smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cccc(CNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 2482594 NSTDHFSSWDTAEQ-UHFFFAOYSA-N 511.893 5.657 5 1 KKBF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4209354 GQBOKHPHDAXHPC-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF COc1ccc2c(c1)c1c3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C 28764766 SMJXWOBBYOBJST-UHFFFAOYSA-N 747.000 7.999 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 105176199 URWBFJUTZPTOIT-UHFFFAOYSA-N 541.608 5.652 5 1 KKBF CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccc4[nH]ccc4c3)c2)CC1 150339993 OEPSXIVYHBPSCA-UHFFFAOYSA-N 922.505 8.409 5 1 KKBF in-vitro CN(Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)C(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150521841 NRQMUSIKFWJSPX-NMTBGTILSA-N 879.359 5.677 5 1 KKBF Cc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)c([N+](=O)[O-])c2)c1 165247074 TXJZKVMXSRESBL-UHFFFAOYSA-N 841.475 8.760 5 1 KKBF CC1=NC(CCCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716168 BERGTWZFNNPONR-SZAHLOSFSA-N 650.824 5.226 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C/C2=C[C@H](C)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 263621303 YRMDXLDAZBQLBK-ZVPVTGKPSA-N 568.886 10.403 5 1 KKBF in-vitro COc1ccc2nc3c(CN)cc4ccn(CCN5CCC(C6CCN(CCn7ccc8cc(CN)c9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377819959 JUWLRLLRDIKKFA-UHFFFAOYSA-N 775.014 8.058 5 1 KKBF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c(C)c1 586932810 USALPCWTSIGALH-SFHVURJKSA-N 652.572 5.008 5 1 KKBF Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587067150 VRINJDYIGSSFQZ-UHFFFAOYSA-N 561.981 7.264 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587109761 NJUKZGJYFQXRER-UHFFFAOYSA-N 510.881 5.535 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)cc(F)c4[nH]3)c-2cc1F 587172721 LVFKEXYCJHHTBI-UHFFFAOYSA-N 733.150 8.789 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587224383 SBLSCEVAJJQAPJ-MGBGTMOVSA-N 545.642 8.497 5 1 KKBF O=C(N[C@]1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236804 NWOCOGNUZICSKW-JGCGQSQUSA-N 575.581 6.498 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4ccccc4-c4cc(O)c5c6c(O)cc7c8ccccc8c(=O)c8ccc(c9ccc1c4c95)c6c87)[C@@H](C2)C3=O 587448221 AYLJSJFALPKMMW-JCFUSDQVSA-N 648.670 8.933 5 1 KKBF COCCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619531 JLVQGANWZJJJNU-UHFFFAOYSA-N 563.554 6.150 5 1 KKBF COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)cc1 587658275 NTKJTGRZFXGWDB-UHFFFAOYSA-N 564.526 5.049 5 1 KKBF Cc1c(F)cccc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223772 MEYUEESHWOCVLT-VCTRWQRLSA-N 627.581 6.180 5 1 KKBF CCOC(=O)c1ccc(NC(=O)COc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OC)cc1 963227474 CIFQBBYTLKMKDN-BAOFOTJISA-N 832.775 6.761 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c[nH]nc2-c2cccnc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227500 CLOCAVDEGVGHES-LITSAYRRSA-N 648.588 5.344 5 1 KKBF CCOC(=O)CCCC[C@]1(c2cc3ccccc3c3ccccc23)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963489002 HFUPIVMQKLTDSL-IUDBTDONSA-N 511.618 5.973 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CNC(=O)OC(C)(C)C)c3ccccc3[N+](=O)[O-])nc(Cl)nc21 963918011 XHGMBGRUUQKZCL-LJAQVGFWSA-N 594.072 5.505 5 1 KKBF CO[C@H](COCCCCCCCCCC[C@@H](O)c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 13602618 QJQUHKJNZZIVDW-CLJLJLNGSA-O 518.652 5.102 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165292 YMGXOQLWSYJFSD-FALRGZJFSA-O 576.776 7.104 5 1 KKBF endogenous,in-man O=c1ccc2cnc3ccc(-c4ccsc4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64527406 FBGQBMUWNINZPT-UHFFFAOYSA-N 506.553 5.696 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)cc1 66259798 FKYZZNRYHGVKQR-COPCDDAFSA-N 511.422 6.805 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85673628 JRHJXXLCNATYLS-KUOWJYGTSA-N 584.885 9.615 5 1 KKBF in-man O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95543868 NUYRCKIGHHHFQF-GOCXGLALSA-N 823.866 6.465 5 1 KKBF C[C@]12CC[C@H]([N+](C)(C)Cc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O 95558225 LHYZODCWDVXIPG-DGBRTFJJSA-N 510.807 5.491 5 1 KKBF O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3ccc(NC(=O)c4cc5c(ccc6ccccc65)oc4=O)cc3)CS[C@H]12 95594799 JPARAOKFMNMODE-AKGWNBJDSA-N 683.789 5.333 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccs3)c2cc1OC 105112846 AWVXTTJEZPUFIY-UHFFFAOYSA-N 578.695 5.146 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 150346746 HAUSPSIZKPPOQS-MDGDNWGYSA-N 858.986 10.467 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(N2CCOCC2)c1 165220740 NGQZDFUCIFWVHB-UHFFFAOYSA-N 910.494 7.119 5 1 KKBF CC1=NC(CCCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716165 BERGTWZFNNPONR-NOCHOARKSA-N 650.824 5.226 5 1 KKBF COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](/C=C/CC(=O)c4ccccc4)O3)c(Cl)c2c1 169721642 HHDGMIXBWHJKBD-CGFGNYJJSA-N 630.126 7.199 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)n(Cc5ccncc5)c(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 299863671 LJAUJTXUOBYTNO-CUNXSJBXSA-N 668.798 7.312 5 1 KKBF CCOC(=O)Cc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172919 QHDYESCMYTWVDC-UHFFFAOYSA-N 766.805 8.102 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238069 FBUCOFVKASOLEG-UHFFFAOYSA-N 551.515 6.416 5 1 KKBF CCCCOc1cc2nc([C@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c2cc1Br 587263965 PQDHLXZHTKTGIZ-ZDUSSCGKSA-N 506.353 5.764 5 1 KKBF O=[N+]([O-])c1cccc(-c2cncc(-c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)c2)c1 587270210 SIYHXFHMLLDDAV-UHFFFAOYSA-N 505.943 5.654 5 1 KKBF O=C(c1coc2cc([N+](=O)[O-])ccc12)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 587280511 YRIILOJLLZCDNR-UHFFFAOYSA-N 502.408 6.454 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340344 HHLBKAOJRPNOHJ-UDQILEQKSA-N 581.552 6.149 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H](CCC(=O)OC)[C@@H]3C 587343486 CJULZBCWWXEUOM-AYUYONBFSA-N 776.909 10.411 5 1 KKBF C[C@@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557082 LLKYKLUDWDCGQB-IRPSRAIASA-N 515.493 5.982 5 1 KKBF CNc1ccc([C@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749477 YMFIUOYJJPMHOG-YEBMWUKDSA-N 514.351 5.062 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)ccc1O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 587943540 HHERVUBZFQBTGB-LZWHLIFOSA-N 699.746 11.090 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 618011840 MNKGGUKXFHYTJT-LLPSGROKSA-N 611.739 7.319 5 1 KKBF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3cc4ccccc4c4ccccc34)(C(F)(F)F)N12 962665114 KTQCIWCYEWBXKW-FQLXRVMXSA-N 500.520 6.446 5 1 KKBF C[C@]1(c2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966796 ADNRWYNNQAFRPN-WAIKUNEKSA-N 543.737 6.488 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 962983831 DYAMIKAMGJSPHB-DWDIVVRWSA-N 649.502 7.673 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2nc[nH]n2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963082029 ACDJKESPNFDPEN-UZNNEEJFSA-N 639.737 7.257 5 1 KKBF Cc1onc(-c2ccccc2)c1[C@@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227575 CQDHTOGEOWLVQF-QSPGDECHSA-N 861.824 7.377 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OCc1c(Cl)cccc1Cl)Nc1ccccc1[N+](=O)[O-] 1772621206 XNXJCEBJHBMSLP-UHFFFAOYSA-N 589.067 7.187 5 1 KKBF COc1cc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c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c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023038 MYTLQLQUQLYWRO-QPPIDDCLSA-N 746.950 6.494 5 3 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 4208719 YJDPJXZWEXQCHE-AHKZPQOWSA-N 553.999 5.115 5 1 KKBF COc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4209343 GQBOKHPHDAXHPC-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2cn(-c3ccccc3[N+](=O)[O-])nn2)CC[C@H]1C 96922129 YVWXHWLVFNTWOK-JBVVLUOHSA-N 656.868 8.445 5 1 KKBF CCCCCc1nc(-c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 105191097 FENGODMNHRNORN-UHFFFAOYSA-N 545.640 6.444 5 1 KKBF CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cn3C)cn2C)cn1C 150564260 ALNLKEDKAVNVKJ-UHFFFAOYSA-N 929.029 5.485 5 1 KKBF CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O 150576008 CMAAJKFJPMUHEN-DNWFZGDISA-N 671.885 7.722 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165378237 IPWSMIFFPOZSBK-UHFFFAOYSA-N 862.425 7.900 5 1 KKBF CC1=C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](OC(=O)CCC(=O)O)CC1(C)C 169354255 LTPLHBXCAPCQEY-DWMVIPMXSA-N 769.032 11.235 5 1 KKBF CCCCCCO[C@H](C)c1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 169372774 NKJNKAMMBIXDCY-YGEZEKIZSA-N 684.878 7.405 5 1 KKBF CC1=CC[C@@H]2[C@@H]([C@@H](C)CC/C=C(\C)COC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@@]2(C)CC2=C(C)CC[C@@H]12 238768801 HQRWJLJJNJHPJB-IDTAQNNTSA-N 550.696 8.522 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@H]([C@H]2C[C@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccccc5)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@H]24)[C@@H]13 253632895 IXWVDIIFVCHSRO-MBCJUGILSA-N 767.030 7.697 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@]2(C)O)C(C)(C)C[C@@H](O)C1 257405904 DJOWTWWHMWQATC-UHWWVPKPSA-N 602.900 8.713 5 1 KKBF endogenous,in-man CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)OC[C@@H](O)C[N+](C)(C)CC[N+](C)(C)C[C@H](O)COC(=O)[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)=CC6=CC[C@@H]45)CCC[C@]3(C)[C@H]2CC1 299827337 GFFXZKSSQOMWIE-ZEZKNHOMSA-N 835.268 9.218 5 1 KKBF CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587035000 RNUSNNWEPKZCMZ-XMMPIXPASA-N 603.656 7.331 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2c3cccnc3c3ncccc3c2[nH]1)OCc1ccccc1 587219059 BLONGIQBZLSKSV-ZWXJPIIXSA-N 677.765 5.541 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328281 JBFQCUATGDIDNW-BDYUSTAISA-N 504.901 5.978 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3nc4ccccc4[nH]3)c2c1 587617130 ASJHWHZBNYXVPT-UHFFFAOYSA-N 574.018 6.749 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)cc3)c(=O)c3ccccc23)c(O)c1 587663567 LJXNGKGMDLCEAL-UHFFFAOYSA-N 594.672 6.017 5 1 KKBF Cc1cc(OCc2ccc([C@H]3c4ccccc4C[C@@H](C(=O)O)N3C(c3ccccc3)(c3ccccc3)c3ccccc3)o2)ccc1[N+](=O)[O-] 963107080 WNRYIIUTWWTQTJ-SLPFEWDZSA-N 650.731 8.468 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ncc(C(F)(F)F)cc2N2CCOCC2)N1 963177271 IJTSRDZNGAUCHX-DFBJGRDBSA-N 630.929 5.408 5 1 KKBF COC(=O)c1cc(Br)cc2c1-c1ccc([N+](=O)[O-])cc1[C@@]21N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188326 MEZSKSHGTCMBRH-MHECFPHRSA-N 611.754 5.687 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(F)c2)(c2cnc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218313 RESNNWIPNSJOHW-OMGNGIFRSA-N 726.673 7.448 5 1 KKBF CCCCCCOc1ccc([C@@]2(CCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229353 VJYXJTZSWPIWFY-BIMBCEMMSA-N 795.842 8.707 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3c(F)cccc3Cl)c2c1 1857644273 LXVRFVWCZHVLIR-MHZLTWQESA-N 544.479 6.731 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)CC1(C)C 2356554039 PNUMJYSPLIEPOC-YJZWIAKJSA-N 715.028 9.399 5 1 KKBF Cc1c(C(=O)N2C[C@@]3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 72150264 CXJSWAJWSJFGBK-BNHMMOKISA-N 676.686 5.235 5 3 KKBF C[C@@H](CS[C@@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O 36268469 MGJRCOWRBIRDII-VKGTZQKMSA-N 551.064 7.503 5 1 KKBF COc1ccccc1CNCCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 49722817 QFNPIWQMNDVHJK-UHFFFAOYSA-N 732.922 6.563 5 1 KKBF O=C1c2ccccc2[C@](OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66111918 APLYKYGEQQYCBX-UETOGOEVSA-N 521.013 5.921 5 1 KKBF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 71316036 WSTDCOSCNXFALQ-GDLZYMKVSA-N 555.034 5.981 5 1 KKBF Cn1c2c(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)c(O)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041811 NQAQWRPJTRYUKE-CONSDPRKSA-N 583.593 5.046 5 1 KKBF CCCCCC[C@]1(CCCCCCCCCCCO[P@]([O])(=O)OCC[N+](C)(C)C)OCC(C)(C)N1O 102229887 NDHPWZHYIQASIG-HHHXNRCGSA-N 536.735 7.332 5 1 KKBF CC1=C[C@](C)(O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 103534267 CANBHAKPOREUGC-IHXSEVJTSA-N 598.912 10.005 5 1 KKBF biogenic,in-vitro CCCCOCCCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104963896 YJNRYYCCGJVPAN-RUZDIDTESA-N 625.748 5.236 5 1 KKBF COc1cc(CO[C@@H]2CC[C@@]3(C)[C@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)c([N+](=O)[O-])cc1OC 139131666 QFZFNKJOXGSXTB-SCCZLWAQSA-N 603.753 5.599 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165279319 QBJWZAPZKXXERY-UHFFFAOYSA-N 954.566 9.621 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([N+]5(C)CCCCC5)[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)C[C@H]1[N+]1(C)CCCCC1 299814027 GVEAYVLWDAFXET-TUQYGLJMSA-N 572.875 6.111 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587002029 IYCDCHLIXLNJLS-CLTKARDFSA-N 516.355 6.413 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587083418 SRVASVOPWRBCKU-SREVYHEPSA-N 507.175 6.264 5 1 KKBF CSc1sc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182733 LWXJFQAZYFURKQ-UHFFFAOYSA-N 557.844 5.362 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cncc(-c6cccc([N+](=O)[O-])c6)c5)[nH]c4c3)cc2)CC1 587268855 CAAQFUYMHZJEDE-UHFFFAOYSA-N 561.646 5.242 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5cccc(Oc6ccc([N+](=O)[O-])cc6)c5)[nH]c4c3)cc2)CC1 587271572 GPAHUWFWJDJMKW-UHFFFAOYSA-N 576.657 5.973 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375636 NIIJYLZDUJJEQF-VIZCGCQYSA-N 594.064 7.151 5 1 KKBF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587531325 YRRPXFXZFUZDHF-DXQCBLCSSA-N 628.727 10.610 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c([N+](=O)[O-])c1 587658810 UYCOEVIXEIOWIB-UHFFFAOYSA-N 564.526 5.049 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587827932 MAWAHOWRHHYPFW-OFJJUDJNSA-N 516.410 7.128 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 587859158 FYXSFCJRFKVSBV-UHFFFAOYSA-N 561.403 5.653 5 1 KKBF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCC2OCC(C)(C)CO2)(c2c3ccccc3cc3ccccc23)N1 962958741 UYACGDXBNZHWBS-AYAMJOBCSA-N 546.755 8.602 5 1 KKBF C[C@]1(c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092561 VOJGSLJPFNWQEM-HPJJWIKHSA-N 681.188 9.607 5 1 KKBF O=C1CC2(CCOCC2)C[C@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963230927 JHTSNJPNYIYUES-NDOVKIIASA-N 657.632 5.214 5 1 KKBF Cc1cc(C)cc(-c2c(OCC[C@H]3CCc4ccccc4N3)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1 29474912 ODWOJZHGPJBERQ-HXUWFJFHSA-N 503.986 6.569 5 1 KKBF O=C(NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 45210656 YXQNCXWMTXSGIA-UHFFFAOYSA-N 526.637 6.504 5 1 KKBF CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@H](NCc4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1 52955962 VYLMMZXFYJCPRD-MCUMUYCUSA-N 592.821 7.361 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85561586 GILJCAGAMFVHNE-QEOOLSSISA-O 855.171 12.905 5 1 KKBF endogenous,in-man CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 105176251 UQUZNMVTHDYOEG-RTWAWAEBSA-N 547.656 5.399 5 1 KKBF Cc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(C)cc5S(=O)(=O)O)c5ccc2s5)C=C4)C=C3)c(S(=O)(=O)O)c1 150551679 FNEJOIZBINHBOH-UHFFFAOYSA-N 997.166 10.394 5 1 KKBF CC(C)=CC[C@@H]1CC=C(COC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]2C(C)=CC[C@@H](C/C=C(\C)CO)C2(C)C)C1(C)C 255200476 BNSGWPNULKBXGC-QYANBFBHSA-N 867.265 11.251 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@H]([C@@H]7C[C@H]36)[C@@H]14)C2 299811757 OTLPHMQIJSTWNB-SCHFVSRBSA-N 961.176 6.669 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587056261 OKUBNAJCXJSNDH-LJQANCHMSA-N 518.313 5.251 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2cc1[N+](=O)[O-] 587120986 MHTZOIVHYYHDPH-UHFFFAOYSA-N 548.235 5.537 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3cc(F)cc4c3OCOC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587171747 RYJDMOWHNUEBGK-UHFFFAOYSA-N 538.487 5.441 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c1)O2 587415909 YZKOGFLVCXXHBT-LJQANCHMSA-N 508.537 5.861 5 1 KKBF COc1cc(C)ccc1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587563438 DVQRNSACKLTWRL-UHFFFAOYSA-N 522.513 5.741 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587668949 GOVXSBXSYAYJEO-UHFFFAOYSA-N 616.652 5.568 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587841720 CFRLPKXSSDEJOZ-DXPJPUQTSA-N 551.441 6.264 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936301 IAKDUNAQEZSUQL-AQAYQZGQSA-N 886.831 6.143 5 1 KKBF O=c1c(-c2ccccc2C(F)(F)F)coc2cc3occ(-c4ccccc4C(F)(F)F)c(=O)c3c(O)c12 653912216 RRAGHGVXJQRIIN-UHFFFAOYSA-N 518.365 6.977 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](c1ccc(Br)cc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630726 PXQOKAHPIDVKKU-ABYGYWHVSA-N 595.446 6.098 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1ccc(-n3cc([N+](=O)[O-])nn3)cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682320 WQMXSXPDGAVHHL-MHZLTWQESA-N 567.524 5.174 5 1 KKBF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](C)(COc1ccc3c(oc(=O)c4ccccc43)c1C)N2C(=O)OC(C)(C)C 962713213 UOMYVYWSBRGYFX-SZAHLOSFSA-N 587.644 6.339 5 1 KKBF C[C@]1(CCc2cccc(F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215033 APONZGWCXIKEKE-GVYVVWIYSA-N 641.608 6.456 5 1 KKBF CC(=O)N(c1ccc(C(F)(F)F)cc1)c1nc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cs1 963218287 RBJVDAVLIPINFK-SMCANUKXSA-N 789.701 7.718 5 1 KKBF Cc1nc2ccccn2c1-c1ccnc(SC[C@]2(C(C)(C)C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963223793 MHNALZFAFKABLI-NBZAFUSHSA-N 815.865 7.916 5 1 KKBF C[C@]1(c2sc3c(c2OC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963670251 YVJQPBKHDKIYJD-WGYKFIGSSA-N 853.935 6.995 5 1 KKBF Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NC5CCCCC5)ccc4[nH]3)cc2)c1[N+](=O)[O-] 1772588005 JWKFMWDGISNHSK-UHFFFAOYSA-N 536.592 6.487 5 1 KKBF COc1ccc([C@@H]2C3=C(COC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1OC 1772627955 ULUNBFASYOMSHM-MHZLTWQESA-N 543.572 5.413 5 1 KKBF COC(=O)c1c(Cc2ccccc2[N+](=O)[O-])c(C)nn1-c1nc(-c2ccc(Cl)c(Cl)c2)cs1 1857642876 VFUIDNWCLDZDTR-UHFFFAOYSA-N 503.367 5.897 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C 2356707127 ZMWZXRUZZKSPPM-BZRAZYCLSA-N 747.026 7.507 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC(C)C 2356718555 YVAXHWBPVRRIEV-ZYDGEZJSSA-N 831.144 11.400 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356852271 QOSQDJPMXJEBDY-FFPQSLRISA-N 771.059 12.084 5 1 KKBF Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 95570489 QUHSUTUFQIBWSO-HSZRJFAPSA-N 574.435 5.652 5 3 KKBF Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)cc2C(=O)c2ccccc2)cc1 26639053 ZOCCIJUODQWMPU-LVZFUZTISA-N 585.616 7.227 5 1 KKBF Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccccc1Br 28646063 CXTJBTRWSYLSSD-UHFFFAOYSA-N 521.212 6.434 5 1 KKBF CCCO[C@@H](C)C1=C(C)c2cc3nc(c4c(=O)n(CCC)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 29323639 YZVHRACDIMNFOF-CVJWPJSTSA-N 679.862 7.603 5 1 KKBF COc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1 49917893 FYYVBVVTEZKYLM-UHFFFAOYSA-N 542.535 6.685 5 1 KKBF O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)c([N+](=O)[O-])c1 84710793 IKSPEUQZRJJPPT-UHFFFAOYSA-N 608.960 7.518 5 1 KKBF COCCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 104322495 DIBYPVZGJLUSSB-UHFFFAOYSA-N 551.983 5.924 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NC[C@H](C)O)c2cc1OC 105109674 BNZMPJPQARZMIB-QHCPKHFHSA-N 634.778 5.595 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198143 KDTPFVQJIGACMU-VWKIKIOWSA-N 571.703 7.342 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627109 LQMPDHJQKQSTGD-AOEGIACOSA-O 767.062 11.294 5 1 KKBF COc1c(OCCCCN2C(=O)c3ccccc3C2=O)cc2oc3cc(OCCCCN4C(=O)c5ccccc5C4=O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206906371 FYJWWNJNWGIWRB-UHFFFAOYSA-N 812.916 8.588 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccc(F)cc3)CCCC2)c2cc(Cl)ccc21 209477612 UTNKRMYPLPPSIW-URLMMPGGSA-N 518.052 6.086 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 257537132 RXRDUVZIGPRFRB-GNKJUEPTSA-N 584.885 9.999 5 1 KKBF endogenous,in-man c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCCCC23CCCCN2CCCC3)cc1 299840788 WDMGYWSRFPCZPP-IFZQRFIDSA-N 555.770 8.354 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120315 XUYPUNUZLPDMBI-UHFFFAOYSA-N 503.238 5.629 5 1 KKBF CN(C)c1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587332256 FRLLYPFCIZEXSE-OFSOJUDTSA-N 542.519 5.506 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587540324 NHBBBTVBZBTXHB-SQJMNOBHSA-N 566.364 5.328 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(O)c2c1 587617832 KKTVOGAHPYHEDR-UHFFFAOYSA-N 518.345 5.021 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(OC(=O)c3cc(C4CC4)nc4onc(C)c34)c2c1 587618787 VDYWLVYJBOZXOT-UHFFFAOYSA-N 718.542 7.256 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3F)c(-c3ccccc3)c2c1 587619515 IPOSTAKAUFISME-UHFFFAOYSA-N 517.538 6.359 5 1 KKBF CN1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3ccc(Br)cc3)cc2)CC1 653874632 SWDORYFZFAAACT-UHFFFAOYSA-N 548.441 5.364 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 962917634 GDHOFWYPPLEYCX-IGKIAQTJSA-N 566.488 6.592 5 1 KKBF C[C@@]1(c2ccc(F)cc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212389 DLRBAANNLQJSHT-XYFQYJLHSA-N 692.450 6.634 5 1 KKBF O=C(O)CCCCCC[C@@]1(c2cccc(F)c2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229366 VVCAMFMGSZWYGB-WAQHJAAWSA-N 745.688 7.416 5 1 KKBF CC1=C[C@]2(C(C(=O)O)=CN1Nc1cccc([N+](=O)[O-])c1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240847 SIYHQMJFUCXDSE-WLFXDIPCSA-N 764.660 5.788 5 1 KKBF O=c1oc2ccccc2cc1-c1nn([C@@H](Nc2ccc(Oc3ccc(N[C@@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)cc2)c2ccc([N+](=O)[O-])cc2)c(=S)o1 1857567640 FZDXUZYVIOHODE-NCRNUEESSA-N 958.947 11.198 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3c(F)cccc3Cl)c2c1 1857644272 LXVRFVWCZHVLIR-HHHXNRCGSA-N 544.479 6.731 5 1 KKBF O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc21)c1cccc([N+](=O)[O-])c1 1857771211 DNSGNHYNKCXVQJ-UHFFFAOYSA-N 517.313 5.060 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)CCC1(C)C 2356644970 ZCFHHBNXSVSZJG-QXMWKGCESA-N 598.956 10.975 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154075 ZFKJCCCMUIGKIM-XNMGPUDCSA-N 588.444 5.768 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@@H](Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)NC(=O)c1cnc2ccccc2c1 27081262 RRIKTUPIONWPNS-JGCGQSQUSA-N 651.833 8.326 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1 49035574 SVTPJKZZYJPYRV-UHFFFAOYSA-N 517.626 5.911 5 1 KKBF Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)Cn5cc(F)c(=O)[nH]c5=O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95615650 WVTHEURDHOKKIX-UHFFFAOYSA-N 814.881 9.534 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165222552 CEGVOZBBWKCIBS-UHFFFAOYSA-N 895.882 8.482 5 1 KKBF CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(COC(=O)c1cc2c(c4c1c([N+](=O)[O-])cc1ccccc14)OCO2)C3 238754742 NSKGDTVEJJFLRM-KPZLSMHISA-N 599.724 7.951 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)CCCC(C)(C)O 238775126 RIDGLTKNIODKLC-AJRCZOPPSA-N 550.871 11.523 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C(/CCc3ccc(Cl)cc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587069130 FHEUPKWPXKYMDT-KQWNVCNZSA-N 613.069 8.672 5 1 KKBF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5c6ccccc6c6ccccc6c5[nH]4)(C3)C1)C2 587087729 FYGMNPIUWLIGKF-NRBOPRNGSA-N 529.471 7.271 5 1 KKBF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587204874 UAWBAZBQSLYDRO-FQEVSTJZSA-N 553.369 5.335 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2c3cccnc3c3ncccc3c2[nH]1 587226915 VNOXQRJHUGNDJJ-GDLZYMKVSA-N 555.682 8.065 5 1 KKBF O=C(NC1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237023 CNLASAAJYOWPDK-UHFFFAOYSA-N 539.635 7.414 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587408596 QJOWZMNUSNYSLK-VZUYHUTRSA-N 603.677 9.622 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512916 PUMHBBYUBMVXIL-JWZRJXMASA-N 525.557 5.632 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(Cl)cc3C)c2c1 587617634 HWJUNXRMESSWGM-UHFFFAOYSA-N 528.974 5.408 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3NCCc4cccc(-c5ccccc5)c43)cc2OC)c([N+](=O)[O-])c1 962673002 VOGZPIQGNQBTBR-JGCGQSQUSA-N 587.698 6.328 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccccc1)(c1ccccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680958 VKPCNERMUOXHDU-SSEXGKCCSA-N 562.544 6.621 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963195411 LHAIDKQKIUJLDS-BFGHFXMOSA-N 589.604 6.583 5 1 KKBF CC1=C(C[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)CCC1 963225504 ANUGDBPDCKESCA-PXJZQJOASA-N 641.677 7.427 5 1 KKBF CCCCCCN(CCCCCC)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CN(CCCCCC)CCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772619198 HIGJSIWHYOQVDX-MJPWBCPGSA-N 893.304 12.082 5 1 KKBF CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1857548601 QWXKIPMGFFMQDO-GEPBHKONSA-N 858.199 9.557 5 1 KKBF CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCCCCCCn3c([N+](=O)[O-])cnc3C)n12 1857637929 XKCYWIQQOMMBKE-UHFFFAOYSA-N 589.762 8.365 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2c[nH]c3ccccc23)cc1 774190 ZZAVIUYEVXTEQZ-UHFFFAOYSA-N 516.941 6.033 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1ccc(OC)cc1 28654324 NGUIHSBUOXOWJC-SVBPBHIXSA-N 556.040 6.452 5 1 KKBF COc1ccc2c(c1)c(Cc1nc(-c3ccc([N+](=O)[O-])cc3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1 28761105 LCWLZWRNZWPYIQ-UHFFFAOYSA-N 517.994 6.923 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCn4cc(CCN)c5cc(O)ccc54)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 95584708 FBGLUXQASNAMOM-UHFFFAOYSA-O 745.901 5.269 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 150606378 WBNITDSKOQLWIO-LBHUEVILSA-N 813.184 14.250 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3c(F)cccc3Cl)cc2[N+](=O)[O-])CC1 165209108 HHVLBDNFGAVHHU-UHFFFAOYSA-N 879.883 9.244 5 1 KKBF Cc1ccc2c3c(cc(C[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]4C(=O)Oc5ccccc5C4=O)nc13)-c1ccccc1C2=O 587097792 KLOXSPFTWTZPDY-VIZCGCQYSA-N 554.558 6.407 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1[C@@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 587469809 GBRCPCXMCXYXAA-MVQDXTSDSA-N 529.545 5.412 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587575300 IWQATHACHLJSID-RPLLCQBOSA-N 513.458 5.582 5 1 KKBF CCc1ccc(O)c(C(=O)c2c(-c3ccc(Cl)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587618184 OBFOZIBEKLBKKC-UHFFFAOYSA-N 606.056 6.705 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1 587619746 UVPWVBLSBGJQNL-OZXSUGGESA-N 528.567 6.764 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])cc1 587747497 ONXXKZVTOJBEKP-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF COc1ccc2c(c1OC)[C@@](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)(c1c[nH]c3ccccc13)N(C)[C@@H](C)C2 962633544 PLPFTHRCASCGSQ-DEXQXJORSA-N 535.000 5.505 5 1 KKBF Cc1c([C@@]2(C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)nnn1Cc1ccc(Br)cc1 963020846 NZMDUMSOFFUIKK-NHZFLZHXSA-N 633.550 5.809 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2cccc(CN3CCCC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223788 MGJZHPPEGNHMAZ-VVXVWDIVSA-N 792.842 7.432 5 1 KKBF CN(C)C[C@@](C)(c1ccccc1)[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231789 YVEFKBJSUTVBDZ-JJVNXROVSA-N 666.687 6.030 5 1 KKBF CCCCCc1ccc([C@]2(c3ccccc3I)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242968 YVTXIADIOQZALX-MVNOZWHVSA-N 853.666 9.098 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3cccc4c3N(CCC4)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797660 ZTPITJOORRSILA-GSSDHLSPSA-N 699.720 5.152 5 1 KKBF CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1857604368 QRLYKNQZWPOZIX-WBBQHAIASA-N 860.215 9.348 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCc1ccccn1)[C@@H](CCC(=O)OC)[C@@H]3C 1857637081 DGKYEDYLRWCRSY-QCDSWUKFSA-N 728.894 7.839 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@](C)(O)C1 2356497333 KXMXJSVCINTGDB-ZVASDWAVSA-N 642.921 9.289 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](OS(=O)(=O)O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C 2356673308 FXILFHWSQWCPCS-LVCCDNIOSA-N 664.949 9.345 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080281 BBWPLWLHESPFRZ-FYYLOGMGSA-N 553.229 6.659 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273708 ZGUJDFPUEREULB-DNQXCXABSA-N 553.534 5.841 5 1 KKBF O=C(O)c1cccc(Oc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)c1 27870337 WKWCENCBGOMZLF-UHFFFAOYSA-N 555.431 6.450 5 1 KKBF O=C(O)CCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12 71318324 SEZGRFIJJBUMOG-UHFFFAOYSA-N 503.359 5.074 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCN2CCN(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC2)CC[C@H]1C 95574252 HFBBKPNBYSODBQ-OXSKOZMDSA-N 762.989 7.823 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 100778230 DJOWTWWHMWQATC-FMRVCYMMSA-N 602.900 8.713 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253920631 HXMKDDKWRMCIPU-MMJPGJBOSA-N 561.594 5.313 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c(=O)n(OC)c(=O)c6c(C)c(cc1n2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccncc1 299862849 KCULBNURWDTBPG-KRQLBXDCSA-N 684.797 6.850 5 1 KKBF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586936872 NZZHAQSRWCMQMG-RUZDIDTESA-N 643.743 6.234 5 1 KKBF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587120938 JWWBXYFGSZOVHN-UHFFFAOYSA-N 615.524 5.269 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)c(F)cc4[nH]3)c-2cc1F 587172281 FFKIVRTYNYKXDT-UHFFFAOYSA-N 777.601 8.898 5 1 KKBF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587244841 MSOWIJNBDWQHMO-UHFFFAOYSA-N 586.560 5.984 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H](CCC(=O)OC)[C@@H]3C 587343484 CJULZBCWWXEUOM-AVVRNCHPSA-N 776.909 10.411 5 1 KKBF COc1cc2c3c(c1)O[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@@H]4CCCCN4C)c4ccccc14)[C@@H](C2)C3=O 587429008 SFEYHTZRDNAGQC-KXYSGXMFSA-N 663.512 6.338 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)F)c(OC)c3)c(C(=O)C(F)(F)F)c2c1 587617844 KTAAPXHOPGTNMQ-UHFFFAOYSA-N 615.489 5.908 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cc(Cl)ccc1Cl 587618452 QOVZCCJFNQASEZ-UHFFFAOYSA-N 592.413 5.600 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccc(F)cc3)c2c1 587620375 BOJFBWVJKHRHHV-UHFFFAOYSA-N 517.538 6.359 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587711445 KKGLDZPYNVOGDY-MIGBAOFZSA-N 543.311 5.497 5 1 KKBF Cc1ccc(-c2ccc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)c3cc(Cl)c4c(c3O)C(=O)O[C@H](C)C4)o2)c([N+](=O)[O-])c1 962944915 GDHBJZFNOABNDD-WOULEHFWSA-N 617.010 5.865 5 1 KKBF Cc1cc([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)ccc1Cl 963016637 LHTNROSWZOACPM-JUKUECOXSA-N 604.537 7.741 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 963094738 ZIRHSQCTSNSIAM-LAYONGGFSA-N 982.194 12.177 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCOc3ccc(OC(F)(F)F)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213223 GPOYRSOOMQNVKI-OOOSNSGVSA-N 707.570 6.394 5 1 KKBF CC(C)(C)Oc1ccccc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225666 AVXFYSQMVUKIDY-BHBYDHKZSA-N 653.644 6.736 5 1 KKBF COc1cnc(-n2cnc(C)n2)c2[nH]cc([C@]3(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c12 963226684 PDFSDZZGQXHAME-BZNVILDOSA-N 948.906 5.471 5 1 KKBF Cc1nc2ccccn2c(=O)c1CCN1CCC([C@@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963227612 QHUYDVLJBPALRS-WZMHVPKUSA-N 868.875 7.123 5 1 KKBF O=C(O)CC1(C[C@]2(c3ccc(Cl)s3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 963242185 XDXQJBCJIXWFII-SNFDCCKOSA-N 776.220 8.243 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 773753 BZTSPQBQQRCIAW-UHFFFAOYSA-N 507.474 5.012 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)ccc3n(C)c12 26282825 XZDOWMANWOXODG-HKBQPEDESA-N 695.817 5.802 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)cc1 42807928 ONVZWNVAUIFNBI-NDEPHWFRSA-N 583.616 6.437 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)C1 82135297 GUNMOYQCSQJLKN-ROUUACIJSA-N 503.559 5.043 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)cc1 95558453 AWAIMVZXXQUWMW-UMSFTDKQSA-O 692.664 6.960 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C[C@H]3CCc4ccccc4C3)CC2)cc1 95561940 QAZOBYCWYDQBSG-GSSDHLSPSA-O 724.322 7.008 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCCc3ccc(Cl)cc3)c2cc1OC 105147057 SAMSPKRTIMKFGV-UHFFFAOYSA-N 549.031 5.190 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc4ccc5c(c4)C(C)(C)[C@]4(C=Nc6c(ccc7ccccc67)O4)N5C)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 150572094 AWIFMEVOKWYXAA-WXZGAUOGSA-O 956.133 8.865 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC[C@H](C[N+](C)(C)C)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 150595200 PTUFUUIZCRSNJA-DAXDQZJASA-O 813.238 12.604 5 1 KKBF COc1c(OC[C@@H](O)CN2CCCCC2)cc2oc3cc(OC[C@@H](O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206915107 ZNEMPMRHVDFJNF-VMPREFPWSA-N 692.894 6.129 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238785870 OENHQHLEOONYIE-WLTUQSDGSA-N 536.888 12.606 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccccc4NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)[nH]c3c2)cc1 586949541 YFSPWXCDXUXCPC-UHFFFAOYSA-N 593.643 5.057 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012741 YWWIVZFWEWAIHA-OZCSAQGGSA-N 563.055 6.289 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587053811 GXPKXNSDBZPIRL-HNNXBMFYSA-N 508.806 6.289 5 1 KKBF CCN1C(=O)C[C@@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H]1c1ccccc1Cl 587061583 OHBDXDGVFJHOPR-IPBJYNAHSA-N 594.023 6.575 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587111609 NCLXGWBJYADDSL-UHFFFAOYSA-N 660.526 9.217 5 1 KKBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]2)cn3C2CC2)C1 587172288 FBCGQJDDKVSTQJ-LJQANCHMSA-N 685.712 6.618 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2c(Br)ccc(Br)c2[nH]1 587263008 JDMWBXWBHXSPCI-VIFPVBQESA-N 513.142 5.347 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)ccc3O)c(-c3ccccc3F)c2c1 587618994 AGZSZZAUARQUST-UHFFFAOYSA-N 612.433 6.827 5 1 KKBF CCOC(=O)c1c(-c2cc(F)c(F)c(Cl)c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619638 KXQGXGYIAGRMGH-UHFFFAOYSA-N 583.928 5.800 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587694170 OORJCJBVDRJETI-FVINQWEUSA-N 520.182 5.534 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587745543 HTPABFZGWZHFRL-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc([N+](=O)[O-])cc1 587749199 CNZWXCOMBHUWTM-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1ccc3ncccc3c1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681996 TXYYLNCAPIFHQU-VWLOTQADSA-N 537.494 5.967 5 1 KKBF C[C@@]1(c2cc(N3CCCC3)ccc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229031 GRLZWLVFWAGHAH-RYWJPUDZSA-N 679.686 5.915 5 1 KKBF CCOC(=O)CCC[C@]1(c2cccc(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230472 YFGQQAAFTCGZTH-WLFXDIPCSA-N 763.678 7.465 5 1 KKBF COC1=C(c2ccccc2OC)Oc2ccccc2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239130 OGEPEMZRDQFPQD-BMWXWXOGSA-N 757.708 7.129 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(OCc3ccccc3)ccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241477 UEIOIUMUFKOECD-CQTOTRCISA-N 688.649 6.532 5 1 KKBF C[C@@]1(c2ccc3cc4ccccc4cc3c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411506 BAJQGHMZURFABF-BFGHFXMOSA-N 510.593 6.890 5 1 KKBF COc1cc(Nc2ncnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cccc23)cc(OC)c1 1772599207 OYIARQNEWDJDIN-UHFFFAOYSA-N 528.447 5.962 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](OS(=O)(=O)O)[C@@H](O)CC1(C)C 2356511922 KMHJHLBHUCBJMZ-RCUAEKALSA-N 765.044 8.015 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC(C)=C(C)CO)C1(C)C 2356704765 ICNCFBDQLLMGFK-PJPVDIEGSA-N 719.151 13.817 5 1 KKBF Cc1ccc(Cn2c([C@@H](C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1 66129371 SETLSKCTIVDIHS-MRXNPFEDSA-N 572.012 8.270 5 3 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC 775119 YLQFUBKCJVYKPM-UHFFFAOYSA-N 530.512 5.527 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4204765 YWANBPZXLNMLRP-XTEPFMGCSA-N 568.026 5.505 5 1 KKBF COc1cc(OC)c2c(c1Cl)O[C@](OC)(c1ccc(Cl)cc1)[C@@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 28654334 FWALVTMOZWLTMR-RPBOFIJWSA-N 612.875 6.679 5 1 KKBF Cc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cn(C)cc2C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c1 49899471 MFLBGVKIBDOJTB-UHFFFAOYSA-N 716.887 6.484 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)(c1ccccc1)N1CCCCC1 73196084 ZHBJNOSRXDDRLF-NNMXADRKSA-N 526.539 5.545 5 1 KKBF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82134515 OYWSXARSEYTPMH-IRXDYDNUSA-N 513.520 5.483 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([N+]3(C)CCCCC3)[C@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 95681437 GVEAYVLWDAFXET-KTIBIPEKSA-N 572.875 6.111 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 137343678 FJRIGPREPNIRNO-VQFXDPJJSA-N 602.900 8.569 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C(\F)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150540998 KNWWLPPODPJCID-YGUNZTKQSA-N 977.133 7.571 5 1 KKBF COc1cc(CCCC(C)C)cc(OC(=O)/C=C\C=C\C=C\C=C\C=C\C=C\C=C\c2cc(Cl)c(OC)c(Cl)c2)c1CCCCCCCCC(C)C 238776758 DTYZVYDOJOETIY-APSYENOASA-N 747.888 13.875 5 1 KKBF CC(=O)Oc1c(O)cc2oc3cc(O)c(C/C=C(\C)CO)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C 238789745 AVQWXSBFVYGLLH-BEQMOXJMSA-N 522.594 5.705 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(\C)CCC=C(C)C 255250308 OAIJSZIZWZSQBC-JASPDGAOSA-N 536.888 12.938 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255275159 WEELHWARVOLEJX-FARJXURUSA-N 717.044 9.957 5 1 KKBF N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299865091 NDMOGDZSPLMJSL-BHVANESWSA-N 785.956 9.853 5 1 KKBF CC[C@H](C)c1ccc(NC(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587620892 IXPNWDZGHHVZIG-INIZCTEOSA-N 536.610 5.960 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)c(-c3ccc(C)cc3)c2c1 587621623 XJNRINVXCVYIRT-UHFFFAOYSA-N 618.624 6.074 5 1 KKBF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(c3c(-c4ccccc4C)[nH]c4cc([N+](=O)[O-])ccc34)C2=O)c1 587649471 VPZMZYLREDZDCP-BHVANESWSA-N 634.696 8.023 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663410 DNXFSEFNMUKLMP-FQEVSTJZSA-N 