVHQT-SANMLTNESA-N 619.096 3.206 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222452011 BLQPKKLHPWNSAU-HXUWFJFHSA-N 524.599 3.262 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223158524 DIRQXHKJSMDAIY-AREMUKBSSA-N 582.679 3.454 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223696388 LKOPQTSQOTXMJJ-JOCHJYFZSA-N 518.636 3.125 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223761921 HKIYIDGFRAUGHL-HHHXNRCGSA-N 582.679 3.454 5 40 KGBB COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1OC 102788154 HLWLHPKYKMOXKD-NHGXRVPGSA-N 522.558 3.081 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224386394 RHVKWBXYDMSHCS-QHCPKHFHSA-N 534.610 3.366 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225149781 PXFPJZDTGDAAIV-IAGOWNOFSA-N 525.027 3.346 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222598138 RBONPARGPKEQSG-NZQKXSOJSA-N 532.663 3.434 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1OCC 408933679 JYHRACGTISDFDG-UYNZCYITSA-N 651.435 3.034 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)c1ccc(OC)cc1OC 101176627 MBXFYZBQUMQDGD-OLFWJLLRSA-N 504.543 3.240 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)COc1ccc(Cl)cc1 102872728 GAYHLPXBMXOIPP-ZQSIGOJWSA-N 536.972 3.165 5 40 KGBB O=C(CN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O)N1CCOCC1 214281459 HHKOUHVQWUTDIZ-YBFXNURJSA-N 514.472 3.190 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225188823 OVXCBDHJNFSJQK-GOSISDBHSA-N 522.599 3.142 5 40 KGBB CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409125722 JZOMLIQMSIRAON-UHFFFAOYSA-N 526.575 3.432 5 40 KGBB O=C(c1cc([N+](=O)[O-])ccc1N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCOCC1 22833681 IFJJYMUQZMRDKH-UHFFFAOYSA-N 509.441 3.321 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223204912 BLLWFUFECNGXCO-OAQYLSRUSA-N 548.662 3.400 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260797297 PFHUIBZMNAPEOI-QGZVFWFLSA-N 567.064 3.499 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n1C 409142744 AWYAFOIVOUCJJU-IBGZPJMESA-N 529.535 3.195 5 40 KGBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 8927409 DYRWMHSGSHZRSM-IBGZPJMESA-N 503.467 3.307 5 40 KGBB O=[N+]([O-])c1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc34)CC2)cc1 20533152 LLGWSLRRYLFQSZ-UHFFFAOYSA-N 515.555 3.345 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260971100 MNDWWPCUACGCSQ-CVDCTZTESA-N 518.636 3.391 5 40 KGBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Br)cc3)c2=O)=N[C@H]1c1ccc([N+](=O)[O-])o1 408733491 YJULVNGCZYNION-BXBOZWQASA-N 518.345 3.171 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)cc([N+](=O)[O-])c4O)c(=O)n32)cc1OCC 408933186 IFJHYTSCROSDPA-UYNZCYITSA-N 559.984 3.083 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409039086 WEVHKQFWFPCEKE-AXADVEHHSA-N 632.047 3.016 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225154953 BUKCDIBYOOUXHV-QGZVFWFLSA-N 555.053 3.356 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261111975 XXJDZRSBQWIUOF-IRXDYDNUSA-N 569.478 3.455 5 40 KGBB Cc1ccc(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1S(=O)(=O)N1CCOCC1 150510624 FVCRVLVOCGCDHY-UHFFFAOYSA-N 621.260 3.245 5 40 KGBB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1879301 LRQGJSAJNSRXCP-UHFFFAOYSA-N 561.536 3.246 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 408589585 DWJGPJGMPYTINW-LZYBPNLTSA-N 520.292 3.312 5 40 KGBB O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2ncnc(-c3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c1 104203598 VZEGKMANYZQNIZ-UHFFFAOYSA-N 547.265 3.168 5 40 KGBB CCOC(=O)[C@H](C)Oc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)cc1[N+](=O)[O-] 409403054 YLAPOCJRSYGJRM-LWHXSLQUSA-N 566.317 3.160 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101468692 CWAFBVSSLNKRAU-LUASENJMSA-N 549.543 3.143 5 40 KGBB CC(=O)Nc1cccc(N(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 101534462 HYYIPHADEGWCCR-UHFFFAOYSA-N 520.501 3.046 5 40 KGBB O=C1[C@H]2N=NN(CC(=O)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 101995487 WZMALAQTTWYBPH-PZUNEJSGSA-N 523.509 3.266 5 40 KGBB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(NC(=O)c4ccccc4[N+](=O)[O-])C3)cc2)cc1 408638905 UYOCZGFQLNQZOL-HXUWFJFHSA-N 545.504 3.042 5 40 KGBB Cc1nn(Cc2ccc(C(=O)NCc3ccn(C(=O)c4ccc(Cn5nc(C)c([N+](=O)[O-])c5C)o4)n3)o2)c(C)c1[N+](=O)[O-] 2796709 IWXIACXZFHPMDW-UHFFFAOYSA-N 591.541 3.227 5 40 KGBB COc1ccc2nc(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[nH]c2c1 10059977 HTGADLVCESCBRS-UHFFFAOYSA-N 505.559 3.500 5 40 KGBB CCOC(=O)c1c(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)sc2c1CCCC2 14154396 VGQOSASKFONMPD-UHFFFAOYSA-N 511.578 3.125 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N\C(=O)c1c(F)cccc1F 101122830 JWAXKZWRNOPCAX-WMMMYUQOSA-N 510.497 3.190 5 40 KGBB C[C@]12N=c3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3[C@H](c3ccccc3O1)[C@H]2C(=O)Nc1ccccc1 13361641 KOYHPKWQYPBZJT-WKCANSHNSA-N 512.547 3.233 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222472028 SLBIMMVVMWHARQ-XMMPIXPASA-N 589.070 3.409 5 40 KGBB CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc([N+](=O)[O-])cc1OC 408970595 JALYPAGROCIXLC-XSZPGNIMSA-N 627.672 3.148 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(O)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 409101605 PTRQZINAHMVZPP-YENNPUADSA-N 633.664 3.390 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c([N+](=O)[O-])c3)C2=O)o1 409398372 DMILHTBKLJURRZ-ZDLGFXPLSA-N 521.438 3.345 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 102811327 KRGJTUCYMMMFFI-ZXPTYKNPSA-N 564.595 3.019 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)S(C)(=O)=O 10362298 CEEAFRDIDAGIHG-UHFFFAOYSA-N 518.573 3.109 5 40 KGBB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 20082117 BVQDKCVBMDPMCK-QHCPKHFHSA-N 502.579 3.398 5 40 KGBB CN(C)CCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1 100136211 OWUDLCXTOJZAKA-UHFFFAOYSA-N 573.632 3.193 5 40 KGBB CCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101176388 NBIRYVNKWITYSH-OLFWJLLRSA-N 520.542 3.003 5 40 KGBB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408672576 VMAHQPLREYSVCK-JFBZGBKQSA-N 513.506 3.111 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1cccs1 408775340 SHEBNYDRJLCWJC-KCPLEYNQSA-N 550.412 3.236 5 40 KGBB COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 409376306 WYKVFTHSDDQJQI-LEWJYISDSA-N 508.439 3.078 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C)/c1=N\C(=O)COc1ccc(Cl)cc1Cl 31937307 FKOJKIPSVFENCS-MEFGMAGPSA-N 501.326 3.176 5 40 KGBB COc1ccc(CCn2c(=N)c(C(=O)NCc3ccc4c(c3)OCO4)cc3c(=O)n4ccccc4nc32)cc1OC 100753209 OECJYCWXTWXCHW-UHFFFAOYSA-N 553.575 3.047 5 40 KGBB biogenic CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223264902 PDQYFNAXKMZCHB-SFHVURJKSA-N 561.444 3.230 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@H]2[C@H]3c4ccccc4[C@@]34c3ccccc3[C@@H]4[C@H]2C1=O 245237661 PNYLSUBREFHZOE-IZIHTVISSA-N 510.502 3.312 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1 409386824 NMQGUOSGLRZWAK-FCHUYYIVSA-N 538.465 3.086 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)cc([N+](=O)[O-])c3OCC(=O)OC(C)C)C2=O)o1 409401273 RXEZOGZMOKREFU-CHHVJCJISA-N 566.317 3.160 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)N[C@@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 102925697 ADLHUOOROATLBW-RNLGNXJRSA-N 546.492 3.028 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225535693 CYAYJVVCTDHDJH-RUZDIDTESA-N 538.626 3.055 5 40 KGBB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1 408919804 CPXGALFAGYRNMN-BYHQVZLYSA-N 570.605 3.431 5 40 KGBB CC(C)CCNC[C@](C)(COC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 5047613 YJXKZSSBMHPCCI-XMMPIXPASA-N 515.523 3.194 5 40 KGBB CCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 102548898 LWFAGTYNRSYFNX-JVCXMKTPSA-N 534.569 3.311 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223826804 ROOUZQNOKCGRET-QGZVFWFLSA-N 525.027 3.266 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 100368382 JTYFBORCEYRQGQ-XOYGFPHKSA-N 539.635 3.099 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 224226781 RUHQTIQPKYAFCA-KRWDZBQOSA-N 555.053 3.212 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 409104578 JVVDKBHDZDRELH-XOBACGFXSA-N 603.638 3.376 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 70669875 UMCMPZBLKLEWAF-JIOLRLNESA-O 615.898 3.225 5 40 KGBB biogenic C[N+]1(C)[C@H]2CC(OC(=O)[C@@H]3CC[C@](C(=O)OC4C[C@@H]5[C@@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)(c4ccccc4)c4ccccc43)C[C@H]1[C@H]1O[C@H]21 100745207 HEDWARVMLLWCKH-MMXXGIORSA-N 600.756 3.451 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc(F)c1 101132340 COWHMTNHHKXIBU-NLBAYLNJSA-N 504.518 3.194 5 40 KGBB COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)CO[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] 103003202 JGVCMHIVSIOWNF-YWEHKCAJSA-N 555.653 3.385 5 40 KGBB C[N+]1(C)[C@H]2CC(OC(=O)[C@@]3(c4ccccc4)CC[C@H](C(=O)OC4C[C@@H]5[C@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21 217394035 HEDWARVMLLWCKH-NXRDVBCZSA-N 600.756 3.451 5 40 KGBB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222841428 HLGWVZMVOCJWGC-MRXNPFEDSA-N 525.027 3.346 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 222945433 YRNZZCLJTWUQPW-LJQANCHMSA-N 542.589 3.483 