574.682 5.874 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c(OC)c1 587744751 FJTYTIJXKBPVAP-RKNYENMMSA-N 545.361 5.708 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587747613 QXHJSYANNMDNSO-BSEYFRJRSA-N 529.362 5.486 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 653793853 GDZFFEYPLGBCSG-IGYGKHONSA-N 598.497 7.979 5 1 KKBF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@]1(C)c1ccc2ccc3cccc4ccc1c2c34 962041841 FWANVOMWOYDCTP-VRCSSVMSSA-N 595.699 5.539 5 1 KKBF CC(C)(C)O[C@@H]1C[C@]2(N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)[C@H]1n1cccn1 963031260 WTAKTDDSOVUTHZ-CRGGLILNSA-N 547.659 5.055 5 1 KKBF C[C@]1(c2cccc([N+](=O)[O-])c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963088469 CODLLFWEVVXCGY-LRHLLKFHSA-N 554.646 7.162 5 1 KKBF Cc1cccc([N+](=O)[O-])c1[C@@]1(C)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963199065 OZUFOZRJKLKQDL-SUYBVONHSA-N 538.556 6.020 5 1 KKBF C[C@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225654 AUIWFRSTIVEAOY-IEWVHIKDSA-N 731.558 7.770 5 1 KKBF COC(=O)[C@@H]1CC[C@@]2(CN1C(=O)OCc1ccccc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963236746 NCCHRLPJOIVANT-XRVCZXDGSA-N 766.716 5.639 5 1 KKBF O=C(O[C@H]1C[N+]2(CCCc3cccc(Br)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857570127 PFUVOJKXPCHVRM-JUEZVXFGSA-N 535.502 5.470 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273723 ZGUJDFPUEREULB-ZEQRLZLVSA-N 553.534 5.841 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275028 FRGAFNLXFCSRDM-IZLXSDGUSA-N 557.644 5.392 5 1 KKBF CO[C@@H](COCCCCCCCCCC[C@H](O)c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 13602621 QJQUHKJNZZIVDW-UIOOFZCWSA-O 518.652 5.102 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O 25987030 SMMUCYDZOOABSR-UHFFFAOYSA-N 612.815 5.534 5 1 KKBF COc1ccc(CCC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 29326995 CTHKQXWGOSVKTN-RELWKKBWSA-N 615.642 7.318 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O 71341840 HPXZVIWDHFWQRW-ZRMCUCBQSA-N 510.678 5.479 5 1 KKBF Cc1oc(-c2cnc(NCc3ccc(C(C)(C)C)cc3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 82163570 LZZLDNFEQKNWJF-UHFFFAOYSA-N 519.605 7.592 5 1 KKBF CC(/C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 85530988 PGYAYSRVSAJXTE-PDRNABQLSA-N 600.884 8.718 5 1 KKBF biogenic,in-vitro O=C(Oc1coc(CSc2ccc(OC(F)(F)F)cc2)cc1=O)c1ccc(Cl)c([N+](=O)[O-])c1 95577896 JFPVLLOAGVVRKH-UHFFFAOYSA-N 501.822 5.612 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 102192267 GAAUKUIZPJJYDM-GWHBIDJVSA-N 582.913 11.368 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccc(Cl)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105199037 SLLXJGIZWWQLKT-UHFFFAOYSA-N 544.036 7.159 5 1 KKBF Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N/CCCCC23CCCCN2CCCC3)cc1 299820415 BHHOHHJQIWOOLY-KCFYYHDHSA-N 591.750 8.632 5 1 KKBF COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 299855509 BFUAWVLTBALLHP-XMMPIXPASA-N 545.592 6.169 5 1 KKBF C1=CC(=C2C=CN(CCCc3cnc4ccccc4ncc(CCC[n+]4ccc(-c5ccncc5)cc4)cnc4ccccc4nc3)C=C2)C=CN1 377799784 UUFPKGIHXPOWJL-UHFFFAOYSA-N 681.868 8.007 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587056866 VEJLHSVWJJQSIA-OAQYLSRUSA-N 559.932 6.523 5 1 KKBF CCOC(=O)c1cnn(-c2ccc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2)c1C(F)(F)F 587114512 CXLZEFLIFNXJEW-UHFFFAOYSA-N 524.253 5.282 5 1 KKBF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587505837 VTRFHDUVLTUMNF-JOCHJYFZSA-N 526.387 5.504 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3OC(F)F)c(C)c2c1 587620647 WKNDCAJKTCLKQQ-UHFFFAOYSA-N 503.483 5.462 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663517 IUQJWROFLDZXDT-UHFFFAOYSA-N 597.716 6.763 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587839016 FQKGPCBUFGYPBB-JBEBIEQOSA-N 565.417 5.205 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943046 JUJWSBHKUDHPMG-OMYHODLDSA-N 918.848 6.805 5 1 KKBF O=C1CCC(c2ccccc2)(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 587971055 RROWCCNPXHGJLG-UHFFFAOYSA-N 544.563 6.274 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@@]1(C4)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC)[C@@H](CCC(=O)OC)[C@@H]3C 962991043 SLDGFJJFOPEWDA-DMWIRJJPSA-N 892.497 10.576 5 1 KKBF C[C@@]1(c2ccc(C(F)(F)F)nc2O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221377 XSSCZWRCGRDUJF-GTYOFVGBSA-N 680.548 5.852 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc(F)c(F)c(F)c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228981 GBTLHQYPUWFCFG-SDZGCHGRSA-N 729.595 7.317 5 1 KKBF O=C(O)CCCC[C@@]1(c2cc(Cl)c(Cl)c(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230438 YEMBTVSLQRBNKJ-CZZIKKGSSA-N 784.989 8.318 5 1 KKBF COc1cc(C[C@@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OC 963905096 VUDPQEMNUWNZFQ-WINIVTDRSA-N 514.575 5.015 5 1 KKBF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5cccc([N+](=O)[O-])c5)nn4)c3CC[C@H]21 1857632593 YCFZTYIVYPRRHA-SQDLTUCFSA-N 559.667 5.799 5 1 KKBF CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 26971774 IWGHTZDQBSGKMP-NPJIAGGLSA-N 552.653 5.693 5 1 KKBF CC(C)[C@H](NC(=O)N1CC[C@@H](C)O1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28474223 KONBXVXICPEMGC-OPAOLJBVSA-N 678.186 5.492 5 1 KKBF CN(C[C@@](C)(CCN1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 38152414 IEDCJTYQQDVHAW-QMOBXOPCSA-N 604.773 5.076 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85563419 VJMCFGCLCBZMER-GAIPNGGPSA-O 857.187 13.129 5 1 KKBF endogenous,in-man Cc1oc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 105191064 BWWOFYFEDGIVNY-UHFFFAOYSA-N 547.493 7.193 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)C[C@@H](O)C[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1 255219429 IFYMEZNJCAQUME-XECBZKPCSA-N 584.885 9.759 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)ccc1Sc1nc2ccccc2s1 587037556 JZEBSWNXABGGHK-UHFFFAOYSA-N 527.591 5.958 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048274 GQZPPHHJTVHTLE-HKUYNNGSSA-N 557.389 7.423 5 1 KKBF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)c1C(F)(F)F 587114501 CPQHDOKMMRZUJP-UHFFFAOYSA-N 654.557 6.893 5 1 KKBF CC[C@H](Oc1ccccc1F)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587156258 ROUBCGUQRKOTGI-DEOSSOPVSA-N 524.504 6.514 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(CC(=O)c2cc(C)cc(N)c2O1)C4)[C@@H](CCC(=O)OC)[C@@H]3C 587396539 LMQHSQAZHQGPCU-DLSGQXKMSA-N 695.864 9.063 5 1 KKBF CCOC(=O)c1c(-c2cc(Br)ccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620663 XBMHTSVEKUMHQT-UHFFFAOYSA-N 592.399 5.631 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H]3CCCCN3C(=O)OC(C)(C)C)c(C)c2c1 587621665 ZFGHLOMPSRJVEI-HXUWFJFHSA-N 544.630 5.656 5 1 KKBF CN1c2ccccc2[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2cc3c(cc21)c(=O)c1ccccc1n3C 962952427 HOEIZGZLNBEZRX-UUWRZZSWSA-N 581.638 6.735 5 1 KKBF CCOC(=O)C[C@@]1(CSc2ncnc3sc(-c4ccccc4)cc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218293 RCNVQIMQYSJAQS-NBZAFUSHSA-N 847.884 8.082 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CS(=O)(=O)Oc3ccc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225695 AYZFLBMDNIPJEF-ZOYWYXQUSA-N 752.508 5.197 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1 963855774 TUPIHAQHMSKNDN-JYRCXFKTSA-N 623.580 8.323 5 1 KKBF Cc1cc([C@]2(c3ccc([N+](=O)[O-])cc3)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)ccc1F 963913191 ARYKWFVMFXMYCL-SSEXGKCCSA-N 573.028 6.477 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)CCO)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@+](C)(CCO)CC3 1772605187 CCADKWHCTNBQGS-DYGKRUFJSA-N 712.884 6.177 5 1 KKBF O=[N+]([O-])c1ccc2[nH]cc([C@@H](c3cc4c([nH]c5ccccc54)c(-c4ccc(F)cc4)n3)c3c[nH]c4ccccc34)c2c1 1857630912 CAKXCLPXBULDBO-YTTGMZPUSA-N 551.581 8.573 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)CO 2356696459 ZXONBNBMIDUHPG-LHEWISCISA-N 598.912 10.340 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC(C)=C(C)CO)C1(C)C 2356704764 ICNCFBDQLLMGFK-NEXNXERXSA-N 719.151 13.817 5 1 KKBF O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2478488 QFXGWSXTDWGESY-UHFFFAOYSA-N 504.905 6.163 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4053929 LDYBEZKTGFHYET-AZGAKELHSA-N 523.973 5.106 5 1 KKBF CC[C@H]1CCCC[N+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+]3(C)CCCC[C@@H]3CC)ccc1-2 26637011 UXGPPDHCFWEFPK-KGAPJFNISA-P 574.810 6.373 5 1 KKBF COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc([N+](=O)[O-])c4ccccc34)nn2)cc1 66101071 IUXMKMPHTAJRLN-UHFFFAOYSA-N 607.579 6.251 5 1 KKBF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 82147881 WPERAVLXJIQBCB-ZHRRBRCNSA-N 513.520 5.991 5 1 KKBF O=C1C[C@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c21 150612311 KNTLMZMLDZRGAX-HSZRJFAPSA-N 740.434 8.354 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]1c1c2ccccc2c(Cl)c2ccccc12 254224229 OJIUQUHZHQMTDD-SFGWMHHMSA-N 562.025 5.720 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c(Cl)c(Br)cnc3[nH]2)ccc1Sc1nc2ccccc2s1 587035548 RZYDZPIXWZFNDL-UHFFFAOYSA-N 518.805 6.710 5 1 KKBF O=C(N[C@]1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236608 MONJFAUOZHSPDM-KXQOOQHDSA-N 587.683 7.778 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557596 NOOSHMWKIDACPE-NAKRPHOHSA-N 501.466 5.896 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(OC(F)F)c3)c(C(=O)C(F)(F)F)c2c1 587617631 HUFWZDXJLJNZJM-UHFFFAOYSA-N 585.463 5.899 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587849089 ZJGOQVKNUJULTC-ZLOXQWCVSA-N 521.839 7.066 5 1 KKBF COC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 653793995 YHHGKWSOKZIZHB-DGPALRBDSA-N 550.571 6.735 5 1 KKBF O=C(O)CC[C@H]1CCCC[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963217438 QEAPOFCEGCLMMB-WQRXYAMFSA-N 645.621 5.719 5 1 KKBF CCOC(=O)c1cccc([C@]2(CCc3cccc(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963222569 YYCVTLOFJQOJKZ-OFGIETDASA-N 775.742 7.661 5 1 KKBF COc1ccccc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226614 OUHACXMNUMUMMM-UBOZLPQGSA-N 625.590 5.741 5 1 KKBF O=C(O)[C@@H]1C[C@H]2C=CC[C@@H](C1)[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237248 OBBIEJQXFZRXSK-HOQNCHGQSA-N 655.616 5.351 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(-c3cc(Cl)c(Cl)cc3Cl)[nH]c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240754 RVADNGQKSLVRHV-ZJJOJAIXSA-N 800.007 9.667 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2[C@]12c1cccc(Br)c1CCN2C 963281219 QOSBQYWDFOIIKM-UADAULAISA-N 549.421 5.387 5 1 KKBF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1COc1cccc([N+](=O)[O-])c1 963446161 HULVCWPMLPSLGZ-IZEXYCQBSA-N 577.593 5.905 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1ccc(SC(C)C)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797411 YGPWSOPLOWGAHR-MHZLTWQESA-N 559.644 5.951 5 1 KKBF CCCCCCN(CCCCCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCCCCC)CCCCCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772619202 HIGJSIWHYOQVDX-QAZBPYKKSA-N 893.304 12.082 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@@H](CC=C(CO)CO)C2(C)C)C1(C)C 2356528156 SRLTWXXKEIVCFJ-LYINUXIMSA-N 705.124 13.715 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356552015 ZVKXPPXCNUMUOR-DYNCMCGZSA-N 600.884 8.718 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(C(F)(F)F)cc3nc12 26404495 AQJHIJOMUCHDIE-UHFFFAOYSA-N 691.676 7.999 5 1 KKBF O=[N+]([O-])c1cc2c(NCCCCNc3ccnc4cc(Cl)c([N+](=O)[O-])cc34)ccnc2cc1Cl 27732400 KOQHBLFTWJOHCN-UHFFFAOYSA-N 501.330 6.210 5 1 KKBF CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 95547789 WPESYPSPDRZRSE-BVPJJHLOSA-N 818.669 8.983 5 1 KKBF CC(/C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C\C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 98208078 UVCQMCCIAHQDAF-WVXLKDAXSA-N 741.154 12.434 5 1 KKBF in-vitro CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 135799691 RZEVGLVRLUDYEA-AOXVFRMFSA-N 600.884 8.970 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)cc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150533841 FFISMHZMMHJWNJ-DIPNUNPCSA-N 850.511 9.573 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723678 RNAYAOTXBWVILQ-XLJNKUFUSA-N 610.711 5.167 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195497961 VRVWUIMYYASGCX-LDPYBTFSSA-N 716.780 6.174 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(Sc6nc7ccccc7s6)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587037722 MPUAXLALBOBJLW-UHFFFAOYSA-N 635.775 6.899 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(C)cc3Cl)c2c1 587617621 HDGSPTGIBWCYRT-UHFFFAOYSA-N 528.974 5.408 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)c(OC)c(F)c3)c(C)c2c1 587620566 VLFJONAOCDXIFM-UHFFFAOYSA-N 503.483 5.148 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729738 IALYJVWMBWBJIR-YEBMWUKDSA-N 519.342 5.847 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCc1ccc([N+](=O)[O-])cc1 587752298 QRDMDGFDWBLDSE-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3c1ccc1[nH]c(-c4ccc([N+](=O)[O-])cc4)nc31)N(C)[C@@H](C)C2 962630960 IVAZQZMWCXNTGV-RTHCMUBDSA-N 560.610 5.868 5 1 KKBF CCOC(=O)Cn1nc(C)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1Cl 963216022 OGXNHYYSCVESID-RBJSKKJNSA-N 706.064 5.280 5 1 KKBF CCCCNC[C@@H](O)COc1cc(OCc2cccc(C(F)(F)F)c2)c2c(=O)c3cccc(OC)c3oc2c1 1772571162 FRTRZHAPSZYHNW-HXUWFJFHSA-N 545.554 5.682 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857557667 QLDSXGINUKGBMF-BHVANESWSA-N 874.712 7.124 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O 25990140 ATQGKVAWXJGKDO-UHFFFAOYSA-N 590.809 5.017 5 1 KKBF CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1 72176205 FXCWWJRLKBHALN-UHFFFAOYSA-N 649.677 6.088 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104962569 XSOUSQDLIWGERR-DEOSSOPVSA-N 553.706 6.264 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(OC(C)=O)cc4oc(=O)c3n3ccc4cc(OC(C)=O)c(OC)cc4c23)cc1OC(C)=O 138401676 LDZJNMJIPNOYGA-UHFFFAOYSA-N 625.586 5.821 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCCn3ccnc3)c2cc1OC 163924093 WOZVYNNGZPEEDE-UHFFFAOYSA-N 712.896 6.902 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3Cl)cc2[N+](=O)[O-])CC1 165272086 UCMCYXLHZVKZKQ-UHFFFAOYSA-N 896.338 9.758 5 1 KKBF C[N+](C)(CCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318985 ACWIDPZYNJHJEK-UHFFFAOYSA-N 674.130 9.106 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN1C(=O)C=CC1=O)[C@@H](CCC(=O)OC)[C@@H]3C 473134053 BKFBIBHHVYFSQY-HOFKKMOUSA-N 746.865 6.126 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1)C(C)C 586919604 GSXKIGRUHDINGO-YJRYDGIOSA-N 737.882 9.382 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(-c5nc6ccccc6s5)cc4[nH]3)c-2cc1F 587172310 FLBCDVUXAKJRFZ-UHFFFAOYSA-N 813.890 10.273 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O 587257647 NIOPDJVXVQTNOS-DHMWWSMLSA-N 867.947 5.054 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 587324274 QBMAACXIWSMYHM-XCZPVHLTSA-N 564.363 6.535 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Br)cc1)(c1oc3cc([N+](=O)[O-])ccc3c1N)O2 587371295 JWZPPLAQBQSQHQ-XMMPIXPASA-N 508.328 5.485 5 1 KKBF CCCc1c(O)ccc2c1O[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@@H]3CCCCN3C)c3ccccc13)CC2=O 587472911 WRSAMGIGUVHMLL-ULKXQASOSA-N 679.555 7.206 5 1 KKBF CCOC(=O)c1c(-c2cc(F)c(F)c(C)c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619517 IXCULVNCFGSVHJ-UHFFFAOYSA-N 563.510 5.455 5 1 KKBF O=C1[C@H](Cc2c(-c3ccc(F)cc3)[nH]c3cccc([N+](=O)[O-])c23)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 587646299 ZOIWWXQDZPGCHD-FUFSCUOVSA-N 525.511 6.674 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2OC)c([N+](=O)[O-])c1 587842631 VEHJKDVPGGMFLL-RKOGDMNLSA-N 622.513 5.951 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(COc2ccc(C)cc2[N+](=O)[O-])c1 587860586 YHAQNLKEEGZLRO-UHFFFAOYSA-N 526.376 6.740 5 1 KKBF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 587953168 GTWFJIBUCLLGRV-VXKWHMMOSA-N 582.363 5.059 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)OC1=C(Cl)[C@]3(c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)c3ccccc3C1=N2 962642634 UVBONYCDTCFGGQ-IANOAQMISA-N 561.041 6.563 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1C[C@@H]1c1ccc2c(c1)OCO2 962987983 NOUVSGFTNHUCSF-AZWQZKGBSA-N 689.548 7.353 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ncc(Cl)cn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218988 GIHMNXJLKQZATD-DHLKQENFSA-N 617.958 5.002 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2c3ccccc3c(C=O)c3ccccc23)N1C(C)=O 963315937 IFAKVBRXTDUGMQ-HKGQQODZSA-N 787.847 6.698 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3[C@H](C)OCCCCCC 1857536826 OLIGOFNGCKCBCJ-SANMLTNESA-N 664.847 9.519 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(Cl)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Cl)ccc6n2c5c31)C(=O)NC4 1857549698 ZUQPOSMEJGMLOH-LIGDEFGWSA-N 733.681 9.183 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4C(=O)OC)c(CCC(=O)OC)c3C 2356783076 KSZNDJLIGAQTAY-UHFFFAOYSA-N 564.686 6.820 5 1 KKBF Cc1onc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 44308258 UUNVONZZAHFYLN-UHFFFAOYSA-N 585.708 6.896 5 1 KKBF N=C(NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1)NC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 58590588 NFFTZJITISMYMY-RRHRGVEJSA-N 743.908 7.666 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO 102192283 ODGGKCNQKSEQNL-CWBMHJDKSA-N 584.885 9.376 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c2)cc1 261170050 STBOANRNQCGKLC-UHFFFAOYSA-N 517.614 7.547 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(Br)cc([N+](=O)[O-])c4C)[nH]c3c2)cc1 586980243 TYCWJJYWRCFNDF-UHFFFAOYSA-N 517.361 5.018 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2c(Br)cnc(Br)c2[nH]1 587053742 GKTVKASSMHNFES-GFCCVEGCSA-N 531.592 5.172 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587255983 BGPDXGBMZVIBIE-DHMWWSMLSA-N 840.940 5.285 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O 587576793 PTWWUUNOWLJDNZ-FREGXXQWSA-N 527.529 5.509 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c4ccc(F)cc34)c(C(F)(F)F)c2c1 587620516 UXVPKWJAVRCKHV-UHFFFAOYSA-N 548.474 6.192 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587694505 LZZXHIFKWXAMPZ-RZFZLAGVSA-N 535.797 6.361 5 1 KKBF Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@H]4CCCC[C@@H]4C)cc3oc12 653837774 AFAUQZHYDHLWHR-WJQBNGMASA-N 548.680 5.402 5 1 KKBF CC[C@@]1(CSc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032535 WVGGCKANIKCZCS-QDPGVEIFSA-N 550.036 6.279 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2C2(N1)c1ccccc1C=Cc1ccccc12 963034303 YZXFIEYUBDIGKR-UMSFTDKQSA-N 545.642 6.610 5 1 KKBF COc1ccc(-n2cccn2)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963236869 NCNJLFJFHBOTKL-SMCANUKXSA-N 677.626 5.753 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(OC(F)(F)F)cc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239306 PHUMKGZXBHPCBN-AHKZPQOWSA-N 699.978 7.110 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 963665069 FYAQWLXVEJIIAT-TWQGDFEKSA-N 890.450 5.745 5 1 KKBF CN1[C@H]2CC[C@@H]1C[C@@H](Nc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc1[N+](=O)[O-])C2 1772621054 NFCFIIICOCRIAE-TTZPCONHSA-N 892.523 9.464 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3c(Cl)cccc3Cl)c2c1 1857632622 GHMQJEASHPZSDM-HHHXNRCGSA-N 560.934 7.245 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356490089 WOTSVDYWYPZSJS-FMRHBUHZSA-N 580.806 6.506 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)[C@@H](O)CC1(C)C 2356704725 FKWBKTDOGMVXRL-ORIAJCIFSA-N 584.885 9.518 5 1 KKBF O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 13487954 FTPNDTDWYBYXCF-NDEPHWFRSA-N 507.502 5.853 5 1 KKBF CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 26727284 UYAKCQCCXMIWMQ-DIPNUNPCSA-N 691.917 7.505 5 1 KKBF C[C@@H](c1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 26960658 XCSCCUJWPBYVRO-IBGZPJMESA-N 556.981 6.554 5 1 KKBF O=C(O)c1ccccc1[C@H]1CC(c2cc3ccccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 42920657 RGZPNMORNSIMKI-MUUNZHRXSA-N 565.589 6.560 5 1 KKBF O=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccccc1[N+](=O)[O-] 43024819 ICJWHFGLDUGVQT-UHFFFAOYSA-N 540.041 5.954 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 49918257 QWSHWKRCDXNXJT-UHFFFAOYSA-N 703.851 6.818 5 1 KKBF COC(=O)N(CCNCc1cccc(CNCCN(C(=O)OC)c2ccc3cc4ccc(N)cc4nc3c2)n1)c1ccc2nc3cc(N)ccc3cc2c1 72122168 FHFOCVUVPFFMDX-UHFFFAOYSA-N 723.838 6.374 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149180 OJXLRYTYKDUXTG-ROUUACIJSA-N 527.547 6.333 5 1 KKBF COc1cc2c(cc1OC)CN(c1cc3c(cc1F)c(=O)c(C(=O)O)c1sc4ccccc4n13)CC2 102181821 YPYMSKWHEOSXGX-UHFFFAOYSA-N 504.539 5.085 5 1 KKBF C[C@H](CCC(=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](OCc2ccccc2[N+](=O)[O-])C[C@@H]1C[C@H]3O 118919817 XRDNRVRGJIOQLM-DKUBXRKGSA-N 543.701 5.581 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 150346748 HAUSPSIZKPPOQS-WSBAQPNZSA-N 858.986 10.467 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(F)cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165281598 GFBPMQMEOXFQAX-UHFFFAOYSA-N 909.909 8.872 5 1 KKBF C[N+](C)(CCCCCCCCCC[N+](C)(C)[B-](Br)(Br)C#N)[B-](Br)(Br)C#N 195319131 ZHBPSGQRBLWQST-UHFFFAOYSA-N 621.700 5.843 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587004243 VGZYCUNQEVPAOT-YWEYNIOJSA-N 529.394 7.326 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587200123 CAKGMRWJKRZYLK-MHZLTWQESA-N 678.584 7.851 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(OC(C)=O)c2c1 587617445 GDDINOHPRIMXKJ-UHFFFAOYSA-N 515.931 5.131 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729729 HYRCZVYNSVLXSY-RKNYENMMSA-N 519.342 5.847 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847226 SUXRXJRVHNGKNO-VERVWZFWSA-N 507.812 6.925 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O 936069848 FREWEFHGNSZGSU-MBANLPRQSA-N 600.884 8.821 5 1 KKBF in-vitro CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12c1ccccc1CC[C@H]2c1cc(Cl)c([N+](=O)[O-])cc1C 962995916 PNKYSWPVHZTQBV-IVUOSGLUSA-N 659.566 7.859 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(=O)c1ccc(Cl)cc1 963032672 XIVSMHPTSZFOFZ-DHIFEGFHSA-N 620.876 7.480 5 1 KKBF COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@]1(C)NCCc3cc4cccc(OC)c4nc31)=Cc1[nH]c(c(C)c1C(C)=O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2 963059796 UWZBBAUNWPUUHY-DYVQZXGMSA-N 808.980 4.241 5 1 KKBF C[C@]1(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222481 KQDLFEAKZARPMK-FOPBOCKXSA-N 732.058 6.275 5 1 KKBF COc1ccccc1C[C@H]1N2CCC(CC2)[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963226372 NSKXYVDXLHQYLN-SNUHCZPXSA-N 720.735 6.010 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCc3ccc(OCc4ccccc4)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236558 MPSNDRGGWMQTII-ROUMXBAISA-N 713.699 7.238 5 1 KKBF O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241497 UWXBABBGBNMMKV-KSXAPKRDSA-N 751.664 6.383 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CC[C@H](c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963243046 YZFAVNNQWJIYMY-MGEUOGQISA-N 703.626 7.651 5 1 KKBF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5c[nH]c6nccc-6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 1857656885 YRVPAVLYAVUTDT-SFTSYJTKSA-N 930.094 6.587 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@H](O)CC[C@@H]3[C@@H]4CC[C@H](O)[C@H](C5(c6ccc(O)cc6)CCCCC5)[C@@H]4O[C@H]1[C@@]32O 2356476052 ZGIMQYCMNMBRAR-FMNPINPXSA-N 749.857 5.224 5 1 KKBF CC(C)=CC[C@@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356560394 YDHWOAQKEXVUAU-CRKOEVGVSA-N 709.156 14.492 5 1 KKBF O=C(N[C@@H](CO)Cc1ccccc1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481455 YGRIQZUVIXAADW-QGZVFWFLSA-N 512.349 5.557 5 1 KKBF CN(CCCNC(=O)c1cc(Cl)c2c(=O)c3ccccc3[nH]c2c1)CCCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 26840676 XQEOVRAOJYGPKK-UHFFFAOYSA-N 656.570 5.855 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 27867483 ICPPVEDRGDADTQ-MTQWJSKLSA-O 548.722 6.588 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccccc1Cl 28654249 AGRBOTVGSWTHSF-KAYWLYCHSA-N 640.929 7.459 5 1 KKBF CCN(CC)c1cc(C)c2nc3c4cc(OCCCC(=O)O)ccc4c(=O)c(Br)c-3sc2c1 29123205 NIQMPIYALVYDHY-UHFFFAOYSA-N 529.456 6.075 5 1 KKBF c1cc(-c2nc3ccccc3c3cc4ccccc4n23)cc(-c2nc3ccccc3c3cc4ccccc4n23)c1 49049122 OSPQTPJTYGGZKN-UHFFFAOYSA-N 510.600 8.929 5 1 KKBF CCCCc1nc(Cl)c(C(=O)OCc2cccc(CC[N+](=O)[O-])c2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 49808041 LPPKMFQANVBNHK-UHFFFAOYSA-N 600.079 5.951 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174238 JHFCETYKTVQTPL-UZUQRXQVSA-N 501.612 6.842 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562722 DJXCQMRHNVRYIK-LDUVYKMSSA-O 889.273 14.357 5 1 KKBF endogenous,in-man CC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 85798093 XYRCPMXSIHHGSO-FIHMOKRGSA-N 620.610 6.983 5 1 KKBF endogenous,in-man CCCCCCNC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4[nH]c(cc5nc6c2c(=O)n(CCCCCC)c(=O)c-6c5C)c(CC)c4C)c([C@@H](C)OCCC)c3C)[C@H]1C 95608212 WLKMKSYZWQCXSV-PMMLCMNPSA-N 791.094 10.577 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC2CCCCC2)c([N+](=O)[O-])cc1OC 104321725 YMNGWOFCBXDJPD-UHFFFAOYSA-N 587.629 6.584 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105162940 RVGSUHVLRPFEJP-UHFFFAOYSA-N 595.578 5.697 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCC4CCCCC4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190555 CXBDXAVYVBPUFH-UHFFFAOYSA-N 531.638 6.852 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 164121906 ZYVYRGRWZLLOMF-UHFFFAOYSA-N 644.080 7.148 5 1 KKBF CC[N+]1(CC)C[C@]23C4=C5[C@@H]6C7=C8C9=C%10c%11c(c%12c%13c%14c%11[C@H]%11c%15c%16c%17c%18c%19c%20c%21c%22c%18c%18c%23c-%22c%22c%24c(c4c4c%25c%24c%23c%23c=%25c(c%13c%13c(c%15%14)c%17c%18c%23%13)[C@H]%12[C@H]42)[C@]24C[N+](C)(C)C[C@]52C7=C([C@@H]%21[C@H]%224)[C@H]%20[C@]8(C1)[C@@H]([C@H]9%11)[C@H]%19%16)[C@@H]3[C@@H]%106 169293213 NGNGGBPHDITQSP-BDEUMPCOSA-N 905.072 12.654 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc(OC)c4c(O)c5c(cc34)O[C@@](C)(O)CC5=O)c2c1 199773779 WZCGGWCDSQBTRM-JGCGQSQUSA-N 588.565 5.194 5 1 KKBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)CC1 586926451 PGFKRPGNLVHRKU-UHFFFAOYSA-N 541.673 6.710 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cccc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586952683 LQKJHYMKPHVNIT-SANMLTNESA-N 583.626 5.029 5 1 KKBF C[C@H](SCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586963164 LJUXTTGHDKVNEE-INIZCTEOSA-N 522.582 6.839 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587002303 JPJHEKCLPFXTDE-ALCCZGGFSA-N 580.236 7.390 5 1 KKBF C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587114935 ZTXDGQNGZNPZSW-OAHLLOKOSA-N 558.512 7.210 5 1 KKBF COC(=O)c1cc2nc(-c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)[nH]c2c(F)c1Nc1ccccc1 587267549 MTMDQKBSZFBNEB-UHFFFAOYSA-N 514.517 5.669 5 1 KKBF COc1cc2c3c(c1)O[C@@H](c1ccc(SCc4cccc(C(F)(F)F)c4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587422140 NSEPQCRCAKWXQT-UUOWRZLLSA-N 501.482 6.403 5 1 KKBF COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cc(Cl)ccc1Cl 587617143 BCDZSOWOLXLEJS-UHFFFAOYSA-N 578.386 5.210 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748210 STDSDGCGAGAADD-YHAMSUFESA-N 554.416 6.148 5 1 KKBF CCOc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1Oc1cnn(-c2ccc(C)cc2)c(=O)c1Cl 963222453 KOFGSCJQCRFNMQ-AJCPBJRWSA-N 860.232 8.257 5 1 KKBF C[C@@]1(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222508 KQDLFEAKZARPMK-NDOVKIIASA-N 732.058 6.275 5 1 KKBF CCOC(=O)CC[C@]1(c2ccccc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228719 SYZDXWIHVPLVFV-WLMPYFOXSA-N 711.680 6.065 5 1 KKBF C[C@@]1(c2ccc(Oc3ccccc3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230194 WUOFJNJEMHXFHQ-SCAVLVJOSA-N 687.661 7.525 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)(c2cc([N+](=O)[O-])ccc2C)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380488 LLQACBFNAAIDSS-VBTAUBHQSA-N 578.621 6.221 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCc5ccc6ccccc6c5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772643873 DTDBRBULFYWZFF-NGVUCAHMSA-N 919.453 8.945 5 1 KKBF CC(=O)N(C(C)=O)c1cc(N(C(C)=O)C(C)=O)c(C=Cc2ccccc2)c([N+](=O)[O-])c1C=Cc1ccccc1 2356837486 INTJSDSHKVQTFE-UHFFFAOYSA-N 525.561 5.734 5 1 KKBF CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)NCc1ccc(OC(F)(F)F)cc1 775849 LFIRJYQJGRSCIT-UHFFFAOYSA-N 507.421 5.105 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3n(C)c12 26291892 ZYEVQWGCWRWQIJ-UHFFFAOYSA-N 546.564 5.176 5 1 KKBF Cc1ncsc1/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@H](CO)C5)CNC3=O 28819583 QZXHSAFIECJCJR-PDFOZTTASA-N 504.615 5.703 5 1 KKBF O=c1c2ccccc2c2cc3c4c5c(cc6c7ccccc7c(=O)c7ccc(c8ccc1c2c84)c5c76)OCCO3 38611047 YSQTVHQHQMTBHP-UHFFFAOYSA-N 514.536 7.717 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCN1CCN(C/C=C/c2ccccc2)CC1 49803556 QXADCFRDARLVPG-XNTDXEJSSA-N 539.680 6.025 5 1 KKBF CCc1ccc(/C=C2\SC(=O)N(CCCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1 68244650 FYRKRWPAOFISCX-XHPQRKPJSA-N 614.684 6.464 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4cc(OC)cc(OC)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191013 QUZMFJCSASOVSD-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-] 150383719 WLTAFWKKNBLBHO-UHFFFAOYSA-N 680.891 6.589 5 1 KKBF in-vitro CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]cc(CCN)c4c3)cc2[N+](=O)[O-])CC1 165323316 TZRGVMQLULNTBO-UHFFFAOYSA-N 910.542 7.502 5 1 KKBF Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1 205118599 BUBAUPAIHHUCIV-UHFFFAOYSA-N 891.927 6.623 5 1 KKBF COCCOCCOCCN1C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@H]5%17)[C@H]68 299812946 RUVYRIQIZSSHIP-HHAOXRECSA-N 915.963 14.302 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342555 OCDYHQDOMPOUTM-LXANVCGNSA-N 567.569 7.537 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccccc1Br 587616946 HTXFNRWMQCTCKL-UHFFFAOYSA-N 602.419 5.056 5 1 KKBF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587662218 XTLKWKYCCPVEKM-UHFFFAOYSA-N 550.955 5.554 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cccc1[N+](=O)[O-] 587748996 ZJLDISWIWPVYJL-PWECECGKSA-N 512.379 5.855 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587753902 XBRQWFJIELZEEQ-GTJPDFRWSA-N 504.356 5.858 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CCCC[C@@H]2c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 961752258 VHKQKUDKLQCBPB-NIYFSFCBSA-N 528.631 6.269 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@]2(c3cccc([N+](=O)[O-])c31)c1c(ccc(F)c1F)C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963035765 JDDYOKLIGHZALW-KLFBTDGFSA-N 703.610 6.878 5 1 KKBF Cc1nc2oc3ccccc3c(=O)c2cc1[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072386 ZRCKKKUBEBCOPN-TZNXZYKKSA-N 583.641 5.392 5 1 KKBF COc1ccc([C@@H]2C[C@H]2[C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225778 BCEIMEMLBBRIFJ-QYILLLFISA-N 727.726 7.525 5 1 KKBF CCCCOc1ccc([C@]2(c3ncccc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225861 BQLMOOWPCJGERN-FJOUAFLFSA-N 744.757 7.643 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1[N+](=O)[O-] 1772600585 KIKNOIQFWPCKNF-UHFFFAOYSA-N 603.050 6.827 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C[C@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356560951 KWQSNBIMGYXQMU-CTYZPZIESA-N 867.265 11.250 5 1 KKBF C[N+](C)(CCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49785834 MREXRMPUAWLMNS-UHFFFAOYSA-N 718.983 8.329 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3ccccc3)C2)cc1 73369070 GJOJIEJJEVLOQP-AREMUKBSSA-N 602.585 5.876 5 1 KKBF O=C(O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)CC1 84706755 IQAOXMWFZDNQEX-UHFFFAOYSA-N 682.081 5.700 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F 103218372 PGIZVQRDBPJTKT-JOCHJYFZSA-N 511.579 5.039 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCC(NCCCCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1 138923226 DXKIYWMOVFHTDV-XMMPIXPASA-N 569.754 5.808 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC 169292456 LHXFPSQJODNWEW-RHKHYPKJSA-N 790.914 6.838 5 1 KKBF in-man CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c(Cl)cc12 587078016 FHUPCJUKOWSPLM-SNVBAGLBSA-N 506.740 6.086 5 1 KKBF O=[N+]([O-])c1cc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c2cc1[N+](=O)[O-] 587113292 PASABTVDBAOKKI-UHFFFAOYSA-N 620.367 6.701 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(Br)c(C(F)(F)F)cc4[nH]3)cc2)nc1C(F)(F)F 587117194 AWLUORQWRKNGKT-UHFFFAOYSA-N 534.214 6.183 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587540323 NHBBBTVBZBTXHB-PXDATVDWSA-N 566.364 5.328 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(Oc3ccc(C=O)cc3OC)c2c1 587617779 JWIXTSAVUCOYAN-UHFFFAOYSA-N 608.028 6.819 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587751994 PIGFCBXCLXWUCZ-TZYCHZHYSA-N 511.347 5.686 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943375 YPUZCJBOKBEHIB-QLWHPAMRSA-N 918.848 6.591 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](CCCCC1OCC(C)(C)CO1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621268 IULURVHUTGXVSN-VCTRWQRLSA-N 610.704 6.247 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@H](C(C)(C)[C@H](C[N+](=O)[O-])c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627464 GGQJURVCURFVAB-SGNDLWITSA-N 510.587 5.263 5 1 KKBF COc1ccc2c(c1OC)[C@@](Cc1ccccc1)(C[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674132 MZTKXJNHDHUUPC-AREMUKBSSA-N 514.500 5.136 5 1 KKBF Cc1ccc([C@@]2(c3cc(Cl)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 963217958 FBRWUZUVOVHLNO-SCAVLVJOSA-N 774.997 9.030 5 1 KKBF C[C@]1(c2cc3c(cc2Br)OCCO3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239187 OIPCIXFLBMGQGG-JKFCTSDTSA-N 732.496 6.266 5 1 KKBF O=C(Nc1ccc(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)O)c4ccccc34)cc2)cc1)c1ccc([N+](=O)[O-])cc1 1772576763 REGBFCSOGNZJIS-UHFFFAOYSA-N 567.579 6.166 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=C(C)CO)C1(C)C 2356704763 ICNCFBDQLLMGFK-MQLJMQTJSA-N 719.151 13.817 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208590 FTFAROVABCLMOI-LADGPHEKSA-N 562.793 5.734 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccccc1Br 4214246 BXBBYTDKAGEIFL-GOTSBHOMSA-N 532.391 5.416 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4294902 BXZLIQJQFNBGAI-SVBPBHIXSA-N 543.617 5.002 5 1 KKBF COc1ccc2c(C[N+](C)(C)CCCN3c4ccccc4Sc4ccc(Cl)cc43)cc(=O)oc2c1 13812800 KWKDENFXTSYISJ-UHFFFAOYSA-N 508.063 6.724 5 1 KKBF Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc([N+](=O)[O-])cc2)c1 26818876 LOVQLZWXVWBLPD-XTEPFMGCSA-N 508.622 5.766 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)O[C@@]5(O)C(=O)CC[C@H]4[C@@H]3C 42891946 NXCSWDOMXJOPAY-MUXARHIRSA-N 548.643 6.481 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3 85835862 ZRHORSYKIXQIHX-HHELAGNQSA-N 668.787 7.184 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105122444 RXYNSMMRSVNHBH-UHFFFAOYSA-N 615.735 5.435 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 150530685 OGJTZCZJWZSZBT-PZFYLCKJSA-N 660.643 5.723 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCC[C@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627589 TXHQKABDMABERL-LDKPXFTRSA-O 789.112 10.072 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1)C(C)C 586919609 GUMXBYLPJWUMQP-JVMPTAGMSA-N 681.771 7.589 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586948753 MPOWJQJTFCDOCN-UHFFFAOYSA-N 598.062 5.702 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587139163 YZTGMMLRJYSAHP-LJAQVGFWSA-N 615.615 7.899 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587264018 QEIMXBDNCXSMIA-VIFPVBQESA-N 502.243 5.604 5 1 KKBF CC(C)CCOc1cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2cc1Br 587269669 LQMNUULATIXWDN-UHFFFAOYSA-N 515.408 5.678 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359310 YBQGMZHUCFGCQU-KWLHKINFSA-N 642.638 8.743 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3C(F)(F)F)c(C)c2c1 587619232 CWRGKCPKXGRORB-UHFFFAOYSA-N 584.370 6.642 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693873 KIVKVNUDCAWMFF-SPSFWMDKSA-N 540.216 7.006 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752640 SOKLAMTXNHECHL-NPMABZOXSA-N 502.340 5.706 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12c1ccccc1CC[C@H]2c1cc(Cl)c([N+](=O)[O-])cc1C 962995923 PNKYSWPVHZTQBV-RHBXAEEVSA-N 659.566 7.859 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@H](c2coc3ccc([N+](=O)[O-])cc3c2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033444 GUSGGSKLILUXNY-JOMNFKBKSA-N 624.552 6.329 5 1 KKBF COc1cc2c(cc1OC)[C@](CCNc1ccc(Cl)c([N+](=O)[O-])c1)(c1ccc(Cl)cc1)N(C(=O)c1ccccc1N)CC2 963139671 KNAUMEKMYSFHBX-YTTGMZPUSA-N 621.521 6.945 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ncco2)(C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221075 JYWLZVBYOZMXHW-FOPBOCKXSA-N 654.632 6.281 5 1 KKBF Cc1ccc([C@@]2(c3cccc(I)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963226538 OOLKMLNOPQELPB-AJCPBJRWSA-N 811.585 7.982 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccc(C)cc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772604484 MKRULGWCAWZTOH-MPRBNCHYSA-N 821.349 7.002 5 1 KKBF CO/C(=C\OCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)[C@@H](C)c1ccc(C(C)C)cc1 1857578000 RIGPTQDKTCZRPH-IUBVZFPUSA-N 947.192 16.082 5 1 KKBF O=C(NCc1ccc2c(c1)CCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857766784 DDHQHDXLFMGAFT-UHFFFAOYSA-N 582.457 6.029 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C=C(C)[C@@H](O)CC1(C)C 2356540641 FJHBOVDFOQMZRV-LYDQXETESA-N 568.886 10.403 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccccc1Br 4214846 UCJTXKREXRTADR-FCHUYYIVSA-N 522.827 6.341 5 1 KKBF O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2 13761658 ZXEKESNWSLHQFL-XMMPIXPASA-N 524.595 5.255 5 1 KKBF CCCCN(CCCC)CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27645634 LAIVCLHZAODNGP-KPITYXSVSA-N 600.638 9.374 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529121 AZMYTHBVRWQUGM-ZADIWHOSSA-N 546.711 6.169 5 1 KKBF CC1=CC=CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 40164406 HBHHQQIZEXNSHZ-OGCKUXJVSA-N 550.871 11.209 5 1 KKBF endogenous,in-man CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccccc2Cl)N1 102260796 QQWKTAMMVBMVAV-HSZRJFAPSA-N 510.978 6.234 5 1 KKBF CSc1ccc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 103171711 KRPRZNKUHCQEFZ-XMMPIXPASA-N 517.592 6.704 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCCc3ccccc3)c2cc1OC 105150494 KCVIIQZFJNPNPG-UHFFFAOYSA-N 542.640 5.317 5 1 KKBF Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12 150344387 BNBDPYUSBJEPGX-UUWRZZSWSA-N 887.053 8.724 5 1 KKBF in-vitro CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 150628272 ZVSVCQRFPGISBM-BLQXPIHCSA-N 672.727 5.857 5 1 KKBF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)OC)C[C@H]([N+](C)(C)C)[C@H]2O)CC=C1C 255222109 JZEDITNLXJTBBV-DKJZTCPOSA-N 530.770 5.233 5 1 KKBF C[N@@+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1 261139894 MWLALRQZBOOMRW-JUPNEIPRSA-O 635.807 5.307 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C/C1=C(C)C[C@H](O)CC1(C)C 263637459 NBZANZVJRKXVBH-MHDDDWAVSA-N 552.887 11.433 5 1 KKBF C[C@@H]1C=C[C@H](COC(=O)CCC(=O)O)[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@@]513 299807660 GEUSMIQOELNUTK-NQBTUFRCSA-N 920.894 16.586 5 1 KKBF O=C(O)c1cc2[nH]c(/C(=C/c3ccc(F)cc3)c3cccs3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587163014 FLLGIAKLMULIJM-BRJLIKDPSA-N 574.589 7.634 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587222720 ZMVCFCAEFUFLIT-NRFANRHFSA-N 511.582 5.749 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4ccccc4-c4cc(O)c5c6c(O)cc7c8ccccc8c(=O)c8ccc(c9ccc1c4c95)c6c87)[C@@H](C2)C3=O 587448222 AYLJSJFALPKMMW-ZHUQPBLSSA-N 648.670 8.933 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587697526 WKVQMJWJXOENCL-OYLFLEFRSA-N 503.799 6.593 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747138 MGEXLGQCCYPHDD-ODCWNRFASA-N 513.407 7.210 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 961752926 WOYDCSICZAIHKQ-HHHXNRCGSA-N 519.573 6.767 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc([N+](=O)[O-])cc1)(c1ncc(C(F)(F)F)cc1Cl)N(C)[C@@H](C)C2 962571927 PFCWADZJIXNEHN-LFPIHBKWSA-N 521.923 5.848 5 1 KKBF Cc1c([C@]2(c3ccc(Cl)c(Cl)c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)oc2ccc([N+](=O)[O-])cc12 963154205 XHYDTWVATSWKKA-CCLHPLFOSA-N 604.468 6.951 5 1 KKBF Cc1cccc2c1[C@](c1ccc([N+](=O)[O-])cc1)(c1ccc(Br)s1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905064 VCGRSORQXVKBCC-HRFSGMKKSA-N 587.492 6.656 5 1 KKBF O=[N+]([O-])c1cccc(N=c2nc(NC3=NC(c4ccccc4O)=C[C@@H](c4ccccc4[N+](=O)[O-])S3)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)c1 1857597907 RPKCGVRDAPIUQJ-MHZLTWQESA-N 678.647 5.930 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356471271 MUCOHWBULSBLLZ-JFELMFBKSA-N 731.027 8.536 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356771505 ZHJIWERYMKQKHH-HUMBXWQXSA-N 715.028 9.401 5 1 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023035 LFGHUEDFJXWXOR-ZPGRZCPFSA-N 718.896 5.714 5 3 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccccc1Br 4153445 COLMRTKUWNXRHI-LADGPHEKSA-N 558.816 5.818 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4208592 JNJAZQUCTYOIES-ILBGXUMGSA-N 578.836 6.023 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 5889647 JCHKLFCNHHFXFB-UKZNEFOGSA-O 607.966 7.115 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C(C(C)C)=N1 26470958 YHXKSWSHBCAQFR-BHVANESWSA-N 662.787 8.224 5 1 KKBF C[N+](C)(C)[C@H]1CCCC[C@@H]1O[P@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 28712530 FEEZDQROQYKQDT-HCKOMFQSSA-O 524.747 8.031 5 1 KKBF C[N+](C)(CCC[N+](C)(C)CCn1c2ccccc2c2nc3ccccc3nc21)CCn1c2ccccc2c2nc3ccccc3nc21 49889052 ZQUORQIOPZJUIM-UHFFFAOYSA-N 622.821 7.032 5 1 KKBF O=C(O)CN(CC(=O)O)Cc1cccc(-c2cc(-c3c4ccccc4cc4ccccc34)cc(-c3cccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1 87496439 OOFLZRMKTMLSMH-UHFFFAOYSA-N 699.720 5.121 5 1 KKBF in-vitro O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1 96906309 OLGABMSPGJJPDS-GDLZYMKVSA-N 503.537 6.942 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961359 TVJDOLAAALOBHS-HSZRJFAPSA-N 550.706 5.757 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCCc3ccc(F)cc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190363 RFFRRLOECUYNJM-UHFFFAOYSA-N 566.445 7.943 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(C(C)(C)C)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190717 ZFTDJVVLRQEVGP-UHFFFAOYSA-N 581.698 7.769 5 1 KKBF O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2C=C4)C=C3)cc1 150583828 AHDQABFOBWBFBQ-UHFFFAOYSA-N 952.060 9.044 5 1 KKBF CN(C)CCCc1ccccc1Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1 165342487 YOKPFNMXROIGQN-UHFFFAOYSA-N 881.496 8.481 5 1 KKBF CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C 169488105 GVEAYVLWDAFXET-VFXNOVFISA-N 572.875 6.111 5 1 KKBF CC(C)=CCC[C@@H](C)CCC/C(C)=C/C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(\C)CCC[C@@H](C)CCC=C(C)C 238770467 GMJBUMYIDFXVIA-WBOQPCFOSA-N 544.952 13.546 5 1 KKBF COc1ccc([C@@H]2[C@H](c3ccccc3)N[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 253921161 SQZLNIAJCUCCDV-UGCMOBBOSA-N 621.646 5.330 5 1 KKBF COc1ccc(N2C(=O)[C@H]3[C@@H](c4c5ccccc5c(C)c5ccccc45)N(Cc4ccc(CC(N)=O)cc4)O[C@H]3C2=O)cc1 254092356 HCYWFEUHLIXYRJ-LBFZIJHGSA-N 585.660 5.385 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299807541 SORXNHUWQSFGBC-RXXRHBQVSA-O 772.872 5.269 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586965170 GCFOMGYLZREFOM-UHFFFAOYSA-N 676.110 7.690 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(C(F)(F)F)cc3I)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587178928 OSMMGRAZVVHMJQ-UHFFFAOYSA-N 642.327 7.135 5 1 KKBF CCc1ccc(O)c(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)c2ccc(Cl)cc2)c1 587617379 DUYJASUZJDICNN-UHFFFAOYSA-N 606.056 6.705 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587682351 LKFSDBLLFZOJFN-IFHZELBCSA-N 794.178 7.067 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587745116 GINYRCPLLITHGZ-XRHLQHRESA-N 535.417 5.876 5 1 KKBF O=C(CCc1ccccc1)c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587953571 MMPCFCQTYLNHTH-UHFFFAOYSA-N 504.498 5.660 5 1 KKBF Cn1ccnc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187092 LMEHTGOVOQWTMB-QPQHGXMVSA-N 625.037 6.127 5 1 KKBF CC1=C(C[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)CCC1 963225604 ANUGDBPDCKESCA-YTMVLYRLSA-N 641.677 7.427 5 1 KKBF Cc1cccnc1[C@]1(c2ccc([N+](=O)[O-])cc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963916668 UKZWEHCHPPUHPD-LJAQVGFWSA-N 556.026 5.732 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cc(OC)c(O)c(OC)c1)C1=C(COC1=O)N3 1772646291 WETSFPQEEQDPRF-AREMUKBSSA-N 559.571 5.119 5 1 KKBF N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 1857537134 UKRUEJDKWGJDLY-HKBQPEDESA-N 628.751 5.960 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccnc1 1857650931 SMMOVTLHWLZLTP-HKBQPEDESA-N 671.131 5.735 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@H]1O)[C@]35O 2356370633 SHTALIOHEZAKBU-AKGXLBPWSA-N 907.073 6.403 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@@H]1O)[C@]35O 2356370635 SHTALIOHEZAKBU-MYAUPPGWSA-N 907.073 6.403 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356490767 VJHXSZGYVIKVEU-SNKAERKNSA-N 747.026 7.509 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5sc(=O)cnc5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 2356592563 CIKJBUUPPXVFDE-JOJPFNOQSA-N 766.866 5.018 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)CCCC1(C)C 2356750856 IVPWRMHMUUULLX-BHVANESWSA-N 554.903 11.801 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356834089 JZJGPIHZAQJIQQ-GFRMNTFZSA-N 845.226 13.969 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@H]21 2356856787 SDJIOKQVFNJKJT-XQKJXHOISA-N 746.133 10.212 5 1 KKBF COC(=O)c1c(NCc2ccc(C(=O)O)cc2)ccc([N+](=O)[O-])c1N1CCN(c2cccc(C(F)(F)F)c2)CC1 27862482 WNCXMTITEWBBGK-UHFFFAOYSA-N 558.513 5.037 5 1 KKBF CC/N=c1/cc2oc3cc(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058346 JHYYARRRADBDBB-QAVZPZIDSA-N 502.615 5.803 5 1 KKBF O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 49938385 AEZJPJAVMUUMLW-FHPVIJFVSA-N 691.829 7.246 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(NC(=O)c5ccc([N+](=O)[O-])cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 95547482 KDBNGFSLVSBWRR-PXOOTQBRSA-N 788.722 6.530 5 1 KKBF CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4[N+](=O)[O-])c3)c2)CC1 95606281 BEUUFEHYIXAHOU-UHFFFAOYSA-N 819.848 8.763 5 1 KKBF CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=CCC(C(=O)OC)=C(C(=O)OC)[C@@]15CC)c(CC)c4CC)C(=O)C3(CC)CC 150550172 OJJPNQOIIGFOGJ-WBCKFURZSA-N 690.885 8.611 5 1 KKBF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NCCCN4CCN(CCCN(Cc5ccc([N+](=O)[O-])cc5)Cc5ccc([N+](=O)[O-])cc5)CC4)CC[C@]23C)C1(C)C 150551830 JTKKIUPDNDPSDC-FDANJMOUSA-N 951.307 10.609 5 1 KKBF CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5[C@@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4[C@@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)C(C)=C3CCC(=O)O 163149401 XWLXUFRSYMFDLQ-AWSIMMLFSA-N 951.042 9.658 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165355618 JNCAGCMUBAPEGX-UHFFFAOYSA-N 862.877 9.437 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c-5c(O)c4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 169686783 MWQFHZIONBAUHD-UWJYYQICSA-N 592.696 7.510 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@@]61CC(=O)c2ccc3c(c2O1)CCCC3 587529034 IAZFWAVCOSKKKR-WBCKFURZSA-N 692.676 6.977 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1 587576346 OAMWPGQQJHPAGH-UHSQPCAPSA-N 513.502 5.899 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1[N+](=O)[O-] 587577979 VFZTWANSCGONKO-ABYGYWHVSA-N 510.502 5.738 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])cc1 587748571 VSLWMXCBZUHXPH-NPMABZOXSA-N 515.335 5.699 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1[N+](=O)[O-] 587749110 XBVLNMYANIJUQO-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587790767 GJLPXEHYOROGEE-AYQRIRACSA-N 800.677 9.400 5 1 KKBF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@@]2(C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[C@@]1(C)C(=O)O 963229302 UKIZBOWNCWBFKP-CDTJEKADSA-N 988.144 10.948 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cc([N+](=O)[O-])ccc1N)(c1ccccc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795436 FNQIUFDCTLPZET-XIFFEERXSA-N 594.599 5.374 5 1 KKBF COc1cc(-c2nc([C@H](c3c[nH]c4ccccc34)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc3c2[nH]c2ccccc23)cc(OC)c1OC 1857632661 MLYRIZORTLGHTC-UUWRZZSWSA-N 623.669 8.460 5 1 KKBF CCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CCC(=O)O)CCC(=O)O)[C@@H]3C 1857768045 RFDICYJBTWUXFV-LNBJVWSJSA-N 737.898 7.944 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4077445 ANRJQJLLOVPYIQ-ZNLUXHQJSA-N 549.411 5.119 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209958 VNJDHHPXURTIAL-RBBKRZOGSA-N 554.308 6.208 5 1 KKBF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 27525136 MKJBPNDMVHMFKS-AOMVISBZSA-N 524.573 6.660 5 1 KKBF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742426 OUOHRLUFFWPQAV-LOSJGSFVSA-N 590.485 5.877 5 1 KKBF CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1 53206571 NERIOWKHAYAGPO-UHFFFAOYSA-N 571.472 5.384 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 72149346 PEMLOAZIEHNPRT-GXAKXRHMSA-N 639.704 7.989 5 1 KKBF CSCC[C@@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 84732711 SNWZKDXHMGQTCJ-CPAAIMDTSA-N 584.654 5.757 5 1 KKBF Oc1nc(=S)c2cc3c(=S)nc(O)n(CCC(c4ccccc4)(c4ccccc4)c4ccccc4)c3nc2n1CCC(c1ccccc1)(c1ccccc1)c1ccccc1 95550198 JKLHFTRQNITSJV-UHFFFAOYSA-N 820.056 11.501 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)C1 103197320 ITAUOUHHUSLTMR-COPRSSIGSA-N 629.791 6.072 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 105162947 LRQMCEIVUXWBLI-UHFFFAOYSA-N 539.489 5.794 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@H]1C2(C)C 105190678 ZZJZBSZPMNOWPA-PKJNMOSASA-N 580.541 8.632 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 164099980 BHFMYCOBYJJZHW-UHFFFAOYSA-N 637.645 6.604 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccnc(NC(=O)OC(C)(C)C)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165305193 DBBMYXWWABGMCZ-UHFFFAOYSA-N 944.552 9.526 5 1 KKBF C=Cc1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6[nH]c(cc1[nH]2)c(C)c6CC)nc4-5)[C@@H](CCC(=O)NCCNC(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C 169727596 LJKVBHFNJWVITF-UVMMSNCQSA-N 933.895 11.005 5 1 KKBF Cn1cnc2cc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)ccc21 204662463 BMTAZHFNFVYYBP-UHFFFAOYSA-N 879.440 7.169 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299818374 QGWJKCPXMQKGGF-NJRMYEKZSA-O 786.899 5.577 5 1 KKBF CC(C)=CCC[C@H](c1nc2cccc([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586904472 UKCRUBRSUOYULB-USMKDIOHSA-N 573.822 9.411 5 1 KKBF FC(F)(F)c1cc(-c2cccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2)cc(C(F)(F)F)c1 587110698 AFFBSPZWZBLASJ-UHFFFAOYSA-N 508.425 8.031 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)cc([N+](=O)[O-])c1 587136256 XYYJMDPVZSSLKZ-UHFFFAOYSA-N 505.141 6.778 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3nnc(-c4cc(F)ccc4Br)o3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587157940 QAXVZPTZHDTBPX-UHFFFAOYSA-N 641.409 6.582 5 1 KKBF Cc1cc(Br)cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173093 UYFNYXBKERIHSL-UHFFFAOYSA-N 773.638 9.067 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c12 587264586 ILNREUWOIGPEDC-UHFFFAOYSA-N 547.510 5.369 5 1 KKBF O=C1CCCC(=O)C1[C@@]1(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475557 OHOSTNMBLNJRTJ-GERKYKROSA-N 699.638 6.451 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(OCC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 962985172 BHEGFCIUBOQYSD-DHUJRADRSA-N 659.091 6.283 5 1 KKBF C[C@@]1(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963068655 GFORYLKVNSLYTK-PILPWRDFSA-N 802.695 9.028 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C(=O)O)(c2ccc3c(c2)oc2ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214767 MFUWCXOIPDPHMI-HTOJEEBVSA-N 715.627 6.697 5 1 KKBF Cc1nc(SCc2c(Cl)cccc2Cl)ncc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228872 FEXKGSXWPCWSDP-PLGUFQJHSA-N 802.649 8.430 5 1 KKBF CO[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(C)(C)O 2356521417 XCMALDFBCVFQOU-KDXMTYKHSA-N 582.913 11.368 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O 2356583149 LIHYAHCZKCBCHN-XAUXIMRPSA-N 731.027 8.702 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4274570 XXJWMIZTSCYBPU-JWQCQUIFSA-N 518.010 5.638 5 1 KKBF CCOc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 26576813 UGDBOJPMQKHDTD-XIFFEERXSA-N 597.716 6.616 5 1 KKBF O=[N+]([O-])c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc([N+](=O)[O-])cc2)cc1 27899069 AGZMQFHXEWQEDZ-UHFFFAOYSA-N 612.860 7.023 5 1 KKBF CCC(=O)N1CCN(c2ccc(-n3c(=O)c(C)cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 64549530 BTUUFMWSTSOSTK-UHFFFAOYSA-N 621.663 7.140 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC 104321872 CDTZFBSONWAQCS-LADGPHEKSA-N 603.628 5.555 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N(C)CCc4ccc(OC)c(OC)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191120 HXQYNKYZLBGJLD-UHFFFAOYSA-N 583.670 6.547 5 1 KKBF CC1=NC(C)=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1P1(=O)OCC(C)(C)CO1 169729261 YDJXRHCTKNMBAT-AJQTZOPKSA-N 631.666 7.312 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@H]3[C@@H](OC)C=C[C@H]4[C@H]2C6)cc1OC 195107395 PHTSSJIUGXZGBZ-IHMRFNLLSA-N 869.153 8.355 5 1 KKBF O=C(Nc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1)c1ccc(Br)cc1 586984031 MKXAJFUCRPBVQU-UHFFFAOYSA-N 646.453 7.527 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cnc(Cc4ccccc4)s3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587020644 ABVYNQSTXBKKEN-UHFFFAOYSA-N 545.576 6.559 5 1 KKBF NC[C@H](Cc1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587070012 OKEAGPUFVUXKHO-INIZCTEOSA-N 539.975 5.783 5 1 KKBF FC(F)(F)Oc1ccc(/C=C\c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c3cc(Br)ccc3n2)cc1 587121500 ASKRSNKYABAOCP-UITAMQMPSA-N 612.409 8.706 5 1 KKBF CCOC(=O)c1c(-c2ccc(OCC)c(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618368 OZNRYARLOVSFDA-UHFFFAOYSA-N 574.011 5.781 5 1 KKBF CC(C)(C)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 587648808 LVEAOEXMHIPXAD-UHFFFAOYSA-N 587.764 8.231 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCc1ccccc1 587743660 BECCRIZMLVGDIJ-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587747656 PCVCRPOXEKGRSQ-MQNRADLISA-N 507.363 5.973 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587748118 SLPHUJQDPFMXNZ-YHAMSUFESA-N 563.468 5.351 5 1 KKBF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587752940 UQYVEQGXFUTIAL-WZQKQDCOSA-N 508.391 6.431 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587841722 CFRLPKXSSDEJOZ-YHAMSUFESA-N 551.441 6.264 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962570273 KVNCJPXRNBXSDQ-OQBISYOISA-N 675.719 6.314 5 1 KKBF CCc1ccc([C@@]2(C[C@H](C)CC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227710 DPIHPWPABXTPCY-ONQDKBQASA-N 709.708 6.776 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963807254 JPAGBCUBOWGUSO-OIVXELCOSA-N 661.711 6.352 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Cl)ccc6n2c5c31)C(=O)NC4 1857563802 WIJHTZQUAHRRNT-LIGDEFGWSA-N 699.236 8.529 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc2c(c1)OCCO2)CC(=O)N3 1857756976 AZSJRPBTPBRRPX-INIZCTEOSA-N 501.535 5.273 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356725902 BSWLTLQDCPLUPH-RDHNGWOISA-N 731.027 8.372 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356852272 QOSQDJPMXJEBDY-JJWFPJAMSA-N 771.059 12.084 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4050708 DSZPESPBDUNYEW-AOYPEHQESA-N 501.539 5.029 5 1 KKBF CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O 27196679 IKRBHWQIBMCLFI-LQFQNGICSA-N 676.985 5.945 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(OC)cc1 28654224 ZJFXFHQQKHRIAW-CLJLJLNGSA-N 542.013 6.144 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCCCNCCCCNCCCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12 29208401 IJJYCBNEGZQZJX-UHFFFAOYSA-N 670.862 6.176 5 1 KKBF Cc1onc(-c2c3ccccc3c(Cl)c3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 44360902 LSOMZULPWLNJAI-UHFFFAOYSA-N 544.055 5.882 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85744647 YLUSVJDFTAATNS-QGPKJMDSSA-N 600.884 8.970 5 1 KKBF in-man COc1c(O)ccc2c1ccc1c(-c3c(O)cc(OC)c4c3ccc3c(OC)c(O)ccc34)c(O)cc(OC)c12 86021278 PHYSWDUDIPIMOO-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 100735946 JRHJXXLCNATYLS-UHHADXIDSA-N 584.885 9.615 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccc(Cl)cc2)N1 102265424 FHJICPONNNWMGX-QHCPKHFHSA-N 510.978 6.234 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2ccccc2F)c([N+](=O)[O-])cc1OC 104325515 SEIGYNGYIUBWLN-UHFFFAOYSA-N 613.598 6.591 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)c4cccc(C)c4[N+](=O)[O-])C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105132528 GCTNRYXJXYKCOP-FQEVSTJZSA-N 610.593 5.503 5 1 KKBF O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@H](c2cccc([N+](=O)[O-])c2)C1 150590691 GIIIAQKGEXSOHH-MHZLTWQESA-N 657.472 5.835 5 1 KKBF CCC1=NC(CCCCOC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716135 NSXUBFCOCMDGJL-ZPGRZCPFSA-N 679.862 6.304 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 211329037 DVYWYLGUYGYLRO-APGVRMINSA-N 828.138 6.667 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 255221640 JRHJXXLCNATYLS-BVBCMOFWSA-N 584.885 9.615 5 1 KKBF C/C=C1/c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 263621033 SFKCKJXMIAKQMY-NPXIWNGVSA-N 887.219 13.390 5 1 KKBF in-vitro CCOC(=O)CNc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587225713 RVVIWCUOBABGEA-UHFFFAOYSA-N 549.539 5.487 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3cc(Cl)ccc3Cl)c2c1 587617236 CEERXSYNLVYMMV-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587718220 YWCCZTJVSLXANY-YTEVENLXSA-N 525.296 6.931 5 1 KKBF CCN(CC)c1ccc2cc(C(=O)c3ccc(N4CCN(C(=O)c5ccc([N+](=O)[O-])c([N+](=O)[O-])c5)CC4)cc3)oc2c1 653916393 NXWSOGXOCWWCRX-UHFFFAOYSA-N 571.590 5.289 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O 936069794 IKOGZSUEGBDVQU-YRGMBBFFSA-N 554.903 12.133 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2cnccc2[C@@H](c2ccc3cccnc3c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 962569319 JZLBLOZYCDNKSP-DGPALRBDSA-N 572.577 5.888 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963185299 BJOXBAXQLAZFTG-MWTRTKDXSA-N 581.887 6.055 5 1 KKBF COc1ccccc1[C@@]1(c2oc3cccnc3c2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215641 MPKZHMONBDVWFW-IMSFFZSHSA-N 743.685 6.493 5 1 KKBF COc1cc(OC)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 963236356 MHTPAFBZHIAZQB-SVEHJYQDSA-N 676.034 6.229 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]1(CCNc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 963685964 JJZGOFRROUDPSX-YFTHYISFSA-N 672.738 6.246 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12 1772602691 STBGFQIPPYKOMG-XIFFEERXSA-N 806.522 8.180 5 1 KKBF CCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(OC)cc1 1772635679 NSTYPBJWXZMOPL-UHFFFAOYSA-N 524.539 7.385 5 1 KKBF CCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857545445 MFHFORSLECEOLZ-WBWMCNGVSA-N 707.872 7.716 5 1 KKBF CCOP(=O)(OCC)[C@H](NCCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857582333 NZGGJYOSSMXEOX-LJAQVGFWSA-O 547.741 7.508 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356688168 QOPRSMDTRDMBNK-FOYYQAIFSA-N 568.886 10.547 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 21992076 IEQUDZMRAGKBCG-BGTQWXJCSA-N 505.571 5.051 5 3 KKBF investigational COc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3c(Cl)cccc3Cl)[C@@H]2C(=O)Nc2c(C)cccc2C)cc1 205862868 BFWIUDAQLKWUBN-HKBQPEDESA-N 616.501 7.488 5 3 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4274850 PJQNQQLWAGIEEW-YADHBBJMSA-N 527.927 6.477 5 1 KKBF N=C(c1cc(Cl)cc(Cl)c1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 14969170 LKYNVABNVVFAKL-UHFFFAOYSA-N 584.652 6.544 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85561301 NCCFWEYCQVRLBU-DVXXIGPCSA-O 855.171 12.905 5 1 KKBF endogenous,in-man C1=C2C[N+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N+]4(Cc5ccccc5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 95583300 IXWVDIIFVCHSRO-BYIFANINSA-N 767.030 7.697 5 1 KKBF CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 95587180 HEOYWZWTXQHJHW-UHFFFAOYSA-N 664.928 8.679 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)(C)O 102192404 QWBRVLJPJJNHCQ-SDTALWBMSA-N 572.918 11.328 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175479 FNONUZDOLVEYOV-WRGFRKCQSA-N 545.640 5.482 5 1 KKBF O=C1[C@H]2[C@H](C(=O)N1CCCCN1CCN(CCc3ccccc3C(F)(F)F)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 150558575 ZYOAMSLRSHSDJD-LIJNUWLQSA-N 791.914 8.422 5 1 KKBF CCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165378673 GWZMWOMJLQOCBU-UHFFFAOYSA-N 875.920 9.495 5 1 KKBF COC(=O)c1c(Sc2c(O)cc3oc4cc(C)cc(O)c4c(=O)c3c2C(=O)OC)c(O)cc2oc3cc(C)cc(O)c3c(=O)c12 299833771 IOGVVQBWHVFMKJ-UHFFFAOYSA-N 630.583 5.369 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)ccc4[nH]3)cc2)nc1C(F)(F)F 587117126 ACIVCGKJOHXHFB-UHFFFAOYSA-N 610.496 6.221 5 1 KKBF O=S(=O)(Nc1ccc(I)cc1)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Cl 587185943 PNBUUAKESQFLJJ-UHFFFAOYSA-N 611.852 6.385 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612435 VMQQYNDYJPRPSN-IOPIWRGFSA-N 626.620 8.207 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587732866 KLLNQYMWVGNLSY-LFPIHBKWSA-N 503.343 6.012 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1 587859211 CXDPXVSOZQPHGB-UHFFFAOYSA-N 512.349 6.431 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587937053 MUOVXNOJSJEWPL-YBQCCVQYSA-N 902.830 5.329 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 936069871 ORAKUVXRZWMARG-YHMCRHLSSA-N 552.887 11.433 5 1 KKBF in-vitro Nc1noc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc12 963216775 CFNXNJVBXDZIRQ-RPLLCQBOSA-N 637.561 5.282 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCC2OCCCO2)(c2ccc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236082 MGTLCFRYNXIBLW-FJOUAFLFSA-N 745.741 7.409 5 1 KKBF COc1ccc(-c2cc3cc(C(c4c[nH]c5ccc([N+](=O)[O-])cc45)c4c[nH]c5ccc([N+](=O)[O-])cc45)cc(C(C)(C)C)c3oc2=O)cc1OC 1772615515 HPGAIKOEHFVADV-UHFFFAOYSA-N 672.694 8.734 5 1 KKBF COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857618755 KENGSUDQUORMPW-RFAWQRTRSA-N 585.697 6.390 5 1 KKBF COc1ccc(-c2cc3cc(C(c4c[nH]c5ccc([N+](=O)[O-])cc45)c4c[nH]c5ccc([N+](=O)[O-])cc45)cc(C)c3oc2=O)cc1 1857744068 KEEBCWHDFABAMC-UHFFFAOYSA-N 600.587 7.736 5 1 KKBF O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2cccc(Cl)c2)=NN1c1ccc(Br)cc1 38140551 HLQJZEGPOKFANF-FYYLOGMGSA-N 569.799 5.366 5 3 KKBF aggregator COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 2481579 DTFUKAKZTCOPLO-UHFFFAOYSA-N 577.899 6.416 5 1 KKBF C[N+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49792796 MRILNLAGSIYBMM-ABWAZJKNSA-N 699.036 10.342 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@@H](C)C4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198594 SMQJBJAABNMZEL-HDICACEKSA-N 531.638 6.342 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCN(C6CC6)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165237411 NBTDHGQMLZLPCZ-WJOKGBTCSA-N 889.907 8.224 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4[nH]cc(Cl)c34)cc2[N+](=O)[O-])CC1 165274731 ADRFGJHSZXQOHH-UHFFFAOYSA-N 901.918 8.654 5 1 KKBF C[N+](C)(CCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318430 GXZYKYHFRWBGGK-UHFFFAOYSA-N 632.049 7.936 5 1 KKBF CCOCCO[C@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](C)OCCOCC)c(C)c4CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c3C 253636518 MQPJVTJRDGCRGX-LQFQNGICSA-N 883.192 6.897 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c(Br)cnc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1 587035865 VCQDSMFIMFNLRP-UHFFFAOYSA-N 518.805 6.710 5 1 KKBF FC(F)(F)c1cccc(-n2c(SCc3nc4c5cccnc5c5ncccc5c4[nH]3)nnc2-c2ccccc2Br)c1 587112112 IMEHNNTUPHACED-UHFFFAOYSA-N 632.469 7.981 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c2o1 587186814 VHCNTWHWZUPGKB-UHFFFAOYSA-N 560.121 5.478 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(N3CCN(C)CC3)c2c1 587618448 QFRMDTRXRFCQIM-UHFFFAOYSA-N 600.495 5.067 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2c1 587618734 SWCRTVAYKJCQEH-UHFFFAOYSA-N 602.883 8.180 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587678948 DMMXLCRIYVNGOU-HYORBCNSSA-N 513.578 5.175 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1 587750409 HZXJGQARCUUWMY-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587863148 DBDTZRDTPPXWLC-UHFFFAOYSA-N 552.918 5.929 5 1 KKBF COc1cccc(C2(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CCCC2)c1 587933373 MWSCZLKRSMAOLQ-UHFFFAOYSA-N 546.579 6.714 5 1 KKBF O=[N+]([O-])c1ccc(-c2cn([C@@H](CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 653874628 RPULAHVKDYIHCF-DEOSSOPVSA-N 501.637 5.859 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069838 AOPPEYCPJLSBEA-PZUGPCPSSA-N 883.308 13.338 5 1 KKBF in-vitro CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O 936069885 YNIWMLHSONPLJN-GRRHRDAHSA-N 759.081 9.844 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc3ncccc3c2[N+](=O)[O-])N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962720861 VONFKRONQYGYJJ-TWJUONSBSA-N 663.681 6.349 5 1 KKBF CC1(C)COC(CCCC[C@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)OC1 963220101 VLRVMMXHVZZLLK-GCBNJDDTSA-N 830.685 8.435 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(c3ccc(-c4ccccc4)cc3)c3ccc([N+](=O)[O-])cc3)nc(Cl)nc21 963927834 GJCZRIXRFXSSPX-PGUFJCEWSA-N 617.109 7.696 5 1 KKBF C[C@@H](OC(=O)c1cccnc1)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C 1772646154 OZNISMDBXGIPAO-JDLYMNTESA-N 792.882 6.319 5 1 KKBF C[N+]1(CCCCN2CCOCC2)CCN(CCCCn2c3ccc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)cc3c3cc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)ccc32)CC1 1857538543 QZFZJDHULIGXCT-UHFFFAOYSA-N 866.148 7.209 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)C 2356817819 DNPRIYMVZCTVPK-OYCAULIZSA-N 799.113 12.584 5 1 KKBF CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC 28566552 CERHXXKCXYCECR-UHFFFAOYSA-N 707.358 16.003 5 1 KKBF CN(C[C@](C)(CCN1CC[C@@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 38152401 VVBADJZHQGVACD-FLIPHLSNSA-N 620.772 5.296 5 1 KKBF Cn1cncc1[C@@](O)(c1ccc(C(=O)OC(C)(C)C)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 40873427 VUVCBBFCFAFDDQ-PMERELPUSA-N 525.561 5.981 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558774 KASIRUNIOLLCQR-GHZUFWHMSA-O 805.111 12.016 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85558995 WZLXKZRHVGVNTE-NYMMKBANSA-O 807.127 12.240 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccccc2Cl)cc1 96913972 XEVZYBZFXPEUBH-UHFFFAOYSA-N 522.764 5.176 5 1 KKBF O=C(NCc1ccccc1Cl)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105164028 PDWNNHYCUJFRIY-UHFFFAOYSA-N 541.917 6.266 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150621653 RSNPRYCRSBOTQC-RMUZACSGSA-N 732.779 5.874 5 1 KKBF CN(C)Cc1ccccc1Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1 165400973 XMVCYDCKJFMKJV-UHFFFAOYSA-N 853.442 8.049 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccc(F)cc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169297543 SPVLXLKDUQTNJT-GRPYAHQMSA-N 579.584 5.452 5 1 KKBF COc1cc2c(c3oc4ccc(Br)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195434600 DMUQKSJFJCWSDW-BNAGAOJLSA-N 781.649 6.628 5 1 KKBF Cc1cc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1Br 586978267 ZQAIBDAZVCRVMB-UHFFFAOYSA-N 555.384 6.507 5 1 KKBF O=C(O)c1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587080905 HEDNOEFIMUYONT-UHFFFAOYSA-N 599.990 6.875 5 1 KKBF Cc1c(Br)cnc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587172917 QEVJWFBMKDZJET-UHFFFAOYSA-N 774.626 8.462 5 1 KKBF CCc1c(-c2cn(CC(=O)O)c3ccccc23)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620515 DWSDKGJJXZIYLL-UHFFFAOYSA-N 548.577 5.154 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCC3)c(NC(=O)OC(C)(C)C)c2c1 587620791 GKCNERHBLPHWQQ-UHFFFAOYSA-N 516.576 5.500 5 1 KKBF Cc1nn(C)c2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c12 587661584 RHWIDGZMKRMODV-UHFFFAOYSA-N 534.507 5.056 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663549 KNOCKVXFNALJMA-OAQYLSRUSA-N 558.635 6.192 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587745939 IMUXUOURAZFLML-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF O=[N+]([O-])c1ccc(N2CCN(CC[C@]3(c4ccc(Cl)cc4)c4cccc(F)c4CCN3[C@H]3CCSC3)CC2)cc1 962719158 VINKJUAJOOFAHS-DHIFEGFHSA-N 581.157 6.207 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963155307 ZCHIFGKVLJNMPZ-HVIPQOSHSA-N 574.699 6.673 5 1 KKBF COCCOCCOC[C@@H]1N(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c=%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%11c%11c%10c%18c%20c%11c%10c%19c%14c%16c%10%12)[C@@H]2[C@@H]9[C@]713)[C@@H]4[C@@H]5%17)[C@@H]68 1772603952 LTUQVUWJKFUJOU-QANLDYBOSA-N 915.963 13.920 5 1 KKBF COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1ccccc1OC(F)(F)F 1857538479 DCIJDSJMKRRCBD-UHFFFAOYSA-N 548.493 5.887 5 1 KKBF O=C1Nc2ccc(Br)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(Br)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857546934 VUTYKWHBPFMRKI-SKTIGWRFSA-N 674.349 6.690 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356477388 UWZLPMMHZRFPKY-ZXHCZCKASA-N 600.884 8.478 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc12 26469731 ZRELUWPEHVDELO-UHFFFAOYSA-N 707.878 9.295 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)c1ccccc1 26474656 NAYWWBULWPPHFW-SSEXGKCCSA-N 570.646 6.439 5 1 KKBF Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742602 SBFZQSOXHKJLJS-DQEYMECFSA-N 574.486 6.177 5 1 KKBF CCCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O 29306651 CMAAJKFJPMUHEN-ZTALTGERSA-N 671.885 7.722 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2 49807655 APBFBLUUWLQIQX-UHFFFAOYSA-N 515.542 5.234 5 1 KKBF in-vivo Cc1c2cnccc2c(C)c2c1c1ccccc1n2CC(=O)NCCCCCCNC(=O)C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 72113991 JEWBWPLWZHOSLE-RGYKMNPYSA-N 714.951 8.135 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95571657 HCHMYXCGFDOJKR-KJFHWCLQSA-N 559.592 7.026 5 1 KKBF COc1cc(N[C@H](C)CCCN[C@H](c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c2nnnn2C(C)(C)C)c2ncccc2c1 95590994 ZRUBUTBWUZCZQI-YETRJBRWSA-N 670.775 5.027 5 1 KKBF C[N+](C)(CCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318413 FWYXAOPPSSQPKT-UHFFFAOYSA-N 561.914 5.985 5 1 KKBF CCC[C@H](CC)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](CC)CCC 169339572 XRUFIMADJGLPLH-QUAHOIDUSA-N 775.878 5.515 5 1 KKBF CO[C@@H]1/C=C\C=C(/C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-3c(c2=O)C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O 195454884 GRRRVBFXHGBGOJ-XSTXQNKUSA-N 698.611 5.516 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 238745371 CNGRBDDCTFOAFH-AJLKQOKOSA-N 785.086 12.257 5 1 KKBF C=Cc1c(C)c(O)c(-c2c(O)c(C)c(C=C)c3c2ccc2c(C)c(O)ccc23)c2ccc3c(C)c(O)ccc3c12 238771434 UVLDRUSUNXTODU-UHFFFAOYSA-N 526.632 9.308 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 253738310 QGWJKCPXMQKGGF-JXWSYZNVSA-O 786.899 5.577 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c6c6c%24c%21c(c86)c6c9c%11c(c%18c%16%12)c%206)[C@H]5[C@@H]5C6=C%25[C@@]%238C[N+](C)(C)C[C@]89C8=C6c6c5c4c(c-%14c6[C@@H]%15[C@H]8C=%17[C@@H]9[C@H]%22%19)[C@@H]2[C@H]%13%10)[C@@]73C1 299807589 FZJKQOLMUSCAPT-GIBBIGPDSA-N 872.986 11.690 5 1 KKBF CCN(CC)C(=O)Oc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 473150897 NDSHBNHQOJYTNZ-UHFFFAOYSA-N 509.599 6.224 5 1 KKBF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C)c1 586933043 WRUADFVBPLMLEC-LJAQVGFWSA-N 782.876 6.619 5 1 KKBF CCOc1cc(/C=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1OC(F)F 587130688 NXBSGQODGKPQEG-ONNFQVAWSA-N 584.531 7.015 5 1 KKBF CC(C)(C)OC(=O)N(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C[C@@H]1CCCO1 587197279 NMPOGUOJPHWKEY-IBGZPJMESA-N 585.613 5.761 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587201092 VMMYLOBEHGLUHU-VWLOTQADSA-N 573.696 9.382 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(C)(C)C)cc3)c(C(=O)C(F)(F)F)c2c1 587618021 MBPDYMRSBXOVAK-UHFFFAOYSA-N 575.565 6.595 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)F)cc1 587618027 MKDXJDBOBPSVFV-UHFFFAOYSA-N 549.483 5.306 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)c(=O)c3ccccc23)c(O)c1 587666856 UJYRAFFFSSOIEI-UHFFFAOYSA-N 635.743 5.094 5 1 KKBF O=[N+]([O-])c1ccc(-c2cn([C@H](CN3CCSCC3)c3ccc4sc5ccccc5c4c3)nn2)cc1 653874629 RPULAHVKDYIHCF-XMMPIXPASA-N 501.637 5.859 5 1 KKBF Cc1cc(C)nc(Sc2ccc([C@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2[N+](=O)[O-])n1 962717835 VNAWQCAKRRUNEJ-UNVMMQEESA-N 750.828 7.359 5 1 KKBF CCCCOc1ccc([C@]2(C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1OC 963009824 DKWKBWMBZACNGO-QGRQJHSQSA-N 561.682 6.285 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2)(c2cc(F)ccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216788 CFRJAHYTOKPHJC-WOGQQFDQSA-N 693.615 7.039 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1ccc([N+](=O)[O-])cc1)(c1cnc3ccccc3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772765 ADHXPRQPJFHDKE-PSXMRANNSA-N 612.642 6.201 5 1 KKBF Cc1cccc2c1[C@H](c1cccnc1-c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840587 BCAXBZYWFTYLNE-RLWLMLJZSA-N 503.555 5.691 5 1 KKBF Cc1cccc2c1[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963857055 XRJHTYWUIFELTJ-ZBLYBZFDSA-N 534.634 6.780 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccccc4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772652308 HOPMUHAZXHNJRO-UHFFFAOYSA-N 504.534 5.076 5 1 KKBF O=C(NS(=O)(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)s1 1857764678 QKQQGFLLRGWCCE-RPBOFIJWSA-N 567.048 5.404 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356435117 RSHFXVVRRRVVNQ-OXTBZDEWSA-N 731.027 8.538 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@@H]4CCC(=O)[C@H](N)C(C)C)c(CCC(=O)O)c3C 2356790678 FVTSLVNHWKACQN-QCBOHVIISA-N 581.761 6.903 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154252 YHFAOMKCOCWUFW-NOZRDPDXSA-N 573.480 5.029 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4208305 JBSNZMLJHFGYLI-UKILVPOCSA-N 526.420 6.607 5 1 KKBF CC(C)[C@@H](C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27648879 NYMUCYJDKUTSOQ-JUUFOKNVSA-N 501.461 8.126 5 1 KKBF Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 27760409 PFHXISHALSDKPN-JWQCQUIFSA-N 574.486 6.177 5 1 KKBF N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 28638895 BKJASAVKMLVXAX-DKZDZWEYSA-N 600.631 6.246 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c34)OC2(C)C)cc1OC 49833266 MJFLOMDJUVYDKG-TXUZJNPWSA-N 637.685 6.271 5 1 KKBF COCCCNc1ncc(-c2ncc(-c3cc(OC)ccc3OC)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163461 VUWDYZIEUSHWHH-UHFFFAOYSA-N 507.572 5.308 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(N3CCOCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 82221472 HCHHHXBGMOXNBM-UHFFFAOYSA-N 514.394 5.986 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC 85563732 ZIDNYCKAEBFOJS-MZMWOROTSA-O 881.209 13.461 5 1 KKBF endogenous,in-man COc1ccc2[nH]c3c(C)c4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8c(C)c9[nH]c%10ccc(OC)cc%10c9c(C)c8c7)CC6)CC5)cc4c(C)c3c2c1 95539894 XNFONPRVWSBSOS-UHFFFAOYSA-P 775.054 9.212 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 95913369 DYUUPIKEWLHQGQ-WWQKPULBSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro NC(=O)[C@H]1CCCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1 105198535 VMRUHOVJDNMMCL-INIZCTEOSA-N 555.447 5.851 5 1 KKBF Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc12 205979472 FVESTMXTJMNDAU-UHFFFAOYSA-N 533.584 6.510 5 1 KKBF CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299831288 NZCRJKRKKOLAOJ-ZXYFGDMBSA-N 785.891 6.158 5 1 KKBF CCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccc(Oc2ccc(C[N+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1 299844503 BCPOJYJSZRHDJE-UHFFFAOYSA-N 735.283 15.594 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1 586933727 UTOZEPRPJCHWNU-SSEXGKCCSA-N 667.748 5.642 5 1 KKBF N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccccc1Cl 587057071 NIZZWYAMDSHRBN-QFIPXVFZSA-N 525.948 5.741 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1 587555124 OATBMFACUVMEEC-ZEQKJWHPSA-N 507.857 6.588 5 1 KKBF Cn1cc([C@@H](C(=O)O)c2c(-c3ccc(C4CCCCC4)cc3)[nH]c3cccc([N+](=O)[O-])c23)c2ccccc21 587647641 LDYLKNPOHKUXDW-HHHXNRCGSA-N 507.590 7.499 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c(OC)c1 