5 40 KGBB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223634742 GRGUSCJBNKQNQR-NRFANRHFSA-N 501.561 3.496 5 40 KGBB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224223808 DPGLVGBWSGQFRC-QGZVFWFLSA-N 525.027 3.204 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261121957 ZICKOCPNHGDSAP-SJORKVTESA-N 525.027 3.346 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408671079 STURTMUFVCJCMT-ISAJOVNSSA-N 519.510 3.097 5 40 KGBB CC(C)[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nc(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)n[nH]1 409152351 FAHZAHKJORQCHU-SFHVURJKSA-N 515.508 3.185 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222805336 XOHFIMNVWJRZGP-INIZCTEOSA-N 555.053 3.355 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223728223 VITFRAPXCRCLPV-QFIPXVFZSA-N 548.662 3.402 5 40 KGBB COc1ccc(CCNS(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cc2)cc1OC 409206779 PUAZCZDXQLPADB-UHFFFAOYSA-N 515.544 3.151 5 40 KGBB COc1ccc(CCN2C[C@H](C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2=O)cc1OC 103058237 XWEBHLUFSXYHRA-OAHLLOKOSA-N 539.463 3.204 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224073887 BCYGHPNJQPOCRD-KRWDZBQOSA-N 522.599 3.140 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 260982130 OHXPNMOUAUDNII-GOSISDBHSA-N 534.635 3.010 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260747744 ASGNAIYIYOKXHU-HXUWFJFHSA-N 530.647 3.188 5 40 KGBB N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1Cl 101135521 KGJXADNFJFCAJI-UHFFFAOYSA-N 513.941 3.489 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222485200 RAEFEUPCCOCNJL-OAQYLSRUSA-N 534.635 3.010 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225154990 BUKCDIBYOOUXHV-KRWDZBQOSA-N 555.053 3.356 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)CC1 32736237 FWZYZYFJYDFEJX-UHFFFAOYSA-N 505.556 3.389 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260922038 GSVBMJVYZDLWOA-OALUTQOASA-N 504.609 3.001 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 409083406 VGYCZLHSVAOPPO-HMEHKCSNSA-N 602.419 3.206 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c([N+](=O)[O-])c3)C2=O)o1 409398037 BGHNPHLXDBSPJM-ZDLGFXPLSA-N 538.444 3.224 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cccc(Cl)c1 11691282 FLUUQBRVPVWPEQ-FEWXOWJYSA-N 506.946 3.399 5 40 KGBB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 36144769 QQVIWVAXNAVEQJ-UHFFFAOYSA-N 516.352 3.386 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1 105498658 XTGKDYUZAAUVLV-JZVSFUAJSA-N 574.409 3.183 5 40 KGBB CCOC(=O)C1=C(C)n2c(s/c(=C\c3cc(Cl)cc(Cl)c3O)c2=O)=N[C@H]1c1ccc([N+](=O)[O-])o1 408730089 FHILJXAZVDBBKX-ROOCWEIGSA-N 524.338 3.421 5 40 KGBB CN(C)c1nc(-c2ccc([N+](=O)[O-])cc2)[n+](CC[n+]2sc(N(C)C)nc2-c2ccc([N+](=O)[O-])cc2)s1 103888157 KZZUVDBKQYPBTM-UHFFFAOYSA-N 528.620 3.157 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223700095 ZBQUCMJQFZFZOX-OAQYLSRUSA-N 548.662 3.134 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1cc(C)cc(C)c1 101177055 QGHUYHGOZVVEIF-TZELUYNPSA-N 500.555 3.363 5 40 KGBB O=C(c1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2nc([N+](=O)[O-])nc2Br)(C4)C3)cc1)N1CCOCC1 102833932 YCROODFUEYSMAS-FNZWZJOASA-N 559.421 3.355 5 40 KGBB COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1[C@@H](C(C)=O)[C@@](C)(O)C6)c23)c54 103665649 URTOHKHBNYPGQJ-RNAHPLFWSA-N 546.528 3.321 5 40 KGBB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2c1 20082560 GJAYTQNASIXLNT-HSZRJFAPSA-N 502.579 3.398 5 40 KGBB O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1 89793784 ZKGKPYIUBDPFDN-UHFFFAOYSA-N 509.484 3.121 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223426475 FHESGEDQAARLQB-NRFANRHFSA-N 522.599 3.222 5 40 KGBB COc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 408926648 VPJABXQZLSVBIE-UHFFFAOYSA-N 535.600 3.450 5 40 KGBB Cc1cc(C)c(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)c(C)c1 16050331 WOBJMTJFBZLWJU-UHFFFAOYSA-N 502.593 3.080 5 40 KGBB COc1cc2nc(SCC(=O)NC[C@@H]3CCCO3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC 101307925 RTDIDOOKPRHZNM-INIZCTEOSA-N 524.559 3.257 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(OC)cc1OC 105496887 NFTNWGHDKHNHKU-WQLLJXGDSA-N 604.435 3.192 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222524011 WBPIPUIDIQDHLR-VWLOTQADSA-N 556.616 3.194 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223741860 DKWWCAGUUQDJKX-IBGZPJMESA-N 516.620 3.145 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccc(OC(C)C)cc3)CC2)c([N+](=O)[O-])c1 408574582 SEXCPSVVBXTWFV-UHFFFAOYSA-N 500.577 3.396 5 40 KGBB COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 12600983 GKNXGEZPSPJGQH-UHFFFAOYSA-N 513.503 3.200 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(F)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223888150 CIMKTKRMBDGPHM-SFHVURJKSA-N 534.610 3.284 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408765411 VUXVEPJUOXEKQN-SCRHHBKZSA-N 632.607 3.475 5 40 KGBB CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)N[C@@H]1c1cccc([N+](=O)[O-])c1 20801059 PKYZVGXIGGYRHX-VQTJNVASSA-N 519.480 3.142 5 40 KGBB O=C(OCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100495979 OBXGIBXIQPLHGL-UHFFFAOYSA-N 534.481 3.336 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 105303668 WELCNFCCQMUOGM-UHFFFAOYSA-N 566.596 3.437 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccccc1Br 106419846 CAPIQUSDNPIALM-UHFFFAOYSA-N 534.436 3.031 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222714158 WOJGGWNMSIVWKP-AWEZNQCLSA-N 531.418 3.139 5 40 KGBB CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)cc2)CC1 11852952 MZBOBKQGSBYTHR-UHFFFAOYSA-N 545.599 3.433 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408673128 WLNLLGVSJXMTKG-UCFSKZDMSA-N 533.537 3.406 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccc(OC)c1 408996664 MCVVEVUWQSHGAI-WDONWYDGSA-N 602.581 3.466 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)ccc3OC)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409354854 ARHFBBDQERJTJM-FJWZAKCXSA-N 523.567 3.032 5 40 KGBB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225057560 RZWLZQXOLMDEIH-MRXNPFEDSA-N 521.577 3.314 5 40 KGBB COc1ccccc1CNC(=O)CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O 20152788 JEWVIJVHNSHJPO-UHFFFAOYSA-N 502.527 3.225 5 40 KGBB O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])Nc1cc(Cl)ccc1[N+](=O)[O-] 97982277 RTNHGQQWSLUECT-AATRIKPKSA-N 541.256 3.030 5 40 KGBB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1[N+](=O)[O-] 98046297 LVKWQKPLWAZOCB-HAHDFKILSA-N 550.556 3.495 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222598069 RBONPARGPKEQSG-NFBKMPQASA-N 532.663 3.434 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C[C@H](C=C5C)[C@H]4C3=O)c2)c1 408681068 DZEXCIWNNMZMCO-REIWIRAVSA-N 505.483 3.101 5 40 KGBB O=C(NCc1cccc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 44430470 ACAWZWPFGZMXOK-UHFFFAOYSA-N 524.402 3.179 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Br)cc1 100870548 QMTOXDHESCRYPL-JKALPCAWSA-N 528.384 3.469 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1c(F)cccc1F 100820945 VVNANPOERQJQPH-RADFDNFISA-N 508.481 3.024 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223703166 WNULGOCFQCMXRE-QFIPXVFZSA-N 532.663 3.434 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H]([C@@H]7C[C@@H]67)[C@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408670481 SLVMASFPDBQCFK-VMMMMIBESA-N 527.533 3.419 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccc(OC)c(OC)c1 101249823 XKCNQKDCOMBZEI-ZXPTYKNPSA-N 548.596 3.399 5 40 KGBB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112234187 YMBGQMZACZZTFC-UHFFFAOYSA-N 525.543 3.412 5 40 KGBB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1 409155863 DRMOULWDLZTNDZ-INIZCTEOSA-N 512.592 3.409 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 8400106 JRAKSDWIPKVAOU-MKWGYRPRSA-N 578.647 3.324 5 40 KGBB Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O 9357720 WNYNYQIBABOJEV-KEXUJGGDSA-N 511.332 3.097 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OC 409103288 XSZKNBYPZOZVEO-WVWKGNOCSA-N 601.479 3.489 5 40 KGBB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc([N+](=O)[O-])c1O 409193874 GSPLRAFRJQERIB-NVMNQCDNSA-N 501.473 3.145 5 40 KGBB COc1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 59882403 FCWRSPGLVNJIMJ-UHFFFAOYSA-N 558.588 3.295 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222728369 HREABHXIVARQMV-SFHVURJKSA-N 504.609 3.001 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223118770 WFLFKQSZKGVXBD-IBGZPJMESA-N 504.609 3.003 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225030198 JTMJODZOXPFPEA-RBUKOAKNSA-N 504.609 3.001 5 40 KGBB O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1)Nc1ccc([N+](=O)[O-])cc1Cl 103057684 QLWYKXYUCUGIQJ-UHFFFAOYSA-N 567.020 3.055 5 40 KGBB COc1ccc(CCNC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 104708366 UAZBMHFIBHYBKY-UHFFFAOYSA-N 529.571 3.175 5 40 KGBB CC(C)Oc1cccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c1 107803034 MPMIKBUXWSHQJI-UHFFFAOYSA-N 513.620 3.056 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)c2)CC1=O 408664208 OBRIQVSFXPBCII-CQSZACIVSA-N 546.448 3.271 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409359682 NKBFYJVHRLJTMI-YOKWNPFVSA-N 502.552 3.496 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=O)c3cccc(I)c3)CC2)c([N+](=O)[O-])c1 408571419 AURLEAQBKWUOQN-UHFFFAOYSA-N 509.300 3.339 5 40 KGBB COc1cc(OC)cc(-c2nc(S/C(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)C(=O)O)n[nH]2)c1 408634044 RIPQJZRSUFXDNH-FYJGNVAPSA-N 526.575 3.367 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 408789605 MWJSZLSFRJNDDR-VLOXRPPESA-N 525.608 3.437 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223305191 MNRMCFRFRDMURT-IBGZPJMESA-N 531.418 3.221 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1 13130938 LOLCPMQKGKFAJO-UHFFFAOYSA-N 531.635 3.314 5 40 KGBB COc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 20239378 WGGBGHUFJYWOKG-UHFFFAOYSA-N 516.601 3.411 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(C)C)N[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101572097 NUBVRMKFFZDWDT-ZRIOWSNCSA-N 551.559 3.293 5 40 KGBB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n2C)cc1OC 107732383 NXBNLFHLUDGPAK-WEVVVXLNSA-N 546.993 3.454 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)c1 260956997 KRVDHGYNCHAQMT-LJQANCHMSA-N 518.636 3.310 5 40 KGBB CSCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)OCC(=O)NCCCc1ccccc1 8690571 VIRZPUOEMDCREK-HXUWFJFHSA-N 507.996 3.392 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223970750 SFAIPDYXUPVTLW-QFIPXVFZSA-N 564.661 3.102 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 261003374 SAKOFDPWJMYZAS-MSOLQXFVSA-N 522.599 3.140 5 40 KGBB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1 25396288 HYMGDMLYQCHNQE-UHFFFAOYSA-N 509.924 3.276 5 40 KGBB O=C(COC(=O)Cc1n[nH]c(=O)c2ccccc12)Nc1c(Br)cc([N+](=O)[O-])cc1Br 72119742 BFQLGMOJXCBTDO-UHFFFAOYSA-N 540.124 3.081 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223678097 RDICRNCUBHJOPI-QHCPKHFHSA-N 518.636 3.393 5 40 KGBB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223703232 WNULGOCFQCMXRE-JOCHJYFZSA-N 532.663 3.434 5 40 KGBB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224832140 XCLKLJLNRFCAIL-GOSISDBHSA-N 534.610 3.366 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 408753654 HAIQAYBTRZYWBJ-KQQLFIIESA-N 561.572 3.454 5 40 KGBB O=C1N[C@H](c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)[C@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 97984023 AYUWKINOIQJQLF-PWHSHALESA-N 530.415 3.313 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101471326 XAZHWDYKSSFUII-NIVHOULJSA-N 533.544 3.443 5 40 KGBB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224546863 HNFSWXIAKPSIPG-DEOSSOPVSA-N 546.646 3.236 5 40 KGBB CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n21 409012070 HLAMNQHDAREPFV-GOOXQAOHSA-N 567.620 3.130 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1C 409147893 WIEZQVOUBSLJFK-LJQANCHMSA-N 513.536 3.489 5 40 KGBB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnnn1C 102990486 OAAWSVJZRNBKCI-UHFFFAOYSA-N 529.579 3.156 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223849545 XDFYGTUDXMUWSL-KRWDZBQOSA-N 567.064 3.499 5 40 KGBB CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n21 409020084 ZCNHTZXMVYCJHO-KZVLXBEFSA-N 537.594 3.122 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409139135 ADWYWVMEODSPJY-ZNQKWNQWSA-N 558.410 3.483 5 40 KGBB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)sc2c1CCC2 2630088 RNJVPZZGWDWRKP-UHFFFAOYSA-N 531.572 3.397 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccccc3)c2=N)cc1OC 101158463 DLTNJQLYUVBHQU-UHFFFAOYSA-N 523.593 3.475 5 40 KGBB CC1=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)OC[C@H]2CCCO2)=C(C)N1 101404900 WGAFSIDTWRASFJ-NIYFSFCBSA-N 565.579 3.231 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 105499048 MZMGNTCFRISXNQ-JYWRCUDFSA-N 556.578 3.042 5 40 KGBB COc1ccc(CCNC(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3C[C@@H]4C[C@@H](Cn5c4cccc5=O)[C@@H]23)cc1OC 1547205844 VLQURQZVBVCIQC-QPQWRFRXSA-N 544.608 3.297 5 40 KGBB biogenic CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@H]2CCCCO2)=C(C)N1 113288193 SOOCCEZHZUEQKC-AMGIVPHBSA-N 625.656 3.330 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 223779495 ACQITFJTLCVDPR-IBGZPJMESA-N 542.589 3.483 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408823646 FQWKXAPBUWVQDG-YJADQXIJSA-N 507.568 3.494 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)c1ccccc1C(F)(F)F 11691090 ZJCCYHUSUMXUPO-OFWBYEQRSA-N 514.460 3.232 5 40 KGBB COc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 104708277 PKHCHUJTJDDCIO-UHFFFAOYSA-N 540.598 3.156 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1F)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 224690859 ZGSFNLDTFGCRFW-SFHVURJKSA-N 534.610 3.284 5 40 KGBB COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 15980063 CWRDHQFWINQUDV-IYBDPMFKSA-N 505.549 3.066 5 40 KGBB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 38152792 MKVJHLZVVCHAFO-UHFFFAOYSA-N 527.452 3.271 5 40 KGBB O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)Nc1ccccc1N1CCOCC1 100367768 CJWCPMJKAOMMLC-STZFKDTASA-N 544.611 3.191 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccc(OC)cc1 101162717 CFAWYERXQMFNEP-JVCXMKTPSA-N 518.570 3.391 5 40 KGBB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O)N1CCOCC1 214291144 AJUVNACAHRHPRQ-LPYMAVHISA-N 506.540 3.493 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223267859 CDFSISKRMCGLLE-GOSISDBHSA-N 522.599 3.142 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 247331348 OXVBHYUEBUHCBA-MRLUPLGUSA-N 538.516 3.395 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260979724 NVKDSCPKBNSHOM-UXHICEINSA-N 518.636 3.310 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409101906 BXCHXVKRIKUYMN-KEWOFRHOSA-N 500.964 3.258 5 40 KGBB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@H]3C[C@@H](Cn4c3cccc4=O)[C@@H]12 604406051 ZMJITLWEYXUXSG-ZPSQAQLESA-N 531.657 3.302 5 40 KGBB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408736170 JIWVTCASTKIALQ-IYMWYRQMSA-N 552.565 3.444 5 40 KGBB O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)O)cc1NC(=O)COc1cccc([N+](=O)[O-])c1 9360453 BGCZYSYHSLTPHR-UHFFFAOYSA-N 510.415 3.236 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1Cl)[C@H](C)C(=O)NCC(C)C)S(C)(=O)=O 260915144 RUHQTIQPKYAFCA-QGZVFWFLSA-N 555.053 3.212 5 40 KGBB CCOC(=O)c1ccc(N2CCN(C(=S)NC(=O)c3ccccc3I)CC2)c([N+](=O)[O-])c1 408571738 DWHCLHYPSAIIBJ-UHFFFAOYSA-N 568.393 3.213 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223453508 TZADIDJOYDCETJ-IBGZPJMESA-N 534.635 3.011 5 40 KGBB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223544439 ZFIQJZWNIVAEAV-HXUWFJFHSA-N 518.636 3.045 5 40 KGBB COc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224943625 ZKKUOMMBGHWHAS-IBGZPJMESA-N 576.672 3.244 5 40 KGBB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc([N+](=O)[O-])cc2)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 408638927 DPEPQFLXPHDMKL-CQSZACIVSA-N 518.438 3.436 5 40 KGBB CCOCCCn1/c(=N/C(=O)c2cccc(F)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 9281224 UQZLRAORHGYFCP-BGABXYSRSA-N 506.534 3.441 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225564060 PXMOZXCYNQNPIH-AREMUKBSSA-N 552.653 3.364 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC 409109199 ZKXNEEQIJFNTJZ-NWKGEQBZSA-N 631.505 3.497 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2 8400148 HHYDAQYRUGXRHC-MLJBDGAYSA-N 571.567 3.278 5 40 KGBB O=C(COC(=O)[C@H]1CC(=O)N(NC(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100398114 JIUCWZWVBOAKDE-SFHVURJKSA-N 548.464 3.215 5 40 KGBB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 409136173 TZUYLNICDYLZAP-UHFFFAOYSA-N 528.543 3.404 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1cccc(OC)c1 2797285 AWRIOHUIKAVLQQ-QKSFETHESA-N 548.621 3.315 5 40 KGBB C[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H](NC(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 5327877 BEUSXTJFSNEHDV-QXNHNSEWSA-N 541.391 3.067 5 40 KGBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100356804 ZGKKPIWWHKICTN-BOUDZANMSA-N 502.479 3.166 5 40 KGBB COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2c3ccccc3cc3ccccc23)c(N)n(Cc2ccccc2)c1=O 103106991 DKEJOMPNRTYYJJ-UHFFFAOYSA-N 551.555 3.160 5 40 KGBB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 3333387 MUMWRPWYWGTNOR-SFHVURJKSA-N 516.981 3.258 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223909685 VCONNHABCZPBJT-MRXNPFEDSA-N 555.451 3.067 5 40 KGBB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)cc1 408653293 FALYDVLBMFLFET-QGZVFWFLSA-N 513.503 3.095 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)c(=O)n32)cc1 409033702 OXDRQKNZUNTUGI-JGZDWKDESA-N 568.564 3.108 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 409099519 NYFSJEGBDZGPMN-YOKWNPFVSA-N 678.505 3.339 5 40 KGBB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1[N+](=O)[O-] 100829611 HVYAFRFEFZSJTB-XYGWBWBKSA-N 564.583 3.419 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cccc([N+](=O)[O-])c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 102880303 FBPNRLVTHGUZLC-OLFWJLLRSA-N 533.541 3.210 5 40 KGBB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C(=O)OCC)c1C 105306500 VLFKPHWUHOOYAB-UHFFFAOYSA-N 550.615 3.282 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408934401 CMABBLCUWLVFJG-CSJROMOCSA-N 