587744743 FJTYTIJXKBPVAP-OZAJXLCCSA-N 545.361 5.708 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744912 DEQSZIAMEMPXIZ-FEMHFTNPSA-N 742.689 8.368 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)C)C(C)(C)CCC1 936069817 QEGVGQAQPZTQFE-MVMWHMARSA-N 538.904 12.852 5 1 KKBF in-vitro COc1ccc2c(c1OC)[C@H](c1c(F)cc(F)cc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672050 AQXIGHASGSNRSN-JOCHJYFZSA-N 522.426 5.697 5 1 KKBF Cc1ccccc1[C@@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963020795 NTFQCNHLFQOFDC-BKKUBWKDSA-N 585.704 6.277 5 1 KKBF CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1-2 963099929 KCDRAZISMWZOIX-GTYOFVGBSA-N 508.597 6.510 5 1 KKBF CSc1ccccc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211439 BQYWOTBCYGNTJZ-LSYYVWMOSA-N 627.631 6.280 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(CN3CCSCC3)cc2)(c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229360 VTBVHABCRHGISQ-JYBRNLSSSA-N 808.816 7.588 5 1 KKBF Nc1ccccc1[C@]1(c2ccncc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236679 MWSFPVLVNUWXTL-RYWJPUDZSA-N 673.638 5.738 5 1 KKBF CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C/C(=C\c4cccc([N+](=O)[O-])c4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 1857557487 OGYDMNYBFMCUEJ-JFTUJIMOSA-N 611.864 7.297 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@@H]1O)[C@]35O 2356390896 MJVJZICTCVDWSM-BZLBWVPFSA-N 852.981 5.232 5 1 KKBF COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c2c1[C@@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)C(C)(C)[C@@H](C)O4 2356434672 AHDPKXPJJKSIRA-WGLOFEKDSA-N 606.668 6.194 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC(C)=CC=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356446262 CYJSOHOPVZDWOP-FSEITFBQSA-N 568.886 10.403 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356836054 KWOZSBGNAHVCKG-GOBLMQQVSA-N 889.235 13.481 5 1 KKBF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@H](CC(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 2356844827 AKLVTOVHAXAATO-HPWVJBTOSA-N 586.770 6.602 5 1 KKBF COc1ccc(SC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 13740489 QQQHBXRFOPXSPR-WACWWXQISA-N 502.589 5.411 5 1 KKBF CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 26971782 IWGHTZDQBSGKMP-IUKMQXEJSA-N 552.653 5.693 5 1 KKBF CCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](C)OCC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C 27089109 OZTOXRKKCCOPAL-BJKOFHAPSA-N 654.808 7.677 5 1 KKBF CC[C@H](c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1)[C@@H](CC)c1ccc(O)cc1 29401209 FJSQSYFVZJVZQW-XZOQPEGZSA-N 502.567 5.922 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)o1 73199127 XVXAQUHSFGFJJY-VOBQZIQPSA-N 501.383 6.398 5 1 KKBF CCN(Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1)C(=O)OC(C)(C)C 165365219 CJQIMOZAYFMCEO-UHFFFAOYSA-N 953.559 9.744 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255269505 SZCBXWMUOPQSOX-RRHCHVPNSA-N 600.884 8.970 5 1 KKBF Cc1cc(/C=C/c2ccc(/C=C/c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc(C)c1[N+](=O)[O-] 473098246 FOMJBKWIYHHOOB-FIFLTTCUSA-N 609.634 8.834 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1)C(C)C 586919599 GSXKIGRUHDINGO-LMCVOJIPSA-N 737.882 9.382 5 1 KKBF O=C(O)c1cc2[nH]c(CCN3c4ccccc4Sc4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587040448 MHZHBBBTWZAYNP-UHFFFAOYSA-N 597.652 7.690 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(F)c3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587097768 NHESJSCLDZZTCM-UHFFFAOYSA-N 534.421 6.670 5 1 KKBF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c12 587169103 VJRXKRUFVGMXRH-UHFFFAOYSA-N 513.580 7.200 5 1 KKBF CCCCN(Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194415 SFGOKCIUHKSEOH-UHFFFAOYSA-N 549.425 6.785 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587198804 PUSNJORPINHADR-XHIZWQFQSA-N 937.021 11.265 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc([N+](=O)[O-])c21 587577572 SSXIWAVIWUVSJW-PXDATVDWSA-N 502.479 5.741 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)C3CCN(C(=O)OC(C)(C)C)CC3)c2c1 587621435 UEBUSBMAFDDUTK-UHFFFAOYSA-N 634.711 6.382 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)c(=O)c3ccccc23)c(O)c1 587665462 PUWAFWASXLHOKP-UHFFFAOYSA-N 568.586 5.692 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587724367 HIEDGYISGCIZGC-XFNZEKPQSA-N 509.734 6.705 5 1 KKBF COc1ccc(C)cc1C(=O)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587787684 QIHWWNATYTVXRJ-UHFFFAOYSA-N 548.551 5.977 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587842387 UXFSTWLXICEJRN-BSEYFRJRSA-N 565.417 5.205 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@H]2Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 587937123 ONLCEWVYECEZGO-HVZZUKLHSA-N 920.774 8.054 5 1 KKBF Cc1c(OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)C[C@H](C)C4)cc3oc12 653813336 RGSANPLVJWQEBP-MYGLTJDJSA-N 548.680 5.021 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](C)(CCc1c[nH]c3cccc([N+](=O)[O-])c13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631294 KFZWGAKICXBZKX-FIPFOOKPSA-N 521.570 5.373 5 1 KKBF O=[N+]([O-])c1cc([C@H]2NCCc3cccc(-c4ccccc4)c32)ccc1SCc1cccc(C(F)(F)F)c1 962666305 JPUFRSFPOWDDSU-MUUNZHRXSA-N 520.576 7.808 5 1 KKBF CCC[C@]1(c2cccc([N+](=O)[O-])c2)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC 962989846 GYBLOFOXQPYHQQ-LJAQVGFWSA-N 537.012 5.967 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CC2(C(=O)O)CCCC2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213816 HMNOOQDTUCSJGB-WAQHJAAWSA-N 707.692 6.748 5 1 KKBF O=C(O)c1cc(-c2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc(C(F)(F)F)c1 963231786 YUJXTPYYGFUNOR-CQTOTRCISA-N 769.641 7.942 5 1 KKBF COc1ccc(NCC[C@@]2(c3ccc4ccccc4c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240610 RHAQGEDABPMCSG-IREXDZEMSA-N 780.790 8.377 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccc(F)cc3F)c2c1 1857638908 YEXGSACEZRQJIM-AREMUKBSSA-N 513.997 5.826 5 1 KKBF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4081747 WOWRAASXLFKIIX-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF CCN1CCC[C@@H]1C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27651159 GBCQDORNAXALLH-OFEZZYJOSA-N 542.514 7.566 5 1 KKBF C/C=C1/C[N+]2(C)CCc3c([nH]c4ccc(O)c(C5=C[C@@]6(CC)CCCN7CCc8c(n5c5ccccc85)[C@H]76)c34)[C@H]2C[C@@H]1CCO 71334867 ILPBHDHHAZOYPC-VFLTWBSNSA-O 603.831 7.213 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4CCCC[C@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163506 VOQQCGPZVSWWRX-HXOBKFHXSA-N 501.612 6.842 5 1 KKBF Brc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 95575825 PCXNDQCKVJWELJ-QCKNELIISA-N 526.438 6.111 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCC(C)C)c([N+](=O)[O-])cc1OC 104326405 IGPGXCXGDROXQM-UHFFFAOYSA-N 561.591 5.907 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CCC(=O)O)c3C 153857208 OKOFQQBMZYDXJY-UHFFFAOYSA-N 654.720 6.557 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCCN3CCOCC3)c2cc1OC 163914029 CBVXHXXNMXKHNS-UHFFFAOYSA-N 731.939 6.338 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CCC[C@H]2CCCN3CCCC[C@H]23)cc1 299822626 DAXOUZAWPVRUQI-ROVQJGPBSA-N 610.633 9.126 5 1 KKBF N=C(N)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172877 OKSFWENJCQCUJB-UHFFFAOYSA-N 722.756 7.280 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(OCc2ccccc2)c(I)c([N+](=O)[O-])c1 587568685 IMEYFZOZKAJOBR-YIXXDRMTSA-N 595.345 6.187 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2OC)c([N+](=O)[O-])c1 587611218 ZVDJAWBIBRWOBU-MVSFAKPFSA-N 620.636 5.835 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(Oc3ccccc3C(N)=O)c2c1 587617346 DKJMGUAVTKTBLZ-UHFFFAOYSA-N 637.468 6.206 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)c2c1 587619094 ZJSRNKBJVOLSSZ-UHFFFAOYSA-N 568.438 7.526 5 1 KKBF CCc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)F)s1 587619224 COWYQDOPFRJOBX-UHFFFAOYSA-N 553.540 5.921 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccncn3)c2c1 587620242 BCMXRZBMTIPLTP-UHFFFAOYSA-N 501.524 5.010 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccc(F)cc3)c2c1 587621017 LPRHYCWJFREDBI-UHFFFAOYSA-N 535.528 6.498 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(-n3c(NCCCO)nc4cc(C)c(C)cc43)c2c1 587621675 ZIEKNQANEYDEMM-UHFFFAOYSA-N 768.937 8.603 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587705235 XXYGADZFENYHHC-OIRASMEMSA-N 530.781 6.304 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)N1 587751192 LDMZFZVWTUDFIX-ZVXIRVSYSA-N 567.411 5.838 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3cccc4ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587967013 FXYMYZXACJRSDF-MDWZMJQESA-N 524.532 7.169 5 1 KKBF CCOc1ccc(NC(=O)COc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OCC)cc1 963215650 MTEOYNJPXSUCMZ-AWLITPKASA-N 818.792 7.373 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2)(c2cccc(F)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216639 CANIJWQOWCVYGW-SDZGCHGRSA-N 693.615 7.039 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(CN3CCOCC3)cc2)(c2cccc(C(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227624 CZZPAMHFEWMEQB-MVNOZWHVSA-N 824.765 7.612 5 1 KKBF CC(C)(C)C[C@@]1(c2cc(F)cc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229424 WDLIPKHGZIDAOZ-RHBXAEEVSA-N 704.107 7.941 5 1 KKBF CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1 1772633072 ASHFQTLLIZNLMF-PIVNMMCNSA-N 561.708 5.279 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@H](O)CCC1(C)C 2356380762 PTEUXLLYOIVZFO-QDVRJJOPSA-N 570.902 10.627 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356662156 DQUASIRQTBWOEF-RGULYWFUSA-N 568.886 10.714 5 1 KKBF NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 13878868 BIYLBWGWDPZLPM-AREMUKBSSA-N 502.615 5.548 5 3 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 772391 YJDPJXZWEXQCHE-XNMGPUDCSA-N 553.999 5.115 5 1 KKBF COc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(N)c5[nH]c34)cc2)cc1OC 26482590 JSNGMAOUHVFCBO-UHFFFAOYSA-N 564.686 5.988 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@@H](CC)CC[C@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105176370 DIEUOIAYFIXGAL-RTWAWAEBSA-N 547.656 5.764 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)C(C)(C)C[C@H](O)C1 145595195 FOUGFFVPRFFMLC-RDUJPLMQSA-N 568.886 10.714 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(F)cc4c(=O)c3c2)[nH]1)C(C)C 164927928 LEXFYYAVIFERDK-ANFUHZJESA-N 798.873 5.954 5 1 KKBF CN1CCC(O)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3)cc2[N+](=O)[O-])CC1 165240229 XCBUOQITMXHLNG-UHFFFAOYSA-N 875.464 7.953 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)c(=O)oc5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c54)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238774167 YVVGMBWKPIPGKS-BESQIXHUSA-N 843.166 13.416 5 1 KKBF C1=C2C[N@+]3(CC4CC4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(CC%10CC%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@H]8C[C@H]%119 254058121 ZVZHUNXKUZKLQG-VWPWBMSISA-N 694.964 6.116 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)C/C(O)=C\C(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C(=O)[C@@H]2C 255222322 KCFRNDIDVVXHEM-QNXMZHDESA-N 582.869 10.760 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(C)C 586919161 AIDNECGNOZJIMU-HOPNGBHCSA-N 759.679 8.956 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nnc(S)s3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587024477 BFGULLHFXYFTJJ-UHFFFAOYSA-N 534.600 5.277 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2cc1Cl 587122377 KEHAYTOWTZOWDQ-KTAJNNJTSA-N 589.755 8.171 5 1 KKBF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(S(=O)(=O)N5CCCCC5)cc4[N+](=O)[O-])c(OC)c1)[C@@H](C2)C3=O 587447735 FAFVBCHILNQDGE-LGGPFLRQSA-N 580.615 5.068 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587575850 LAAFMZBSVKQSQF-IGKIAQTJSA-N 513.458 5.582 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587664017 VJSGIRCSHTVATI-OAQYLSRUSA-N 560.655 5.799 5 1 KKBF COc1cccc(C(=O)c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)c1 587932741 QEEBXIAHBKGCJU-UHFFFAOYSA-N 582.568 6.752 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](c2ccc(Cl)cc2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719634 UJAHQFPBMWPSDF-LOGWAFOFSA-N 723.176 7.657 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@](c2ccc(F)cc2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963182955 DDTMPGAGZDTBKI-MFACQUFMSA-N 604.590 6.879 5 1 KKBF COc1ccccc1/C=C/[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213922 JCBCTEYAYMNHQX-MDSKWMEQSA-N 713.699 7.435 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(F)cc2)(C2C[C@@H]3CC[C@H](C2)N3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230844 ISZZKSMNRBILMU-PYLVZNFISA-N 708.699 6.382 5 1 KKBF COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)NCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC 1772653996 NXFCNVZSFFVFAM-UHFFFAOYSA-N 681.848 6.266 5 1 KKBF O=C(N[C@@H](c1cc([N+](=O)[O-])ccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 1857554707 LHHGVCVMWIUQSX-AREMUKBSSA-N 552.907 7.524 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(C=CC(=O)O)=C4C)c(C)c3C=C 2356826437 HXGOSPPVJREYTM-WJOKGBTCSA-N 586.648 6.716 5 1 KKBF Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 72137883 DNUPMWKWLFMJRR-UHFFFAOYSA-N 717.020 7.665 5 3 KKBF CC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@]1(c3ccccc3)CC[C@H](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)c3ccccc31)C2 253951837 LIIILPIXOYWUHW-UMDULWSTSA-N 600.844 6.256 5 3 KKBF COc1ccc(C(=O)Nc2ccc3cc4ccc(NC(=O)c5ccc(OC)c(OC)c5)cc4nc3c2)cc1OC 28712669 XAAYLCLQGJOYLU-UHFFFAOYSA-N 537.572 5.927 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82149530 RFHRNKWWGSIOAZ-XKEWOQQVSA-N 517.605 5.646 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCCC6)CC5)CCOCC4)c3Cl)c2n1 82181801 GMLJCVUARGWTCR-UHFFFAOYSA-N 676.687 5.408 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 95607075 JGQRXMOKSXAUDF-UHFFFAOYSA-O 783.994 7.333 5 1 KKBF C[N@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253777199 GSNBFVUNURCXIQ-SZRGUQLDSA-N 586.820 7.221 5 1 KKBF CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 299826880 FFWZAKHCGSHEHR-WYXKLLPLSA-N 633.874 5.405 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H](O)c4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586901253 GLLOUKHEXZVTGG-BWKNWUBXSA-N 504.498 5.414 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](C)Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3cc21 587264664 JJSVIZREKKAQAB-HNNXBMFYSA-N 665.571 5.971 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1cc(C)ccc1[N+](=O)[O-] 587575639 JXNPUVABIFXBRH-GGXMVOPNSA-N 513.502 5.899 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cc5nc6ccccc6nc5cc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587933357 WQHBVURFGJTGOD-VCTRWQRLSA-N 520.677 7.556 5 1 KKBF CC(C)c1ccc(C2=C[C@]3(N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)c3cc(N)ccc3O2)cc1 963014728 JVFGVTPPATUVBA-BFZSYRKTSA-N 618.737 7.217 5 1 KKBF Cc1cccc2c1[C@@](c1ccc([N+](=O)[O-])cc1)(c1cnc3ccccc3c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841111 HFUYQKNJTLXVNV-HVIPQOSHSA-N 553.615 6.380 5 1 KKBF O=c1nc(N2CCC3(CCN(CC4CCCCC4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772655035 ADOYTYZYIJGUSH-UHFFFAOYSA-N 524.609 5.846 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356490769 VJHXSZGYVIKVEU-YNXNGLCNSA-N 747.026 7.509 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]3C[C@@H]1[C@H]2CN3C[C@H](C)CC[C@@H]3[C@](C)(O)[C@@H]2CC[C@H]14 2356814609 CJQLJGLXBVOABK-FOGOZTPFSA-N 772.171 10.746 5 1 KKBF COc1cc(-c2onc(C(C)(C)C)c2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 775852 ZXMYLDUJAWRSSJ-UHFFFAOYSA-N 522.385 5.844 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccccc1OC 4204836 MGEWISXGJGSYAP-NOZRDPDXSA-N 509.946 5.064 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85563614 VIMPHGVJPCSNPE-ZCLMWFBCSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(CO)c(C)c1C 95636087 SJKJBVOTEODSQI-PRJKQOPHSA-N 544.823 10.901 5 1 KKBF in-vitro COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 102169411 OWVYDHGQWJRREQ-SANMLTNESA-N 568.670 7.205 5 1 KKBF COc1ccc2c(c1)/C(=C\c1ccc3ccc4ccc(/C=C5/C(=O)Nc6ccc(OC)cc65)nc4c3n1)C(=O)N2 102328070 ZNLRCWFIARBUGZ-BKHCZYBLSA-N 526.552 5.786 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3F)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198858 CLRXWTKHESWOMM-UHFFFAOYSA-N 552.418 7.900 5 1 KKBF O=C(O)CCC(=O)O[C@@H]1CC[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@@]53C1 169356860 CEOMXEPULQWMQZ-CQIFUVCXSA-N 894.856 16.317 5 1 KKBF COc1ccc(CC[N+](C)(C)[O-])cc1[C@H]1C=C(C)C[C@H](c2cc(CCN(C)C)ccc2OC)[C@H]1C(C)(C)O 238770670 JWVDPVKHXGNAST-QIBDARBMSA-N 524.746 5.529 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CCC=C(C)C 255250310 OAIJSZIZWZSQBC-LHHGFKFESA-N 536.888 12.938 5 1 KKBF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCOC(=O)CC(F)(F)C(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1OC 257840137 KFIJCBXRHOWNOX-PRDUNHPTSA-N 967.113 7.735 5 1 KKBF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 586938010 IHLSWQFQLDVJMP-MRXNPFEDSA-N 583.622 5.589 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 586999964 GWBZTUHPOSDKJQ-UHFFFAOYSA-N 503.154 5.670 5 1 KKBF N[C@H](Cc1ccc(O)c(Cl)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587051997 IVJNBBATKYZAPF-OAQYLSRUSA-N 541.947 5.446 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587264085 AYRSFDYUEBZLKW-ZDUSSCGKSA-N 581.497 5.834 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(Oc3ccc(C=O)cc3)c2c1 587618428 PQODHVIFHHZWER-UHFFFAOYSA-N 612.447 7.464 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)c(C(=O)c3ccccc3)c2c1 587620846 IAZJMVMACKSGTA-UHFFFAOYSA-N 634.711 6.231 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)c(=O)c3ccccc23)cc1OCC 587671031 OAFGLQJAJJJFDG-UHFFFAOYSA-N 549.992 6.326 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(C)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4cc3c2)[nH]1)C(C)C 653819710 YNRBVFNVUAUCNG-BQYLNSIHSA-N 776.939 7.170 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 963181731 HHUXNWHRJFIKCA-IFMALSPDSA-N 555.734 5.920 5 1 KKBF CC(=O)[C@@H](CS(=O)(=O)c1ccccc1)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230160 WNVVASVGQDYHFO-CUSKABMZSA-N 729.720 5.363 5 1 KKBF CCOC(=O)c1cccc([C@]2(CCc3ccc(C)cc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963231801 ZAOYOZZCWUJDSF-JXKGKHKJSA-N 785.806 8.139 5 1 KKBF Cn1c(SC[C@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2sc3c(c2c1=O)[C@H](C(=O)O)CC3 963241467 TZOXCJJNMRSIEN-MZOLXSCOSA-N 954.790 7.690 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4044316 KXUKFWLZZDDGHH-IAPPQJPRSA-N 544.608 5.095 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4077939 APVUYBAVAZUUHR-ILBGXUMGSA-N 578.836 6.023 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84541507 VRVWUIMYYASGCX-NNRIDPSWSA-N 716.780 6.174 5 1 KKBF COc1ccc2c(c1)c1c3c[n+](CCN4CCC(CCC5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C 95538125 NEIFKVOBLWGNHL-UHFFFAOYSA-N 775.054 8.779 5 1 KKBF NCCCOc1cc(OCCCN)cc(-n2cc(-c3ccc4c(ccc5cc(-c6cn(-c7cc(OCCCN)cc(OCCCN)c7)nn6)ccc54)c3)nn2)c1 96933247 NQHLMXQNWBPSGA-UHFFFAOYSA-N 756.912 5.399 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100781363 JLFOTJPFBATTLK-CNQSDLFNSA-N 568.886 11.028 5 1 KKBF endogenous,in-man O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1C[C@H](O)CN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 105227438 PWQSWKLPHDWAPZ-CUNXSJBXSA-N 563.079 5.650 5 1 KKBF CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O 114059772 ZOVNFSBFWVNYKG-QHCPKHFHSA-N 591.505 5.486 5 1 KKBF CN(C)C(=O)Cc1ccccc1Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1 165407034 MRPDMKKBINQBTE-UHFFFAOYSA-N 881.452 7.618 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1 169312897 GUIUKHMQFHWGAZ-UHFFFAOYSA-N 639.512 7.990 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCCc2ccccc2)cc1[N+](=O)[O-] 169709958 MAQWCQXTGYRNPU-UHFFFAOYSA-N 839.038 7.134 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 230052015 ATCICVFRSJQYDV-DBWJSHEJSA-N 538.904 13.162 5 1 KKBF in-man CC[N@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 253639062 VTTZSIFCKKPQTK-URZIEALYSA-N 725.116 8.715 5 1 KKBF CSc1sc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920432 QOPDLMNBNGWFFC-UHFFFAOYSA-N 510.844 5.520 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(I)cnc4[nH]3)c-2cc1F 587172902 POAYYUKJMQAZPA-UHFFFAOYSA-N 807.599 7.996 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccccc1 587221867 WKAMTFRHMFHTES-JGCGQSQUSA-N 581.584 6.364 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)cc3)c(=O)c3ccccc23)cc1OCC 587669346 KAPIIOKATPPYHO-UHFFFAOYSA-N 579.609 6.345 5 1 KKBF COc1cc(OCc2ccccc2)ccc1[C@@]1(C)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963025798 REQLIPMPIVAGEJ-UVNLRBHVSA-N 595.699 6.685 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCC[C@@H]2c2sc([N+](=O)[O-])cc2[N+](=O)[O-])N1 963192049 YAYMWFDZYQLXHY-MPSXMAJESA-N 519.885 5.389 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Cl)c(F)c2)(c2ccccc2CN2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227576 QGYISTIRFCHQHY-JYBRNLSSSA-N 809.203 7.386 5 1 KKBF Cc1c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2n1CC(C)C 963228985 GEGQZBQXNSEIQN-AFPLUKJUSA-N 690.709 7.478 5 1 KKBF CCCCC[C@@]1(c2ccc(Cl)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229105 HATRIJWSQPZLFI-RYWJPUDZSA-N 686.117 7.946 5 1 KKBF CCOc1cc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)OC)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1O 963366297 JXZVWPUUCHLFRR-IGYGKHONSA-N 610.619 5.843 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21c2ccccc2-c2ccc3sc4ccccc4c4ccc1c2c34 963638437 TZBUCTWAHCZMAI-TYFQNXAESA-N 513.662 8.031 5 1 KKBF COc1ccc2c(c1OC)[C@@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1ccccc1[N+](=O)[O-])N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817011 JKXRMYJMIZADQN-LUQMGZBRSA-N 625.678 5.886 5 1 KKBF CC(C)=CCC/C(C)=C\[C@H](N1CCOCC1)N1[C@@H](c2ccccc2)C[C@@H](O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1772598339 OZCYORJTHITAAN-WSDFTLKMSA-N 551.644 5.341 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5CCN([C@@H]6CO[C@H]6CF)C5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772599272 WKFCLNGLMBRVMJ-MJDTYFIWSA-N 942.511 8.211 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12 1772616936 PMPYAYHMJLLGQN-FAIXQHPJSA-N 878.747 8.905 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)(C)[C@@H]3CC[C@]12C 1857618636 LBOGZLFIXCHWLV-LBPJEAKVSA-N 686.887 8.031 5 1 KKBF CO[C@H](C(N)=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)c(O)c3OC(C)C)c(O)c2OC(C)C)cc1 2356864946 QUGQHCSHBGAXCK-BYHBGFKFSA-N 935.900 5.273 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275024 IXHMJHOONILFMW-SXOMAYOGSA-N 541.601 5.104 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)[C@@]1(C)C5=CCC(C(=O)OC)=C1C(=O)OC)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C 28257036 WEAHWYOTPJBDKA-HUESYALOSA-N 732.834 7.144 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CNC3CCCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529112 RXDSOYOPVSNCMS-XWDCEDKXSA-N 559.750 8.234 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529474 SBEGDLREJOJLEK-JADSYQMUSA-N 533.668 6.254 5 1 KKBF O=C(CCn1ccnc1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCn6ccnc6)cc5)c4[nH]c23)cc1 49678329 LYFWUNSEPOZPPA-UHFFFAOYSA-N 707.751 5.637 5 1 KKBF CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21 64521335 IXDQZUJQGIDLCH-XMMPIXPASA-N 521.533 5.371 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560198 XJMSRTZSQKJCEJ-UJWNZQAASA-O 861.219 13.577 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85589080 ZWBUMNLEWHYPRH-CKWURZBESA-O 809.143 12.464 5 1 KKBF in-vitro Fc1ccc(COc2cccc(-n3cc(Cn4c5ccccc5c5nc6ccccc6nc54)nn3)c2)cc1 98083160 LYYQBGHAFMTOTP-UHFFFAOYSA-N 500.537 6.085 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(C(F)(F)F)c3Cl)cc2[N+](=O)[O-])CC1 165232955 WITALSTUWOTYER-UHFFFAOYSA-N 929.890 10.123 5 1 KKBF COC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 535384676 IYSJCVOSCTVRGJ-RTBCHCKASA-N 584.929 11.758 5 1 KKBF in-vitro CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)C 586920151 LJGUSNPFHQQLOM-HDFMPKCMSA-N 680.783 8.194 5 1 KKBF Cc1nc2cccc3c2c(c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587104830 KJJNVFIZDBFNNQ-BHBYDHKZSA-N 540.531 6.213 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1 587572974 AOVVTIXWZATQLI-BHBYDHKZSA-N 533.492 6.376 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(Cl)cc3)c2c1 587618845 WYRRMDWCBWIGKO-UHFFFAOYSA-N 514.947 5.100 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)F)cc3)c(C)c2c1 587620698 YUOSHHXUFHRNDW-UHFFFAOYSA-N 503.483 5.462 5 1 KKBF O=C(c1ccc(Br)cc1)c1c(-c2ccc(Br)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587644494 XNVILXKCYDYRRA-UHFFFAOYSA-N 500.146 6.499 5 1 KKBF COc1ccc(C=O)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587787147 KKORCRGNFKNXMY-UHFFFAOYSA-N 506.470 5.333 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937761 XSCCIVOBDCWKQH-GBMMNGPISA-N 886.831 6.358 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C/C=C\C/C=C\CCCCC 685933186 INJQVJGRRCTICK-GCKJYHJXSA-O 859.203 13.353 5 1 KKBF endogenous,in-man O=C(O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963041890 ZPHBATNXCRFQRH-CHGHPAACSA-N 697.734 9.030 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cccc(Cl)c2)(c2ccc(Br)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214674 LUZBQTMUMDWRJK-XPNCQOHCSA-N 817.020 8.900 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2cc(OC)c(OCC(F)F)cc2[N+](=O)[O-])N1C(C)=O 963302487 NZBWGDJRGWTOAW-HGFGYHAJSA-N 814.773 5.140 5 1 KKBF O=C(N[C@H](c1cccc2c([N+](=O)[O-])cccc12)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 1857535724 RHEKSRLTBVMKLG-PMERELPUSA-N 568.522 8.024 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O 2356466082 SPZOTGUASMZIGP-IOOWNVKNSA-N 608.772 5.346 5 1 KKBF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c(c(=O)c3cc12)c1c(=O)c2cc3c(cc2c(=O)c1c1c(=O)c2cc5c(cc2c(=O)c41)[C@@]1(C)CCCc2coc(c21)C5=O)[C@@]1(C)CCCc2coc(c21)C3=O 2356793204 KHPGHFDDGVWCQK-WQLPEFODSA-N 948.936 8.420 5 1 KKBF Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 72176653 OQNZFXCQVQSQDF-UHFFFAOYSA-N 629.764 7.554 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC/C=C(/C)CCC=C(C)C 85966741 ATCICVFRSJQYDV-WFFXTUDTSA-N 538.904 13.162 5 1 KKBF endogenous,in-man COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 95588385 IHJMTJAXZQHBQK-UHFFFAOYSA-N 692.894 6.660 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 103722528 IEQUDZMRAGKBCG-OCHGFTEPSA-N 505.571 5.051 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCc3ccccc3)c2cc1OC 105138803 UFVVLIAWVGFXRU-UHFFFAOYSA-N 614.747 6.177 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccc(Cl)cc2)cc1[N+](=O)[O-] 165205622 YEIWAVAEKOVCIJ-UHFFFAOYSA-N 817.796 8.165 5 1 KKBF CC(C)=CCC[C@@H](C)CCC/C(C)=C/C=C\C(C)=C\C=C/C=C(C)\C=C/C=C(/C)CCC[C@@H](C)CCC=C(C)C 238770442 GMJBUMYIDFXVIA-PSFRYEEFSA-N 544.952 13.546 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)[C@H](O)C2(C)C)C(C)(C)[C@H](O)CC1 255214306 GYEGVAXVPNDOLO-DBCOPSLCSA-N 584.885 9.518 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 255222358 KCYOZNARADAZIZ-DWIRQJCQSA-N 584.885 9.999 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CC[C@H]2CCCN3CCCC[C@H]23)cc1 299828117 GXEWQRAKFSZMRC-JLGALEIISA-N 596.606 8.736 5 1 KKBF COc1ccc2nc3ccc4cn(CCN5CCC(C6CCN(CCn7ccc8c(ccc9nc%10ccc(OC)cc%10c98)c7)CC6)CC5)ccc4c3c2c1 377805965 XLZGCGPLPFIHPY-UHFFFAOYSA-N 716.930 9.140 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010953 PATJKTSBGVFEKN-RDDMENKBSA-N 540.401 5.754 5 1 KKBF Cc1nc(-c2ccc(Cl)cc2)sc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587015076 WSIVEUUGLKPQQQ-UHFFFAOYSA-N 580.021 7.597 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579366 ZDNCBGBLZSDCEK-IDISGSTGSA-N 506.511 6.000 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579367 ZDNCBGBLZSDCEK-JIPXPUAJSA-N 506.511 6.000 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(Nc3ccc(Cl)cc3)c2c1 587619113 ZTHHETQOBNLRCP-UHFFFAOYSA-N 627.904 7.712 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962474988 NEUIKPFZVGEDCP-KKLWWLSJSA-N 597.627 7.007 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@H]3c3ccc(Oc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)c(O)c2C(=O)O1 962931997 CLRPGDZFHPCBPL-AKOXIOPESA-N 685.129 7.386 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccccc3CN3CCOCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963241571 VXIOGRMABKTSEW-AINMFIOTSA-N 828.831 6.770 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)C1=C(COC1=O)N3 1772574218 RUIWYTDBOIGSDW-RUZDIDTESA-N 551.517 6.415 5 1 KKBF O=C(NS(=O)(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccccc2)[C@@H]1c1ccccc1)c1ccc(Cl)s1 1857764676 QKQQGFLLRGWCCE-JWQCQUIFSA-N 567.048 5.404 5 1 KKBF O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2-c2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccc(Br)cc2)c1 1911575377 VGOVMJKFKWLGRO-UHFFFAOYSA-N 638.525 9.397 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(=O)CCCCCCCCCCC(C)C 2356405854 GNAOUFRTLQOISP-VZKGLGBVSA-N 803.090 10.620 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)CO 2356616010 PJEBCMWOHPBCLB-HPJTWKJOSA-N 584.885 9.376 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C)[C@@](C)(O)C1 2356682801 VDRHKRFIRSWEMD-VNVFCDDYSA-N 644.937 9.140 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050348 WCVTUALGOUBNEN-UNMCSNQZSA-N 514.763 5.419 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 27867486 ICPPVEDRGDADTQ-IZZMTCJOSA-O 548.722 6.588 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1 29325714 FRABSYFAGHNBQE-HEHNFIMWSA-N 664.512 8.072 5 1 KKBF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 29336455 QAPZBYUUJGFBQP-QPJCRATJSA-N 536.738 5.610 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@H]1CC[C@](C(=O)OC3C[C@@H]4CC[C@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2 38139441 LIIILPIXOYWUHW-ISXUSZOFSA-N 600.844 6.256 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)cc1 42807923 ONVZWNVAUIFNBI-MUUNZHRXSA-N 583.616 6.437 5 1 KKBF CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3cccnc3)c2)[C@H]1[N+](=O)[O-] 53188808 RTOBCAPDDUIDHG-XTHXZNCLSA-N 523.637 5.733 5 1 KKBF CC1(C)C[C@H](c2c3c(c4[nH]c5c(O)cccc5c(=O)c4c2O)CCC(C)(C)O3)c2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1 86032602 YPOUKZJOAMKOEN-SFHVURJKSA-N 620.658 6.295 5 1 KKBF biogenic,in-vitro CCOC(=O)CC[C@@H](NC(=O)c1ccc(NCc2ccc3ccc4nc(C)[nH]c(=O)c4c3c2)cc1F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC 95616656 CWUJMRMTAQQRBT-GPOMZPHUSA-N 748.812 5.350 5 1 KKBF CC1(C)C[C@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@]6(C)C[C@H]5CC(C)(C)C6)cc4nc3c2)C1 100829986 LOEIWKVNAZFMBP-YNRGLOSMSA-N 623.886 7.846 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 105191069 WUDRLVDZWPVKLV-UHFFFAOYSA-N 541.530 7.259 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4cccc(OC(F)(F)F)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191086 OCJQPYLWCFQPFE-UHFFFAOYSA-N 579.560 7.362 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165363147 PPYSTORXYCWCKI-UHFFFAOYSA-N 931.984 9.654 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165372564 ZRPDBJRWYSBBFN-UHFFFAOYSA-N 879.427 7.967 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169296073 NZCRJKRKKOLAOJ-SRJZRKSHSA-N 785.891 6.158 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@]5(O)C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3C 238771561 PSDCRQUERKJJKK-HPRXFQODSA-N 875.208 12.734 5 1 KKBF CN(C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 299868120 QXCGEAKTAPVTEY-IMNMKIORSA-N 576.653 5.310 5 1 KKBF Cc1ccc2c(ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c32)n1 587172327 FPOFCFSOQPSAPG-UHFFFAOYSA-N 745.790 8.853 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587347147 OKCCWPNEWYHYPL-LLFUXRHNSA-N 820.918 10.037 5 1 KKBF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccccc4C(=O)N4CCCC4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587431944 IHOPSUMZHSDKEQ-DCFHFQCYSA-N 500.507 5.120 5 1 KKBF CCOC(=O)c1c(C[C@H](O)/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621561 VUGUZZKSZBDUKV-FRFCEVEYSA-N 750.805 7.911 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2Cl)cc1[N+](=O)[O-] 587692860 IEFJPGWXFAZDHO-MQNRADLISA-N 533.825 6.835 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179494 LVZHLAISAGCBKU-KDYSTLNUSA-N 570.955 5.711 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cn2cnc(Cl)c2Cl)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230768 IBEHDNQEICEAQA-JCVFDAPQSA-N 748.507 7.055 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(F)c2)(c2ccccc2CN2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242341 YFUKYYXDUHHFDL-VCRWUWJOSA-N 772.786 7.886 5 1 KKBF C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412517 DBVIJZJPYLPFGW-MGEUOGQISA-N 572.617 6.262 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@@]1(C)O 2356413486 YIOITWWNPDVREV-QIEMYGATSA-N 602.900 8.569 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O 2356556549 FREWEFHGNSZGSU-UWXQCODUSA-N 600.884 8.821 5 1 KKBF C[C@@H]1O[C@H](C)Cc2c1c(O)c1c(=O)cc3oc4c5c(c(O)c6c(=O)cc7oc2c1c3c7c46)[C@@H](C)O[C@H](C)C5 14827828 CSTSSBIBMKPVTI-KKOKHZNYSA-N 512.514 5.690 5 1 KKBF biogenic Cc1cccc2nc3cccc(C(=O)NCCCN4CCN(CCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12 29209479 QNTNMSLLUUEJHI-UHFFFAOYSA-N 640.792 5.054 5 1 KKBF O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1CCCc2ccccc21)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 49917664 HNXPMVTZVVNAOQ-WDYNHAJCSA-N 541.648 6.230 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC[C@@H]4CCCO4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 82174474 RTOOHDXHCYICRI-IBGZPJMESA-N 519.583 5.450 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102935906 ZUCLYSUAXIPVLL-YNMRTIPJSA-O 530.707 5.253 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4cccc(Cl)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190697 LKNYHPWRUPLWQN-UHFFFAOYSA-N 560.035 7.125 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCCc3ccc(Cl)cc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105191446 CYQHNALVGGXIQO-UHFFFAOYSA-N 582.900 8.457 5 1 KKBF O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@@H](c2ccccc2[N+](=O)[O-])C1 150573696 RNVNDLGUINDCSZ-AREMUKBSSA-N 657.472 5.835 5 1 KKBF COc1cccc(CNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC 163552314 KBIYKOOURVMIBY-SANMLTNESA-N 661.737 5.247 5 1 KKBF COc1cccc(CNC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC 163561653 UYUPYFWNJGJAKN-RUZDIDTESA-N 661.737 5.247 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C/CCCCN6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCCN7[C@@H]54)C6)nccc3c2c1 169306550 RQLJFNBIQWTYFS-HGQDQVHJSA-N 593.772 6.764 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c1)c1ccc([N+](=O)[O-])cc1 198565617 SVNUBTBREFLTRB-QHCPKHFHSA-N 575.665 7.711 5 1 KKBF C/C=C/C[N@@+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N@+]5(C/C=C/C)CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@@H]75)C2 253656770 YJZAFOHWUCTBKL-ZAXVNDHZSA-N 696.980 6.813 5 1 KKBF CCCCO[C@H](C)c1c(C)c2cc3nc(c4c(=O)n(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(=O)c5c(C)c(cc6nc(cc1[nH]2)[C@@H](C)[C@@H]6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 253680291 YFPFTXXXXRXZQD-SZHSWQLASA-N 879.943 11.146 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c3C3=C7c8c9c%10c%11c%12c%13c%14c%15c(c-5c5c%16c%15c%15c%17c%18c%19c%20c%21c%22c(c(c8c8c%22c%22c%20c%18c%18c%15c%14c%11c%18c%22c%108)[C@@H]72)[C@@H]1[C@]%211CC=%19[C@]1([C@@H]1C[N+](C)(C)C[C@]451)[C@H]%16%17)[C@@H]%13[C@@H]6[C@@]31C[N+](C)(C)C[C@]9%121 253908010 WHAFRQRFFOYWQH-BFJISEMMSA-N 867.023 11.804 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccccc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587106165 GFZCWWQPNXPAGN-UHFFFAOYSA-N 530.458 6.455 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1 587324985 BHWKZLWUVKFMCF-YTMVLYRLSA-N 517.940 7.012 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2 587342710 PHYGQLIIEMKQLV-QVWWMRLHSA-N 590.604 6.246 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)Nc3ccc4c(c3)OCCO4)c2c1 587621508 VBKUOVLLJAOCGS-UHFFFAOYSA-N 600.609 5.576 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747140 MGEXLGQCCYPHDD-SGANQWHYSA-N 513.407 7.210 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccccc2)N1 962929899 VGZGNATWJVLQSB-BDYUSTAISA-N 514.559 5.932 5 1 KKBF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 962947976 KNKPDKGJJGQYHL-WWOZWPLTSA-N 532.641 5.796 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc(Br)cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857541394 UCKJHWQRSPPAHM-BHVANESWSA-N 908.611 7.978 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(F)cc3)c2c1 1857746649 VDMWTOFCGTVKIU-MHZLTWQESA-N 510.034 6.077 5 1 KKBF CO[C@H]1[C@H](O)[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@@H](C)[C@H]1O 2356588775 GJBNWIQKAHADSI-ZLOSCWSZSA-N 745.054 9.190 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@@H]4CCC(=O)[C@@H](N)CC(C)C)c(CCC(=O)O)c3C 2356793229 KIVQKSRXCQACMO-SXOMAYOGSA-N 595.788 7.293 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC 775324 DDXMCQRLPQMXFG-UHFFFAOYSA-N 549.511 5.164 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 25977300 UIEBPKHLRHVRNW-UHFFFAOYSA-P 732.973 8.369 5 1 KKBF CN(Cc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27183401 HGJJCSUJDANQOP-UHFFFAOYSA-N 625.657 6.143 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CCO)CC2)c(C(=O)c2ccccc2)c1 28638585 VVHZTWMJYJIODF-ZSRYVLJCSA-N 699.764 6.027 5 1 KKBF CCCC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C 119626999 JKRUIPFBZRSBER-CVSMEZCZSA-N 585.894 6.746 5 1 KKBF investigational COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)CC(F)(F)C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1OC 150540827 KFIJCBXRHOWNOX-YGPZLIRZSA-N 967.113 7.735 5 1 KKBF Cc1c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150571920 WNAFDLPVISQQAP-KXQOOQHDSA-N 985.655 8.570 5 1 KKBF C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231942960 ZUCLYSUAXIPVLL-CFYNXJRYSA-O 530.707 5.253 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]23O[C@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 257501571 