592.674 3.330 5 40 KGBB Cc1ccc(C(=O)Oc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1S(=O)(=O)N1CCOCC1 4257241 JCFFDNCDFAQZIC-UHFFFAOYSA-N 525.539 3.396 5 40 KGBB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc([N+](=O)[O-])c4O)c(=O)n32)c1 8400162 OJOMDXAGLRIWSM-NLZIUFDSSA-N 542.573 3.496 5 40 KGBB O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1 16524220 MJTUEJGOKZDYAB-OAHLLOKOSA-N 506.496 3.114 5 40 KGBB O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCc1nnc(-c2ccccc2Br)o1 103131860 DIJSVDFWLYNVBF-UHFFFAOYSA-N 525.337 3.007 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3ccc(OC(C)=O)c(OC)c3)C2=O)o1 409409159 NLOCCUWBRAKCES-WQRHYEAKSA-N 579.474 3.220 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)c1 409383212 SNVCEGURYXETHI-PKTZIBPZSA-N 568.491 3.095 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cc(OC)cc(OC)c1 101215054 MBFCOYUXZYCIRA-OLFWJLLRSA-N 504.543 3.474 5 40 KGBB COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c2=O)cc1OC 101330067 OTOQKWMFALBWEL-UHFFFAOYSA-N 546.580 3.276 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223023798 QSFCSBPFKHTRRJ-IBGZPJMESA-N 534.635 3.011 5 40 KGBB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223818120 RFLAWLPMPMLHLR-QGZVFWFLSA-N 537.038 3.490 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224010315 WAOFOAALPFBVMB-QHCPKHFHSA-N 534.635 3.093 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225541792 DXRUKONPUAMJKQ-SIKLNZKXSA-N 548.662 3.400 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br 408770467 XUWJZASUSJHFCY-MBNKTHEGSA-N 578.397 3.079 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@H]2C(=O)n1nnc2ccccc21 100880445 UZNSUDBNVIWVAC-WAABAYLZSA-N 536.504 3.078 5 40 KGBB O=C(Nc1nnc(CCOCCc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 195783491 KOBBFKKVXBLMAV-UHFFFAOYSA-N 660.563 3.329 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccccc1Cl 2121486 AOXHFUTXVRRYSI-WQLLJXGDSA-N 527.942 3.089 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 100368456 QGJKHADJUQSDCV-NLZIUFDSSA-N 569.661 3.190 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N/C(=O)c1ccc(OC)c(OC)c1 102919595 HHSITUCNLTVCII-RMLRFSFXSA-N 504.543 3.474 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225609412 VNNKJKCGOVSVPX-DEOSSOPVSA-N 589.070 3.409 5 40 KGBB Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)c4ccc(COc5ccc([N+](=O)[O-])c(C)c5)o4)[C@H]3SC2)s1 101178299 DKEBPHKERJTWPX-PGRDOPGGSA-N 603.660 3.380 5 40 KGBB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1)NC(=O)NC1CCCC1 103132661 ZVZVQHIWYQMQJA-UHFFFAOYSA-N 530.493 3.474 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 222845768 LJLAMLWIJQFIRY-FQEVSTJZSA-N 584.651 3.279 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223264957 PDQYFNAXKMZCHB-GOSISDBHSA-N 561.444 3.230 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)CC1=O 408673692 XOXRECRTXYOHOK-NBJYBMASSA-N 521.526 3.488 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409361401 RQWGUAKBPQPHCW-NWKGEQBZSA-N 523.567 3.032 5 40 KGBB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)nc1C 103127634 RELUHLZOQIDOMT-UHFFFAOYSA-N 554.581 3.351 5 40 KGBB CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1 105318779 HPWBMJDHWFGABJ-UHFFFAOYSA-N 529.600 3.063 5 40 KGBB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2Cl)CC1 105318871 CDGZWZGNHHWPJR-UHFFFAOYSA-N 533.054 3.354 5 40 KGBB C[C@H]1CCCN(c2ccc(C(=O)O[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cc2[N+](=O)[O-])C1 103093364 ZSDVUJOMANPQTH-OALUTQOASA-N 560.629 3.036 5 40 KGBB O=C(O[C@@H]1CO[C@@]2(CCCCO2)[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 226324729 SUYQNDWZTRSYMW-JTAQYXEDSA-N 576.427 3.388 5 40 KGBB CCOC(=O)[C@@H](C)Oc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1[N+](=O)[O-] 409398980 GPOHYHNBFINAQK-SHLUWWQESA-N 566.317 3.160 5 40 KGBB C[N+]1(C)[C@H]2CC(OC(=O)[C@]3(c4ccccc4)CC[C@@H](C(=O)OC4C[C@@H]5[C@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21 217394124 HEDWARVMLLWCKH-QEOHUWSNSA-N 600.756 3.451 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 224016065 OMIKCIRTZIEKKX-FQEVSTJZSA-N 554.625 3.352 5 40 KGBB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224660215 PXZZTYULHUBLES-LJQANCHMSA-N 516.620 3.227 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409033987 GGQPDRDDFMIJTB-BHSBJAHRSA-N 527.555 3.095 5 40 KGBB O=C(CN1C(=O)S/C(=C\c2ccc(SCCO)c([N+](=O)[O-])c2)C1=O)N1CCN(c2ccccc2)CC1 100368493 VFTCZPVFRAZXEZ-QNGOZBTKSA-N 528.612 3.064 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408722908 HSTLUIAAXVHWER-WQLLJXGDSA-N 527.942 3.089 5 40 KGBB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 6077746 HXWWLSUKAMPXAG-DEOSSOPVSA-N 532.605 3.488 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224835076 WVJAUHZYZDVIST-QGZVFWFLSA-N 525.027 3.266 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225586150 QPLUJINLJFAYRU-VWLOTQADSA-N 568.652 3.064 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261016991 VNSNSUIFKKETOJ-KNQAVFIVSA-N 548.662 3.400 5 40 KGBB O=C(Cc1csc(-c2cccc(Cl)c2)n1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 13098228 JVKSEVOGIUZQDJ-UHFFFAOYSA-N 506.993 3.447 5 40 KGBB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2Cl)CC1 14276723 QMTGLIUWJDLRAL-UHFFFAOYSA-N 505.984 3.442 5 40 KGBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100356809 ZGKKPIWWHKICTN-YBEUTXPYSA-N 502.479 3.166 5 40 KGBB Cc1cccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@@H](C)C(=O)NC(C)(C)C)c1 222733403 KRVDHGYNCHAQMT-IBGZPJMESA-N 518.636 3.310 5 40 KGBB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 409164351 HIUSAPKIPPCPJA-MRXNPFEDSA-N 512.592 3.409 5 40 KGBB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 97922814 DWYUFCIYEIFIIN-UHFFFAOYSA-N 514.487 3.039 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408821395 GYGLQTRZOUKEPE-QJWUKVPRSA-N 551.577 3.222 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Br)cc1 409336518 ORILHZGCBFUZNG-OLROSQPISA-N 544.383 3.175 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1cc2ccccc2o1 11691362 ZNQICUNBQKPOIR-JJJNVUDDSA-N 512.522 3.492 5 40 KGBB CCOC(=O)c1c(NC(=O)CSc2nnc3nc4[nH]c5ccccc5c4nn23)sc2c1CCN(C)C2 96929409 UVECAUSNPDCAPG-UHFFFAOYSA-N 522.616 3.111 5 40 KGBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)N1CCN(C(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)CC1 150399343 FYIXWXRBNYJMDN-UHFFFAOYSA-N 722.758 3.265 5 40 KGBB CCOc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 408609011 YBVFQKDRTMOICJ-XBXARRHUSA-N 510.459 3.154 5 40 KGBB COc1cc2nc(SCC(=O)NC[C@H]3CCCO3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC 101307930 RTDIDOOKPRHZNM-MRXNPFEDSA-N 524.559 3.257 5 40 KGBB O=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 103081222 CRLWWAPMAMGGCA-UHFFFAOYSA-N 544.870 3.015 5 40 KGBB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223353457 IFBLPAHQGVHJBZ-SFHVURJKSA-N 561.444 3.230 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409043808 ZTGCTRRAXJHCDU-DKOMQPSQSA-N 583.619 3.217 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 409090134 LIZBXUIRRRNIAQ-GTWFGUSFSA-N 656.559 3.229 5 40 KGBB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1OC 409099766 LLRMDSWYONFRRL-PZDOZLBDSA-N 601.479 3.489 5 40 KGBB COc1ccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)c([N+](=O)[O-])c1 409156471 OKDPAVFQEYWACH-IBGZPJMESA-N 529.535 3.488 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 224106184 AGFOAMYOXUXIGO-INIZCTEOSA-N 599.504 3.464 5 40 KGBB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)cc1 408665240 RBNBKURSPVVDEJ-GOSISDBHSA-N 527.530 3.485 5 40 KGBB O=C(COC(=O)[C@@H]1CC(=O)N(NC(=O)c2ccccc2)C1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 8927407 DYRWMHSGSHZRSM-LJQANCHMSA-N 503.467 3.307 5 40 KGBB COc1ccc(CCNC(=O)CSc2nnc(Cn3c([N+](=O)[O-])cnc3C)n2-c2ccccc2)cc1OC 98008426 PLYKUVHFDGVXPU-UHFFFAOYSA-N 537.602 3.197 5 40 KGBB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 106758096 HAUCFCFVWQBLGI-ZHZULCJRSA-N 561.594 3.420 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409034971 OUGDINDXOHSPDD-HDFSHUSISA-N 635.743 3.254 5 40 KGBB COc1cc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)cc1[N+](=O)[O-] 8692759 VYFUVNWUNMOAHN-UHFFFAOYSA-N 505.549 3.190 5 40 KGBB aggregator Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1 8913868 IBEYLUCXLGTZPC-MKYLKIGJSA-N 509.540 3.237 5 40 KGBB NC(=O)Nc1ccc(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1 103064946 WBUOUSDXUZNEHA-UHFFFAOYSA-N 516.102 3.406 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223173628 PGSWSPGXTMTVBQ-IAGOWNOFSA-N 599.504 3.464 5 40 KGBB COc1ccc(-c2nnc(NC(=O)CCCN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)s2)cc1 223735334 DUBOGZKIUTYZRU-UHFFFAOYSA-N 521.577 3.315 5 40 KGBB CCOC(=O)C1=C(C)[C@@]2(Br)[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3[C@@]1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 245231650 HKTOWLWRBVMDOR-WVTMUAPCSA-N 667.425 3.461 5 40 KGBB COc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)c3)CC2=O)c1 408642949 PXHHMCJBGSVPFC-OAHLLOKOSA-N 501.451 3.363 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2cc(OC)cc(OC)c2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 2238505 MTYJKQGHSLNKHU-ZXPTYKNPSA-N 548.596 3.319 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)cc1 