OFNSUWBAQRCHAV-ZWEMYFPBSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@@H]2[C@H](C)C[C@H](O)CC2(C)C)C(C)(C)C=CC1 263638897 XWCDDBQYPIYKQE-AORKIEPSSA-N 552.887 11.288 5 1 KKBF COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)c([N+](=O)[O-])c4)cc3)ccc2OC)c1 299837417 OLAOAXGRUHEUHI-UHFFFAOYSA-N 567.642 6.671 5 1 KKBF COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4[N+](=O)[O-])cc3)ccc2OC)c1 299841252 YURZXPFXBCENKV-UHFFFAOYSA-N 567.642 6.671 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NN(C(C)C)[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C(C)C)[C@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 299846034 BMYFBYFERJMAPA-RUTXGJGESA-N 997.163 12.188 5 1 KKBF Cc1ccc(-c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)o1 586902227 COCSGNXYUVDVNA-UHFFFAOYSA-N 528.520 7.080 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586948488 IZJSGNTXRBFZJR-UHFFFAOYSA-N 595.559 6.518 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586996537 ONCOVOYZSFTIFJ-FQEVSTJZSA-N 642.466 6.834 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587003900 PEICNHKUJPBAFR-UHFFFAOYSA-N 567.355 6.151 5 1 KKBF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c5cccnc5c5ncccc5c4[nH]3)ccc2s1 587032865 BZEYHXPXIDYZAJ-UHFFFAOYSA-N 511.563 5.206 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2ccc([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587108787 VUDMJDWHVCAEHD-NDEPHWFRSA-N 572.543 7.312 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(I)cnc(Cl)c4[nH]3)c-2cc1F 587172843 MYAYYIINLUFAAU-UHFFFAOYSA-N 842.044 8.649 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c2o1 587184043 BEBMYHXVKPYMBL-UHFFFAOYSA-N 576.576 5.992 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587677006 JQHZSYIDURWUIZ-SBKAZYGRSA-N 510.157 6.143 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587724232 GHWBZGNZHFPJSC-KPWVOAKYSA-N 503.299 5.624 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587751964 OXHGSOPXXYTKLS-HZAQMHFWSA-N 606.496 5.100 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587845301 ADYLVHLQPMXTHL-FATZIPQQSA-N 519.392 5.094 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587857913 NLBPMTTVKYUGLN-YTEVENLXSA-N 530.444 6.881 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1cc(OCCCC(=O)O)ccc1-4 962700185 FXHVONDGPKAMRA-DJWJURESSA-N 819.760 8.721 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@@H]32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230990 JLVUOWVFSAYAAS-FZXUYSGASA-N 625.634 6.120 5 1 KKBF COc1cc2cc(Cn3cc(COc4c(C)cc(C)cc4C)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772589475 QYKCOHUCDPIDIX-UHFFFAOYSA-N 527.621 6.171 5 1 KKBF COC(=O)[C@]1(O)[C@@](C)(O)c2cc(OC)c3cc(C)c(O)cc3c2[C@]12Oc1cc3c(cc(OC)c4cc(C)c(O)cc43)c(C)c1O2 2356611340 SQKDBCWVGPHQAS-PUPDPRJKSA-N 612.631 5.249 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc1ccc(O)c(Cl)c1 2356697365 FXRQCPSXVACNIH-UHFFFAOYSA-N 711.427 13.171 5 1 KKBF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)CC3=C(C)CC[C@H]3C(C)=CC[C@@H]12)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2356849073 HQRWJLJJNJHPJB-LGCQGOKZSA-N 550.696 8.522 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 2478411 OOGSXHIUQZQQNR-UHFFFAOYSA-N 517.513 6.012 5 1 KKBF CCOC(=O)c1cn(Cc2ccccc2F)c2cc(-c3ccc([N+](=O)[O-])cc3)c(CN(C)Cc3ccccc3)n2c1=O 27330923 MAEVTULPRYEOKV-UHFFFAOYSA-N 568.605 5.672 5 1 KKBF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742421 OUOHRLUFFWPQAV-DQEYMECFSA-N 590.485 5.877 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)C(C)(C)C[C@H](O)C1 86038434 IFYMEZNJCAQUME-LVKWVKJHSA-N 584.885 9.759 5 1 KKBF endogenous,in-man COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCc3cccc(OC)c3OC)c2cc1OC 105138706 OCNXRHQGZAHKDZ-UHFFFAOYSA-N 632.718 5.404 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105175043 PFONFQPHGUIOPS-ARMQZXDMSA-N 553.585 6.483 5 1 KKBF COc1ccc(OC)c(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)c1 105190972 PBCQYRDRJSZPIK-UHFFFAOYSA-N 537.576 6.354 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCOc4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198315 GAIDDNXAQMMHKI-UHFFFAOYSA-N 525.590 6.342 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCN(Cc6cscn6)C[C@@H]5O)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165181760 MZHOSUGUOLIMEQ-WEKDAAGDSA-N 983.589 9.069 5 1 KKBF CCCN(CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@@H]1CC=C(C)CC1 169306343 GWSZOVRIINKFTA-XRKRLSELSA-N 546.756 8.178 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 169346526 NWWHKSSGDQVPGL-ZWOQUUJFSA-N 805.076 7.264 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255208604 DYUUPIKEWLHQGQ-HYFAQARYSA-N 584.885 9.615 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587001499 RRMGRAZLLDOQGH-DWANDWQUSA-N 798.533 8.808 5 1 KKBF O=C(O)c1cc2nc(-c3cccc(OCC(F)F)n3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587122610 FNTPBFTVEJPTOB-UHFFFAOYSA-N 529.455 5.551 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587256600 JRAVISUWMIIIDI-DHMWWSMLSA-N 857.395 6.114 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587261953 FGWBZYVAHSIAKZ-VIFPVBQESA-N 502.243 5.604 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1sc(N3CCCCC3)nc1C)O2 587413495 OWPRRYCWRGAGOS-VWLOTQADSA-N 513.019 5.803 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccc(F)c(F)c3)c2c1 587620159 QODRBVKMIXYWQZ-UHFFFAOYSA-N 535.528 6.498 5 1 KKBF CCOC(=O)c1c([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620935 JNUZFRVXEWVETL-QGZVFWFLSA-N 602.666 5.177 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc2c1oc(=O)c1ccccc12 587836808 BUQBSXDQAGIQAE-NJNLUCQBSA-N 510.403 6.373 5 1 KKBF CCCCc1ccc([C@@]2(c3cccc(OC(C)=O)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240781 RYNFXQDLBSLBIT-HQLCZOSHSA-N 771.779 8.029 5 1 KKBF O=C(N[C@@H](CCc1ccc([N+](=O)[O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 1857571024 XSIWWRLOCBKNHW-MUUNZHRXSA-N 546.516 7.131 5 1 KKBF NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)nc3cc4ccccc4cc3c2=O)cc1 1857634917 QTATZSMCRAHLQD-UHFFFAOYSA-N 619.939 5.877 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C)=CC=CC(C)=CC=C1C(C)=CC=CC1(C)C 2356512086 MSJNXGZSUAPJJA-BHVANESWSA-N 548.855 11.129 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356566698 QABFXOMOOYWZLZ-XPSQVAKYSA-N 536.888 12.318 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 2356683729 CQIKWXUXPNUNDV-GVSJFLCASA-N 871.220 13.964 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356707114 ZBQZCMIYCTXPBB-IOOWNVKNSA-N 594.789 6.032 5 1 KKBF CN(CCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 2481097 BRRYCUSMLPMUFC-UHFFFAOYSA-N 534.956 5.555 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4080119 SGUSZHYKMIYIBN-VWNXMTODSA-N 579.915 5.572 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc4ccccc4)ccc3n(C)c12 26282819 XZDOWMANWOXODG-WJOKGBTCSA-N 695.817 5.802 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)c(Cc3ccccc3)cc2c1 49639420 ZQCGPYAUIFUDIA-HKBQPEDESA-N 628.582 8.281 5 1 KKBF Cc1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 98082913 XEQDIYFISIVSCK-UHFFFAOYSA-N 627.134 6.296 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1 255275204 WEJIOGMJJWSQFC-PLGYVZBBSA-N 568.886 10.788 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCCCc3cn(CCN=c4c5c([nH]c6ccccc46)CCCC5)nn3)c-2c1 584904995 XIORYVGXAQRYQA-UHFFFAOYSA-N 646.843 7.440 5 1 KKBF in-vitro CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(C)C 586923181 ZUAWKWFQVBVQQY-WTWSVNPRSA-N 715.228 8.847 5 1 KKBF CCOC(=O)C1CCN(c2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 587331056 DAOJUMMUOVNKAV-FIBWVYCGSA-N 548.567 5.493 5 1 KKBF CN(C)c1ccc([C@]2(Cc3nc4ccccc4c4ccccc34)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587339024 QYLMRQJPNYODMA-BZFILIQBSA-N 568.648 7.796 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587743738 BJZFGDNNQCASMB-SHACYNPGSA-N 500.368 5.741 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1[N+](=O)[O-] 587748184 SNHVNIYHCPNULI-PWECECGKSA-N 529.362 5.522 5 1 KKBF COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 653769903 BHQNDESBGPCNLY-SSEXGKCCSA-N 540.620 5.851 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccnc3c([N+](=O)[O-])cccc23)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963103100 YLFFFGNHRWLHFY-GIWKVKTRSA-N 591.667 7.536 5 1 KKBF COc1cccc([C@]2(c3c[nH]c(C(=O)NCCCN(C)C)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963211293 BOWJTTJAKJUGIP-ZMEFLVBSSA-N 804.813 5.779 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cc2ccc(F)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222458 YSHVFENPZMVICV-YAYIQTBWSA-N 707.642 7.234 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](C2=C(n3cc([N+](=O)[O-])cn3)CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381568 XDNHFYPGUKQXFF-JHOUSYSJSA-N 620.662 6.372 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805350 COTFGAAETLVQRG-HKBQPEDESA-N 612.038 6.896 5 1 KKBF Cc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772634031 IYNYVDXHLBFLIF-QGOAFFKASA-N 616.721 5.878 5 1 KKBF CC(=O)c1c(C)cc(O)c2c(O)c3c(O)cccc3c(-c3c4c(c(O)c5c(O)cccc35)C(=O)C[C@](C)(O)[C@H]4C(C)=O)c12 2356495875 JBLONVQEXXXYPF-VBTAUBHQSA-N 580.589 5.862 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2ccccc2)c2c3c(C[C@@H](C)OC(=O)c4ccc(O)cc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 2356581743 JOOZUXNDUSFGAL-LEWJYISDSA-N 774.775 6.623 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356834090 JZJGPIHZAQJIQQ-IGATXJMBSA-N 845.226 13.969 5 1 KKBF C[C@H]1CC(=O)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4OC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)[C@@]12C 5543120 OVYKLSABRZTPLV-MCDAAANVSA-N 525.689 7.065 5 1 KKBF CC(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 26576452 AFDFFXDMBHJMEI-UMSFTDKQSA-N 595.744 7.341 5 1 KKBF COc1ccc(CCN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 49626248 WFMWSXDUMHIYFS-UHFFFAOYSA-N 565.670 5.894 5 1 KKBF COc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C5C6CC7CC(C6)CC5C7)cc4)nc4ccccc4c3nc2=O)cc1 73196313 MCAGCXJVGGYCSH-UHFFFAOYSA-N 603.748 6.584 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCC1=CCCCC1)OCc1ccccc1 104963891 HPWSXCOGVUBUEN-AREMUKBSSA-N 619.744 5.920 5 1 KKBF COc1ccccc1CNc1nc(N2CCC(CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)CC2)nc2cc(OC)c(OC)cc12 105136144 PWBXFZDRUFZZRQ-UHFFFAOYSA-N 628.730 5.531 5 1 KKBF O=c1c2ccccc2c2cc3ccc4c(=O)c5c(Br)c(Br)c(Br)c(Br)c5c5cc6ccc1c2c6c3c45 150345299 PMXMXVJJWMRKLM-UHFFFAOYSA-N 722.024 9.843 5 1 KKBF CNC(=O)c1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCCCN(C)C)c([N+](=O)[O-])c2)c1 165350018 RTKGTVKXZHDBRI-UHFFFAOYSA-N 840.403 6.872 5 1 KKBF CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C1=CCC(C(=O)OC)=C(C(=O)OC)[C@]15CC)c(CC)c4CC)C(=O)C3(CC)CC 299843840 OJJPNQOIIGFOGJ-HUESYALOSA-N 690.885 8.611 5 1 KKBF O=C(NC1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236314 KLKSUMHVEDDHSA-UHFFFAOYSA-N 567.693 8.138 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)CC1 587269199 IDMOYGWMLGKGQF-UHFFFAOYSA-N 535.398 5.832 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(Oc3ccc([N+](=O)[O-])cc3Cl)c2c1 587617678 IHNORFZVGHWXEE-UHFFFAOYSA-N 574.999 6.537 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCc1c(C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619930 MGZXKGKUCNSRTF-SHDWVJIKSA-N 659.771 9.812 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587680048 NRRGAPDENAWRBI-PSLXWICFSA-N 550.222 6.116 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 936070176 MICBIPJWKDDGNL-ODXHSTHUSA-N 538.904 12.996 5 1 KKBF in-vitro CC(C)Cn1cc([C@@]2(c3cccc4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963219807 UMTALYZMKVOJKW-VONAPMJUSA-N 802.840 9.525 5 1 KKBF NCCC[C@@H](C(=O)O)[C@@]1(c2ccccc2-c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221259 XCAQEZBQRXXQOE-YFKJVSLPSA-N 772.767 6.819 5 1 KKBF COc1cc(C)c([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963222130 KKOKEQPXPVGAPU-JCVFDAPQSA-N 669.643 6.058 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356464637 QWVMSYBGKWZIIE-DUAPLDJVSA-N 552.887 11.673 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](OS(=O)(=O)O)[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356550764 SULXBRKKQHUZMV-WCTYMAGYSA-N 680.948 8.316 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@H](C)CCC=C(C)CCC=C(C)CO 2356604138 UWHQAAQADRCURG-BAOFOTJISA-N 572.918 11.019 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356706314 BOVRCQYBOHNUIF-QXUSSCGESA-N 600.884 8.655 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4045015 JOCZLKFPCWZDPE-XNMGPUDCSA-N 535.044 6.020 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154493 DWHIHAYISNOIME-LADGPHEKSA-N 563.916 5.954 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(OC)cc1 28654326 NGUIHSBUOXOWJC-KAYWLYCHSA-N 556.040 6.452 5 1 KKBF O=C(Nc1ccc(NCCCN2CCOCC2)cc1)c1cccc2c(=O)c3cccc(C(=O)Nc4ccc(NCCCN5CCOCC5)cc4)c3[nH]c12 49679288 RVUIEFHFEUEXSF-UHFFFAOYSA-N 717.871 5.454 5 1 KKBF Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@H]4ON3[C@H](C(N)=O)c3ccccc3)c2c1 82170421 PNFNACFQVJUTPG-ZXYZSCNASA-N 655.936 6.185 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C1=C2C(C)(C)C[C@H](O)C[C@@]2(C)OC1 85506201 CYOFIOWDSAGDAB-ZIRXUSJCSA-N 584.885 9.616 5 1 KKBF biogenic,in-vitro C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744663 JLFOTJPFBATTLK-DDWYMPGPSA-N 568.886 11.028 5 1 KKBF endogenous,in-man CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(C)(C)C[N+](C)(C)Cc2ccc(Cl)cc2)cc1 95564115 NBHKBEGQNUWGRE-PMERELPUSA-O 624.202 5.763 5 1 KKBF COc1cc(-c2nc3sc4c(c3c(=O)n2-c2nc3cc([N+](=O)[O-])ccc3s2)CCCC4)cc(OC)c1OC 96928932 ABNYWASQEHWTOT-UHFFFAOYSA-N 550.618 5.537 5 1 KKBF C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1 148065757 DYGAJISPDRGPCC-UHFFFAOYSA-P 506.566 5.137 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc12 169339006 VPTSTLPUEJXQFI-XMMPIXPASA-N 507.310 7.454 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC 169627360 XWRQWPHGPNINIP-OZLSVUOZSA-O 791.084 11.626 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 238787015 QNCLLPOKTCYYFJ-OMGUFREESA-N 636.749 6.703 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(C)C 586920541 MRTHDLYCYOFEEL-BLTIBDJISA-N 759.679 8.956 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587047162 SLGGTEMGUJZCLC-UMSFTDKQSA-N 766.634 9.539 5 1 KKBF CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)n1 587080531 QCCAEMIFCYBBLW-CYBMUJFWSA-N 528.952 6.333 5 1 KKBF FC(F)(F)Oc1ccc(/C=C/c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587121971 HYVPFJOZFGTFBN-WEVVVXLNSA-N 612.409 8.706 5 1 KKBF CCCCN(Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192725 ABDGJEQBPHIWLG-UHFFFAOYSA-N 515.526 5.931 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc2c1oc(=O)c1ccccc12 587607991 ILBWPNMIGXRAFS-QQHXDGSVSA-N 508.526 6.148 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3OC)c(C(C)C)c2c1 587618850 XEHTXANSFLMBGM-UHFFFAOYSA-N 530.002 6.338 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587663939 TXPBOCJIYVAPNI-UHFFFAOYSA-N 532.601 5.011 5 1 KKBF COc1ccccc1CC(=O)c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587932168 VFTPRCAHZZWUFV-UHFFFAOYSA-N 520.497 5.279 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(NCCc3cc4cccc(OC)c4nc31)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2 963035179 MLYVYVDVHSSUAJ-DJUQAAIZSA-N 511.578 5.288 5 1 KKBF Cc1c(OC[C@@]2(C)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc2c1oc(=O)c1ccccc12 963066127 CMOLOWZZHJZTMS-LUCIEEKYSA-N 837.818 9.505 5 1 KKBF C[C@]1(c2ccc(F)c(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225633 AQNUVONLCRRJMB-IEWVHIKDSA-N 647.999 6.525 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H]([C@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231759 YNRMIYZJOGAJCJ-ABPPFWNKSA-N 692.656 6.936 5 1 KKBF COc1ccc([C@@H]2C3=C(COC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1 1772587337 ALWMHTIDUQOVGQ-SANMLTNESA-N 513.546 5.404 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356446704 OYMLZZKQOAPEGO-IZNNDHRXSA-N 552.887 11.288 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053181 ULYBSQTYRYUARA-UNMCSNQZSA-N 519.863 5.555 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215038 VJLHTDQPCBFRSL-UIOOFZCWSA-N 509.603 5.951 5 1 KKBF O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(Cc3cccc([N+](=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 27407525 ARGINUMNBCUKGF-BIOQCECJSA-N 671.754 5.624 5 1 KKBF O=[N+]([O-])c1ccc(C[C@@H](CO)Nc2nc(Oc3ccc4c(c3)CCC4)nc3c2ncn3Cc2ccc(-c3ccccc3)cc2)cc1 29048674 MRCWFZGJIMNGOX-PMERELPUSA-N 612.690 6.746 5 1 KKBF Cc1c(Br)cc2c(-c3ccccc3C(=O)O)c3cc(Br)c(=O)c(Br)c-3oc2c1Br 49802544 ALEBXIVUPOFTTQ-UHFFFAOYSA-N 645.923 7.621 5 1 KKBF COc1c(OC(C)=O)cc2oc3cc(OC(C)=O)c(CC=C(C)C)c(OC(C)=O)c3c(=O)c2c1CC=C(C)C 71294530 XGJHNMLLMGPBFT-UHFFFAOYSA-N 536.577 5.748 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85558949 SPWBDEZMKCRQSX-NGPPOSSDSA-O 779.073 11.460 5 1 KKBF endogenous,in-man COc1ccc(/C=C2\S[C@H](c3cccc([N+](=O)[O-])c3)N(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 103217169 MLBDJMYDWAYTID-FWESEHMYSA-N 537.597 6.231 5 1 KKBF O=C1[C@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccccc3F)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299977 FIKRIUCAGHACBV-ZNXSGUOESA-N 713.853 7.504 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)cc(Br)c2c2ccccc12 169337993 QGGDCEFESMIKGN-HSZRJFAPSA-N 507.310 7.454 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1)Cc1ccccc1 253643381 CIZMEDUDJZCVBY-AWSIMMLFSA-N 665.064 8.698 5 1 KKBF CC(/C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 257438852 HSOIPJLINDKQOV-TVVJWFOVSA-N 568.886 11.028 5 1 KKBF endogenous,in-man C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586907972 BMCNVNGPCUIMBL-BMIWIWPCSA-N 670.851 5.564 5 1 KKBF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c(=O)oc2c1C 586917068 CSGCKOOGYTVDFA-UHFFFAOYSA-N 512.360 5.893 5 1 KKBF COc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947743 DDANESNUYACYAI-UHFFFAOYSA-N 712.534 7.084 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 586964343 YJYYPQIQMFMDTD-FQEVSTJZSA-N 531.591 5.666 5 1 KKBF O=C(Nc1ccc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc1)c1ccc(Br)cc1 586985052 XHWSUUSIPKWLIR-UHFFFAOYSA-N 516.149 5.915 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587074469 YBYHLCRLTNZPEG-HKBQPEDESA-N 512.053 7.992 5 1 KKBF O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587108935 JMOKAVNNWZCEKM-UHFFFAOYSA-N 560.440 6.229 5 1 KKBF O=C(O)c1cc2[nH]c(-c3nnn(Cc4cccc(F)c4)c3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587161733 QIVGLTPXBKTNAU-UHFFFAOYSA-N 581.947 5.944 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587343396 SHHPHYXGXFFVMU-PQHLKRTFSA-N 525.488 6.223 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C 587591170 UTAFMUKABBJCFD-ORZXGSBOSA-N 760.891 9.875 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587743978 CFSMICBNKGUYMH-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2OC)c([N+](=O)[O-])c1 587837881 AEIDQGMMOLVUFC-OQRWROFFSA-N 622.513 5.951 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587943044 JUJWSBHKUDHPMG-CNIBCPKSSA-N 918.848 6.805 5 1 KKBF C[C@]1(c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963069346 GVFAARJTDXTZFW-RIEGYYRVSA-N 804.667 8.713 5 1 KKBF Cc1ccccc1CC[C@@]1(c2cccc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228877 FGJMWNKRTSRBTQ-ROUMXBAISA-N 734.161 8.307 5 1 KKBF CCCC[C@H](C(C)=O)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233978 LBJMOBJMHLVRBZ-QJFXAWKZSA-N 631.638 6.080 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCCC[C@@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 963854364 PGGNLAHAEMWDPQ-AZZGJVAJSA-N 545.614 6.063 5 1 KKBF Cc1ccc2c(=O)c3cccc(CC(=O)OCCCCCCOc4c5c(cc6c(=O)c7ccccc7oc46)CCC(C)(C)O5)c3oc2c1C 1857635859 NUDFWJHHZQSZQX-UHFFFAOYSA-N 660.763 8.651 5 1 KKBF OCc1nn2c(c1CO)C[C@@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2 1857644549 NCNIAOMKGFRPES-URLMMPGGSA-N 616.725 7.124 5 1 KKBF O=C(NCCc1ccccc1F)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774810 PIGVUERJSDCTTG-UHFFFAOYSA-N 509.877 5.411 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28639084 YYPUUWYEZQDGGZ-FOCLMDBBSA-N 571.670 6.144 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1 34302713 BLXCIFQHKILJEZ-UHFFFAOYSA-N 522.608 8.007 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 40164428 JKQXZKUSFCKOGQ-PWPFSTEPSA-N 568.886 10.547 5 1 KKBF endogenous,in-man O=C1CN2C(c3ccccc3)=NN(c3ccc([N+](=O)[O-])cc3)[C@]2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 73404887 UTQYGDCILBVUDZ-JGCGQSQUSA-N 564.045 6.390 5 1 KKBF CCCCCCNC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4[nH]c(cc5nc6c2c(=O)n(CCCCCC)c(=O)c-6c5C)c(CC)c4C)c([C@@H](C)OC)c3C)[C@H]1C 95608550 BRYGOOAIRSPUKO-KUYURNMDSA-N 763.040 9.796 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1cccc([N+](=O)[O-])c1 103174928 IQYQLECUHNGRCU-MUUNZHRXSA-N 582.576 6.476 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccccc3OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]3COC(=O)[C@]23Cl)OCO4)cc(OC)c1OC 150588595 XXYOTDROGUSUCC-UXLTUWBVSA-N 774.584 6.324 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163995582 DRGGDBMTFKOEFZ-UHFFFAOYSA-N 688.829 7.251 5 1 KKBF COCCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165312025 ZPMMGJWAXNIQLZ-UHFFFAOYSA-N 905.946 9.121 5 1 KKBF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 586878639 HVEOTJZIWMUPLV-UHFFFAOYSA-N 582.568 7.186 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12 587017432 LYOMEAUEZJIPQG-UHFFFAOYSA-N 500.197 5.772 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4ncc(Br)c(Cl)c4[nH]3)cc2)nc1C(F)(F)F 587117936 HTKOPDXTVYLRMA-UHFFFAOYSA-N 501.650 5.213 5 1 KKBF O=[N+]([O-])c1ccc(OCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1F 587151046 PFHKVHKLIJKOMD-UHFFFAOYSA-N 510.425 5.009 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(O)cc3O)c(-c3ccc(F)cc3)c2c1 587621603 WURZXMIMUSLYNI-UHFFFAOYSA-N 549.536 5.770 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C\c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587683034 SXHPPLCRDXGDCA-ATKNNKQUSA-N 546.234 6.750 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847981 VSGZDBDJYXXAAI-IPQOISQHSA-N 507.812 6.925 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943255 SCXFWOAVAUUFAR-ZXQXYEFESA-N 918.848 6.591 5 1 KKBF CC[C@@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963045196 XMLKECIIIRHWIM-QTQRRKOQSA-N 623.612 7.268 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773387 BXVSZLZQFCSIRY-WJOKGBTCSA-N 612.038 6.896 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857576792 FEEFUMFXBBXMRF-BHVANESWSA-N 908.611 7.978 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356494215 VWIPPKPLSGQGGH-NZCKGYRVSA-N 725.155 13.463 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1[C@@H](C)CCCC1(C)C)=CC=CC(C)=CC=C1C(C)=CCCC1(C)C 2356589685 OGTQPJORVWYFHZ-BHVANESWSA-N 536.888 12.462 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158659338 KMRIOXRDVDDQGM-JCGOJSMZSA-N 817.000 7.954 5 3 KKBF C[C@H](NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4055890 BZSQOCUTHPMJNY-XGHFZOJJSA-N 511.893 5.085 5 1 KKBF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4209339 GQBOKHPHDAXHPC-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 27738002 KRVHJCNDOOSYMN-CLJLJLNGSA-N 542.057 5.584 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85955014 YMNKXGQZDVGTFM-ITWYHLCCSA-N 600.884 8.970 5 1 KKBF in-man CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)NCCCN4CCN(CCCNCc5ccc([N+](=O)[O-])cc5)CC4)CC[C@]23C)C1(C)C 95608094 BAVHRTLLHUHWSI-GKSVCVBZSA-N 816.185 8.788 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)CCCC2(C)C 100880745 JMZDCQZKLCHTFI-HPLZOGFXSA-N 568.886 11.028 5 1 KKBF O=C(CCN1CCCCCCC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCCCC4)ccc3c(O)c2c1 169716215 BXMLQQLLIRSVLM-UHFFFAOYSA-N 574.766 6.594 5 1 KKBF C[N@@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253777172 GSNBFVUNURCXIQ-LDCYWHLHSA-N 586.820 7.221 5 1 KKBF CC1(C)C[C@H]2CN(CCC(=O)Nc3ccc4cc5ccc(NC(=O)CCN6C[C@H]7CC(C)(C)C[C@@](C)(C7)C6)cc5nc4c3)C[C@@](C)(C2)C1 253992198 SCWNDIPKIKGPJD-APWOXYNTSA-N 651.940 8.342 5 1 KKBF C[N@+]12CCc3ccccc3[C@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261147793 OFVCLEVYGVDROK-LLIMXKFASA-N 572.793 6.831 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3[N+](=O)[O-])nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299837146 JIOYYIFOLCPVHU-HHHXNRCGSA-N 677.663 6.632 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3SCCc4sccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587036593 GXSXAHSCXUBQJG-SANMLTNESA-N 526.595 6.285 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc(F)cc([N+](=O)[O-])c4)[nH]c3cc21 587160142 IVUVAZQVQUGHJV-UHFFFAOYSA-N 595.495 5.696 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200345 CWNMYYVUXUSUSC-FQEVSTJZSA-N 518.573 6.983 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Cl)c(Cc3ccccc3)c2c1 587618792 VKSIPLPLJDTRGI-UHFFFAOYSA-N 521.929 5.764 5 1 KKBF CCc1ccccc1NC(=O)c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620541 DPHJBHLNOYHTQI-UHFFFAOYSA-N 508.556 5.009 5 1 KKBF O=C(O)Cc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587960415 CBURFWSWPXFICO-UHFFFAOYSA-N 520.497 5.063 5 1 KKBF CCCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 936069895 KDFFQLYROXGQFM-DHKOKREGSA-N 927.061 6.187 5 1 KKBF in-vitro Cn1cccc1CN1CCc2sccc2[C@]12c1ccccc1CC[C@@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl 962396133 FJOWNPGUWACACB-SKCUWOTOSA-N 538.500 7.334 5 1 KKBF Cc1cc(OCc2ccc([C@H]3c4cc(O[P@](=O)(O)OCc5ccccc5)ccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)o2)ccc1[N+](=O)[O-] 963085626 QKOVDVWVURSLPB-WUOBNJFPSA-N 816.756 9.121 5 1 KKBF COC(=O)c1cc(Br)cc2c1-c1ccc([N+](=O)[O-])cc1[C@]21N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188329 MEZSKSHGTCMBRH-UUOWRZLLSA-N 611.754 5.687 5 1 KKBF COC(=O)C[C@]1(c2ccc(C(=O)OC)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221049 JUUARRIYYWAJJI-GOOPYHEFSA-N 711.636 5.062 5 1 KKBF CCOC(=O)Nc1ccccc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231742 YMWYONQLKFRQLI-JADSYQMUSA-N 682.642 6.301 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C)(c2cccc(Br)c2[N+](=O)[O-])N1C(C)=O 963316931 OTNMMJPYPAUWRO-HJRZCVLXSA-N 797.637 5.424 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963367229 NJRBAQRWFFYBGB-LFGICVIVSA-N 661.110 7.595 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)C(C)(C)[C@@H]3CC[C@]12C 1857562131 ZZTZLNXZDFCYNW-CYZGCDMVSA-N 880.989 9.712 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)C[C@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857592431 IKLFQSCVNJUBQF-QDEBQFNMSA-N 585.697 6.390 5 1 KKBF C=Cc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)C(=O)[C@](O)(C(=O)OC)c4c3nc(c2Cl)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C(CC)=C1C 2356312949 NOJKTIALMGBASA-NTNANROVSA-N 921.664 13.722 5 1 KKBF COC[C@]1(C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](O)[C@H]1O 2356699231 KGVVZROPTQETMM-SCSXAFPESA-N 745.054 9.192 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](O)C1(C)C 2356706344 CFZGOCBDHAWONT-VRQIXWKPSA-N 568.886 10.403 5 1 KKBF Cc1ccccc1-c1cc(C(=O)NCc2cccc(Br)c2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 95570488 QUHSUTUFQIBWSO-QHCPKHFHSA-N 574.435 5.652 5 3 KKBF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4080547 XIXCLTYXGQWVCF-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF COc1ccc2c(c1)c(Cc1nc(-c3ccc([N+](=O)[O-])cc3)cs1)c(C)n2C(=O)c1ccc(Br)cc1 28762025 TYBRBICVEBVROP-UHFFFAOYSA-N 562.445 7.032 5 1 KKBF CCOC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O 64527477 AUUQFTABUZVSSE-UHFFFAOYSA-N 568.673 7.903 5 1 KKBF CCCN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@H]1CC=C(C)CC1 66258740 QWFONOAMEWOARC-IAPPQJPRSA-N 548.728 7.025 5 1 KKBF C[C@@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc(S(C)(=O)=O)n3C)cc2)c2cc(N)c3ccccc3c21 73224674 KIXQZNYPRUSQOS-KJLVKZSNSA-N 557.740 5.104 5 1 KKBF C[N+](C)(C)CCCCCc1c2nc(c(CCCCC[N+](C)(C)C)c3ccc([nH]3)c(CCCCC[N+](C)(C)C)c3nc(c(CCCCC[N+](C)(C)C)c4ccc1[nH]4)C=C3)C=C2 95549399 SJHIBQRUXVRNDH-UHFFFAOYSA-N 823.316 10.332 5 1 KKBF O=S(=O)(NCCCNc1c2c3ccccc3nc-2oc2ccc(Br)cc12)c1ccc2ccccc2c1 95579463 YCIBMKHJBVXPPV-UHFFFAOYSA-N 560.473 6.782 5 1 KKBF COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@H]1c1ccc(OC)cc1OC 102939294 PRRIZHZWKVBNTL-QHCPKHFHSA-N 574.586 5.174 5 1 KKBF CCCS(=O)(=O)N(CC)c1cccc2/c(=N\CC)cc3sc4cc(N(CC)CC)ccc4nc-3c12 103257743 IRFWXRYCVTWIFE-SLMZUGIISA-N 510.729 5.887 5 1 KKBF COc1ccc(CCNc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1 105113424 AIFFAGUPAWFMAM-UHFFFAOYSA-N 616.719 5.136 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 164098642 STMRQPUQCBWYAY-UHFFFAOYSA-N 669.687 6.511 5 1 KKBF CC(=O)Nc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165373770 WSMJFRWVKKXWGE-UHFFFAOYSA-N 853.398 7.945 5 1 KKBF COc1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 169324144 CECAKDDCVJSYQL-JDWOVFMZSA-N 887.134 7.731 5 1 KKBF COCCOCCOCCO[C@@H](C)c1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5[C@@H](C)OCCOCCOCCOC)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C 299809778 VVSQSYWGSHYOCY-SZAHLOSFSA-N 891.072 8.037 5 1 KKBF O=C(O)c1cc2[nH]c(COc3ccc(Cl)cc3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586977645 NVOKRBHRLZKOOQ-UHFFFAOYSA-N 591.801 6.840 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12 586997379 RCAXHAGAQZEUPE-UHFFFAOYSA-N 503.150 6.242 5 1 KKBF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1C 587166101 SPJWJYNBSNLNOC-UHFFFAOYSA-N 645.643 7.180 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)c(F)c(F)c4[nH]3)c-2cc1F 587172413 IGLUMMCXBOGTDQ-UHFFFAOYSA-N 795.591 9.037 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(OCCCN)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCN)cc1C4=O 587388566 DWCIXNZFWXKLTF-QLKFWGTOSA-N 675.785 7.440 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 587687643 ZMCQTFCSWGBINI-HWWMXSATSA-N 682.802 6.370 5 1 KKBF Cc1cc(C)n(C[C@@]2(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)n1 963029357 YOFIWJRWRHZIPD-JTSJOTPCSA-N 584.032 5.638 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(c1ccc([N+](=O)[O-])cc1)=COc1cc(O)ccc12 963174035 FSTZEUUBHYZJJM-ZJSXRUAMSA-N 532.858 5.249 5 1 KKBF Cc1ccc(Oc2c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3n2C)cc1 963213851 ICLIDEGKANWOPK-MSEJLTFDSA-N 740.725 8.151 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(F)c(O)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215501 BJVHRNVEQVRVCO-AZGAKELHSA-N 660.523 5.311 5 1 KKBF Cc1c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)n(-c2cccnc2)c1C 963218131 GCWYYQFWKCMUBJ-BZKUTMRRSA-N 689.681 6.669 5 1 KKBF C[C@@H](Oc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl)C(=O)O 963227557 COEIGQPQMWGQDD-PBHLTXKSSA-N 704.044 6.064 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cc3ccccc3c3ccccc23)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963698952 ALKITEVXWFMVGW-IAKNFJPBSA-N 672.822 7.172 5 1 KKBF COc1ccc(-c2ccc([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(=O)c3c[nH]c4ccccc34)o2)c([N+](=O)[O-])c1 963776123 MHBZNBNAESSCHH-PMERELPUSA-N 581.581 5.719 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857596648 PQHMKAUHKXMIBY-VHEBQXMUSA-N 613.751 7.315 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356484880 KOTBWDXNYNTNIY-LHEWISCISA-N 552.887 11.577 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)C(C)(C)O 2356805022 ZNJFCHTZWZJRIK-HLFYWILQSA-N 637.005 12.296 5 1 KKBF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@H](C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 28390219 YHWLBBANJNPHID-PLQXJYEYSA-N 515.566 5.265 5 1 KKBF CC(C)(C)CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccc(Br)cn12 95558306 KWXDGOQJSFKEMW-UHFFFAOYSA-N 500.484 8.697 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc4cc[nH]c4c(F)c3F)cc2[N+](=O)[O-])CC1 165386737 DTCAZEVHTUNIIP-UHFFFAOYSA-N 903.453 8.279 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238748391 GKLPOWWXUWLJQF-CRLTXKEBSA-N 771.059 12.003 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@H]4C)c(C)c3[C@@H](C)O 238772450 BZHNBYTYUKKNRE-CNDZOEFASA-N 580.729 7.213 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=CCC=5)C7)[C@@H]%10[C@@H]4[C@]31C[N+](C)(C)C[C@@]%12%151 253664585 GKXOHNJWRRFFIC-FSQJPFCWSA-N 857.028 11.788 5 1 KKBF C[C@]12C[N+](C)(C)C[C@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@@H]5[C@@]35C=%23C[C@]%215[C@]%1914)[C@H](C%17=C8[C@]1(C[N+](C)(C)C[C@@]%16%131)[C@H]96)[C@H]72 253996348 ZFZBKFKWFKDQHN-GLIIIJHHSA-N 865.007 11.558 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 257591818 WBXYNQBROQPCES-NWUVMXRJSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CCc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1Br 586977663 ONYHOYKSFBDKDD-UHFFFAOYSA-N 555.384 6.837 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(F)c(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038420 SUGIHMVSGFRTHA-UHFFFAOYSA-N 501.362 6.801 5 1 KKBF Clc1ccc(/C=C2/CCc3c2nc2ccccc2c3-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 587077448 UHKIZQXEOROFOI-VZCXRCSSSA-N 508.024 9.225 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](CCC(=O)OC)[C@@H]3C 587343490 CJULZBCWWXEUOM-DXJGTTRGSA-N 776.909 10.411 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(-c3cccc(F)c3)c2c1 587620594 DZIKRDQWYIXJHK-UHFFFAOYSA-N 535.528 6.498 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3c(C)cc(C)cc3C)c2c1 587620881 IOISCDHSJJJYCB-UHFFFAOYSA-N 522.583 5.371 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587754260 XTDOSNJSDUHQKY-JWIGPWBQSA-N 576.463 5.826 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]34CC(C)(C)c3ccc([N+](=O)[O-])cc34)c(O)c2C(=O)O1 962933187 HVOVGLOHUFONMF-NCQSXOHESA-N 591.016 5.132 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(O)c(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212345 DFTMKOFSMUIMCQ-RPLLCQBOSA-N 676.432 6.027 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cc2ccc(F)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222422 YSHVFENPZMVICV-SCAVLVJOSA-N 707.642 7.234 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](C(Br)(Br)Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231013 JNZPHHMZWNIDEB-CVDCTZTESA-N 756.154 6.349 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2([C@@H]3C=CC[C@H]2C[C@@H](C(=O)O)C3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237270 OBBIEJQXFZRXSK-VPOIFBSASA-N 655.616 5.351 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@]2(Cc3cccc([N+](=O)[O-])c3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963368144 PRWMDELCOHCZSC-VBTAUBHQSA-N 576.605 5.643 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O 1561526525 VDFVQEJGOSCZNZ-WPGVEGDMSA-N 570.902 10.793 5 1 KKBF O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772656977 ODVTXHOVWUCXAC-DHZHZOJOSA-N 500.565 5.897 5 1 KKBF Cc1cc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc([N+](=O)[O-])c2)ccc1-c1c[nH]c(=NC2CC2)c2ncnn12 1857557087 WTANOUKNZXAERM-UHFFFAOYSA-N 566.626 5.131 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(Cc7ccccc7[N+](=O)[O-])nn6)[C@@H]5CC[C@]43C)[C@@H]2C1 1857749285 LQMRXZQOIKBLGS-HIWOYVHZSA-N 905.110 9.185 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356473328 BIAXCAJWQUJNIG-VSPLEKKHSA-N 861.170 8.251 5 1 KKBF COc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)cc(O)c(C)c2C)c(C)c1C 2356796732 NMDUIRDPZACVNV-UHFFFAOYSA-N 574.849 11.432 5 1 KKBF CN1C(=O)[C@@]2(SCc3ccc([N+](=O)[O-])cc3)C[C@]3(c4cn(C(=O)OC(C)(C)C)c5ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1SCc1ccc([N+](=O)[O-])cc1 206393865 HPWGMHPCGCWUST-SNIPPNMMSA-N 947.086 8.656 5 3 KKBF O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1645232 OBXPKGBBVTUGBN-GDLZYMKVSA-N 520.570 5.740 5 1 KKBF Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2C(=O)c2ccccc2)cc1 13836071 FUDORTCRTCBTJO-QGOAFFKASA-N 519.557 5.967 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 103216627 FZYXWDUTZSIIRC-JOCHJYFZSA-N 559.501 5.623 5 1 KKBF CN(C)c1ccc([C@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 103947740 IDORBIULEJYSLL-NRFANRHFSA-N 503.584 5.663 5 1 KKBF Brc1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169324153 IPKLOQHQTQMRCV-VMVHLLGMSA-N 924.822 9.222 5 1 KKBF Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccccc3)cc21 169717056 OJLSHBNBEKODNA-RGULYWFUSA-N 800.965 5.299 5 1 KKBF Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12 198621403 BCZRVDSWUCBXQS-UHFFFAOYSA-N 533.584 6.510 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)C[C@@H](C)O1 586969089 SNHAXMZNTGMJHL-BETUJISGSA-N 529.420 5.083 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(COc4ccccc4Cl)o3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587064297 INMKLPGTFUVPTR-UHFFFAOYSA-N 578.964 7.337 5 1 KKBF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2N1 587122778 DJYCQDOTMLEJCP-OIRASMEMSA-N 575.503 6.016 5 1 KKBF O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)c2)cc1 587272651 XGQHIUQGQKUOSI-UHFFFAOYSA-N 520.954 6.385 5 1 KKBF CNc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587338197 QZWASYSNJJARFM-WNJJXGMVSA-N 528.492 5.482 5 1 KKBF COC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1cccc(C(F)(F)F)c1 587619877 LUUZDTZKECQJDT-UHFFFAOYSA-N 563.510 5.287 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@@]4(Cl)C2(Cl)[C@@]6(Cl)[C@]53Cl)[nH]c2cccc([N+](=O)[O-])c12 587645501 XBETZWAKWZAMCG-JYYMYXJASA-N 752.904 6.518 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)c(=O)c3ccccc23)c(O)c1 587667880 SPJYPINBCLLGEG-UHFFFAOYSA-N 566.618 5.074 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587696637 QGXHHUWNRAGHMH-RKNYENMMSA-N 535.797 6.361 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744388 DYYJSORLBRHSCG-SHACYNPGSA-N 500.368 5.741 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587748380 WRPWZXOXBYIFQM-QVQLBTGDSA-N 508.388 6.117 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587749686 FCKSCGBWALEHAK-JWRCQZCYSA-N 567.455 7.420 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587839010 FNIXIGWZDMYOKR-BSEYFRJRSA-N 565.417 5.205 5 1 KKBF COc1ccc([C@]2(c3cc(C)cc(C)c3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963025980 RMJDNMGPGLRGFS-ZGAWMTGXSA-N 579.700 6.752 5 1 KKBF C[C@@]1([C@H]2CC2(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228278 RGARYRSROZXHLT-PFPZSTESSA-N 595.511 5.339 5 1 KKBF CC(=O)Nc1ccc(Br)cc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230376 XTHUXEUPKSSDTO-IPZQJPLYSA-N 731.512 6.453 5 1 KKBF CC(C)NC[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242343 YGEPFKYAHWXUKD-YTWZBVJHSA-N 652.660 5.711 5 1 KKBF O=C(N[C@H](c1cc([N+](=O)[O-])ccc1Cl)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 1857554708 LHHGVCVMWIUQSX-SANMLTNESA-N 552.907 7.524 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356464636 QWVMSYBGKWZIIE-BNLRHUMVSA-N 552.887 11.673 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356622213 BIPAHAFBQLWRMC-OQYJSAOUSA-N 568.886 10.259 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4080130 SGUSZHYKMIYIBN-UPVQGACJSA-N 579.915 5.572 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154293 KBWSKNDPUWYLOL-UKILVPOCSA-N 573.480 5.029 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4204762 YWANBPZXLNMLRP-IXCJQBJRSA-N 568.026 5.505 5 1 KKBF CCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(CCCCC)c3nc(c(CCCCC)c4ccc1[nH]4)C=C3)C=C2 6003839 WJGOUPIQUOLWJM-UHFFFAOYSA-N 590.900 11.586 5 1 KKBF O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c(sc3ccccc23)[C@H]1c1ccc2c(c1)OCO2 27863144 VGWWDQBGAJLUIB-HHHXNRCGSA-N 524.554 6.586 5 1 KKBF Cc1nc(NCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 84586952 ITADQXRCRATDCL-UHFFFAOYSA-N 520.977 5.651 5 1 KKBF CO[C@H]1C=C2[C@@H](CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12 95546941 JIOLTRNVUAVONZ-NFFVQEDESA-N 770.964 10.477 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCCCc3ccccc3)c2cc1OC 105132649 SBIXHCWRPUWHHF-RUZDIDTESA-N 598.704 5.318 5 1 KKBF COc1ccc(CCNc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc3cc(OC)c(OC)cc23)cc1 105139173 JIFUMRMOOPLACP-UHFFFAOYSA-N 602.692 5.395 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 105176058 BNCNMBXEYWLCEO-VPGCXLQWSA-N 527.669 6.505 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@H]4O[C@H](COc5ccccc5)[C@@H](Oc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 169365445 PAURPGGUSMMYDO-NQVSKZMGSA-N 928.058 10.907 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2c3[nH]c4ccccc4c3[C@H]3CC[C@H](C(C)(C)C)C[C@H]3[C@H]2C1=O 195418637 KJUKQSBCDHJAIR-MAXPVWHZSA-N 501.583 5.918 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3[C@H](C2)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 255264033 RZOLZVCUZPBJJZ-OGPWYZGCSA-N 568.886 10.237 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)NCCN1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O)[C@@H]3C 473111490 BFYYLPSCKIPJQB-RJRALOAFSA-N 835.984 5.425 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010490 KUUQQRZWBAVDSD-JRXORCGPSA-N 584.852 5.864 5 1 KKBF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587018580 IMAPKAVZGLDRPN-UHFFFAOYSA-N 642.520 8.601 5 1 KKBF Clc1ccc(/C=C2\CCc3c2nc2ccccc2c3-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 587077455 UHKIZQXEOROFOI-XUTLUUPISA-N 508.024 9.225 5 1 KKBF COCCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362775 NDKRNSCHICOGFF-XYGWBWBKSA-N 524.529 6.295 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3Br)c2c1 587617365 DRLFWBJTRZLOKV-UHFFFAOYSA-N 598.353 5.898 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587869182 DIQYUHMNUDXDDB-UHFFFAOYSA-N 553.906 5.324 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 587869653 MCLUFDPTPLQULP-UHFFFAOYSA-N 547.515 5.288 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12c1ccccc1CC[C@@H]2c1cc(Cl)c([N+](=O)[O-])cc1C 962995919 PNKYSWPVHZTQBV-JQMWFGOGSA-N 659.566 7.859 5 1 KKBF O=C(O)CCCC[C@]1(c2cc(Cl)c(Cl)c(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230465 YEMBTVSLQRBNKJ-GOOPYHEFSA-N 784.989 8.318 5 1 KKBF CC(C)c1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1 1772636841 FFGRLVUXYFWSHN-UHFFFAOYSA-N 528.404 5.373 5 1 KKBF CC[N+](C)(C)CCCN[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C 1857558755 WZAOWQFGKSTFJV-AREMUKBSSA-O 513.724 7.105 5 1 KKBF CCCOCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857594993 XNBWJNPKVMJOPH-FSEMWLHASA-N 751.925 7.733 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4052725 PLLLREXODNNODP-GMAHTHKFSA-N 518.784 6.006 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153562 BHZXNQVYRANRFM-OWMKWSJFSA-N 537.544 5.119 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OP(=O)(OCc4ccccc4)OCc4ccccc4)ccc3n(C)c12 26296676 XRRGJRWLSGDQHP-UHFFFAOYSA-N 636.689 7.400 5 1 KKBF Cc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 40392646 NSXJJQSBYCBHHL-UHFFFAOYSA-N 509.610 5.229 5 1 KKBF COc1ccc2[nH]c3c(C)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(C)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 49792264 LWPNFWSXVQKVMM-UHFFFAOYSA-P 747.000 8.595 5 1 KKBF O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3[N+](=O)[O-])n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1 49898845 YAZYLBCYNOQGSJ-UHFFFAOYSA-N 724.235 7.822 5 1 KKBF Nc1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 72119850 JJBJZFCUKCRTPL-UHFFFAOYSA-N 591.637 7.409 5 1 KKBF Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OC[C@@H]5COC(C)(C)O5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95551016 GQTHTRCGPHVNJX-RRHRGVEJSA-N 786.976 12.779 5 1 KKBF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccc([N+](=O)[O-])cc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 96903853 YACDXCLEAQMFQX-FDWPCWODSA-N 572.790 8.976 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105113429 YOPDTDVSNVYZOR-UHFFFAOYSA-N 629.762 5.411 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 195297040 IODFOBPZJQDETA-VPONWTGVSA-N 559.553 5.590 5 1 KKBF CC[C@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)oc(=O)c-4c3C 253688230 NPJNBTMYAXCBCU-MDMCNTPHSA-N 827.932 5.331 5 1 KKBF CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CCC(C)C)c3c(=O)c2c(O)c1CCC(C)C 299868010 ZDYFAMIYHQWYSS-UHFFFAOYSA-N 668.960 8.839 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586944566 NAXUJVYOPYWTGF-UHFFFAOYSA-N 744.181 8.436 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c3cc(Br)ccc3n2)c1 587002664 MNGCYJSYPKEFBP-VURMDHGXSA-N 515.367 6.936 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351749 JKHOGLYVURAKCC-ZCEDJPTPSA-N 748.671 7.337 5 1 KKBF COc1cc2c3c(c1)O[C@H](c1cc(OCc4ccccc4)c(I)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587428762 QOONQCRNFOBIHK-BXKMTCNYSA-N 543.313 5.276 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1 587865825 KTDOFOXBKJSQIH-UHFFFAOYSA-N 501.417 5.736 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1cc(N3CCC4(CC3)OCCO4)ccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682347 XBCXMOBLQOYUIV-HKBQPEDESA-N 641.643 5.936 5 1 KKBF CNC(=O)c1cc([C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(Br)[nH]1 963230688 HKKAZNHFRIVCLP-WLMPYFOXSA-N 817.005 6.865 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5cnc([C@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc5ccn(c3c2)c54)[nH]1)C(C)C 1857767403 BXZRWHFFOYSOHE-BCNMRCODSA-N 791.910 6.707 5 1 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(O)c5ccccc5nc34)cc2)cc1OC 13603181 FPMXYOPUARQMFH-UHFFFAOYSA-N 521.617 6.038 5 1 KKBF CC(C)C[C@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28473550 LUXSXOXVDZUCGD-ZEZZXZOMSA-N 631.170 6.085 5 1 KKBF COc1cc2c(cc1OC[C@H]1CCCCO1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 29125995 AYTPWIWTAIZNIQ-GOSISDBHSA-N 505.527 5.536 5 1 KKBF O=[N+]([O-])c1cccc(Cc2ccc(CN(Cc3ccccn3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 49036925 ZSVVCWLBBYPQBD-UHFFFAOYSA-N 507.999 5.625 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 82136061 ATOGKCSKTIHFHG-UHFFFAOYSA-N 505.575 5.147 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C 95910018 WZKNIMMWWQHMCG-NHQCQZIVSA-N 552.887 11.673 5 1 KKBF biogenic,in-vitro O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCC1CCCCC1)OCc1ccccc1 104963930 YDLVYEVUBCPGPE-VWLOTQADSA-N 607.733 5.610 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(C)o4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190400 IVXCYEPJZXRDHM-UHFFFAOYSA-N 529.578 6.373 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@@H](C)CCC[C@@H](C)CCCCC)[C@H]3C 150362888 VLMUKTSQARJLRE-SAHCWGJYSA-N 827.167 13.429 5 1 KKBF endogenous,in-man CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Br)c3)cc2[N+](=O)[O-])CC1 165246683 BFQFFDMXXDDCOB-UHFFFAOYSA-N 908.316 8.203 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-] 165320854 BOYLYRKJYWJQKB-UHFFFAOYSA-N 817.796 8.165 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169361220 LMUCJWBRRNQUEC-UIYVHIIKSA-O 878.996 6.848 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 255261312 QOXCNWZDKKXAOL-AOXVFRMFSA-N 636.914 6.879 5 1 KKBF CN1C[C@@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%18)c%14c%19c%22c%15c%18c%23c5c(c68)c%18c%11c%12c%14%15)[C@]%215CN(C)C[C@]45[C@H]2[C@H]%17%20)[C@]3(C1)C(=C9C7)[C@H]%16[C@H]%10%13 299808590 VYNJRQTWQIYHDN-KPKFEXNESA-N 842.916 12.967 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cc([N+](=O)[O-])c(F)cc5[nH]4)c3)cc2)c1 586878637 BYOWXBKAOPNKDR-UHFFFAOYSA-N 541.447 5.706 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](O)c3ccccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587059017 LBPDOAFXXVUTQS-AREMUKBSSA-N 512.905 5.580 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12 587159073 MAGKUURVALMQBC-UHFFFAOYSA-N 508.101 5.990 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(I)ccc3I)[nH]c12 587178691 ISTNXLGQFIEHDU-UHFFFAOYSA-N 569.922 5.110 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1cc(OCCCN)ccc1-4 587337496 PPODOQDUVHLLAZ-HUZFRKAYSA-N 756.830 8.787 5 1 KKBF Nc1c([C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587546749 KLXSMKZQHYOXSZ-NEKDWFFYSA-N 528.904 6.188 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc4ccccc34)c(C(=O)C(F)F)c2c1 587620032 OZWFBFRHJHLONI-UHFFFAOYSA-N 551.527 6.154 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2C2(CCC3(CCOC3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214577 KHLLBBDXNGIPMO-QDKMBCRPSA-N 629.622 5.645 5 1 KKBF O=C1CC2(CCC2)C[C@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963221262 XCCGCCAHFOZSKW-OOOSNSGVSA-N 627.606 5.588 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)Nc3cc(Br)c(Cl)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228966 FZNQPLZTPARGCZ-UKJJDJLKSA-N 735.887 6.081 5 1 KKBF COc1ccc(Cl)cc1[C@]1(CCCC(=O)O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230820 IPZDMHYSHFVEHK-CZZIKKGSSA-N 732.098 6.630 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4n3Cc3n[nH]c(=Nc4ccccc4)s3)n(Cc3n[nH]c(=Nc4ccccc4)s3)c2c1 1857589247 KQNSFZGIGXDLOV-UHFFFAOYSA-N 702.742 6.000 5 1 KKBF COc1cc(-c2nc([C@@H](c3c[nH]c4ccccc34)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc3c2[nH]c2ccccc23)cc(OC)c1OC 1857632660 MLYRIZORTLGHTC-UMSFTDKQSA-N 623.669 8.460 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@@]46CCC[C@@]7(C[C@H](O)[C@@H]4C[C@@H]5O)[C@@H]4CC[C@@H]5[C@H](CN8C[C@H](C)CC[C@@H]8[C@]5(C)O)[C@H]4C[C@@H]67)cc3cc12 2356822108 FSKYKEMVVTVNDS-FTNTXSPXSA-N 786.198 11.281 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cccc(Cl)c3nc12)CCCNC(=O)c1cccc2cc3cccc(Cl)c3nc12 26400924 YXYJKDLWEKYZND-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 27737995 KRVHJCNDOOSYMN-FTJBHMTQSA-N 542.057 5.584 5 1 KKBF O=C(N[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 28016283 MJNVOCNEBUKIRT-VWLOTQADSA-N 541.564 5.617 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(Cl)cc1 28654210 ZPMOAAXFBGMSIP-JWQCQUIFSA-N 546.432 6.789 5 1 KKBF O=C(c1ccc(F)cc1)N(C[C@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 49778171 BDLIUAXYTCOMLC-ABYGYWHVSA-N 720.069 7.813 5 1 KKBF C1=C2C[N+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N+]3(Cc4ccccc4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 95539873 PMDWRQSBVADLQY-TZHLVZAZSA-N 769.046 8.061 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccc(Cl)cc1 103212679 SMEWSKSRZFYNCR-NDEPHWFRSA-N 572.024 7.221 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)CC=C1 140175117 MMDGAHBFSCOGTN-GEWAIPMNSA-N 530.840 11.938 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165305335 XANATGAMHCVCFJ-UHFFFAOYSA-N 917.520 10.042 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](OP(=O)(O)O)CC1(C)C 169294847 JNVAOXRVXYBACB-YOYAGENGSA-N 728.844 10.637 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C 255257269 OYMLZZKQOAPEGO-TUQMFDARSA-N 552.887 11.288 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914416 VWULDBWNDJAJLZ-YHEKLGNXSA-N 822.952 6.750 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587054011 ICMYNHGURHUHIZ-LJAQVGFWSA-N 618.138 5.294 5 1 KKBF Cc1c(I)cnn1[C@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587181943 IXHKOMDDIKBMKU-CYBMUJFWSA-N 606.376 5.564 5 1 KKBF Cc1c(NS(=O)(=O)c2ccc3nc(-c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587272682 XRBPKXCVQQAGDN-UHFFFAOYSA-N 596.625 5.529 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587692865 LXXXUZHUAOWZNG-PTFIGZPYSA-N 556.819 6.350 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692867 LXXXUZHUAOWZNG-RMKBEBRYSA-N 556.819 6.350 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C\CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933181 DGMIFZYXZKMMFC-QPQQOCSDSA-O 887.257 14.133 5 1 KKBF endogenous,in-man CC1=C[C@]2(CC(=O)N1Cc1ccco1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963226517 OLAAXELRSBDCOJ-WJVKJDHCSA-N 680.626 5.594 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cccc(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230468 YFGQQAAFTCGZTH-SDZGCHGRSA-N 763.678 7.465 5 1 KKBF COc1c(OC[C@@H](O)CNC2CCCCCCC2)cc2oc3cc(OC[C@H](O)CNC4CCCCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772598621 QRPSIFDFRNQUAM-GPOMZPHUSA-N 777.056 8.562 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCCC(C)(C)OC 2356402421 GSEWQLJSYYGYGP-UHFFFAOYSA-N 605.004 13.084 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@H]1O 2356518696 YNIWMLHSONPLJN-SLJHGYDDSA-N 759.081 9.844 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)CO 2356616009 PJEBCMWOHPBCLB-HKIDPNTFSA-N 584.885 9.376 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3C=C4C(C)(C)C[C@H](O)C[C@]4(C)O3)C(=O)O2)[C@@](C)(O)C1 2356659597 KQQRQKINDGGYIE-WSYUJFTHSA-N 630.822 7.208 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356874622 YXNCXFQILWZSCW-CHWDJHQDSA-N 853.205 13.983 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCCC2CCCCCCCCCCCCCC2)CCCCC1 29133993 BRIUTWFHOXDQNM-UHFFFAOYSA-O 502.741 8.402 5 1 KKBF CCCCOc1cc2oc3cc(OCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 40878477 YJECLZOANRGWIU-UHFFFAOYSA-N 522.682 8.036 5 1 KKBF biogenic COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(C)(C)O2 44350667 NBIYFYOXUYALBS-KSMCQINMSA-N 604.486 6.990 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC 49722730 ZOOIVTIPWBILMX-UHFFFAOYSA-N 597.737 6.226 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](C[C@H](O)CN5CCC(C6CCN(C[C@@H](O)C[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95539752 DPAPEWUYBPAMKW-LQFQNGICSA-P 778.998 6.700 5 1 KKBF O=c1c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCN6CCCCC6)c(=O)c6ccc(c7c(N8CCCCC8)cc(c(=O)n1CCN1CCCCC1)c2c37)c4c65 95547493 ZQFBWBVYJLINJC-UHFFFAOYSA-N 778.998 6.915 5 1 KKBF Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccccc3[N+](=O)[O-])n2)c1 103295193 MQIYOJBLWPKCJY-UHFFFAOYSA-N 503.613 6.373 5 1 KKBF C[N@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261111457 IDKSCGSLZJPHGN-OWIHLRRYSA-N 614.874 8.001 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(Br)cc([N+](=O)[O-])c3[nH]1)C(=O)OC2 586916038 UYQKMSHHTMKQKI-NYYWCZLTSA-N 516.348 5.048 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)C 586922859 XZTUIKCXRYTCRE-QIPHITQQSA-N 889.983 10.568 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587057458 WYRKTDJJRKDCBC-JOCHJYFZSA-N 562.435 5.706 5 1 KKBF Cc1cc2[nH]c(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)nc2cc1[N+](=O)[O-] 587125038 ZZPBRHCKFMOEFK-QHHAFSJGSA-N 569.337 7.826 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587171823 WYKCVWBJSHYTNU-UHFFFAOYSA-N 656.047 7.105 5 1 KKBF Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587631778 UCJWBBATFDIMGH-UHFFFAOYSA-N 588.935 7.224 5 1 KKBF COc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2OC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1F 587645588 FDJLCHQKHMCBCW-UHFFFAOYSA-N 502.458 5.832 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664505 AUYPHQOHQUSPHU-UHFFFAOYSA-N 669.804 7.491 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)c(=O)c3ccccc23)c(O)c1 587667502 MNFKIWKITVGGAO-UHFFFAOYSA-N 554.559 5.384 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(CC(=O)c3c([N+](=O)[O-])cccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676748 NRIWUWWXTOQIGI-SANMLTNESA-N 526.467 5.159 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(C2CCNCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033416 DTOABTISGLRSNM-YYFXGUOYSA-N 639.655 6.377 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](COc2cccc3c(O)nccc23)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229369 VVLZKGZDBIJGLH-NYQVQDRLSA-N 754.708 7.045 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963670371 ZLBMIUCZBTVIRJ-WRGCMSGDSA-N 903.049 7.905 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2cc3ccn4c5cc(-c6cnc([C@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5oc(c2)c34)[nH]1)C(C)C 1857767405 BXZRWHFFOYSOHE-SOCOFQORSA-N 791.910 6.707 5 1 KKBF CO[C@@H]1[C@@H](O[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](O)[C@H]1O 2356480738 OPGAPMWARLQMJO-DXCRMCFMSA-N 761.053 8.163 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O 2356561209 TZOLIDPPUMISNB-ZKWIFHCDSA-N 801.118 10.055 5 1 KKBF O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1 49841164 UAKCRJDDOKDASW-UHFFFAOYSA-N 724.235 7.822 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1 255199670 BIAXCAJWQUJNIG-HWLYLXIISA-N 861.170 8.251 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586969842 ZGDAFYOZPAROPH-UHFFFAOYSA-N 532.519 7.296 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012784 ZMRORASEVYMIPU-RDDMENKBSA-N 550.953 5.009 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048548 XGZQSVWTEFIZAB-KRXBUXKQSA-N 553.914 6.577 5 1 KKBF Ic1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1I 587178789 LOCJZBPDNVGLQJ-UHFFFAOYSA-N 548.125 5.536 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547830 UULVKMZUJLMUJS-YIXXDRMTSA-N 517.877 5.557 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cccc(COc4ccc([N+](=O)[O-])c(C)c4)c3)c(=O)c3ccccc23)cc1OCC 587670303 UQNYTVQFKDNLBG-UHFFFAOYSA-N 579.609 6.345 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587681419 XFFUGJNWCRTJGP-WVDJIFEKSA-N 510.157 6.143 5 1 KKBF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc3c(ccc4ccccc43)c1)N(C)[C@H](C)C2 962645411 ZQGKONHOXNULQC-LDLUVENISA-N 507.552 6.652 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962656263 ACJUPRHHVHQEJI-LOYHVIPDSA-N 533.625 5.389 5 1 KKBF COc1ccc(C2=C[C@@]3(c4ccc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214997 AMVBQHGVWTWXRT-NYQVQDRLSA-N 757.708 7.163 5 1 KKBF COc1ccccc1NC(=O)c1c(NS(=O)(=O)c2ccccc2)cccc1Sc1ccc([N+](=O)[O-])cc1 1772583677 CLFOJWLXEADWDL-UHFFFAOYSA-N 535.603 5.808 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356477225 YMNKXGQZDVGTFM-ZQCICENASA-N 600.884 8.970 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356505067 QEIVSWXZEWDIPZ-UHFFFAOYSA-N 534.872 12.408 5 1 KKBF COc1ccc(C(=O)[C@H](C(=O)Nc2c(C)cccc2C)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 206063175 CMPNEDLTHNZGFA-SSEXGKCCSA-N 551.599 5.686 5 3 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)[C@H](c2ccccc2)C2CCCCC2)[C@H]1c1cccc([N+](=O)[O-])c1 29205763 TWNAUTMQNPBBFJ-DCYROCAESA-N 561.679 6.640 5 1 KKBF CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C)CC/C=C(/C)CC[C@H]1OC1(C)C 85924873 WQKGZVZKMBRSEI-FXPRJXLBSA-N 556.919 12.597 5 1 KKBF endogenous,in-man CC(C)CC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 101506512 ZQVZLQICYMOAMF-WGPBWIAQSA-N 501.461 8.128 5 1 KKBF COCCOCCOC[C@@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169362918 PPWDJZIJJBUFKQ-INJKOVEISA-N 930.998 14.445 5 1 KKBF COc1cc2c(c3oc4cccc(F)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195434579 PHEHSSTXFCPUMR-BNAGAOJLSA-N 720.743 6.005 5 1 KKBF C[C@]12C[N+](C)(C)C[C@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@@H]5[C@@]35C=%23C[C@]%215[C@]%1914)[C@H](C%17=C8[C@]1(C[N+](C)(C)C[C@@]%16%131)[C@@H]96)[C@H]72 253996339 ZFZBKFKWFKDQHN-DGMBEGEESA-N 865.007 11.558 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3Cc4cc(Cl)ccc4O3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587080369 MKFLEPCZUGNZBY-AREMUKBSSA-N 524.916 6.175 5 1 KKBF CC(C)OC(=O)C1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC(F)(F)C1 587131338 FZUFFSVMGIMCCZ-UHFFFAOYSA-N 548.498 5.463 5 1 KKBF C[C@H](CSc1ccc(F)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587169804 AMLINROHPAAVDY-OAHLLOKOSA-N 540.572 6.880 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(Nc4ccc(O)cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587241912 DUXYLWQUVGKODK-UHFFFAOYSA-N 555.546 6.961 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@@]61Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587358289 WHVFCUOVSITVKF-ZCEDJPTPSA-N 748.671 7.337 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587698148 YIAFBPLJBDOYOX-SPSFWMDKSA-N 519.754 5.674 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(c3ccccc3CC[C@@H]1c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674687 HTJZIWGDRDACOF-YDYNHKSESA-N 602.609 7.303 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OCC)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 2356790711 FWXRGSXOHLBNIA-ODTIBIPGSA-N 931.272 14.044 5 1 KKBF CC[C@H](C)[C@H](N)C(=O)CC[C@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O 2356808043 YJWKFFNNXGHIFB-DZEDPCNMSA-N 595.788 7.293 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(=C(C)C)CC[C@]1(C)O 2356820932 FPMYHSUBVJYCMZ-ZAQUEYBZSA-N 552.887 11.743 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 2356833365 VQBDRPMWDQGRKJ-RJWIIUGYSA-N 569.654 6.612 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)(C)C)=C4C)c([C@@H](C)O)c3C)[C@H]1C 2356838382 LZLGZHFBGHVYOU-NUHNATIRSA-N 799.113 12.721 5 1 KKBF C[C@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4045094 UNXXYEXYWHCNLB-ZFNHMYRTSA-N 510.953 5.423 5 1 KKBF CC[C@H]1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC[C@@H]4CC)cc3nc2c1 26496500 ZWPUGYBFVBXUSX-VMPREFPWSA-N 543.756 6.574 5 1 KKBF COC(=O)CCCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCCC(=O)OC)s2)s1 28469874 LXKJHLCACYLUDH-UHFFFAOYSA-N 544.698 7.231 5 1 KKBF O=c1c2ccccc2oc2c(-c3c(O)ccc4ccccc34)c(O)c(-c3c(O)ccc4ccccc34)c(O)c12 72178626 VAVIEDRPAMAINH-UHFFFAOYSA-N 512.517 7.409 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85559171 PJFKKIKARAUHQB-PMGQXJSISA-O 779.073 11.460 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 85561087 JZKOHYXVBXCCCD-NEBVRQHBSA-O 753.035 10.904 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85563355 GEWKGWYRXQABQT-NLAWDJTBSA-O 829.133 12.349 5 1 KKBF endogenous,in-man C[C@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[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 95607591 WANDWRZREYOUTL-CGBNZINUSA-N 794.942 6.401 5 1 KKBF O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1 96283784 PPMYIELVJFYZKP-DEOSSOPVSA-N 558.978 5.689 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccccc4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191401 MRODIWPPUDYJFE-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4cc(OC)ccc4OC)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191466 JFOHINJEIDPEAC-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc(C(F)(F)F)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150555952 IRDLMPZDRSZNQZ-UHFFFAOYSA-N 857.061 12.933 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627180 PIAWHVAQMAJUJM-CPMYMSRISA-O 729.013 10.572 5 1 KKBF CCC1=NC(COC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716150 SPIJYUMJUFXBOQ-CZNDPXEESA-N 637.781 5.133 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Br)cc4[nH]3)c-2cc1F 587172702 KUCIRVCQDSWLLW-UHFFFAOYSA-N 759.611 8.759 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c([C@H](C)CC(=O)O)c2c1 587617189 BRJHVJIEBJYLQB-CQSZACIVSA-N 588.436 5.893 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)nc4ccccc4c3Cl)c2c1 587618082 NKWKHVQPLADCFV-UHFFFAOYSA-N 551.024 6.295 5 1 KKBF Cn1cc([C@H](C(=O)O)c2c(-c3ccc(C4CCCCC4)cc3)[nH]c3cc([N+](=O)[O-])ccc23)c2ccccc21 587647321 FUEKBDORNJLDSB-LJAQVGFWSA-N 507.590 7.499 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587691106 BYAJGTYHZRHAJY-MYYSRTQBSA-N 503.799 6.593 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@@H]3CCCCN3C)c3ccccc23)N1 587738540 PDBRJCPITRZTOI-MNSNBHKMSA-N 717.421 7.366 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C 587869313 GLUCNTBYXIYUEZ-UHFFFAOYSA-N 547.515 5.288 5 1 KKBF COc1ccc2c(c1OC)[C@](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)(c1c[nH]c3ccccc13)N(C)[C@H](C)C2 962633594 PLPFTHRCASCGSQ-HJWYETAXSA-N 535.000 5.505 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(c3ccccc3)(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)cc1 963089635 GOFQGNHRHIUAFS-YDAXCOIMSA-N 660.726 8.353 5 1 KKBF O=C(O)c1ccccc1NC1=C(Cl)[C@@]2(C[C@@H](c3ccccc3)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239320 PRRFEXFFQAFDMQ-QXVFOVOYSA-N 817.207 8.503 5 1 KKBF COc1ccc2c(c1)[C@](c1ccc(F)cc1)(c1oc3ccc([N+](=O)[O-])cc3c1C)N(Cc1ccc(F)cc1)CC2 963300722 HOFDNSWMEBQWIC-JGCGQSQUSA-N 540.566 7.286 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963583054 QFKGFZUDWYMSFM-MGBGTMOVSA-N 610.592 6.867 5 1 KKBF CCCCN(C)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(C)CCCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772631640 BJYVXTZILSKNDP-WDYNHAJCSA-N 696.926 6.621 5 1 KKBF O=C(Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)Oc1ccccc1 1857559406 HSPOBNIDGDLEAV-UHFFFAOYSA-N 552.512 7.231 5 1 KKBF COCO[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)[C@](C)(O)C1 2356283886 FNGCAJLOBCLUNP-FPMVOXOVSA-N 630.954 10.226 5 1 KKBF CO[C@@H]1[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](OC)[C@H]1O 2356706624 NQTGMGXZDSLKBZ-QXUVBIKWSA-N 775.080 8.817 5 1 KKBF O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 27439549 RSEIEKCQQOZPPH-HHHXNRCGSA-N 521.485 5.170 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85563645 YQALKEKHNCHMNB-AKZYORSNSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CC(C)c1c(O)c2c(=O)c3c(O)cc(O)c4c3c3c2c(c1O)c1c(O)c(C(C)C)c(O)c2c(=O)c5c(O)cc(O)c(c5c3c21)C4c1ccc(O)cc1 85643231 FRDONCXLMWOCKJ-UHFFFAOYSA-N 698.680 7.293 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CC=C(C)C)C(C)(C)O 85881842 KMABSCJZIWNFFA-MBGUUZMHSA-N 621.006 13.491 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3CC[C@@]21C 95563964 GUKINKOSWLNINX-FBYKQYCXSA-N 556.704 6.190 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1/C=C/c1ccccc1 103212801 DLTPKMAUYHGURN-ZXYASIKESA-N 563.617 6.908 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@@]21C 118933870 XRNDYXUMMAKXSQ-DYQRUOQXSA-N 546.857 7.618 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)C(/C=C\C(=O)O)=C3C 238772545 SAWXDSDLAAKQEY-IQMCJOEYSA-N 604.663 6.044 5 1 KKBF CO[C@@H]1CC(=O)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%19)c%14c%20c%22c%15c%19c%23c5c(c68)c%19c%11c%12c%14%15)[C@]%2112)[C@@H]%18[C@@H]3[C@]1(C4)[C@H](OC)CC(=O)C[C@@]%171C(=C9C7)[C@@H]%16[C@H]%10%13 299812123 OEFCVEKORVVPTM-DNYFPMQJSA-N 928.958 13.832 5 1 KKBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 586926246 OYLCXKSOGDNZOE-UHFFFAOYSA-N 695.750 6.685 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 586949180 TTWKEUWBTRPBQR-UHFFFAOYSA-N 508.559 6.554 5 1 KKBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c([N+](=O)[O-])c(Br)ccc5[nH]4)[nH]c23)cc1 586952759 HGGPLPMBUAKNST-UHFFFAOYSA-N 542.371 5.191 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057371 PCJWMQORXSWFHC-JWQCQUIFSA-N 521.404 7.050 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 587197595 JKOSMMOFFHNVOM-UHFFFAOYSA-N 545.642 8.922 5 1 KKBF C[C@@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322087 FZNANKQYDMJCOY-UTKZUKDTSA-N 527.719 5.595 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cccc([N+](=O)[O-])c1O2 587511073 CWWUPXYWRHYGSQ-SSEXGKCCSA-N 534.609 5.887 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1O2 587578265 VQKDVMDOGDYXJO-OOWIMERYSA-N 574.586 5.710 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c4ccccc34)c(N3CCC(N(C)C)CC3)c2c1 587620938 JPPUITQOKUWPKV-UHFFFAOYSA-N 588.690 5.564 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)c3ccccc23)c(O)c1 587667528 NRSJTZKEKJXPPH-UHFFFAOYSA-N 642.713 5.269 5 1 KKBF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 587953447 LJBKCJGAJCNVSW-NSOVKSMOSA-N 560.566 5.484 5 1 KKBF COc1ccc2c(c1)[C@@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc31)N(C(C)C)CC2 962093177 PIDBTRZYJPLVKW-PMERELPUSA-N 537.657 5.666 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683472 YMGMAYMIPWPEEK-UUWRZZSWSA-N 672.697 7.485 5 1 KKBF CO[C@H](C(=O)O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 1772569708 COERGQLNLZNYLZ-VQIIKMDRSA-N 920.885 6.167 5 1 KKBF CC[C@H](C)[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857540275 MEMCQBDMWSSWFT-ADKRDUOOSA-N 689.574 5.440 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356693404 HYLHXXFZWPOZPL-ADNHOPRCSA-N 749.086 9.806 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1CC(C)C 2356815590 CTLNRKPAAZLXRT-DCLZWXHWSA-N 813.140 12.893 5 1 KKBF COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4050716 NVKMYLQJCWPSGW-XNMGPUDCSA-N 517.582 5.318 5 1 KKBF c1ccc(-c2nc3ccccc3c3cc4ccccc4n23)c(-c2nc3ccccc3c3cc4ccccc4n23)c1 49034304 BURPIXNECTYUED-UHFFFAOYSA-N 510.600 8.929 5 1 KKBF CC1(C)C[C@H]2CN(CCC(=O)Nc3ccc4cc5ccc(NC(=O)CCN6C[C@@H]7CC(C)(C)C[C@@](C)(C7)C6)cc5nc4c3)C[C@](C)(C2)C1 49777973 SCWNDIPKIKGPJD-GFABHKKMSA-N 651.940 8.342 5 1 KKBF CC(C)C[C@@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 84732173 MOWGMPMHZLYMRM-QBFYWTLPSA-N 566.614 6.050 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCOCC1 95572241 MWSBCWJUWULOBK-WGPBWIAQSA-N 512.013 6.011 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105162892 LPEBEUOERFJKRK-QLCLTIAVSA-N 553.585 6.483 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1 136972546 IFYMEZNJCAQUME-NDYSPQNUSA-N 584.885 9.759 5 1 KKBF CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 299885640 VUDRZCHAIYUHDN-OCYHKZSESA-N 553.896 7.212 5 1 KKBF O=C(O)c1cc2[nH]c(C3(c4ccc(O)cc4)CCOCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586912663 JSJCAHRIBSSPSQ-UHFFFAOYSA-N 548.551 5.647 5 1 KKBF COC(=O)c1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c(F)c1Nc1ccccc1 587119624 ZVVANSMAUYYZQT-UHFFFAOYSA-N 554.460 6.071 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587265801 SVUSLTLXLDSXTG-LBPRGKRZSA-N 516.923 5.007 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(O)cc3)c(C(=O)C(F)(F)F)c2c1 587617747 JRRVODHJPBZBAI-UHFFFAOYSA-N 535.456 5.003 5 1 KKBF Cc1ccc(-c2[nH]c3cccc(F)c3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587636355 XWKAPJDYESNKPK-UHFFFAOYSA-N 554.490 6.570 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3ccc([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 587663575 LQMSNHKJJRFCMX-UHFFFAOYSA-N 532.601 5.011 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587678294 KGOVTSVCMCAPAL-MQJDWESPSA-N 568.241 5.444 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587692362 KILFLOMQGCDUMT-YEBMWUKDSA-N 533.781 5.763 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587839440 GYEZDWSZISOZRT-JYRCXFKTSA-N 634.524 6.096 5 1 KKBF COc1ccc2c(c1)[C@@](/C=C(\NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(C)C)CC2 962044311 MYYFBNWNRSZNAU-SQWSFHKJSA-N 519.446 5.085 5 1 KKBF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2ccc(-c3ccccc3)cc2)(c2ccc([N+](=O)[O-])cc2)N1 962627717 HPOBKWHLZRBJPV-CUBQBAPOSA-N 534.490 6.051 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(C(=O)Nc3c2cc(F)c(F)c3[N+](=O)[O-])N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962718832 VQNDEMKQSLCLPB-UXCMTWRGSA-N 689.622 5.185 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc2ccc3cccc4ccc1c2c34 963000478 WYCAIMDTZFSBGF-BHVANESWSA-N 574.076 8.002 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@H](c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963194995 YJSOEHRVOHYSFM-AHKZPQOWSA-N 555.499 5.446 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc3ccncc3o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219382 HMAYHDLISDSGGZ-CUBQBAPOSA-N 622.546 5.700 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963773386 BXVSZLZQFCSIRY-HKBQPEDESA-N 612.038 6.896 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc(Br)cc1)C1=C(COC1=O)N3 1772606584 RHCXGWQVTPVPMI-VWLOTQADSA-N 562.416 6.158 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccccc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1772635463 WHFMFGWHYWHKIT-QBDOPFNQSA-N 772.877 6.040 5 1 KKBF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc2sc(Cl)cn12 1857606953 HWMUFLKNOURYKQ-UHFFFAOYSA-N 599.880 6.292 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)C=C[C@@H]2[C@]34O)[C@@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@H]1O 2356355671 VEZYYKFJWUTUML-YOBCQPNPSA-N 845.002 5.615 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207516 BMTGQHFGCNGETA-GMAHTHKFSA-N 502.329 5.491 5 1 KKBF CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cccc(c23)C1=O 25987505 SKUMDZYNEOQKGI-UHFFFAOYSA-N 654.896 6.498 5 1 KKBF O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1)N1CCCC1 27327301 SZAQVEZCCLNZIX-AREMUKBSSA-N 559.644 5.573 5 1 KKBF COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1CCc1ccccc1 28523094 BGUUISPXZIOHRA-UHFFFAOYSA-N 533.654 6.408 5 1 KKBF CC1=NC(C)=C(C(=O)O[C@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 29204276 XICJUBHECCAKFW-BNNLYJGUSA-N 579.650 5.325 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(C)(C)O2 49889016 BNCAZAANUTUXDA-ONJOSTBXSA-N 646.523 7.561 5 1 KKBF COc1ccccc1CCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174876 JVMFVCHVXNDRSO-UHFFFAOYSA-N 509.591 6.506 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(OC)cc54)c2C)O[C@H]31 96914488 BTWUONYKONENGB-ZLHGTEGGSA-N 608.687 7.518 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165414021 CGLBRIDBQZVEDF-UHFFFAOYSA-N 871.476 9.123 5 1 KKBF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2c1c2nc(c(-c3ccc(Cl)cc3)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)c3nc(c(-c4ccc(Cl)cc4)c4ccc1[nH]4)C=C3)C=C2 169325144 JNSLOXLEOBQGSZ-QTSARACOSA-N 987.934 11.434 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3nc(c4c(=O)n(CCC)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 169368410 UOHZSFNPKBKYEI-HWUUJZMBSA-N 721.943 8.774 5 1 KKBF O=C(N[C@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587035294 UQZZEUPLDVQIAD-FQEVSTJZSA-N 653.558 8.141 5 1 KKBF Cc1cc(N(C)Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c([N+](=O)[O-])cc1F 587136357 DTAUVLQGHVPOGW-UHFFFAOYSA-N 568.517 5.837 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(F)nc(N4CCCC4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587177453 JQYRCYOEUGVDGS-UHFFFAOYSA-N 536.519 5.646 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587373285 IGRPVKKWQSBDPR-GGXMVOPNSA-N 545.544 6.162 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544103 LNQMGGNKHUVZHG-YWEHKCAJSA-N 531.904 5.646 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@@H](C)C(=O)O)c2c1 587617629 HSVFKXZUXNFCQH-CYBMUJFWSA-N 529.958 5.394 5 1 KKBF Cc1ccc2c(c1[N+](=O)[O-])[C@]1(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc31)c1ccccc1C2=O 962953226 IFWPASBXTSKRRX-MHZLTWQESA-N 508.496 5.410 5 1 KKBF CC1=C2C(=NC3=C([C@H]2c2ccc(C)cc2)[C@]2(CC(C)(C)C3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)NN1 963220990 JERQOBWPUTWRSU-OAVMGUCESA-N 796.837 7.625 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc(Br)cc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772577685 KFQKDLSBAMPESJ-UHFFFAOYSA-N 597.457 6.229 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772650168 UCPJJCPGGVBKPJ-QNGWXLTQSA-N 776.271 7.433 5 1 KKBF O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2c(C(c3ccc(O)cc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)[nH]c3ccccc23)c1 1857635860 NYZYPIMPIDIIMI-UHFFFAOYSA-N 794.868 6.393 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C 2356517035 UKZNVYFIFVPGRZ-PWUYSTFESA-N 588.917 9.390 5 1 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC 26484553 OACMSNYSFQHHBC-UHFFFAOYSA-N 535.644 5.934 5 1 KKBF O=C(OCCCN1CCN(CCCOC(=O)c2c3ccccc3cc3ccccc23)CC1)c1c2ccccc2cc2ccccc12 28637380 BYMWRZOQDHSTJL-UHFFFAOYSA-N 610.754 7.711 5 1 KKBF COc1ccc([C@@H](c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28709340 DLBLNSNJKLOGKW-DHUJRADRSA-N 501.670 8.047 5 1 KKBF c1ccc2cc3c(N4CCN(CCCN5CCN(c6ccnc7cc8ccccc8cc67)CC5)CC4)ccnc3cc2c1 49604968 DTIRRYDLFWVTHM-UHFFFAOYSA-N 566.753 6.424 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccc(C)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174912 UTVZHHZQSPQKQK-UHFFFAOYSA-N 523.618 6.814 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O 85930290 VDFVQEJGOSCZNZ-DZRLCQPASA-N 570.902 10.793 5 1 KKBF endogenous,in-man CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 102192456 PWAYOKPSDOKFKY-DNQODMRPSA-N 582.822 6.728 5 1 KKBF CCOC(=O)[C@H](Cc1ccc(OCc2cc(=O)oc3c2ccc2ccccc23)cc1)NC(=O)c1ccccc1 103285950 MPQMNVFIPHMFJL-NDEPHWFRSA-N 521.569 5.429 5 1 KKBF CC(C)=CCC/C(C)=C\C=C/C=C(C)\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC/C=C(\C)CCC=C(C)C 238735885 HSYDHMWOZMBNJR-XXYFHLHHSA-N 538.904 13.162 5 1 KKBF CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 255260563 QDCQOKGGYSYLJF-SYHWKMRNSA-N 829.307 16.544 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586947968 CBUYOYXCWAPOIL-UHFFFAOYSA-N 650.656 5.170 5 1 KKBF Cc1c(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980221 SBTCEPMFONYCGX-UHFFFAOYSA-N 517.177 6.551 5 1 KKBF COc1cc(OCc2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)ccc1[N+](=O)[O-] 587262571 XUSKKSYFVCEJAO-UHFFFAOYSA-N 637.557 5.477 5 1 KKBF CCc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617115 APBCKLZGFZVXGX-UHFFFAOYSA-N 530.400 5.877 5 1 KKBF CCOC(=O)c1c(-c2cccc(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617426 FMOUTYDATIVRJZ-UHFFFAOYSA-N 529.958 5.383 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587698137 YIAFBPLJBDOYOX-DAOPMYJZSA-N 519.754 5.674 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587848027 VZLNMZMZEQMZNS-YTEVENLXSA-N 507.812 