260902071 OHWRIZGMKKECGC-HXUWFJFHSA-N 518.636 3.167 5 40 KGBB Cc1cccn2c(=O)c3cc(S(=O)(=O)c4ccc(Br)cc4)c(=N)n(C[C@@H]4CCCO4)c3nc12 101083693 IOZNKCSGJCJHJR-INIZCTEOSA-N 529.416 3.211 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cccs1 408775348 SHEBNYDRJLCWJC-XYMPBJBSSA-N 550.412 3.236 5 40 KGBB CCOc1ccc(CCNC(=O)[C@H](CCSC)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OCC 102982349 BKZPXVOVWINBKH-QHCPKHFHSA-N 610.755 3.306 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1cccc(OC)c1 2168413 ICHCBOHNTNJBGW-ZTTNJJDWSA-N 531.546 3.445 5 40 KGBB CCn1ccnc1P(=Nc1ccc([N+](=O)[O-])cc1Br)(N1CCOCC1)N1CCOCC1 12560695 AAFDRNQWRMBFIT-UHFFFAOYSA-N 513.333 3.226 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@@H]2CCCO2)/c1=N\C(=O)c1c(F)cccc1F 100820943 VVNANPOERQJQPH-WKGAAENLSA-N 508.481 3.024 5 40 KGBB CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1 109382120 JFJFUZCZBRPOIW-SFHVURJKSA-N 534.982 3.062 5 40 KGBB CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Cl 109684003 LTONUPKAQXKWGQ-UHFFFAOYSA-N 534.038 3.320 5 40 KGBB O=C(CN(C(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Br)cc1 408688427 WHCFZQWACBMAAT-VUEDXXQZSA-N 524.327 3.405 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409180861 SVGUJSVQWVVHRT-NRFANRHFSA-N 522.535 3.327 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 95100698 HKTOWLWRBVMDOR-FEOAPSFTSA-N 667.425 3.461 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccccc1[N+](=O)[O-] 101245227 IQYSZRLBRBBCPO-OLFWJLLRSA-N 533.541 3.290 5 40 KGBB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(=O)N1CCOCC1 106745250 KYJNRMQQNHCVMG-HMAPJEAMSA-N 527.555 3.468 5 40 KGBB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224990244 UQZMSYZBTWCSGG-HXUWFJFHSA-N 530.647 3.270 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@@H]1c1ccc(C)cc1 408824006 OZKBNWGIHPWEDH-JZVSFUAJSA-N 558.410 3.483 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 409144375 JWIQKWILGPVBPL-IDQDRXHYSA-N 635.436 3.334 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)c1ccc(C)cc1 9185511 XWUXBMCFSFWDTP-TZELUYNPSA-N 500.555 3.363 5 40 KGBB CCCC1=C(C(=O)OCC)[C@@H](c2ccccc2OC)n2c(s/c(=C\c3cccc([N+](=O)[O-])c3O)c2=O)=N1 59953080 RPYGRNORFIQTQK-FBHQFGEZSA-N 523.567 3.201 5 40 KGBB O=C(c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)CC2)c([N+](=O)[O-])c1)N1CCOCC1 98009022 ZILWKKVGEIBSAV-UHFFFAOYSA-N 548.621 3.149 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 105497444 APPLRHWSNOWONM-WQLLJXGDSA-N 604.435 3.192 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 229867716 XAZHWDYKSSFUII-CCPXWOOUSA-N 533.544 3.443 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 257345202 UMCMPZBLKLEWAF-QHPIBNJCSA-O 615.898 3.225 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 408548963 OIIPTEWWKIOPHT-CAOOACKPSA-N 534.319 3.401 5 40 KGBB CCn1c2ccccc2c2nnc(Sc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])nc21 12632958 QBYZPCJHQACKBU-UHFFFAOYSA-N 500.562 3.080 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OC)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409050686 YNOGDEQCIYGNOQ-VCDQAHEJSA-N 737.525 3.270 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260815407 VXGPVWQVHPBJST-LJQANCHMSA-N 546.646 3.154 5 40 KGBB Cc1ccc(CN(C(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1 260974505 NAJWQYIGCNRBFK-GOSISDBHSA-N 504.609 3.001 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3Cl)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409040983 ZKPFGGUUBFAHCH-QDNAUZDWSA-N 616.048 3.310 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 8400145 HHYDAQYRUGXRHC-BLJGQIRFSA-N 571.567 3.278 5 40 KGBB Cc1ccc(Cl)c(NC(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1Cl 12538958 FVXIJZHMMOLJNQ-UHFFFAOYSA-N 504.348 3.248 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 408753652 HAIQAYBTRZYWBJ-IJKLPWTBSA-N 561.572 3.454 5 40 KGBB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 8685623 DTJGVFGMEJPFHC-NRFANRHFSA-N 516.601 3.260 5 40 KGBB O=C(O[C@H]1C[C@@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CO[C@]12CCCCO2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 68563975 SUYQNDWZTRSYMW-ZRCGQRJVSA-N 576.427 3.388 5 40 KGBB O=C(CN1C(=O)S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1=O)N1CCc2ccccc2C1 409276096 YMMFKPPSGMRBSB-HMAPJEAMSA-N 508.556 3.053 5 40 KGBB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1 214316958 MRYNSSUXNWDHMX-FYJGNVAPSA-N 513.528 3.078 5 40 KGBB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 216320107 VRTSDRYTSIGNDT-UHFFFAOYSA-N 612.646 3.337 5 40 KGBB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223511385 ZPKULOKSSUWBCQ-FQEVSTJZSA-N 524.599 3.344 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(SC)cc1 2139857 FGYWHDIWRJGITP-SQWSFHKJSA-N 511.581 3.134 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](Cc4c[nH]c5ccccc45)N[C@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@@H]3C2=O)cc1 101392623 ILDAYPHPBURGQG-YTEUAAESSA-N 564.558 3.202 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260984965 OUJSCQAYRKZVAM-RXVVDRJESA-N 534.635 3.092 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)CC1=O 408656934 HXSDGNSKNYUALR-FVTXKPAASA-N 543.532 3.119 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 408784960 XDSJBJPYMLFOAJ-ZMUHTPIZSA-N 556.578 3.042 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Br)cc1 100870549 QMTOXDHESCRYPL-SQWSFHKJSA-N 528.384 3.469 5 40 KGBB O=C(O)CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]2C1=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)c2sc(=S)[nH]c2S[C@H]31 101025413 GAPFNOFLSGAECV-BDPQLWMOSA-N 503.583 3.272 5 40 KGBB O=C(CCc1nc2ccccc2c(=O)[nH]1)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O 103019121 CGLRGDIWRFJFEI-PDGQHHTCSA-N 527.946 3.270 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1cccc(OC)c1OCC 408913356 SZDLQXGSLYQVOX-FGGAIWKESA-N 523.567 3.114 5 40 KGBB CC(C)[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1C 409138056 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HXJYPWJPISHXHG-JOCHJYFZSA-N 523.619 3.281 5 40 KGBB COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN1CCN(CCNC(=O)c3ccc(N)cc3)CC1)C2=O 1777699026 HKWSBFJHMXFGKD-UHFFFAOYSA-N 551.647 3.227 5 40 KGBB COc1ccc(OC[C@@H](CN(C)C2=NS(=O)(=O)c3ccccc32)OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 103770225 XLRFVTGHSGLBNF-OAQYLSRUSA-N 525.539 3.289 5 40 KGBB C[N+]1(C)[C@H]2CC(OC(=O)[C@@]3(c4ccccc4)CC[C@@H](C(=O)OC4C[C@@H]5[C@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)c4ccccc43)C[C@@H]1[C@H]1O[C@@H]21 217393947 HEDWARVMLLWCKH-UGQVEOOSSA-N 600.756 3.451 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(Cl)cc1 8399984 YDBKMSICAJUUMT-ZMIGGIFCSA-N 582.082 3.112 5 40 KGBB COC(=O)[C@@H](C(=O)C(=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1nc2cc(C)c(C)cc2[nH]c1=O 16957894 HDRHMMVVMTWOGA-OAHLLOKOSA-N 507.286 3.219 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CCc3ccccc3)c2=N)cc1OC 100753038 AXNKCJIGXBCNPF-UHFFFAOYSA-N 523.593 3.361 5 40 KGBB biogenic CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223250333 DEDKDUQZWOXVKM-NRFANRHFSA-N 548.662 3.400 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 261111976 XXJDZRSBQWIUOF-SJORKVTESA-N 569.478 3.455 5 40 KGBB COc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(C)=O)cc4)cc3C2=O)c([N+](=O)[O-])c1 409180356 RLPGFGONWNIBFB-UHFFFAOYSA-N 518.434 3.369 5 40 KGBB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl 12644449 WBSKRTGEGIAONS-OAHLLOKOSA-N 526.999 3.495 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](Cc3c[nH]c4ccccc34)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O 102896203 WQMCHSNDTJUYGO-WCHJTNLRSA-N 537.532 3.252 5 40 KGBB CS(=O)(=O)CC[C@H](C(=O)OCc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O 409177282 CMRKQTZSWCHVFA-JOCHJYFZSA-N 583.531 3.438 5 40 KGBB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1 35544303 ZMFPNMUHUISZNQ-HNNXBMFYSA-N 511.512 3.236 5 40 KGBB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 225417098 WBNNGPZURGJPPI-SFHVURJKSA-N 528.562 3.093 5 40 KGBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 226517028 ZGKKPIWWHKICTN-AZGVXDOBSA-N 502.479 3.166 5 40 KGBB O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 408622830 WBGOUZLHKVXXDA-NRFANRHFSA-N 538.582 3.338 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1 408733875 BSNQDSPBWVVQHV-MFUBYVTQSA-N 553.593 3.210 5 40 KGBB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 223424992 ZDWDYTAQBWEDHM-RUZDIDTESA-N 554.625 3.352 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O 224724691 HVJXIKUVNAVVRS-KRWDZBQOSA-N 569.478 3.374 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225238936 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500.555 3.312 5 40 KGBB Cc1cc(I)ccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 105306590 BCKQAORUGGFCGR-UHFFFAOYSA-N 526.356 3.471 5 40 KGBB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223126726 FGOFEHRZDCOBGO-FQEVSTJZSA-N 518.636 3.311 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225271648 DANSOPVRPFMPRH-OAQYLSRUSA-N 522.599 3.142 5 40 KGBB COc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)ccc1OC(C)=O 2671814 QAQJSEUHTOVRES-VPVLBGOXSA-N 565.604 3.277 5 40 KGBB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3C)n2C)cc1OC 105614378 