6.925 5 1 KKBF COc1cc2c(cc1OC)[C@]1(NCCc3cc4cccc(OC)c4nc31)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2 963035187 MLYVYVDVHSSUAJ-WVXBCFDCSA-N 511.578 5.288 5 1 KKBF C[C@@]1(c2cccc([N+](=O)[O-])c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963088473 CODLLFWEVVXCGY-QWOOXDRHSA-N 554.646 7.162 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963095113 MOBGRMNFYHVHMO-JHOUSYSJSA-N 568.629 6.822 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Cl)cc2)(c2ccc(F)c(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228660 SWVVLHQPAZOATA-DWEWYUIOSA-N 744.515 8.207 5 1 KKBF C[C@H](Sc1nc(O)c2ccccc2n1)C(=O)Nc1ccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963230900 JGCSJPUHXYLHRQ-QXTFGWGDSA-N 842.843 7.501 5 1 KKBF COc1cc2cc(Cn3cc(CN4CCCc5ccccc54)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772574947 GLUCFPKTCWMVEZ-UHFFFAOYSA-N 524.621 5.620 5 1 KKBF O=[N+]([O-])c1ccc(NCCN(CCN2CCCCCC2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1 1772648713 MDWSBWZRMDSLJV-UHFFFAOYSA-N 596.523 5.734 5 1 KKBF O=C(/C=C/c1ccccc1C(F)(F)F)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772656293 REDKMAYZALKKRQ-SFQUDFHCSA-N 670.691 6.588 5 1 KKBF COc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(O)c(OC)c(OC)c4c3ccc3cc(O)ccc34)cc1-2 2356817306 DJPWZERQVGHKME-UHFFFAOYSA-N 510.542 6.274 5 1 KKBF CCC(=O)N1CCN(c2ccc(-n3c(=O)cc(C)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 64549531 FGGSYTLTZADPIB-UHFFFAOYSA-N 621.663 7.140 5 1 KKBF COc1c(O)c(CC=C(C)C)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C 85910168 VIOXRSZWTBNATA-HYARGMPZSA-N 546.704 8.324 5 1 KKBF biogenic,in-vitro CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCCC2)cc1 95560251 ZCGQKZSNOODCBF-HKBQPEDESA-O 622.186 5.661 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Cl)cc4Cl)o3)C2)cc1OC 103179625 WFQZHOHCGAKMLO-VWLOTQADSA-N 621.502 8.658 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238787542 ZQGOYEJYAYJFTL-MCNLXRNQSA-N 885.203 13.143 5 1 KKBF CCCC[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(CCCC)CC7=CCO[C@@H]5[C@H]([C@@H]7C[C@H]36)[C@@H]14)C2 299809796 XMZYCWLNJUEJHA-ALDDIGRESA-N 698.996 6.896 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])cnc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586905065 XWIDUAHNZAOHMG-REJMGZRLSA-N 574.810 8.806 5 1 KKBF CCCCCOc1cc2nc([C@@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c2cc1Br 587263468 MYAQTXMWZFMWMM-CQSZACIVSA-N 520.380 6.154 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587263637 NAYHKSZTHSBSCY-AWEZNQCLSA-N 578.525 5.642 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5ccc(Oc6ccc([N+](=O)[O-])cc6)cc5)nc4c3)o2)cc1 587271934 LPOOXMSJIGIDFN-UHFFFAOYSA-N 505.490 6.656 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2OC)c([N+](=O)[O-])c1 587611213 ZVDJAWBIBRWOBU-GRKNLSHJSA-N 620.636 5.835 5 1 KKBF CCc1c(-c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618740 SWZXEROAPMEYRU-UHFFFAOYSA-N 585.853 5.996 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680530 OQNLBWGHMUKKMX-XMHCIUCPSA-N 520.196 6.085 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587835737 XVYCMWBAVFFXSP-MHIDJAMMSA-N 702.579 9.961 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587936835 LKFUMPGPBVDSOA-HSOCMXPFSA-N 886.831 6.143 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](Cc3ccccc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587956087 SRXQBQNYLIBBRU-SANMLTNESA-N 552.586 7.220 5 1 KKBF CCOC(=O)[C@@]1(CC(=O)c2cc(Cl)ccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215952 OEOVDFLZJDUTGI-CZZIKKGSSA-N 764.527 6.807 5 1 KKBF COc1cccc([C@@]2(c3ccccc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963225032 AFHOKPVDLYRYSQ-WLMPYFOXSA-N 706.639 6.304 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cc(C)ccc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227676 QQMLONXFUCXIFU-NXVGIJDASA-N 723.735 7.063 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CSc2nc(O)cc(C(F)(F)F)n2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242158 WNGMSEUBDZEMOO-HGGZLQRRSA-N 789.701 7.019 5 1 KKBF O=C(O[C@@H]1C[N+]2(CCCc3cccc(Br)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857570128 PFUVOJKXPCHVRM-WAVDKVAFSA-N 535.502 5.470 5 1 KKBF O=C(c1cccc([N+](=O)[O-])c1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857589540 FQMHESRWNAFOPC-DEOSSOPVSA-N 511.500 5.100 5 1 KKBF NC(=S)c1cccc(-c2ccc(OCCOCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3[nH]ccc23)c1 1857611054 RCAFJDLOVMEQGE-UHFFFAOYSA-N 713.768 6.577 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C(C=C[C@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)[C@@](C)(O)C1 2356581208 OUSTUFWOJHCUGD-BDIZZZDTSA-N 648.837 6.162 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc([C@@H](C)CC)cc4-2)O1)O3 2356795075 IGQXZFHBOUMSDQ-ILNRNRJISA-N 775.642 11.839 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3[C@@H]4C=CC[C@]56C[C@]7(CC[C@H](CCc8ccc9cc%10ccccc%10cc9c8)C7)[C@H](O)C[C@@H]5[C@H](O)C[C@H]([C@@H]46)[C@@]34C=C[C@@]1(CC4)[C@]2(C)O 2356853753 RIXHLFNYHXSUEB-JBLPYFMWSA-N 738.069 9.490 5 1 KKBF COC(=O)c1c(OC(C)=O)ccc2c1c1c(OC(C)=O)c3ccccc3c(OC(C)=O)c1n2Cc1cc(OC)cc(OC)c1 1663207 YENBKIUGSOWGON-UHFFFAOYSA-N 599.592 5.576 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OCC)cc1 4217153 BKEAKGKQXSDDGH-RRPNLBNLSA-N 527.618 5.384 5 1 KKBF O=[N+]([O-])c1cn(C[C@@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(Br)n1 66078646 GBWHEWOPYHFWNC-MRXNPFEDSA-N 505.583 6.472 5 1 KKBF COC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 72176349 CFIPMCWYVCVQMA-UHFFFAOYSA-N 601.584 8.227 5 1 KKBF CC1=C(C(=O)OCCc2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1 73313251 GSEUCWFCVYVUCS-DEOSSOPVSA-N 532.515 5.586 5 1 KKBF CC1=C(CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 86007181 DCNLLBVWQNTIMR-COPPEWALSA-N 572.918 10.995 5 1 KKBF endogenous,in-man COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C(C)C 95571581 RZBHCWGNBFYSLW-GZZLJNBRSA-N 519.527 6.485 5 1 KKBF COc1ccc(-c2cc(Cn3c(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc4cc([N+](=O)[O-])ccc43)on2)cc1 95591360 WBICYXOLCMUCLM-UHFFFAOYSA-N 548.493 5.624 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@H]%13[C@@]%114C[N+](C)(C)C[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@]23C1 150617103 GIMJQUGFAHIIBH-DQGGMGDFSA-N 870.970 12.602 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccccc1)C(C)(C)O2 299819188 AQSILJUYYIOTEI-DUINHASCSA-N 578.621 5.649 5 1 KKBF O=[N+]([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 299840504 XOBIRORIUJJPID-MHZLTWQESA-N 656.559 8.122 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1)C(C)C 586920906 NXKMDUVXMRRITP-SMNNBKJMSA-N 680.783 8.194 5 1 KKBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)CC1 586926210 ONERQZLWTOLQFZ-UHFFFAOYSA-N 543.649 5.500 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)cc1[N+](=O)[O-] 587334996 KIISSMMCONZRCP-BHBYDHKZSA-N 526.520 6.275 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3nc4ccccc4n3C)c2c1 587620964 LGKXSCMDVBFANT-UHFFFAOYSA-N 553.600 6.106 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587718483 ZLLMIGFJVDSDMP-AMXDTQDGSA-N 525.296 6.931 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccccc1[N+](=O)[O-] 587749071 WWXCRCIJWFMVGV-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825407 DCDLFUNJIIEGDN-UTIDSYRVSA-N 670.581 10.550 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933207 YDFZMLWRHJTSBW-XCSDUVDLSA-O 883.225 13.685 5 1 KKBF endogenous,in-man Nc1ccccc1S[C@H](C[C@@]1(c2ccccc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1 962474413 KLSHYJKSJXCMJA-BELMCGHHSA-N 748.861 9.000 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962770801 TZYVCZQBCJHNEL-QVWWMRLHSA-N 662.577 5.810 5 1 KKBF CC1(C)CC2=C([C@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@]2(C1)c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963549083 IVDCSDQNPRADKT-PUAPYOPTSA-N 732.763 8.815 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cc([N+](=O)[O-])ccc1SCCSc1ccc([N+](=O)[O-])cc1C=O 963832761 SBVOOKKNHLZTCL-AYWVHJORSA-N 667.762 7.234 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857587520 OADBVLQLJFFNNG-LJAQVGFWSA-N 723.591 5.637 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccc(Cl)cc3Cl)c2c1 1857756521 ACFYECCIPCQXFT-AREMUKBSSA-N 546.907 6.855 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356754163 LIHZLILGNBEUKA-CHKABOGSSA-N 867.265 11.251 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356787270 ULGXMGDBVFOYRY-HPJTWKJOSA-N 570.902 10.627 5 1 KKBF O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCCO)n2)ccc1Cl 59896377 AAUGFCFQCVTDMG-UHFFFAOYSA-N 575.522 6.402 5 3 KKBF COc1cc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 773666 FLCPFIFFJAYNNZ-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1cccc([N+](=O)[O-])c1)CC2 1631527 XOWSULYKKPWVIN-NRFANRHFSA-N 508.596 5.147 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 26484103 DMBXAIHFQXVVDB-HKBQPEDESA-N 653.563 7.741 5 1 KKBF COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSCCN(C)C)cc3c3c4c(c5c6cc(CSCCN(C)C)ccc6n2c5c31)C(=O)NC4 29315923 PXLLDBDHYSZSQP-ZTALTGERSA-N 701.915 5.245 5 1 KKBF in-vivo CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc([N+](=O)[O-])cc1 82149953 LGHRROVDFNGSEJ-UHFFFAOYSA-N 516.001 6.368 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 85530353 WMLUIAYRBBKAJC-KYJUHHDHSA-O 623.770 7.004 5 1 KKBF biogenic,in-vitro O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104952445 NUKMBVQDPRCMEG-QFIPXVFZSA-N 570.549 5.274 5 1 KKBF COc1cc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc(OC)c1 105191016 UEXQVEIQNUUILX-UHFFFAOYSA-N 608.507 7.821 5 1 KKBF CCCOCCCNc1ncc(-c2ncc(-c3cc(OC)ccc3OC)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105197787 AKDCNBKYRCJDHF-UHFFFAOYSA-N 535.626 6.088 5 1 KKBF C[C@H]1CCCC(C)(C)[C@H]1CC[C@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C 114098717 YECRYLBCIYSJSO-SKYWUHBASA-N 535.002 9.962 5 1 KKBF in-man O=C1[C@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccccn3)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299973 NJXGCONVXFATGZ-CVITXJIXSA-N 696.851 6.760 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c6c6c8c8c%25c9c%11c%14c%25c9c%15c%18c%11c(c%23%19)c%24c6c8c%119)[C@H]5[C@H]%22c5c4c4c6c(c5-%21)[C@H]([C@@H]%20%17)[C@@]5(C[N+](C)(C)C[C@@]%13%165)C6=C%12[C@@H]%10[C@H]42)[C@@]73C1 169364408 SWOPXYYGQCBEHG-JGRFREQGSA-N 870.970 13.462 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H](O)[C@@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 169636622 GUHDWRQBJQZYHJ-WJPSOTKGSA-N 955.415 13.870 5 1 KKBF COc1ccc(C[N@@+]23CC[C@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@@+]8(Cc9ccc(OC)c(OC)c9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1OC 253883920 PZQLMQHTASUMAA-ZRECHHRCSA-N 889.150 8.000 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587025932 JFDQUZKVWGIWSC-GULPDURKSA-N 619.699 6.981 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037321 HMYYWAREGMBFHA-UHFFFAOYSA-N 537.651 8.176 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587265877 YEALQFOXGPOUGF-SECBINFHSA-N 518.242 5.483 5 1 KKBF CNc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330212 FYTFBELBZCBORX-IXCJQBJRSA-N 502.473 5.923 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587742911 BPACBRNXBXAYDJ-SHACYNPGSA-N 529.362 5.486 5 1 KKBF CCOC(=O)CC[C@@]1(C(C)(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242946 YUJLFKZEIKSOTO-JKFCTSDTSA-N 661.664 6.054 5 1 KKBF CC1=CC2(C=C(C)N1c1ccc(C(=O)O)cc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963243088 ZLGSDQAFHCXCNI-HKBQPEDESA-N 718.675 6.690 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)oc2ccc(-c4cnc([C@@H]5CC(F)(F)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4ccn3c24)[nH]1)C(C)C 1772616528 PONCUDWOFDHVNU-ANFUHZJESA-N 827.890 6.952 5 1 KKBF COc1cc(OC)c2c(=O)c3c(O)cc(O)c([C@H](c4ccccc4)c4cc(OC)c(OC)cc4OC)c3oc2c1 1772640769 XYYWFFZLNIOVGE-AREMUKBSSA-N 544.556 5.581 5 1 KKBF CC(=O)N1N=C(Cn2cc(-c3nn(-c4ccncc4)cc3-c3nnnn3-c3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc32)O[C@@]1(C)c1ccc(C(F)(F)F)cc1 1857600452 VOMYSKIKIIAUBN-DHUJRADRSA-N 768.116 7.177 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C[C@H](C)CCC=C(C)CCC=C(C)CC=C(C)C 2356413395 BAKFOKXZXVFRMM-BHVANESWSA-N 572.962 13.091 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)[C@]4(CC[C@H](CCc5ccc6cc7cccc(CCCCCO)c7cc6c5)C4)C[C@@]31C)[C@]2(C)O 2356846196 OKZZDOMUGREICG-RJTLORKMSA-N 776.159 9.719 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4274852 PJQNQQLWAGIEEW-VXKWHMMOSA-N 527.927 6.477 5 1 KKBF COC(=O)Oc1cc2c(c(OC(=O)OC)c1OC(=O)OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2 29570209 KEOIMFSWGDBZBW-FQEVSTJZSA-N 654.606 5.197 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccc(F)cc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64573028 SPVLXLKDUQTNJT-BSVLZEFKSA-N 579.584 5.452 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135421 AMVIJUDBVGZKJI-ROUUACIJSA-N 527.547 6.333 5 1 KKBF CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+]5(C)CCCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 95561353 FRVJBJWUCLTVEE-UVIBDDKCSA-N 516.811 5.415 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)CCCC2(C)C 104351013 ONQKWANDXQNLEJ-KVBPWOHCSA-N 584.885 9.999 5 1 KKBF in-man CCOC(=O)c1c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 169312891 IFLZFLMZIMNGNQ-UHFFFAOYSA-N 524.455 5.895 5 1 KKBF Cc1c2ccccc2c([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2[C@@H](C(N)=O)c2ccccc2)c2ccccc12 195514527 FBJNMZKOMXNOGE-LTXXGDHTSA-N 620.503 6.137 5 1 KKBF CC(C)C[C@@H](Cc1cccc(Br)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586982805 QJXGBKUCTUVOHH-IBGZPJMESA-N 611.492 7.980 5 1 KKBF N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(Br)cc1 586997703 QTDQHYOIISAPMY-JOCHJYFZSA-N 570.399 5.850 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587217674 DGHDYEPPEWBUIP-DHUJRADRSA-N 735.591 8.458 5 1 KKBF O=C(NC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237301 FQHUOFHECPJWBQ-UHFFFAOYSA-N 749.776 7.896 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)c(Br)c3)c(C)c2c1 587620012 ODNSZDHDYUHFAR-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587725342 PSWNKVHFGOMVCL-LFPIHBKWSA-N 503.343 6.012 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)cc2)ccc1C 653733660 BLWGFRLBGXRSQW-UHFFFAOYSA-N 541.568 5.300 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)O)C[C@H](C1)C21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227704 DLDWFVSPNBWXOY-YESNAEBPSA-N 758.737 5.642 5 1 KKBF CCn1c(SC[C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc(C(F)(F)F)cc1=O 963230718 HNIGUSMSSHCVRR-SXSCYYOBSA-N 852.200 7.754 5 1 KKBF Cc1ccc2c(c1)cc([C@@H]1c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)c(=O)n2CC(C)C 963241482 UHIKINCRCBZSBE-UZNNEEJFSA-N 718.719 6.838 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc(F)ccc2F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241577 VXNSZFKHHMLUMR-FKAPRUDGSA-N 685.514 6.553 5 1 KKBF O=C(O)c1ccc(N2CCOCC2)c(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 1911585380 HRTCCLVJVGBNCB-UHFFFAOYSA-N 534.421 6.200 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356510527 CDQSVJNQVDTHSI-HOWZYWLJSA-N 600.884 8.729 5 1 KKBF O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481460 SOKSUUDASROPOL-UHFFFAOYSA-N 521.360 6.677 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(OCC)cc1 4217146 STMBLMFIOGYZTG-UIOOFZCWSA-N 511.575 5.095 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1 27190608 QGCOTIUQQBOESH-LVZFUZTISA-N 571.589 6.919 5 1 KKBF CC(C)c1ccc2nc3ccc(C(=O)NCCN4CCN(C(c5ccccc5)c5ccccc5)CC4)cn3c(=O)c2c1 29395824 FVOHSYJQACJPDA-UHFFFAOYSA-N 559.714 5.108 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82150367 LCQDNMLBMDHRSW-UHFFFAOYSA-N 505.619 5.469 5 1 KKBF COc1ccccc1CCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174858 IBGZUANHGHFRIA-UHFFFAOYSA-N 507.550 6.345 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82214823 CLGUWKLIWGQLSS-RBUKOAKNSA-N 508.022 6.011 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85559054 QOKBCERXHPVQTM-PSFXPYCLSA-O 831.149 12.573 5 1 KKBF endogenous,in-man CCN(CC)CCC(=O)Nc1cccc(-c2cn(-c3ccc4cc5ccc(-n6cc(-c7cccc(NC(=O)CCN(CC)CC)c7)nn6)cc5nc4c3)nn2)c1 98209341 HZKPUBMHIBOFRM-UHFFFAOYSA-N 749.924 7.224 5 1 KKBF in-vitro CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 145539044 YYAZSYBBIFIQJT-CHTLNZIYSA-N 550.871 11.519 5 1 KKBF CC[C@H]1c2cc3nc4c(c5[nH]c(cc6[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(=O)c-4c3C 150602876 LIVRRHVNOYKMCN-LZGFQUKRSA-N 821.819 9.422 5 1 KKBF CC(C)N1CCC2(CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc(N)c(Cl)c5)c4)CC3)C2)CC1 165338885 DBJNPNXMMTWXRU-UHFFFAOYSA-N 962.014 8.879 5 1 KKBF CC1=NC(C)=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1P1(=O)OCC(C)(C)CO1 169729260 YDJXRHCTKNMBAT-ROJLCIKYSA-N 631.666 7.312 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238750721 UZEGRYXXMBFPCX-QSJQIKSUSA-N 650.732 6.146 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc(OC(C)=O)cc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962684027 YMXPIZRZOCFQTD-YTTGMZPUSA-N 620.580 6.547 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(CCC[C@@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962706602 JRDCIAPNKCERRG-LMNMAEAPSA-N 524.589 5.623 5 1 KKBF C[C@H](c1ccc([N+](=O)[O-])cc1)[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035026 ZVEIRZVFEBVVOH-IVMILYEGSA-N 580.040 6.929 5 1 KKBF C[C@@]1(CSc2nncs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214881 ADEJFDIQYSKGIP-PZGXJGMVSA-N 649.663 5.328 5 1 KKBF CC(C)(Oc1ccccc1)[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230852 IVXCFGMPKLOGIL-DHIFEGFHSA-N 639.617 6.368 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccccc2[N+](=O)[O-])N1C(C)=O 963300743 HTVMMUGFORZPBT-QFNAFUSOSA-N 844.896 5.923 5 1 KKBF CCCCCCN(CCCCCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCCCCC)CCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772619222 HIGJSIWHYOQVDX-WZYYJWNZSA-N 893.304 12.082 5 1 KKBF COc1ccc(-c2csc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 49767134 WHENRBYPOYBIGK-UHFFFAOYSA-N 517.202 5.658 5 1 KKBF CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 71317041 OQOFPNGKCXQZFG-KRWDZBQOSA-N 535.231 5.484 5 1 KKBF O=C(N[C@@H](COCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104968657 HLDZRDWTVZXIFH-QHCPKHFHSA-N 537.638 5.547 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1 165211526 PUPRYKVOWVDCIS-UHFFFAOYSA-N 859.833 7.936 5 1 KKBF CCN1CCOC[C@@H]1COc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-] 165252680 VHEKKJGOQZRDPL-PSXMRANNSA-N 915.485 8.665 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(-c4ccc[nH]4)c3)cc2[N+](=O)[O-])CC1 165344181 ZHNBAJHVCLKOHA-UHFFFAOYSA-N 892.523 9.446 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C\C=C/C=C\C=C/C=C\C=C/c1ccc(O)c(Cl)c1 238778301 CIBXARRNZIZGSW-FTNQCPRUSA-N 685.389 12.615 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299812684 LMUCJWBRRNQUEC-QDLUPCSNSA-O 878.996 6.848 5 1 KKBF COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)c([N+](=O)[O-])c3)ccc2OC)c1 299830387 IKLJVZKTGMMKIN-UHFFFAOYSA-N 567.642 6.671 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257266 CQKPBSMJTHELGB-TYUKPTCISA-N 822.950 5.146 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c(C)c1[N+](=O)[O-] 587267175 GIEIRPJLCXTPLP-UHFFFAOYSA-N 537.001 5.454 5 1 KKBF CCOC(=O)c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619225 CPMKUQQVXPPEHC-UHFFFAOYSA-N 631.507 6.767 5 1 KKBF O=c1c(-c2ccc(OC(F)(F)F)cc2)coc2c1c(O)cc1occ(-c3ccc(OC(F)(F)F)cc3)c(=O)c12 653916389 NCTKSPZGFPNQBI-UHFFFAOYSA-N 550.363 6.736 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@H](c2ccc3cccnc3c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 962569322 JZLBLOZYCDNKSP-PQHLKRTFSA-N 572.577 5.888 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)cc2OC)c([N+](=O)[O-])c1 962647615 VXGNKMVWMBPOJH-JADSYQMUSA-N 642.778 6.263 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12c1ccccc1OC(=O)[C@H]2[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 962990616 RQDHQVYKFWFALI-ZYASROCESA-N 697.140 6.465 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963187064 LEPFUKAJWQHWSR-LRHLLKFHSA-N 645.668 7.158 5 1 KKBF CCC(C)(C)[C@@]1(c2ccccc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229011 GPSGCETWTFCZRX-SDZGCHGRSA-N 665.699 7.457 5 1 KKBF CCC[C@]1([C@H](C)C(=O)OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241459 TYUALHIFSFAPEU-AHSWZQQHSA-N 633.610 5.274 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cccc(Oc3nn(C)cc3[N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963365618 JAPGIWOGUFPANX-WEZIJMHWSA-N 646.656 6.264 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@H]1C2)C=C4 1857748208 GLQSTYZXXXQLDJ-VMPREFPWSA-N 672.745 7.713 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207716 CUDJVHBJLUHQDV-RBBKRZOGSA-N 549.208 6.072 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Cl)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 71316252 WRVSNTXJIBLXRS-UHFFFAOYSA-N 598.099 6.214 5 1 KKBF CN1CCN(CC(=O)N2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)CC2)CC1 72148896 HFMILYGUZWGHPY-UHFFFAOYSA-N 691.758 5.669 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85673624 JRHJXXLCNATYLS-MDVCPGQWSA-N 584.885 9.615 5 1 KKBF endogenous,in-man COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC 95573138 YVSMMLBCZIVTSL-UHFFFAOYSA-N 516.617 7.409 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190657 MVLUTBIWWXDWLJ-XKEWOQQVSA-N 541.677 7.334 5 1 KKBF CCOC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C 150533844 UUSBITGVSBSITP-KXQOOQHDSA-N 922.574 9.749 5 1 KKBF CC1=CC[C@@H](C/C=C(/C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO)C1(C)C 255209508 FMUTWECJHLYSSS-BXTAPKRWSA-N 705.124 13.427 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221647 JRHJXXLCNATYLS-KSNJQZLGSA-N 584.885 9.615 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183050 KWZRUAOZLXOJFF-QZBYQGTQSA-O 516.702 5.287 5 1 KKBF Nc1c([C@@]2(c3ccc(Br)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587322910 IOEKYTFMQWGAPW-IRPSRAIASA-N 589.373 6.833 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962570276 KVNCJPXRNBXSDQ-VLZNPVHKSA-N 675.719 6.314 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)NCCc2cc3cccc(OC)c3nc21 963049244 BLJAWTXMRIBKJW-MHZLTWQESA-N 503.942 5.029 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 963077660 QZBQMPFXQXWPTE-ZBKIVJSUSA-N 592.048 6.019 5 1 KKBF CC(C)CO[C@H]1C[C@@]2(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C 963217903 DNDOPSKELXHCRE-IYKVEEHISA-N 645.665 6.135 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(F)cc2F)(C2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222716 LOGUQDGNAWBQLS-RYWJPUDZSA-N 685.636 7.181 5 1 KKBF CCc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963239288 OYEJIVLPUGZUEA-IGKIAQTJSA-N 615.620 6.182 5 1 KKBF CC(C)(C)OC(=O)N1CCN(C[C@@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963242227 XQDSTEGLUDYATL-NYQVQDRLSA-N 858.699 7.028 5 1 KKBF Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NCc5ccccc5)ccc4[nH]3)cc2)c1[N+](=O)[O-] 1772616660 DZLXWPPNKYMVMV-UHFFFAOYSA-N 544.571 6.355 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc(F)cc1F)C1=C(COC1=O)N3 1772641929 IPFVJSWNRCWEKI-RUZDIDTESA-N 519.500 5.674 5 1 KKBF CO[C@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2ccc(C)c(C)c2C)C(C)(C)C1 2356629820 RHCKURBVJKJSII-KDXMTYKHSA-N 562.882 11.787 5 1 KKBF COc1cc2c3c(c(-c4c5c6c(cc7c(c6c6ccccc46)OCO7)CCN5C)c4ccccc4c3c1OC)NCC2 2356786320 ZXYQDFOAYWYAGC-UHFFFAOYSA-N 554.646 7.673 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C 2356804000 AACXJFORHWGYIN-UHFFFAOYSA-N 566.914 12.563 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccccc3)C[C@@H]2c2ccc([C@H]3CC(c4ccccc4)=NN3C(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 49841173 UDWNQHVHTRBVSJ-LQFQNGICSA-N 726.844 8.599 5 1 KKBF C[N+](C)(CCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 59718054 LKQJCXDBXUUBGF-UHFFFAOYSA-N 598.150 7.081 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82148730 BNCNMBXEYWLCEO-SBUWMIOTSA-N 527.669 6.505 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NC3CCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 82174105 NLNBPORRJWQQGB-UHFFFAOYSA-N 512.422 7.504 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C(=O)O)c(C)c1C 95636107 YIQWJSYFQYIIKG-OOJPSBAISA-N 558.806 11.107 5 1 KKBF in-vitro O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1 98083929 UDMIIQOXPNCSHD-XIFFEERXSA-N 591.627 6.952 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 101249994 JDZXLEPJWLCESI-XYRIACETSA-N 566.658 6.002 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(SC)cc3)C2)cc1OC 103171704 IMGDXSCNUSMHOJ-DEOSSOPVSA-N 532.647 6.813 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2CCN(CCCNc3c4c5ccccc5nc-4n(C)c4ccc(Cl)cc34)CC2)c2cc(Cl)ccc21 150573612 RTFFXIBPQNMFMI-UHFFFAOYSA-N 729.760 9.205 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5C)C=C4C)c(CC)c3C 238759262 PYSOBKREEPSNLX-UHFFFAOYSA-N 508.666 7.501 5 1 KKBF CCCC[C@@H]1[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@]68c9c5c4c(c-%14c9[C@H]%15[C@H]%18[C@@]%206C[N+](C)(C)[C@@H]8CCCC)[C@H]2[C@@H]%13%10)[C@]73C[N+]1(C)C 253673647 AGEJMTLSUFCHJY-MTEDRYPESA-N 983.186 15.719 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253921149 SPVLXLKDUQTNJT-CLGPCEASSA-N 579.584 5.452 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473182994 FSWJTBGGRGOWRE-JYNHGTGJSA-O 558.764 6.193 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586969672 VLFHYMXUTSOTQQ-UHFFFAOYSA-N 512.429 7.228 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587200354 YVNRTLKXRCKMLZ-VWLOTQADSA-N 502.571 6.201 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCc4cccc([N+](=O)[O-])c4)[nH]c3cc21 587269440 COFMQWBJPCUDEW-UHFFFAOYSA-N 605.559 5.675 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(Br)cc1 587618447 QFABDMXKTCYTDY-UHFFFAOYSA-N 602.419 5.056 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587716923 WMRBIVOXLJDUMX-NPMABZOXSA-N 555.391 7.431 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(Cl)cnc3c2OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220802 IPKOMTVSHIUAGV-OZXSUGGESA-N 675.006 5.378 5 1 KKBF C[C@@]1(c2cc(Br)cc(Br)c2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227705 QVSBZLWKCDNBEI-ZOYWYXQUSA-N 768.371 6.840 5 1 KKBF C[C@]1(c2ccc3c(=O)cc[nH]c3c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230224 XBANLRDRNPBUIA-WJVKJDHCSA-N 662.611 5.574 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380298 IYVBPIVLFRZZLM-QXDWOSFHSA-N 618.686 7.202 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@@H]3C 963730412 MNKPUCNZGZMDPW-SXAJXUFSSA-N 927.071 9.639 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857571178 NSAXMHPVGPTXQW-NZXXESNDSA-N 679.535 5.340 5 1 KKBF CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)c(Cl)c2)cc1 1857606593 VKFOUBIRECLKHZ-UHFFFAOYSA-N 503.513 8.252 5 1 KKBF O=C(c1cccs1)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1 1857653664 GGRCPILWDJZRMH-UHFFFAOYSA-N 523.618 5.596 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@H]3C 2356335756 CCVDEFXTCMRJQH-XXBNENTESA-N 652.748 6.898 5 1 KKBF CC(C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356520919 DCNLLBVWQNTIMR-ZPGRZCPFSA-N 572.918 10.995 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4208304 JBSNZMLJHFGYLI-NOZRDPDXSA-N 526.420 6.607 5 1 KKBF COc1cc2c(cc1OC)CN(CCCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 26482214 URQXQWYNIQQOOO-UHFFFAOYSA-N 577.681 5.950 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N(C)C)c21 28524758 HINXXCUVSUVNTD-UHFFFAOYSA-N 542.662 5.277 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(C)(C)O2 44281380 DLUVQIYDZBAFKG-YBKGWWTBSA-N 614.492 6.446 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 62234675 HRQKOYFGHJYEFS-LUEBOSNGSA-N 536.888 12.772 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3CC 114610708 LATJJRAQQPMHKF-UWJYYQICSA-N 536.676 7.326 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)C 238743415 CTLNRKPAAZLXRT-YYNGGPPWSA-N 813.140 12.893 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238763759 QYHGKEOUVBHUAA-QLSPAKFOSA-N 785.086 12.338 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@H]2C(=NO[C@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 254048445 XVTUKPZGODDSDY-DTMAMFPHSA-N 914.969 10.800 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 299868002 ZCZTWAKGRMWSEI-MGBGTMOVSA-N 608.739 5.591 5 1 KKBF Cc1oc(-c2ccsc2)nc1Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587027267 UJRYLIQBODUQGC-UHFFFAOYSA-N 549.564 6.461 5 1 KKBF O=C(N[C@H](Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587032850 DFLMOCBKEYTBMR-NRFANRHFSA-N 574.662 7.378 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055211 KZCULLVCQMLSTB-OAQYLSRUSA-N 530.415 6.531 5 1 KKBF C[C@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587069062 HQSRYQUNNBBFTF-OAHLLOKOSA-N 552.970 6.875 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575267 ILAHVDFKDSISHL-BHDXBOSCSA-N 551.551 7.000 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@@H](C(=O)O)c3cccc(Cl)c3)c2c1 587618759 UFHZTIVLGKUMIY-VWLOTQADSA-N 626.474 7.076 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(Cl)s3)c2c1 587619263 FSFJBWVBBBVSMV-UHFFFAOYSA-N 559.931 5.850 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc4ccccc4c3)c2c1 587621042 MFXZWZAVRKQYSO-UHFFFAOYSA-N 530.562 5.599 5 1 KKBF CCC[C@@H](CC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782009 OQLAOVNDWJADLK-SFHVURJKSA-N 514.420 6.595 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc([C@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)o2)c(Br)c1 962635772 IUORGNGQOQBCAP-SKCUWOTOSA-N 530.422 6.454 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962721233 WRLQLIJIBGMDTF-HHDOLNPSSA-N 727.768 7.745 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C(C)(C)O)CC[C@]1(C)O 1561526512 VDFVQEJGOSCZNZ-FESLQNJUSA-N 570.902 10.793 5 1 KKBF O=C1Nc2ccc(F)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(Cl)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857572504 PZTGIYJKAWHJTC-SKTIGWRFSA-N 568.992 5.958 5 1 KKBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)cc1)C2 1857762090 ZSNTZBXURBGVDN-VWLOTQADSA-N 539.510 6.680 5 1 KKBF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc([N+](=O)[O-])c2)n(-c2ccccc2)n1 1857768024 LXKKOFJQZODRTG-UHFFFAOYSA-N 589.560 6.049 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@]1(C)O 2356706766 SKUYMQDJUIKEAR-WGWVWGEFSA-N 586.901 9.598 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 27182275 PPOJQMNFXYFAKB-KNTRCKAVSA-N 592.007 7.643 5 1 KKBF C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1 38154946 VZYGVCXPARHAQA-UHFFFAOYSA-O 564.794 7.458 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1 95559043 IRQNZOGGZGSWQD-VEEOACQBSA-O 622.186 5.611 5 1 KKBF C[C@H](Oc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O[C@H](C)C(=O)O)Sc1cc(C(C)(C)C)cc(c1O)S2)C(=O)O 150574416 WCANSSIQRDCDQV-PSWAGMNNSA-N 865.214 12.910 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165207840 PMINCQYESRJIDQ-UHFFFAOYSA-N 901.958 9.885 5 1 KKBF Cc1cc(O)c2c3c(=O)c(O)cc4c(O)c5c(O)cc(O)c6c7c(=O)c(O)cc8c(C)c1c2c(c87)c(c56)c43 238781732 PHOKTTKFQUYZPI-UHFFFAOYSA-N 504.450 5.081 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 257501570 OFNSUWBAQRCHAV-LSSLYKPRSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CCCOc1ccccc1C[N@+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1OCCC 299811182 LXMBFDTVWSEIPZ-YWSWRHJRSA-N 781.224 10.276 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1 586922989 NYWXFKLTVSNDDH-MUUNZHRXSA-N 641.621 6.580 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)[nH]c2cc1[N+](=O)[O-] 586945186 ZZDYPORHWYBRCE-UHFFFAOYSA-N 579.978 5.971 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 586959467 OJKUMJZNLXMWJT-FQEVSTJZSA-N 565.490 6.520 5 1 KKBF COc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1OC 587172254 DWPHUXCOVRHZDT-UHFFFAOYSA-N 740.767 8.013 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(-c6ccccc6[N+](=O)[O-])o5)nc4c3)cc2)CC1 587264241 DLDCBHZYERZRMR-UHFFFAOYSA-N 550.619 5.440 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2[N+](=O)[O-])c(OC)c1 587507187 AWBMRVRGSFZMGQ-VWLOTQADSA-N 503.507 5.768 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(-c3ccccc3Br)c2c1 587618119 MVDNQYLLUIJLJH-UHFFFAOYSA-N 592.471 7.290 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CC3)c(NC(=O)OC(C)(C)C)c2c1 587620281 AORRQKQJNXCMNF-UHFFFAOYSA-N 502.549 5.110 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCOCC3)c(-c3ccc(F)cc3)c2c1 587621220 QNKMCHDBDSTKEW-UHFFFAOYSA-N 525.558 5.586 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN31)[C@H](c1ccc([N+](=O)[O-])cc1)CC2 962645685 XYPLLUOIAYPTMW-LHSWRAOPSA-N 561.682 6.333 5 1 KKBF C[C@@H]1CSc2ccc(Cl)cc2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240593 RBGMWODBKPRQCS-GUDGHDIBSA-N 688.114 7.108 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccc([N+](=O)[O-])cc1)c1cccs1 963904268 PYQSNQQWWIROJJ-ZBLYBZFDSA-N 508.596 5.893 5 1 KKBF O=C(NCCc1ccccc1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857655274 ZRINQCBHQPISRG-LJAQVGFWSA-N 537.641 6.338 5 1 KKBF O[C@@H]1CC[C@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c(c-8c8c%18c%17c%17c(c%19c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c5c(c6%10)c5c%28c%25c(c%13c%24c%14c%22c%16c%17%21)c%115)CC%27=C([C@@H]%20[C@H]%23%26)[C@@]%192C1)[C@@H]%18[C@@H]3[C@@]41C[C@H](O)CC[C@]871)[C@]9%15%12 1857741895 FGFVZUYXCJJQFG-UJSFCTOFSA-N 860.927 12.792 5 1 KKBF O=C(Nc1ccccn1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857769970 LGRUVLYQRJTUBF-RUZDIDTESA-N 510.575 6.012 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356388288 YZHIJCLHPFRXMT-MVRBIKRMSA-N 723.139 13.239 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)C(C)(C)O 2356681202 LGDWPFWIHIKTNI-AHWRLPIXSA-N 867.265 11.704 5 1 KKBF CC[C@H]1CCCC[N+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+]3(C)CCCC[C@H]3CC)ccc1-2 26637005 UXGPPDHCFWEFPK-SCAUKORFSA-P 574.810 6.373 5 1 KKBF CC(C)N1CCC(NC(=O)c2cc3cccc([N+](=O)[O-])c3n2Cc2cc(-c3cc(Cl)cs3)on2)CC1 28465576 NIQLSRGENRRRBP-UHFFFAOYSA-N 528.034 5.570 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(OC)cc1 28654278 CSFRTUCDLGCBRB-VSGBNLITSA-N 636.510 6.815 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(O)cc3cc4oc(C)cc(=O)c4c(O)c3c1OC)c(O)c1c(=O)cc(C)oc12 60091784 SALDPLGRISOGMC-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 82136167 UPVCXLHYQUAGFR-UHFFFAOYSA-N 525.609 5.766 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82224941 GZDPLSFOVZNTJX-UHFFFAOYSA-N 513.573 5.896 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85542420 JKQXZKUSFCKOGQ-KVYJCQLGSA-N 568.886 10.547 5 1 KKBF biogenic,in-vitro CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1 101522043 JTUQQNGPPZILDJ-YEJXKQKISA-N 531.578 5.181 5 1 KKBF CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n(C)c1C 150536470 YIWXRYUKSQGNMX-KXQOOQHDSA-N 921.590 9.241 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c(=O)n(Cc6cc(C(F)(F)F)cc(C(F)(F)F)c6)c(=O)c6c(C)c(cc1n2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)OC 165353196 YBEYBVXHHYXICN-GTFGCAHESA-N 835.846 10.019 5 1 KKBF O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12 169337859 CLWVBHOONGBPQC-RBZFPXEDSA-N 510.305 7.903 5 1 KKBF CC1(C)C[C@H](c2ccc(Cl)cc2)[C@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)CO1 261079632 BNANQJKSRMTGIB-RRTCDKLQSA-N 908.421 8.398 5 1 KKBF COc1ccc(NC(C)(C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587200844 AHVLCBSGBOLYQO-UHFFFAOYSA-N 535.556 6.201 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cncc([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587221898 WPSWXVJPRMGPKF-PGUFJCEWSA-N 657.683 7.090 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Oc3ccc4cc(Br)ccc4c3)c2c1 587617989 KZWLSVNOUWRFRX-UHFFFAOYSA-N 582.432 6.902 5 1 KKBF CCOC(=O)Cc1c(CC2(O)[C@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C(Cl)(Cl)[C@@]6(Cl)[C@](Cl)([C@@]2(Cl)[C@@]46Cl)[C@]35Cl)[nH]c2cc([N+](=O)[O-])ccc12 587645357 RTJFEZMHOTWLNT-CEAAISQSSA-N 752.904 6.518 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937419 RKMHBFLGPNXZDG-FCSNSAQZSA-N 886.831 6.358 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](C[C@H]2CCC[C@@H](C(=O)O)C2)(c2cccc(C(F)(F)F)c2)N1 963029487 VDQQPOGIXWICFX-KWYRYCQTSA-N 653.701 7.378 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@@]2(c3cccc([N+](=O)[O-])c31)c1c(ccc(F)c1F)C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963035776 JDDYOKLIGHZALW-UKZNZPTOSA-N 703.610 6.878 5 1 KKBF O=C(O)CSc1nc2sccn2c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230151 WMQPBDZXKFDQRM-DHLKQENFSA-N 717.694 5.444 5 1 KKBF Cc1cccn2c(Br)c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc12 963231818 ZJHYDYPQWTVHNZ-RPLLCQBOSA-N 714.485 6.277 5 1 KKBF CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240675 RNSHVQCJAWKEEL-LJSIFDMSSA-N 955.584 9.451 5 1 KKBF COc1ccc(OC)c([C@]2(c3cccc(OC)n3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963242163 WPTJHGGOJLRSHC-KBBVOBCMSA-N 748.701 6.182 5 1 KKBF C[C@]1(c2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963444291 FZNOEQMGRDTBBM-IEWVHIKDSA-N 616.457 7.590 5 1 KKBF O=C1Nc2ccc(Cl)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(Cl)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857618592 FDYYOUWPAXHBDI-SKTIGWRFSA-N 585.447 6.472 5 1 KKBF CN(C)CCCNCc1ccc2nc3ccc4cc5cc(CNCCCN(C)C)ccc5nc4c3cc2c1 3933053 NHTBLWMLKNYBKI-UHFFFAOYSA-N 508.714 5.172 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215671 LDNMWUOYWCLBPR-DQEYMECFSA-N 500.039 6.876 5 1 KKBF C=Cc1c(C)c2cc3[nH]c(c(CC(=O)O)c4nc(cc5nc(cc1[nH]2)C(C)=C5CC)C(C)=C4C(=O)O)c(CCC(=O)O)c3C 38154159 ABNZRAIPVHBMKN-UHFFFAOYSA-N 594.668 6.575 5 1 KKBF O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CCC1CC2 72121210 OEMAFJPJPSVKLB-XJTURVMTSA-O 667.871 7.112 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCC(=O)C[C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1 73196675 SVZYTEKKTSFUFQ-QLXVIALPSA-N 636.742 8.658 5 1 KKBF C1=Cc2cc3ccc([nH]3)c(-c3c4nc(cc5ccc([nH]5)c(-c5c6nc(cc7ccc(cc8nc(cc9ccc5[nH]9)C=C8)[nH]7)C=C6)c5nc(cc6ccc3[nH]6)C=C5)C=C4)c3nc(cc4ccc(cc1n2)[nH]4)C=C3 96077619 KFVJBQGBBZTRQL-UHFFFAOYSA-N 927.048 13.928 5 1 KKBF in-vitro COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4F)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191250 ZHWJAFGFNCZYJV-UHFFFAOYSA-N 543.580 6.611 5 1 