PGXAVGIHPJCZMN-JXMROGBWSA-N 526.575 3.109 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223632358 QLPJHABNPIMECX-QHCPKHFHSA-N 518.636 3.393 5 40 KGBB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408653933 FRWDFLMXAILIAI-PZZFMAPHSA-N 527.533 3.419 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408913363 SZTASKDVSJWXQY-VOSMRYOYSA-N 523.567 3.114 5 40 KGBB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(OC(=O)c3ccc([N+](=O)[O-])cc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 100415159 NOJZWXRNPGLSBU-VXKWHMMOSA-N 536.500 3.290 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224576727 ZMTVDIMPOOZVLV-JOCHJYFZSA-N 548.662 3.257 5 40 KGBB O=C(O[C@@H]1CO[C@@]2(CCCCO2)[C@H](OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 245240792 SUYQNDWZTRSYMW-MZKRTTBSSA-N 576.427 3.388 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1cc(OC)cc(OC)c1 101176969 YWGVANXMHGZHJH-JVCXMKTPSA-N 528.521 3.226 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)Cc1ccc(OC)c(OC)c1 103627959 WJVIYSAQTGCCCE-GNVQSUKOSA-N 504.543 3.094 5 40 KGBB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCOCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 409322009 INBSDKPJGFERJO-UHFFFAOYSA-N 568.608 3.218 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223072891 LYXWDQMRCCQOOY-LJQANCHMSA-N 534.635 3.011 5 40 KGBB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261084518 RXMGWWKALQHHLP-SJORKVTESA-N 555.053 3.355 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccccc2OCC)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 101112983 ASBYDKKWPBRFSJ-JVCXMKTPSA-N 518.570 3.392 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408654624 GFWJRWTVRBSXQB-LTSYSURUSA-N 503.511 3.397 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408674060 YHUDCWOFQZNKNZ-XPGWFJOJSA-N 505.483 3.018 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 2159066 ZETRCKLTBJFHCA-WSDUQJHMSA-N 562.373 3.314 5 40 KGBB CN1C(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O 8742600 UVQQSAYSPBEFLS-UHFFFAOYSA-N 504.484 3.308 5 40 KGBB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O 106749257 FFVONWFINZHIHD-GRSHGNNSSA-N 515.500 3.220 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 261003375 SAKOFDPWJMYZAS-ROUUACIJSA-N 522.599 3.140 5 40 KGBB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccccc1 103862463 QNYIXWHCQWUVMT-WNOSOOIWSA-N 572.555 3.458 5 40 KGBB COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)cc1[N+](=O)[O-] 105453004 AJELYXRVTIBTQO-UHFFFAOYSA-N 528.591 3.339 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 105499305 BNSWTYRAJYYDSL-JAORQVBISA-N 541.607 3.143 5 40 KGBB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222945576 GPUCHVHVZOLWHQ-LJQANCHMSA-N 542.589 3.483 5 40 KGBB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)CN(C(=O)c3ccc([N+](=O)[O-])cc3)N3C(=O)CCCC3=O)cc2)cc1 408645397 SHUAKUSUOQGDKJ-UHFFFAOYSA-N 565.560 3.450 5 40 KGBB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2F)CC1 13134504 WWZSQNIRZJUMJM-DEOSSOPVSA-N 524.574 3.198 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1)c1ccc2ccccc2c1 33470017 JBYLEORMMXHUPF-UHFFFAOYSA-N 505.600 3.422 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C[C@H]2CCCO2)/c1=N\C(=O)COc1ccc(Cl)cc1 102872737 GAYHLPXBMXOIPP-IBXVKEFWSA-N 536.972 3.165 5 40 KGBB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c2=O)=N1 103827311 MPHDRXMAKQSYME-GBLIIGSVSA-N 581.603 3.233 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223916761 NWZGUUFISBJFBZ-QGZVFWFLSA-N 569.478 3.375 5 40 KGBB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O 409239046 FSIIFUVGQIPWRI-WOJGMQOQSA-N 519.470 3.331 5 40 KGBB Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C)cc2)[C@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)cc1 12311590 XQPICVQIVCLUCU-SQHAQQRYSA-N 506.559 3.185 5 40 KGBB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(OC)ccc2[N+](=O)[O-])c1 408658242 IHVJUUXBFUEPAC-UHFFFAOYSA-N 501.492 3.461 5 40 KGBB Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1CCCN1[C@@]21c2ccccc2-n2c1nc1ccccc1c2=O 101471328 XAZHWDYKSSFUII-RFFSZZMTSA-N 533.544 3.443 5 40 KGBB O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1Cc1ccccc1 15021606 PMHUSQCCAAKWHS-IRPSRAIASA-N 525.565 3.107 5 40 KGBB COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 408892197 XTTAIQAQJDKOTF-MOSHPQCFSA-N 509.521 3.141 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)o1 409409953 SCVGIRYHPWSHFR-BOPFTXTBSA-N 536.409 3.195 5 40 KGBB COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1OC 101043548 APKOQCUSZOFHDO-UHFFFAOYSA-N 513.554 3.068 5 40 KGBB COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2C)cc1OC 105600232 NENZVYLDCMYQFW-JXMROGBWSA-N 526.575 3.109 5 40 KGBB COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@H]43)C2=O)cc1OC 8974522 HLWLHPKYKMOXKD-BPCUXKTRSA-N 522.558 3.081 5 40 KGBB Cc1nn(-c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc2[N+](=O)[O-])c(=O)c2ccccc12 9720905 QZQIAMKURPQJNC-UHFFFAOYSA-N 505.556 3.113 5 40 KGBB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112232373 JWALRYPALYLAIJ-UHFFFAOYSA-N 539.536 3.414 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223162828 XCHGVMLLRVWAHW-NRFANRHFSA-N 518.636 3.391 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O 225702939 VZUKCAPJHMXHRC-KRWDZBQOSA-N 599.504 3.321 5 40 KGBB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H]([C@H]7C[C@H]76)[C@H]5C4=O)cc3)CC2=O)cc1[N+](=O)[O-] 408670477 SLVMASFPDBQCFK-MAIIPTOSSA-N 527.533 3.419 5 40 KGBB COC(=O)c1c(C(=O)OC)c2ccc3ccc4ccc5c(C(=O)OC)c(C(=O)OC)c(C(=O)OC)n5c4c3n2c1C(=O)OC 12951070 HOOZITWFAPXNFS-UHFFFAOYSA-N 604.524 3.218 5 40 KGBB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccc([N+](=O)[O-])c5)[C@H]34)[C@@H]2C1=O 100864371 DGMZWXRLDGCVLP-YTIFWPGCSA-N 543.623 3.317 5 40 KGBB Cc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c([N+](=O)[O-])cc1C 103102363 OTYZZIGMFYVANX-UHFFFAOYSA-N 546.385 3.335 5 40 KGBB CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccc(C(=O)OCc3ccc([N+](=O)[O-])cc3)cc2C1=O 409178059 DUENUMYCEQWBCK-DEOSSOPVSA-N 625.568 3.003 5 40 KGBB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCNC(=O)c2ccccc2O)[C@@H]1c1ccc([N+](=O)[O-])s1 19923956 ZTTNRMDWWMOEBF-OAQYLSRUSA-N 515.544 3.133 5 40 KGBB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)OCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 100356815 ZGKKPIWWHKICTN-XWOBKLQRSA-N 502.479 3.166 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222638207 CBXJTTHYKUQLRM-NRFANRHFSA-N 522.599 3.140 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225562366 RMZZJPYUUSWRQK-RUZDIDTESA-N 568.652 3.064 5 40 KGBB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc21 408536521 WRFGIJIBXNTDQN-UHFFFAOYSA-N 531.529 3.272 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409139134 ADWYWVMEODSPJY-MRCZTLKWSA-N 558.410 3.483 5 40 KGBB COc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 22278973 AENPPVSBTNIIFP-UHFFFAOYSA-N 501.517 3.455 5 40 KGBB O=C(Nc1ccc(OCC(F)(F)F)c(S(=O)(=O)N2CCCC2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 102934264 IUBUKSRIRDFZBA-UHFFFAOYSA-N 518.426 3.481 5 40 KGBB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408660811 LOJFVUCASOFFRO-JFBZGBKQSA-N 513.506 3.111 5 40 KGBB Cn1nnnc1Sc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1[N+](=O)[O-] 2654305 DGHDQCBQFCFNKK-UHFFFAOYSA-N 509.470 3.377 5 40 KGBB CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccccc4[N+](=O)[O-])ccc3OCC)nc12 9144986 LLAVQJDMDSTZGW-UHFFFAOYSA-N 512.548 3.384 5 40 KGBB O=C(NC(=S)Nc1ccc(I)cc1F)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112233199 RLPWIQUYGNMQRJ-UHFFFAOYSA-N 530.319 3.302 5 40 KGBB COc1ccc(N(CC(=O)NC[C@@H]2COc3ccccc3O2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 225245741 XLIHDMVCGNKSIA-HXUWFJFHSA-N 527.555 3.063 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225712292 PAIHKFWRSBHWTF-OAQYLSRUSA-N 504.609 3.001 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cccc([N+](=O)[O-])c2)c1 409386831 NMQGUOSGLRZWAK-YADHBBJMSA-N 538.465 3.086 5 40 KGBB COc1cc2c(cc1OC)[C@@H](COc1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)CC2 100819028 PGUSFQCCZJXICB-AREMUKBSSA-N 597.646 3.452 5 40 KGBB CC(C)[C@H]1N[C@]2(c3ccccc3-n3c2nc2ccccc2c3=O)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21 101590568 RLEROXCDBSOSTQ-RWJVBYDYSA-N 521.533 3.285 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225238895 MAGRATXKTPPNGP-OAQYLSRUSA-N 525.027 3.348 5 40 KGBB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C)n2C)cc1 409164350 HIUSAPKIPPCPJA-INIZCTEOSA-N 512.592 3.409 5 40 KGBB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6177973 QQINVBLWFVZCLF-BVAGGSTKSA-N 544.616 3.130 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 8399983 YDBKMSICAJUUMT-OWXSRONMSA-N 582.082 3.112 5 40 KGBB O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 230034712 OXVBHYUEBUHCBA-WSZJRCBQSA-N 538.516 3.395 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OC(=O)c3ccc(OC)cc3)C2=O)o1 409406235 AWQUNNCTBBQOSR-PDGQHHTCSA-N 521.438 3.295 5 40 KGBB CCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c([N+](=O)[O-])c1 12555450 BDYZCJHRHKUTCP-UHFFFAOYSA-N 505.549 3.354 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222523945 WBPIPUIDIQDHLR-RUZDIDTESA-N 556.616 3.194 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 408827145 KILXJLOPQXYZCH-BUDOKORBSA-N 605.410 3.325 5 40 KGBB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 97982916 IUJUXBFDNNLHRL-UHFFFAOYSA-N 574.637 3.286 5 40 KGBB O=C(O[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1)c1ccccc1[N+](=O)[O-] 102925754 SMSWPMNLHZTFLV-HSZRJFAPSA-N 525.539 3.153 5 40 KGBB CC1=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC[C@@H]2CCCCO2)=C(C)N1 113288186 SOOCCEZHZUEQKC-WXVAWEFUSA-N 625.656 3.330 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 222406154 ADDCCRZVBHANBL-HXUWFJFHSA-N 524.599 3.262 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408658649 JWEZVDBKOXAWEN-ZMTGESCRSA-N 519.510 3.264 5 40 KGBB O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2C[C@@H]3C[C@H](Cn4c3cccc4=O)[C@@H]12 618251091 PFVUGFNFKNWTJF-CHHKAKOYSA-N 524.581 3.156 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408673919 XZWYSYLYTWIKMH-YSGRDPCXSA-N 507.499 3.242 5 40 KGBB Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)c2ccccc2c1=O 2231035 ZMKBTJOPEFYXNZ-UHFFFAOYSA-N 515.526 3.363 5 40 KGBB CCSC(SCC)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O 4823507 AWGRNQHDEZHLSJ-ACESQOTJSA-N 619.671 3.474 5 40 KGBB CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccc2c(c1)OCO2 101230128 YPLDOHCIWYFIAJ-JVCXMKTPSA-N 526.505 3.245 5 40 KGBB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224761983 MRCOZTVSTOCREQ-JOCHJYFZSA-N 536.626 3.388 5 40 KGBB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225472973 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3.224 5 40 KGBB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 222481156 KGCZYRDXIAJOJG-JOCHJYFZSA-N 504.609 3.001 5 40 KGBB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223214350 GUQHJZGSVCANMI-QGZVFWFLSA-N 525.027 3.348 5 40 KGBB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC 12285398 BYHOKXPCNPLDFP-VWLOTQADSA-N 507.499 3.448 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260922068 GTDOEOSTGFNQSN-CVDCTZTESA-N 518.636 3.391 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 224662757 OPHFUURETFDRAP-IBGZPJMESA-N 546.646 3.236 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 409383215 SOGADXPRSMLLIA-GOTSBHOMSA-N 552.492 3.395 5 40 KGBB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223682827 WAJUEJBVVFLQFA-JOCHJYFZSA-N 548.662 3.402 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225632132 KOKWYRMRJGAJRY-XMMPIXPASA-N 589.070 3.409 5 40 KGBB COc1c(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)cc(Br)cc1[N+](=O)[O-] 408720820 DQFKVYUMUJDBRC-BASWHVEKSA-N 512.139 3.294 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1 8400280 FGYWHDIWRJGITP-VOMPUTFMSA-N 511.581 3.134 5 40 KGBB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)sc(C(=O)N(CC)CC)c1C 13148623 LJYFXVQVUOWSCZ-UHFFFAOYSA-N 521.548 3.428 5 40 KGBB COc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 13612300 LOACQCQSQWQFPY-UHFFFAOYSA-N 504.609 3.099 5 40 KGBB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 13806393 WDNXYEDIYPHMHU-ZRBLBEILSA-N 519.466 3.361 5 40 KGBB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccccc2)c([N+](=O)[O-])cc1OC 13806396 WDNXYEDIYPHMHU-VJBWXMMDSA-N 519.466 3.361 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(=O)c1ccccc1Br 101176771 OHKLOBWVTDRKHD-SLMZUGIISA-N 539.386 3.366 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccc(F)c(F)c1 103001570 AYVBKIYSKPXOJE-WMMMYUQOSA-N 504.449 3.487 5 40 KGBB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)nn12 105306720 BXOJGBFUJOQGSC-UHFFFAOYSA-N 524.588 3.033 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 261069254 PGSWSPGXTMTVBQ-IRXDYDNUSA-N 599.504 3.464 5 40 KGBB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] 409198525 BSNJIGQPMRZFRV-AQTBWJFISA-N 509.496 3.464 5 40 KGBB O=C(c1ccccc1[N+](=O)[O-])N1CCC(c2nc(=O)c3nnn(Cc4c(F)cccc4Cl)c3[nH]2)CC1 1355350 DGKKHSMHHMZKHD-UHFFFAOYSA-N 511.901 3.283 5 40 KGBB O=C(c1cccc([N+](=O)[O-])c1)N1CN(C(=O)c2cccc([N+](=O)[O-])c2)CN(C(=O)c2cccc([N+](=O)[O-])c2)C1 101581309 RLAHLIMRKOUOOL-UHFFFAOYSA-N 534.441 3.024 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1ccccc1C)[C@@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 222694829 ZUQWMZNQCUWAAR-SFHVURJKSA-N 534.635 3.010 5 40 KGBB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 224033305 TZYNJXDVCOZXLV-MRXNPFEDSA-N 525.027 3.346 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 408905668 CBVCUIWFSALZFV-XOYGFPHKSA-N 553.593 3.122 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4cccc(C(=O)O)c4)c([N+](=O)[O-])c3)C2=O)o1 409398988 GTDOHOOJMKCXLN-NVMNQCDNSA-N 551.464 3.353 5 40 KGBB CCOC(=O)C1=C(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)NC(=O)N[C@H]1c1ccc(OC)cc1 12578059 JUAWRKGCFPFEGA-QHCPKHFHSA-N 524.530 3.232 5 40 KGBB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 260997872 RBONPARGPKEQSG-REWPJTCUSA-N 532.663 3.434 5 40 KGBB NC(=O)C[C@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408647321 BQADLYZTEOCGSP-XYZPLQHNSA-N 594.407 3.475 5 40 KGBB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-] 408679088 CCZLPTYMLOYJFZ-HNBCFHINSA-N 505.527 3.027 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)NCc4ccc(S(N)(=O)=O)cc4)cc3c3ccnc2c31 70708448 FJTODIGQFYJPPI-MRXNPFEDSA-N 586.626 3.340 5 40 KGBB biogenic CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCOC)/c1=N\C(=O)COc1ccc(Cl)cc1Cl 103628507 SKXWCNFIAJPRIQ-FAJYDZGRSA-N 545.379 3.285 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 409041412 VSOIYDXVMVUMIH-AXADVEHHSA-N 676.498 3.125 5 40 KGBB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(OC)c([N+](=O)[O-])cc2C)c1 12540670 PBXXHMVNPVXCSX-UHFFFAOYSA-N 513.956 3.391 5 40 KGBB COc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 59953609 VSHMQNMFGJYRAD-UHFFFAOYSA-N 531.543 3.463 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223201058 HHUSNNPSKKYLOH-QFIPXVFZSA-N 518.636 3.391 5 40 KGBB CCOC(=O)C1=C(C)C2(Br)[C@H]3C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12 95100697 HKTOWLWRBVMDOR-JIVPGHBPSA-N 667.425 3.461 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 223204850 BLLWFUFECNGXCO-NRFANRHFSA-N 548.662 3.400 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 223658128 PQSYTTOWAFROQV-QFIPXVFZSA-N 548.662 3.400 5 40 KGBB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225666211 VGZVLXAYWLEEQM-QGZVFWFLSA-N 525.027 3.204 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)CC1=O 408656931 HXSDGNSKNYUALR-DSRGCBRRSA-N 543.532 3.119 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 107779348 UQAGGXNBVUKGNR-UHFFFAOYSA-N 583.671 3.167 5 40 KGBB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112231789 GXYFDETZUKVKLK-UHFFFAOYSA-N 538.615 3.341 5 40 KGBB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223813370 CDHFESOGHKTETR-QFIPXVFZSA-N 522.599 3.224 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c(C)c2)CC1=O 408653842 FLEXEBMHVDMUPE-SWEXIAJFSA-N 557.559 3.428 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408939188 MYUXZIMORLRNPB-QCHPHUCNSA-N 523.567 3.199 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(SC)cc1 100747339 OZYOCIYQLMGCRC-ASSGYOTOSA-N 593.731 3.180 5 40 KGBB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223651165 YXSWRTQMMZDNAU-QFIPXVFZSA-N 534.635 3.092 5 40 KGBB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1 408660814 LOJFVUCASOFFRO-OSOLHDCESA-N 513.506 3.111 5 40 KGBB O=[N+]([O-])c1ccc(-n2nc3c4nn(-c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])nc4c4nn(-c5ccc([N+](=O)[O-])cc5[N+](=O)[O-])nc4c3n2)c([N+](=O)[O-])c1 33353780 JBXGXBDYHKJOTI-UHFFFAOYSA-N 699.429 3.338 5 40 KGBB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224835118 WVJAUHZYZDVIST-KRWDZBQOSA-N 525.027 3.266 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408765976 CFIVPKCIFBQUIO-YVLHRROSSA-N 618.462 3.495 5 40 KGBB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1 4508738 JQSVJWDWKIOUGI-MAGMUUGSSA-N 509.540 3.237 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O 261113508 YFPWDOSMMGIMJV-MRXNPFEDSA-N 555.053 3.355 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 118913521 UMCMPZBLKLEWAF-BAHYVLIUSA-O 615.898 3.225 5 40 KGBB in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1 409048878 PIOLADUKZZRGHC-JGTYQCAFSA-N 553.593 3.208 5 40 KGBB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc5c(c4)OCO5)c([N+](=O)[O-])c3)C2=O)o1 409398586 DVTSSFYKYLTQRC-IDUWFGFVSA-N 551.464 3.384 5 40 KGBB CCOCCCn1/c(=N\C(=O)c2ccccc2F)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21 101155001 BESQKQPYPXKAHU-KRUMMXJUSA-N 506.534 3.441 5 40 KGBB O=C1[C@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@H]1CCCN1[C@]21c2ccccc2-n2c1nc1ccccc1c2=O 101491299 JKKVNHRVSMWZCJ-CDLOMYRSSA-N 519.517 3.135 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)CC1=O 408665217 OTCBYWGTBMJMQC-DSRGCBRRSA-N 543.532 3.119 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770222 UWBMFXUJAKSYKB-JZRHZWBPSA-N 604.435 3.192 5 40 KGBB CC(=O)Nc1ccc(N2C(=O)[C@H]3[C@H](Cc4c[nH]c5ccccc45)N[C@@]4(C(=O)Nc5ccc([N+](=O)[O-])cc54)[C@@H]3C2=O)cc1 101502999 ILDAYPHPBURGQG-VWDBNSKXSA-N 564.558 3.202 5 40 KGBB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C1=O 408535811 WUEDZNOIWZAHII-WSVATBPTSA-N 515.935 3.422 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(F)cc1 408772098 CRXYIEMVRXXHRQ-VZZQTLFRSA-N 562.373 3.314 5 40 KGBB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc([N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408829476 PJIZRNQTTHEITO-RCBBPTIPSA-N 527.864 3.495 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N(C)C)c(=O)n2[C@H]1c1ccccc1Cl 408995869 BSFYETDYYWPYMG-WLJFKGHSSA-N 527.002 3.426 5 40 KGBB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2=O)cc1 12568578 MDBMKYHFFNMORW-UHFFFAOYSA-N 520.498 3.055 5 40 KGBB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(OC)c([N+](=O)[O-])c1 13148335 IZKJSVITLKEAGQ-UHFFFAOYSA-N 503.508 3.033 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(O[C@H](C)C(=O)NCCCN4CCOCC4)cc3c3ccnc2c31 38140760 XVGYVEZLIFWYBY-GOSISDBHSA-N 544.608 3.215 5 40 KGBB biogenic O=C(CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1c(I)cc([N+](=O)[O-])cc1I 150405628 QFMUAHPDMVJEJP-RYUDHWBXSA-N 620.185 3.024 5 40 KGBB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1 225218955 BKSKUEMWYVBCNI-HXUWFJFHSA-N 524.599 3.262 5 40 KGBB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 225379811 YWHNBAHLILDSEQ-JOCHJYFZSA-N 534.635 3.011 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408660954 MCGSRZYRVDUYGJ-KQXJYPEGSA-N 519.510 3.097 5 40 KGBB COC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)c1 409166722 GGEMRJNMYPTTBC-LJQANCHMSA-N 512.548 3.357 5 40 KGBB O=C(COc1ccccc1[N+](=O)[O-])OCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3[C@@]13c1ccccc1[C@@H]23 245237663 PNYLSUBREFHZOE-QTAFHDJXSA-N 510.502 3.312 5 40 KGBB COc1cc(C(=O)O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O 409383264 SVVFPUWJEKWOBV-RRPNLBNLSA-N 668.564 3.245 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)c(=O)n2[C@@H]1c1ccccc1OC 8400084 INVCIVFDODDMKV-OWXSRONMSA-N 548.621 3.315 5 40 KGBB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 60016170 LUDWHFKNFFVQBZ-UHFFFAOYSA-N 562.626 3.124 5 40 KGBB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1 100405040 JIIFTSHWBXZBSL-UHFFFAOYSA-N 573.606 3.433 5 40 KGBB CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC(C)C)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1 101145765 HPPGTSQMHJHUPV-OLFWJLLRSA-N 533.541 3.290 5 40 KGBB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4-n4c3nc3ccccc3c4=O)[C@H]2C(=O)N1c1cccc([N+](=O)[O-])c1 108522843 JKKVNHRVSMWZCJ-CMSZEEODSA-N 519.517 3.135 5 40 KGBB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1[N+](=O)[O-] 408673704 XQQHFEAOJOBJGJ-VRAFFPSXSA-N 503.511 3.397 5 40 KGBB CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n21 409019255 WEZJJTFEHUVYBP-KZVLXBEFSA-N 537.594 3.122 5 40 KGBB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 222485139 RAEFEUPCCOCNJL-NRFANRHFSA-N 534.635 3.010 5 40 KGBB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 222573785 IFMVNUVZXLOPDU-RUZDIDTESA-N 556.616 3.194 5 40 KGBB COC(=O)c1cccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)c1 409166719 GGEMRJNMYPTTBC-IBGZPJMESA-N 512.548 3.357 5 40 KGBB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCN2CCOCC2)cc1 16711571 KRXXLBWQEOUKAX-NKFKGCMQSA-N 504.543 3.383 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 105497882 GJKIPVMFYLQYPD-LYFUXTGPSA-N 604.435 3.192 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(CCc1ccccc1)[C@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O 260828975 ZVZSNJTXAMWJJN-HXUWFJFHSA-N 560.673 3.278 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260974923 JSIMSEFSWCPANW-QGZVFWFLSA-N 567.064 3.499 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(I)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 409140570 JHYGEFKIFTWWKC-XLCPLWEUSA-N 579.372 3.213 5 40 KGBB COc1cccc(C(=O)O[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H](OC(=O)c2cccc(OC)c2)C(=O)O)c1 409383217 SOGADXPRSMLLIA-XZOQPEGZSA-N 552.492 3.395 5 40 KGBB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)c(C(=O)O)c1OC 102725730 KYEKUJPSDLTDEW-QZNHQXDQSA-N 519.466 3.361 5 40 KGBB Cc1nn2c(SCC(=O)Nc3nnc(SCC(=O)Nc4ccccc4F)s3)nc3ccccc3c2nc1=O 102769023 DFHGYXFYTJOQFX-UHFFFAOYSA-N 568.641 3.398 5 40 KGBB COc1ccc(C(=O)NC(=S)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)cc1Br 109412716 BRTOBEFTLUEHOV-UHFFFAOYSA-N 564.462 3.039 5 40 KGBB COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1 112253761 FDICKIGZPHPSSU-UHFFFAOYSA-N 604.663 3.231 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)CC1=O 408657455 UGKWUOYSLFDJIU-LJQANCHMSA-N 568.560 3.459 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1 409049707 ZQIVJOIBAGAHFL-YNMQQHPQSA-N 622.700 3.339 5 40 KGBB C[N+]1(C)[C@H]2CC(OC(=O)[C@]3(c4ccccc4)CC[C@H](C(=O)O[C@H]4C[C@H]5[C@H]6O[C@@H]6[C@@H](C4)[N+]5(C)C)c4ccccc43)C[C@H]1[C@H]1O[C@H]21 103885518 HEDWARVMLLWCKH-YBQWWZOHSA-N 600.756 3.451 5 40 KGBB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(OC)ccc3[N+](=O)[O-])CC2=O)cc1 408653292 FALYDVLBMFLFET-KRWDZBQOSA-N 513.503 3.095 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)c(=O)n2[C@H]1c1ccccc1Cl 2121481 AOXHFUTXVRRYSI-YOGOOIESSA-N 527.942 3.089 5 40 KGBB O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 215908400 RIOJIPAMNRWRKG-UHFFFAOYSA-N 568.593 3.020 5 40 KGBB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225162255 DCUPRSXVVFJJQY-SFHVURJKSA-N 534.610 3.366 5 40 KGBB COc1cc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5c(Cl)cc(C)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] 248337548 QFRXLTANGLMRNN-BQVUBFBJSA-N 510.934 3.305 5 40 KGBB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 260964196 LPBHAQISAZLXRV-IRXDYDNUSA-N 555.053 3.355 5 40 KGBB COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H]5C=C(C)[C@@H](C5)[C@H]4C3=O)c2)c1 408681069 DZEXCIWNNMZMCO-SXGOCTTJSA-N 505.483 3.101 5 40 KGBB CCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(Cl)c([N+](=O)[O-])c3)c(=O)n21 408970737 CTXYVZLCYQKHEB-XOYGFPHKSA-N 588.038 3.394 5 40 KGBB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4[N+](=O)[O-])OCO5)c(=O)n32)cc1 409036482 LITXEUDJDKARQR-PMPAQKPWSA-N 551.577 3.222 5 40 KGBB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 224692436 YJMSKAGIAILMFA-QFIPXVFZSA-N 518.636 3.450 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)N[C@](Cc3ccccc3)(C(=O)O)[C@@H]2C1=O 3322312 ADLHUOOROATLBW-FAWUNYRSSA-N 546.492 3.028 5 40 KGBB O=C(NC(=S)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 112237831 BIKUSKLVDPUTLZ-UHFFFAOYSA-N 568.534 3.195 5 40 KGBB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223154410 QVOIWMLABAIREK-SANMLTNESA-N 552.653 3.445 5 40 KGBB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225630093 MVIRFFKYCDNYRG-DEOSSOPVSA-N 559.044 3.400 5 40 KGBB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 223475209 OYKHNQRLFCGXDV-RUZDIDTESA-N 556.616 3.276 5 40 KGBB COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223566975 OCJNSLYUALSXOD-UHFFFAOYSA-N 501.561 3.498 5 40 KGBB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nn12 105352527 AUIKNLGZQKGEDR-UHFFFAOYSA-N 538.615 3.287 5 40 KGBB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 260946025 JHLBPQQVRYRVQT-XXBNENTESA-N 518.636 3.391 5 40 KGBB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c1 409256724 PFCZXAKZKQYPGU-UHFFFAOYSA-N 527.511 3.002 5 40 KGBB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2c1 6135242 YAHYLIWQQZWKPM-BVAGGSTKSA-N 544.616 3.076 5 40 KGBB C[C@H](CCC(=O)NCCC[N+](C)(C)CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118913347 KHBSHAUNKHZCQA-BCTGSCMUSA-O 551.833 3.329 5 40 KGBB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br 408770288 VRGYJRCHPLFCIB-JRCVWDDOSA-N 649.432 3.100 5 40 KGBB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O 225149823 PXFPJZDTGDAAIV-DLBZAZTESA-N 525.027 3.346 5 40 KGBB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O 225150422 GRJOBYMMTXVSOC-NRFANRHFSA-N 534.635 3.011 5 40 KGBB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 408592655 NGUHVGZCDBERRF-LZYBPNLTSA-N 520.292 3.312 5 40 KGBB Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(NC(=O)COC(=O)c3cc(-c4ccc(C=O)o4)ccc3Cl)cc21 408600490 ZWICTKXKWVHPKZ-UHFFFAOYSA-N 512.862 3.307 5 40 KGBB COc1cc([N+](=O)[O-])ccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408664145 NTHPLBOJTUMQOX-OAHLLOKOSA-N 501.451 3.363 5 40 KGBB COC(=O)c1ccc(NC(=O)CSc2n[nH]c([C@@H](NC(=O)c3cccc([N+](=O)[O-])c3)C(C)C)n2)cc1 409163361 QILAWRPCNYGGGW-IBGZPJMESA-N 512.548 3.357 5 40 KGBB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1 20153323 QQYLLHLWZJSQPC-UHFFFAOYSA-N 512.544 3.319 5 40 KGBB CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c2=O)=N1 103827391 UADJGAVZKIICRA-MFUBYVTQSA-N 583.619 3.218 5 40 KGBB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 32721162 OBDQWWVTPVMNND-OAQYLSRUSA-N 516.601 3.260 5 40 KGBB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O 224799973 IOVPORLNGPHIJF-QGZVFWFLSA-N 525.027 3.266 5 40 KGBB COc1ccc(NC(=O)C(=O)Cc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2CC(=O)C(=O)Nc2ccc(OC)cc2OC)c(OC)c1 5812087 SIALLFSEWSVREZ-UHFFFAOYSA-N 610.532 3.038 5 40 KGBB COc1ccc2c(c1OC)c(=O)n1c3ccc(OCC(=O)NCCCN4CCCC4=O)cc3c3ccnc2c31 70707900 DYFNIUCEETUDPH-UHFFFAOYSA-N 528.565 3.117 5 40 KGBB biogenic CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N\C(=O)c1ccc(OC)cc1OC 101176944 FHQKBBWORTYUBR-JVCXMKTPSA-N 528.521 3.226 5 40 KGBB