KKBF COc1cc(/C=C/OC(=O)[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 150587022 QZENZUPUZLKGQA-DQDFALQKSA-N 651.800 8.188 5 1 KKBF COC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc(N)c(Cl)c3)cc2[N+](=O)[O-])CC1 165227997 DRVLBKJZDOQUQT-UHFFFAOYSA-N 906.934 9.193 5 1 KKBF CO[C@@H]1CC(=O)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%19)c%14c%20c%22c%15c%19c%23c5c(c68)c%19c%11c%12c%14%15)[C@]%2112)[C@@H]%18[C@@H]3[C@]1(C4)[C@H](OC)CC(=O)C[C@@]%171C(=C9C7)[C@@H]%16[C@@H]%10%13 299812124 OEFCVEKORVVPTM-FEFFCTQKSA-N 928.958 13.832 5 1 KKBF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)ccc2s1 587034825 ZLJMVAVWUIJMQX-UHFFFAOYSA-N 663.664 6.392 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(Cc3ccccc3Cl)c2c1 587617808 KCWCESJCHVZYGM-UHFFFAOYSA-N 548.020 6.797 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2Cl)cc1[N+](=O)[O-] 587693988 KOGHRSGEGWEZBS-BZQUYTCOSA-N 533.825 6.835 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587752009 PNZVJMHHZFQDGI-OQRWROFFSA-N 576.463 5.826 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069866 NYTQKXXVJXMQSW-PSAPNGSVSA-N 983.469 14.650 5 1 KKBF in-vitro CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963173997 AFWHMQZIGZZKGP-SEXAOGGLSA-N 648.063 6.177 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](c2ccc(C)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963363419 DEDDZNMIMATBLD-YFXFWNCGSA-N 675.137 7.903 5 1 KKBF COc1cc2cc(Cn3cc(COc4c(Br)cccc4Br)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772614185 JUKKNQPFLCIHAR-UHFFFAOYSA-N 643.332 6.771 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3[C@H](C)OCCOC 1857547584 KUQYNZSSNJWKLG-DDZLNHKNSA-N 723.871 6.953 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356554720 WDDWAHBJFHEOHV-DIPNUNPCSA-N 570.902 10.938 5 1 KKBF COc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)CCC=C(C)C)c1OC)C[C@H](C(C)(C)O)O4 2356682840 WHIKMGMWUDUCSR-XMMPIXPASA-N 508.611 5.979 5 1 KKBF CO[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](OC)CC2(C)C)C(C)(C)C1 2356706308 BEKXYCLKRAXDOV-XPSQVAKYSA-N 596.940 11.856 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158659600 KMRIOXRDVDDQGM-NDOUMJCMSA-N 817.000 7.954 5 3 KKBF C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4 44307900 RDKXRJIBKUCXNT-UHFFFAOYSA-N 544.835 6.627 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 100772310 KCYOZNARADAZIZ-QOZCLEOHSA-N 584.885 9.999 5 1 KKBF endogenous,in-man Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 102958034 MSCQURKGRFNAES-QOEXFKEZSA-N 605.694 6.529 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 138107220 ABTRFGSPYXCGMR-VYAGTSDHSA-N 552.887 11.743 5 1 KKBF O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12 150612306 LYFIIMCWBKDDHL-UHFFFAOYSA-N 807.308 9.727 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163914684 HXQCDFOKLLUSDD-UHFFFAOYSA-N 799.029 9.838 5 1 KKBF CC(C)CC[C@H](C)OC(=O)[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](C)CCC(C)C)NC(=O)OCc1ccccc1 169371767 SWCZPLSYIQCKHS-FSRIWSFDSA-N 803.932 6.007 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627225 GGKVFGLINBBXFU-GKEUTSOASA-O 769.078 11.518 5 1 KKBF CCC1=C(C)C2=Cc3c(C)c(CCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C)c(C)n3[B-](F)(F)[N+]2=C1C 195313489 SMXZAJUQPXWDTN-UHFFFAOYSA-O 612.572 7.789 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587072964 ADNSFBPLIKSVLT-QHCPKHFHSA-N 535.826 6.356 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)cc4[nH]3)c-2cc1F 587171867 BTYZYPZQYSJUSQ-UHFFFAOYSA-N 903.890 9.816 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)c-2cc1F 587173034 RCVJCDYPIRXBAQ-UHFFFAOYSA-N 870.338 9.450 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587244890 OJLNGVPPNFUTSC-UHFFFAOYSA-N 508.509 6.562 5 1 KKBF COc1cccc(-c2cc(-c3c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c3C)nc3c2oc2ccccc23)c1 587363146 QLFSQXMECOWJKY-UHFFFAOYSA-N 525.561 8.054 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1cc(OCCCN)ccc1-4 587580558 SCHTVXAUNFYROB-WYSKCGSCSA-N 740.812 8.251 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(/C(=C\NOCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccs1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672492 JQUWPVHURRSTQI-AZODLTMGSA-N 697.692 6.245 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc(F)cc(Cl)c2)(c2cccc(CN3CCC3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218419 SDIHCEOEOCVARC-HXOSKORISA-N 779.177 7.759 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(Cl)c(OC(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236404 MKGUVYXCTAWRRN-IGKIAQTJSA-N 699.978 7.110 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccnc(Cl)c2)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236937 NHISGSVHJDHRQZ-UBOZLPQGSA-N 657.035 6.171 5 1 KKBF CC(=O)Oc1ccc([C@@]2(c3c(F)cccc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963241479 UFONOOOETGDXPG-GSSDHLSPSA-N 751.651 6.964 5 1 KKBF O=C(CSc1nc2cc(Oc3cccc4ccccc34)c(Cl)cc2[nH]1)Nc1ncc([N+](=O)[O-])s1 1857567415 VAUQMHDVQIBXHF-UHFFFAOYSA-N 511.972 6.257 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@H]1C2 1857629764 ZJHGUDAOUWWULU-VMPREFPWSA-N 672.745 7.713 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C[C@H]2C(C)(C)CCC[C@]2(C)O1 2356727057 FSLLIPKSVXRYJI-DFUITMLUSA-N 552.887 12.022 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)C(C=CC(=O)O)=C3C 2356856541 SAWXDSDLAAKQEY-DHUJRADRSA-N 604.663 6.044 5 1 KKBF CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 13646412 QKVHGMOFMMASRA-UHFFFAOYSA-N 502.611 6.126 5 1 KKBF COc1cc(/C=C/C(=O)OCCN(C)CCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28637726 URJHANPMNWILAN-BUHFOSPRSA-N 543.616 5.364 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563206 XEIXOZPOEUOVNQ-FYOVADIISA-O 883.225 13.685 5 1 KKBF endogenous,in-man O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc([N+](=O)[O-])cc1)N1CCCc2ccccc21 100706012 SWHNWNSMEKFKCM-UHFFFAOYSA-N 511.563 5.211 5 1 KKBF C[N+](C)(CCOC(=O)CCCCCCCCC(=O)OCC[N+](C)(C)CCOC(c1ccccc1)c1ccccc1)CCOC(c1ccccc1)c1ccccc1 150551703 RBJGFITUQHYGDE-UHFFFAOYSA-N 767.064 8.959 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255222278 KBPHJBAIARWVSC-YACWTNHMSA-N 568.886 10.403 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(Br)cc([N+](=O)[O-])c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586906913 GCLACBYIJDLCPO-ONWXGKMSSA-N 692.648 5.139 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-] 587329526 YGFGHTYXERBTGV-PQHLKRTFSA-N 547.966 7.255 5 1 KKBF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587531458 GMNXTKODKCFGNF-DXQCBLCSSA-N 660.725 10.021 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587724366 HIEDGYISGCIZGC-SAHAZLINSA-N 509.734 6.705 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587749542 ZGWCWJUBMUQPKH-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](c1cccc3ccccc13)(c1cn(CCCCCF)c3cc([N+](=O)[O-])ccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625336 HLABAGAGNQQPJK-PUAPYOPTSA-N 693.772 8.583 5 1 KKBF COc1cc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 962931362 BDOUKVVGOKIUOZ-XCTYOCKRSA-N 723.112 5.073 5 1 KKBF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)N(c1ccc([N+](=O)[O-])cn1)O4 263590919 FYACXXKILCLQNE-VTKGNDSKSA-N 549.756 7.267 5 3 KKBF O=C(c1ccc(F)cc1)N(C[C@@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 3964945 BDLIUAXYTCOMLC-IRPSRAIASA-N 720.069 7.813 5 1 KKBF COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC 95547895 SPKWYHYWJKTONC-FCHUYYIVSA-N 772.820 5.428 5 1 KKBF CCOC(=O)[C@H](Cc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1)NC(=O)c1ccccc1 103285944 QXMJRUNATUKYMO-MHZLTWQESA-N 521.569 5.429 5 1 KKBF O=c1cc(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12 150612290 WPRNCBWWYQOKKC-UHFFFAOYSA-N 807.308 9.727 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165289988 VOARCKBFFLKLHA-UHFFFAOYSA-N 862.881 8.173 5 1 KKBF CCN(CC)CCCCCCCOc1cc2oc3cc(OCCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 206930367 JXFLJOVEJMABEC-UHFFFAOYSA-N 749.090 11.020 5 1 KKBF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253659104 IBSRUZNQVVJFNR-CUJMZWMZSA-N 533.668 5.848 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 263620423 FJOCMTHZSURUFA-LDXDSRNXSA-N 568.930 12.787 5 1 KKBF in-vitro O=C(O)c1cc2nc(-c3cc4cc(Br)c(O)cc4oc3=O)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587000759 UMFPTVAMNVZSHK-UHFFFAOYSA-N 611.360 6.086 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587053478 FLQOTAWAXDHUEX-MRXNPFEDSA-N 519.705 6.033 5 1 KKBF C[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccccc1C(F)(F)F 587096503 CENITIQPPQMAOE-CQSZACIVSA-N 544.485 7.016 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c2c1 587618377 PCNLVOFCAQCPEF-UHFFFAOYSA-N 562.003 6.437 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(NCC)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663739 OKURXCNMRRZKKZ-UHFFFAOYSA-N 557.651 6.204 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 587863797 JDXOCPVUETVEKS-UHFFFAOYSA-N 535.866 5.451 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc([N+](=O)[O-])cc1)(c1ncccc1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678007 OMLJJUHHFCBSMQ-SSEXGKCCSA-N 577.559 6.325 5 1 KKBF COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 962965533 LFVKVBJGFXDPIP-MHECFPHRSA-N 518.900 5.111 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cc3ccccc3c3ccccc23)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963025156 JOJVAPVYKGSSEH-LHAPQZOASA-N 534.700 7.194 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc3c(c2)OCCO3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218273 QSXMDVZJQBNJIZ-UDAPDHLFSA-N 759.680 6.230 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1c(Br)cccc1[N+](=O)[O-] 963854015 LSNJQGBHBGUJNC-VFNWGFHPSA-N 505.365 5.392 5 1 KKBF COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1857636435 ABAXCWPRJWJICS-RRPNLBNLSA-N 523.570 6.416 5 1 KKBF C[C@@H](NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4207957 IUTPYFKLCHUQNH-PZSUSGJMSA-N 511.893 5.085 5 1 KKBF COc1ccc([C@H]2c3cc(OC)c(OC)cc3[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 5891821 JTHMNHQWYMUBOV-OATBXSGESA-N 570.598 6.793 5 1 KKBF O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 6006392 OBXPKGBBVTUGBN-LJAQVGFWSA-N 520.570 5.740 5 1 KKBF COc1ccccc1CNCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 49694647 MPZOJQQVVUKZBA-UHFFFAOYSA-N 676.814 5.003 5 1 KKBF CCCC[N+](C)(CCCC)Cn1c(=O)c2ccc3c(=O)n(C[N+](C)(CCCC)CCCC)c(=O)c4ccc(c1=O)c2c34 72109705 HIUUMIIQGJETCJ-UHFFFAOYSA-N 578.798 5.074 5 1 KKBF CC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)ccc2O1 72179847 PXRRHFRNDPELSJ-UHFFFAOYSA-N 591.085 7.616 5 1 KKBF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](CN6CCN(c7ccccn7)CC6)S[C@@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 150584676 QAQWJCIKYXYNNX-PZSMLTKBSA-N 786.875 6.161 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(O)cc3Cl)cc2[N+](=O)[O-])CC1 165271797 UXLQCYNTDCCUNI-UHFFFAOYSA-N 877.892 8.810 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165321590 CRRISAKRXMTMIR-UHFFFAOYSA-N 877.892 8.518 5 1 KKBF C[N@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253777161 GSNBFVUNURCXIQ-BMGLKWEPSA-N 586.820 7.221 5 1 KKBF O=S(=O)(NCc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)c1ccc(Oc2ccccc2Cl)cc1 586944172 GBDMZEFQDLBMST-UHFFFAOYSA-N 592.080 7.251 5 1 KKBF O=C(O)c1cc2nc(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587120318 XYPBMSQUWQACCJ-UHFFFAOYSA-N 633.542 7.240 5 1 KKBF Nc1c(F)c(F)cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1F 587136093 BYMGRTNLWYPFRY-UHFFFAOYSA-N 517.419 5.511 5 1 KKBF O=C(O)c1cc2nc(-c3sccc3-c3ccc(F)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587165439 VNDLGODCIJIWOJ-UHFFFAOYSA-N 548.551 7.380 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)cc(OC(F)(F)F)c4[nH]3)c-2cc1F 587171783 BFIYLQVDIQCPKT-UHFFFAOYSA-N 843.607 9.657 5 1 KKBF Nc1nccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172218 DFIKLJJYQAVBGD-UHFFFAOYSA-N 696.718 6.973 5 1 KKBF C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329891 FSXBOYIAOVOHRU-XRKRLSELSA-N 517.484 6.432 5 1 KKBF O=C1C[C@@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587531103 FNYAKCHUZCHWMA-QHCPKHFHSA-N 510.409 7.094 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(Cc3ccc(Br)cc3)c2c1 587618499 STKPDWYWHZKJNA-UHFFFAOYSA-N 572.481 6.536 5 1 KKBF Cc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587622869 INNPFTQIFPHBCX-UHFFFAOYSA-N 655.421 7.070 5 1 KKBF Cc1nn(C)c2nc(-c3cccc([N+](=O)[O-])c3)cc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c12 587656091 FOFGWYYTPKKAGB-UHFFFAOYSA-N 552.497 5.196 5 1 KKBF COCCCN1CCc2ccc(OC)cc2[C@]12c1ccccc1CC[C@H]2c1ccc([N+](=O)[O-])c2ccccc12 961324951 OQDMOPIEVBNZBN-BZKUTMRRSA-N 522.645 6.625 5 1 KKBF Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@@H]1c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962570259 KQBVKENPFCSHTG-GRKNLSHJSA-N 574.593 6.129 5 1 KKBF O=C(Nc1ccccc1)N1CCCn2c(SC[C@@]3(c4ccc([N+](=O)[O-])cc4)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)nnc21 962628736 BFZHHAHPNBIZTP-WECIHKQLSA-N 672.815 6.411 5 1 KKBF CC(C)CO[C@@H]1C[C@@]2(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C 963217913 DNDOPSKELXHCRE-RCUDDFTLSA-N 645.665 6.135 5 1 KKBF Cc1nc2sccn2c1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234013 LCPFCPFGJJNUIE-NRUKRWIHSA-N 655.645 5.750 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1ccc(SC(C)C)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797409 YGPWSOPLOWGAHR-HHHXNRCGSA-N 559.644 5.951 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 1772573989 VMUZCUZNBXASKO-UHFFFAOYSA-N 607.384 6.758 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4154399 GPJWSYYOUWFOLN-XNMGPUDCSA-N 553.999 5.115 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4215143 ODYBSFAGSIQRCU-BBBIZMJLSA-N 501.555 5.642 5 1 KKBF CCO[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1OCC 26252543 DBSCEDCAWDDZPW-ZPGRZCPFSA-N 608.868 5.862 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2Cl)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 27549858 AWBPJFPTKPJADK-UHFFFAOYSA-N 547.955 5.669 5 1 KKBF C[N+](C)(C)[C@@H]1CCCC[C@@H]1O[P@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 28712529 FEEZDQROQYKQDT-OJZDEAONSA-O 524.747 8.031 5 1 KKBF Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12 29135787 HHFKFLKVLVSVDO-UHFFFAOYSA-N 573.701 6.197 5 1 KKBF CCc1c2nc(c(-c3ccc(OC)c(C[N+](C)(C)C)c3)c3ccc([nH]3)c(CC)c3ccc([nH]3)c(-c3ccc(OC)c(C[N+](C)(C)C)c3)c3nc1C=C3)C=C2 49707834 IFAPNIGKLDYAGU-UHFFFAOYSA-N 722.978 9.544 5 1 KKBF O=[N+]([O-])c1ccc(Cl)c(-c2nccc3c4ccccc4n(CCCCCCn4c5ccccc5c5ccnc(-c6cc([N+](=O)[O-])ccc6Cl)c54)c23)c1 95595504 JSAASUCSZGWLGS-UHFFFAOYSA-N 729.624 11.410 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1 100823717 LMIFPRVTIOZTJN-WKTKEMGLSA-N 584.885 9.759 5 1 KKBF endogenous,in-man Oc1ccc2c3c1O[C@@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101100108 IBSRUZNQVVJFNR-XWXHYHDNSA-N 533.668 5.848 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NC[C@H]3CCCO3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198373 AJZGBOMGNVAXFW-QGZVFWFLSA-N 528.421 6.740 5 1 KKBF C1=C[C@H]([N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N@+]5([C@H]7C=CCCC7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)CCC1 253656669 WIHLVGZFKARCLL-XAEZCJSESA-N 749.056 7.878 5 1 KKBF CC(C)CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)CCC(C)C 299809735 SWCZPLSYIQCKHS-WFFVHEBKSA-N 803.932 6.007 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 586948856 PJRKYKCPAZKDJJ-UHFFFAOYSA-N 571.331 5.908 5 1 KKBF CCOC(=O)[C@H](C(=O)c1ccccc1)c1c(-c2ccc(Br)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587644185 PFZUHCQIPVYEFM-QFIPXVFZSA-N 507.340 6.035 5 1 KKBF CCOC(=O)c1c(C[C@@H](O)/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587646020 QKWNMCVIAPRCOY-INJZMFEXSA-N 565.601 7.101 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587679992 NHPYYAMZPZFMOU-OIRASMEMSA-N 575.232 6.413 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587692338 GVNOHULRILVMDF-VERVWZFWSA-N 510.190 6.629 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962704356 DVTNTAKDVRYQSQ-WTUQDNKOSA-N 875.928 10.005 5 1 KKBF COc1cc([N+](=O)[O-])c(F)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963001386 BFUAFCRKZXVMIC-XUZZJYLKSA-N 523.904 5.118 5 1 KKBF CCOc1ccc(NC(=O)COc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OCC)cc1 963215655 MTEOYNJPXSUCMZ-FPCLRPRSSA-N 818.792 7.373 5 1 KKBF Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCCCOc4ccc5c(c4)-c4nc6cc7ccccc7cc6nc4[C@@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)nc1O 1857546804 JKGLVYYKFNRTLY-RPYDWOHKSA-N 812.972 6.954 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)C(C)=C[C@@H](O)CC1(C)C 2356478796 SYNAJGXENWULAN-ATJNRAPGSA-N 584.885 9.518 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356802852 WMEUEGMDEVBFHJ-MFCMRABRSA-N 761.615 11.449 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC 773834 IDWGYUPDFNQZGQ-UHFFFAOYSA-N 545.445 6.022 5 1 KKBF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] 26939668 BJLLFVBHTSMSOU-AOYPEHQESA-N 598.487 5.284 5 1 KKBF O=C1c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C1=O 27518580 BDTQGYHXXYYWNI-UHFFFAOYSA-N 696.676 5.187 5 1 KKBF CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 49898565 ZWNRYIDJCJHYOQ-GMYXDBAHSA-N 704.993 9.430 5 1 KKBF O=[N+]([O-])c1ncc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)s1 72182898 ZCTIUWHYYNFRLF-UHFFFAOYSA-N 623.520 8.449 5 1 KKBF COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl 95584541 YUTCLQRXYAPUDF-UHFFFAOYSA-N 538.029 5.538 5 1 KKBF CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1 96273050 ZMQAYSHYLVAIDP-UHFFFAOYSA-N 522.569 6.409 5 1 KKBF CCOc1ccc(CCNc2ncc(-c3ncc(-c4ccc(OC)cc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191034 URWIUKNNBDVNTE-UHFFFAOYSA-N 553.644 6.904 5 1 KKBF Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1 205118538 WYVNZDSJKJKNIB-UHFFFAOYSA-N 877.900 6.232 5 1 KKBF CC[N+]1(CC)C[C@@]23C4=C5C6=C7[C@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c%16c%17c%18c%14c%14c9c%12c9c%12c%11c%11c%19c%20c%21c%22c%23c%24c%25c%21c%21c(c=%18c%14c9c%21c%20%12)[C@@H]%25[C@@H]%17[C@@]9(C1)C%16=C([C@@H]5[C@@H](C%23=C4[C@@H]([C@H]2[C@H]%10%11)[C@H]%22%19)[C@H]%249)[C@@]61C[N+](C)(C)C[C@@]%151[C@H]%138)[C@H]73 253916571 NGNGGBPHDITQSP-MFEHWGRUSA-N 905.072 12.654 5 1 KKBF CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5c(ccc(O)c5[N+](=O)[O-])[C@H]4CC[C@]23C)cc1 474608440 LWAKNLNPYJBOBG-RNRUCVIISA-N 512.672 5.801 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3ccc(Br)c([N+](=O)[O-])c3[nH]1)C(=O)OC2 586915209 ILHSAVUBKANQNN-WCIBSUBMSA-N 516.348 5.048 5 1 KKBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 586956308 FEFWVQZMLPRHEI-UHFFFAOYSA-N 505.599 6.296 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010396 JUTFFBUJRXTJGG-STWVUXQISA-N 523.946 5.240 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Br)ccc(Br)c4[nH]3)cc2)nc1C(F)(F)F 587117453 DLETUCGTOOOGIR-UHFFFAOYSA-N 545.113 5.927 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc([N+](=O)[O-])c1 587135615 KAIZMYDSRMETQN-UHFFFAOYSA-N 532.369 7.594 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587139926 TUTOFDUDKHUPNR-UHFFFAOYSA-N 694.491 5.434 5 1 KKBF O=C(NC1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237032 CPGTVWYVTXLCJT-UHFFFAOYSA-N 597.675 6.710 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587357354 NAICGGLBISWJIN-RCXRBBLNSA-N 524.544 6.684 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(C(=O)c3ccc(C)cc3O)c2c1 587619478 GLLGPRINJDNYRQ-UHFFFAOYSA-N 575.574 5.937 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])cc1 587747500 ONXXKZVTOJBEKP-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF COc1ccc([N+](=O)[O-])cc1O[C@@H](C)[C@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475000 NINJWOVINUPKJE-DMVUFUJOSA-N 609.635 5.942 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3c1ccc(C(=O)O)c3[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962668026 AXIUIALMQKXBFU-JGCGQSQUSA-N 632.547 5.864 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@@]1(C4)N[C@H](C(=O)O)Cc2cc(F)ccc21)[C@@H](CCC(=O)OC)[C@@H]3C 962901613 JVTCUPWJRLIJGD-XINONDIYSA-N 713.854 7.986 5 1 KKBF Cc1cccc([C@@]2(c3cc(C)ccn3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228992 GGCURFMOEVLWBB-VHRGECNRSA-N 686.677 6.773 5 1 KKBF O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)nn12 1857592032 WWEBQTWFOKOOJY-UHFFFAOYSA-N 502.758 5.956 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccccc3[N+](=O)[O-])c2c1 1857758705 NOYZIFJUAMDYLF-MHZLTWQESA-N 537.041 5.846 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356614107 HUWBPNLKFSPUNU-UWXQCODUSA-N 568.886 10.547 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C[C@@H](O)CC1(C)C 2356684782 XWCDDBQYPIYKQE-UTTKADLYSA-N 552.887 11.288 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706704 QLXWCCHBGNMCPE-PKPOBJFXSA-N 699.029 10.595 5 1 KKBF CCOC(=O)C1=C(COCCN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)N=C(C)N(C(=O)OC)[C@H]1c1ccccc1[N+](=O)[O-] 26478935 YLSZATVILXMDME-HKBQPEDESA-N 669.562 6.979 5 1 KKBF O=C1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28638176 ISNAJZFXTFWYTO-FXMCHTCYSA-N 668.706 7.082 5 1 KKBF CCO[C@@]1(c2cc3c(cc2Cl)OCO3)Oc2ccc(C)cc2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654296 VDQGBPUAHSEYJS-RRPNLBNLSA-N 604.468 6.826 5 1 KKBF CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+]5(C)CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 95563776 OIOVNLJLQWBTMZ-RYWJELEGSA-N 502.784 5.025 5 1 KKBF Cc1ccc(-n2ccnc2SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C)c1 586966726 QUSYHNWRDXQXOA-UHFFFAOYSA-N 588.645 6.940 5 1 KKBF O=C(Nc1ccc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc1)c1ccc(Br)cc1 586983550 CRVGJNLFHVOMHY-UHFFFAOYSA-N 516.149 5.915 5 1 KKBF CC(C)(Oc1ccc(Br)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586997380 WJYBYAFTODTUFG-UHFFFAOYSA-N 585.410 6.922 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587004048 UWGFXZVYRMAOBG-XVNBXDOJSA-N 594.263 7.780 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)cc(F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038073 PZSKTLPOGOZIFP-UHFFFAOYSA-N 501.362 6.801 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3ccc(Cl)cc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587054510 HTJWTZXVXGGIHY-QPPIDDCLSA-N 730.604 9.423 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1 587615465 XMIIZZWEZOVJSR-IGKIAQTJSA-N 519.962 6.949 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)[nH]c4c(C)cccc4c3=O)c2c1 587620818 HOUCSHCFEKBMLP-UHFFFAOYSA-N 546.605 5.243 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4cc(N(C)C)ccc4c3)c(C)c2c1 587620906 JSRLTGKUQRIPSZ-UHFFFAOYSA-N 530.606 6.080 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCN3CCC(O)(c4ccc(Cl)cc4)CC3)c2c1 587621612 XAYQIIRDCZJWRY-UHFFFAOYSA-N 679.170 6.871 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587717288 KTQLQQLSLBAYER-ODCWNRFASA-N 517.370 6.207 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CC)CC 587859170 GPTRHSFUGUBMLE-UHFFFAOYSA-N 513.403 5.184 5 1 KKBF COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2-n2nc(-c3ccccc3C(F)(F)F)cc2OC)cc1 587863426 JCTDRQOQVGBEMF-UHFFFAOYSA-N 548.499 5.284 5 1 KKBF Cc1c([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 962623342 CTLZHUNNZYUUDJ-XJFCNFDWSA-N 532.600 5.816 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2cc(-c3ccc([N+](=O)[O-])cc3)no2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033526 HEJLZVNMXLCTRX-BHYZAODMSA-N 623.568 6.878 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)([C@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963353810 UFLRDPPJXGSKKU-YWVALXKTSA-N 627.093 7.322 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356428817 YSNDIOZFQNZVGY-URZIEALYSA-N 705.124 14.044 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356520625 UCVXTUCEDYVMOY-KDZGBLADSA-N 867.265 11.540 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](O)C1(C)C 2356706341 CFZGOCBDHAWONT-INYMHRCXSA-N 568.886 10.403 5 1 KKBF O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 5924969 VLYIDQKUDBVVJE-UHFFFAOYSA-O 576.676 5.457 5 1 KKBF CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 14947415 NSHKRWLPXPEHTJ-UHFFFAOYSA-N 615.771 6.218 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O 28526038 BILRKQSEFOKDMT-VSJLXWSYSA-N 631.944 6.671 5 1 KKBF Cc1ccc(C)c2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6c(C)ccc(C)c6nc45)cccc3nc12 28765169 ZLTPHPGWMBLRMS-UHFFFAOYSA-N 613.766 5.985 5 1 KKBF O=c1/c(=C/c2ccc([N+](=O)[O-])o2)sc2n1[C@@H](c1ccc(Cl)cc1)C=C(c1cc(F)c(Cl)cc1Cl)N=2 73417784 OGIMDGGIKKMQKL-XXFXOPOGSA-N 550.782 5.603 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccc(O)cc1 103174935 XSWFBTVKGSYBNI-MUUNZHRXSA-N 553.578 6.273 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164414 UZHYLKJBVWWSEG-UHFFFAOYSA-N 559.598 5.225 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105165076 CSCBHGRFBPSANT-UHFFFAOYSA-N 569.662 6.165 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccc(C(C)(C)C)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190719 GVYYZSVPGQIEAB-UHFFFAOYSA-N 551.672 7.761 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165308299 PNYDGZJNRYPTNY-UHFFFAOYSA-N 915.529 9.140 5 1 KKBF O=[N+]([O-])c1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C/CCCCN5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCCN6[C@@H]43)C5)nccc12 169304265 CUSQBMIHIAALDG-VVFOBWLJSA-N 593.772 6.764 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c-5c5c9c%10c(c%11c%12c%13c%10c%10c%14c%15c%16c%17c%10c9c8c-%17c8c7c7c9c%10c%17c%18c%19c-%10c(c-%15c%10c%19c%15c(c=%12c%12c-%11c2c2c4c4c6c7c%17c4c4c2c%12c%15c%184)[C@@H]%10[C@H]%13%14)[C@H]%16[C@H]89)[C@]53C1 169364307 RBQIUJLLUISZIU-MNAVTKQUSA-N 796.823 14.225 5 1 KKBF CCc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@@]1(C)C5=CC=C(C(=O)OC)[C@@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCCC(=O)OC)[C@@H]3C 253692928 WSJDGHRQPZJNQV-OBGMYLHSSA-N 780.875 6.272 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 255252443 OFNSUWBAQRCHAV-GHDFKWFXSA-N 584.885 9.759 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579392 ZICCIGQFWQJPFP-RRTCDKLQSA-N 675.606 6.483 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2OC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1F 587620558 VJKKEWYZDMBMGN-UHFFFAOYSA-N 687.662 6.641 5 1 KKBF CCCCCCc1c(-c2ccc(N)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621784 ZTURSPAPJZQHLV-UHFFFAOYSA-N 522.627 6.258 5 1 KKBF CCOC(=O)[C@H](C(=O)c1ccccc1)c1c(-c2ccc(Br)cc2)[nH]c2cccc([N+](=O)[O-])c12 587643469 FUZWDZVRCJABLN-QFIPXVFZSA-N 507.340 6.035 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3C(F)(F)F)cc2OC)c([N+](=O)[O-])c1 587864030 WFNYRZSYHVPJLT-UHFFFAOYSA-N 548.499 5.284 5 1 KKBF CCn1c(=O)c2c(c3ccccc31)OC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)[C@]21c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962674542 HPCQGCPQXKSBED-XZJHWRHTSA-N 727.692 6.686 5 1 KKBF CN(C)C(=O)c1ccc2c(c1)[C@]1(NCC2)c2ccccc2-c2ccc3c4ccc5c(=O)c6ccccc6c6ccc(c7ccc1c2c37)c4c56 962925802 QZYNCGOMYZHHMI-GWHBCOKCSA-N 630.747 8.961 5 1 KKBF C[C@H]1CN(Cc2ccccc2)[C@H](C)C[C@]12N[C@H](C(=O)Nc1ccc3[nH]c4ccccc4c(=O)c3c1)Cc1ccccc12 963034125 YITQQBJVPNIJOM-FZSVTMPGSA-N 556.710 5.960 5 1 KKBF COc1cc(C[C@@]2(C)c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])cc1OC 963086565 AGJVZRKTCAMCGK-UVNLRBHVSA-N 628.725 7.373 5 1 KKBF O=C1COc2ccc([C@@]3(CC(=O)C(F)(F)F)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2N1 963226463 ODTHNLFFQGPQMK-CYFIQEHSSA-N 762.606 5.565 5 1 KKBF COC(=O)[C@]1(CC[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CN(C(=O)OC(C)(C)C)CCC1=O 963228919 FOWXRQHQDJUCNP-KIBUWMSDSA-N 802.790 5.834 5 1 KKBF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C([C@]5(C)c6c(cc([N+](=O)[O-])c(O)c6[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC5c6ccccc6-c6ccccc65)[C@@]4(C)CC(=O)[C@H]32)C1 963243103 ZPJGJDNXPARRAU-JXSBNHLQSA-N 847.918 8.374 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(N=c3nc(-c4ccc([N+](=O)[O-])cc4)[nH]c4ccccc34)cc1)CC2 1772612018 ICDBYXIILLLIOJ-UHFFFAOYSA-N 561.642 5.989 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3[C@@H](C)OC 1857572352 QNSGDWCDVLUOAD-SWHJIRTISA-N 679.818 6.936 5 1 KKBF O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1 1857588474 UKDVAMUMIFPQEM-UHFFFAOYSA-N 668.750 8.092 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1[C@@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C 2356784630 PJYHZSCGWKQKPK-IYMPVJEUSA-N 568.886 10.835 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050334 WCVTUALGOUBNEN-IFMALSPDSA-N 514.763 5.419 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccc(O)cc1 42920197 HXQKJNWKNVTFFU-NDEPHWFRSA-N 537.579 6.567 5 1 KKBF CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 72120063 WKXPHQCJGJHQIH-UHFFFAOYSA-N 669.729 7.334 5 1 KKBF O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21 72122690 BDLXADZWYYRXHP-UHFFFAOYSA-N 548.473 7.654 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)CCC1 85925670 CMOLUFWHADIFGS-WBNQXALZSA-N 568.886 10.788 5 1 KKBF endogenous,in-man COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175475 FNONUZDOLVEYOV-GOMRNUEMSA-N 545.640 5.482 5 1 KKBF Cc1oc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 105190573 UKFUUGULZWTJPN-MDGXYFOHSA-N 509.610 7.165 5 1 KKBF O[C@@H](C[C@@H]1CCCCN1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc12 169338411 PFRGLNYKQINQSQ-QKKBWIMNSA-N 531.210 7.102 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714284 UKISAADYUGUMGQ-VPUSJEBWSA-N 553.686 6.697 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221641 JRHJXXLCNATYLS-CFPQJVJDSA-N 584.885 9.615 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3SCCc4sccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587036592 GXSXAHSCXUBQJG-AREMUKBSSA-N 526.595 6.285 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587047424 WRNVBKFGXGOTOQ-QFIPXVFZSA-N 602.431 7.074 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5c(cc4[nH]3)OCO5)c-2cc1F 587171682 AJCLBLLYNSWQRT-UHFFFAOYSA-N 724.724 7.725 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Cl)ncnc4[nH]3)c-2cc1F 587171966 CTJINTUNQNWICQ-UHFFFAOYSA-N 717.136 7.440 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(NCCN(Cc6ccccn6)Cc6ccccn6)cc5-c5c6cc(F)c(=O)cc-6oc6cc(O)c(F)cc56)[nH]c4c3)o2)cc1 587172865 NUUOKIIJZSIHQT-UHFFFAOYSA-N 854.874 9.722 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1 587555123 OATBMFACUVMEEC-OZXSUGGESA-N 507.857 6.588 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c([C@@H](C)CC(=O)O)c2c1 587617186 BRJHVJIEBJYLQB-AWEZNQCLSA-N 588.436 5.893 5 1 KKBF COc1cccc(C(=O)c2c(C(F)(F)Cl)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587618026 MHNDCUDUCUUVPL-UHFFFAOYSA-N 565.938 5.413 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3cccc(Cl)c3)c(C(C)C)c2c1 587618151 NSYGFPPRYZQRLM-UHFFFAOYSA-N 514.003 6.253 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587721349 PKRNYUPIJDXEAF-GTJPDFRWSA-N 516.333 5.899 5 1 KKBF O=[N+]([O-])c1ccc(N2CCN(CC[C@]3(c4ccc5c(c4)OCO5)c4ccsc4CCN3Cc3cccnc3)CC2)cc1 962998046 NVAXQQQNUGTYAC-YTTGMZPUSA-N 583.714 5.294 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Br)cc2F)(c2ccccc2CN2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215187 AWKUOERGUWJAFP-MVNOZWHVSA-N 853.654 7.495 5 1 KKBF O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Cl)cc1 1857547786 JCUPNLAFFONMHM-TWZJLLKVSA-N 556.928 5.511 5 1 KKBF COc1ccccc1N=c1c([N+](=O)[O-])c[nH]c2cc(OCCCN(C)Cc3ccccc3)c(OC)cc12 1857556744 QZKXJNZGOOPXEI-UHFFFAOYSA-N 502.571 5.227 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@H](CC(C)=C(CO)CO)C2(C)C)C1(C)C 2356759483 TVDRORHNCXFEQK-KBRGEABDSA-N 719.151 14.106 5 1 KKBF CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(C)C)c1 84759356 ZHOVWTSEVREKLM-UHFFFAOYSA-N 532.637 6.815 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559065 KQEBTLYBLYIGCO-XCBZHXQCSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)Oc3cc(=O)c(=O)c4c5c6c(cc(=O)c(=O)c6c(c34)[C@@H]12)O[C@@]1(C)CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]51 85640985 WEEOKBUFINSSAM-UIVWYRKWSA-N 650.856 8.032 5 1 KKBF O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1nc(-c4ccccc4)c(-c4ccccc4)nc1-3)c1ccc(S(=O)(=O)O)cc21 169299139 LTRBGUILAXESRB-UHFFFAOYSA-N 908.916 6.733 5 1 KKBF CCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C(=O)O)[C@H](C[C@H]53)[C@H]([C@H]24)[C@H]1O 238740594 BAOFYTRCQGOFJD-IAPOMMDKSA-O 625.749 5.208 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238741026 OENHQHLEOONYIE-MFGCYRQCSA-N 536.888 12.606 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221644 JRHJXXLCNATYLS-FMVRKNEPSA-N 584.885 9.615 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255284808 YNNRPBRNWWIQPQ-NYLVPTJESA-N 600.884 8.970 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@]21C 299806555 XRNDYXUMMAKXSQ-BDENIFLBSA-N 546.857 7.618 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299818415 SORXNHUWQSFGBC-PWWKHJNDSA-O 772.872 5.269 5 1 KKBF O=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 473122148 IQZNSAONJGCVBF-LJAQVGFWSA-N 588.882 8.763 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587155290 WKAFEPASTBBXDZ-UHFFFAOYSA-N 621.602 6.452 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(-c6ccccc6[N+](=O)[O-])o5)nc4c3)cc2)CC1 587264287 FNTDRXDBRODLPA-UHFFFAOYSA-N 536.592 5.398 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587693631 FEORMOPWJZHIGR-RLBGWGEZSA-N 506.155 5.372 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H]3C 653891197 XYUJYDQQJIBPCX-XHVTZDQBSA-N 725.799 6.200 5 1 KKBF COc1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1Cn1nc(C)c([N+](=O)[O-])c1C 962948461 AGVVNTCZKLNBNM-XMMPIXPASA-N 530.547 5.225 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963194263 YABBVKGKAORKIZ-IGYGKHONSA-N 595.608 5.374 5 1 KKBF Cc1cccc2c1[C@@]1(c3cccc([N+](=O)[O-])c3C(=O)c3cccc([N+](=O)[O-])c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862725 FKNHXSFVWVDKBW-VPTFNQTCSA-N 573.558 5.284 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5C[C@H]6C[C@@H]5[C@H](O)[C@H]6O)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772628483 ABNDWSBVTMQGRD-ZSBJIKDISA-N 896.467 7.315 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356667569 WWXDXMCAUBHMOT-LQFBQNLCSA-N 717.044 9.791 5 1 KKBF O=[N+]([O-])c1cc(Cl)c(N2CCN(c3nc(-c4ccccc4Br)cs3)CC2)cc1NCCN1CCCCC1 38146610 VFSWRVCQVBVRTK-UHFFFAOYSA-N 605.990 6.359 5 3 KKBF CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)c1)C1CCCCC1 72119992 COAKMWPEIIYDRQ-UHFFFAOYSA-N 661.781 5.220 5 3 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1 2481685 QTBRKMADACMHQY-UHFFFAOYSA-N 542.375 6.213 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 40164418 JKQXZKUSFCKOGQ-VGCBESEKSA-N 568.886 10.547 5 1 KKBF endogenous,in-man Cc1ccc(S(=O)(=O)Nc2cc([C@H]3[C@H]([N+](=O)[O-])[C@@H](c4ccccc4Br)CCN3Cc3cccnc3)ccc2O)cc1 49946978 YYAOCCAAAXLVBD-TZFWCWEWSA-N 637.556 6.035 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 82148425 YILUZCLPWZGITH-UPSHQWCBSA-N 529.641 5.516 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3C(=O)N(C)C)cc2[N+](=O)[O-])CC1 203962340 BYBRYUQPGGABOX-UHFFFAOYSA-N 898.527 8.153 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3COc4ccccc4O3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586918573 PEOMJUKTEMWGQP-SANMLTNESA-N 506.470 5.357 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042617 ULBXJYATYIYPRG-LSYYVWMOSA-N 549.608 5.791 5 1 KKBF C[C@@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542518 HICGHLJVCNNEBM-QRWLVFNGSA-N 511.701 5.058 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587843107 GSXSRSUDBJVGQR-ZLOXQWCVSA-N 521.839 7.066 5 1 KKBF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587930837 PYSMYNHDHXPDSU-JPQMRUPTSA-N 532.552 6.299 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1cc([N+](=O)[O-])ccc1N1CCCCC1 963064262 JXDRKEKSLUVLPV-PNIUZAESSA-N 564.639 5.153 5 1 KKBF COc1ccc([C@@]2(c3cnccc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 963239309 PIDIMMVYPVWGKE-NXVGIJDASA-N 732.702 6.482 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc(F)cc4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772651818 MLIJKTWGRUSWQE-UHFFFAOYSA-N 522.524 5.215 5 1 KKBF C[C@@H](c1ccc(F)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857578413 MQQQFHBLDHJXGZ-INIZCTEOSA-N 550.578 6.166 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(Cl)cc3)c2c1 1857762136 LMGYBCGMZGQGCV-MHZLTWQESA-N 526.489 6.592 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O 2356639088 DBXCVRBPPRBFRM-LDLOPFEMSA-N 568.886 10.880 5 1 KKBF CNC[C@@H]1C[C@H]2[C@H](O[C@H]3[C@@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@@]4(O)[C@@H](O)C=C[C@@H]2[C@@]34O)[C@]2(CC[C@@H]3CC4(CCCC4)[C@@H]4C=Cc5cc(O)ccc5[C@@]432)[C@@H]1O 2356779184 NQAAOZWMZAOHHU-RIYAEVDJSA-N 881.035 5.868 5 1 KKBF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4077447 ANRJQJLLOVPYIQ-WEYGHZABSA-N 549.411 5.119 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153520 NOSMFSSLFCUXIG-PXJZQJOASA-N 561.635 5.716 5 1 KKBF Cc1ccc(CNc2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)o1 82135911 ZQYHIUPBGDOQRX-UHFFFAOYSA-N 511.460 5.514 5 1 KKBF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82135996 SHUWPNNZVCSWTL-IAGOWNOFSA-N 513.520 5.483 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 95550014 GROQAYALBABNPZ-UHFFFAOYSA-N 763.809 5.502 5 1 KKBF Oc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 96905102 GRHHBRQSUQZMOY-UHFFFAOYSA-N 530.551 6.575 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 100735950 DYUUPIKEWLHQGQ-QKYGCDQRSA-N 584.885 9.615 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)c1[nH]c3ccccc3c1[C@H]1CC[C@H](C(C)(C)C)C[C@H]12 105521795 KJUKQSBCDHJAIR-NDMLDHAUSA-N 501.583 5.918 5 1 KKBF CCCCCCNC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4[nH]c(cc5nc6c2c(=O)n(CCCCCC)c(=O)c-6c5C)c(CC)c4C)c([C@H](C)OC)c3C)[C@H]1C 253634134 BRYGOOAIRSPUKO-BOAXMXEYSA-N 763.040 9.796 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1C)Cc1ccccc1C 253637282 DZYFZMCXVUMBKW-CRKOEVGVSA-N 693.118 9.315 5 1 KKBF C/C=C/C[N@+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N@+]5(C/C=C/C)CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@@H]75)C2 253656750 YJZAFOHWUCTBKL-NJOBHHRZSA-N 696.980 6.813 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 255252440 OFNSUWBAQRCHAV-CGOFHDSUSA-N 584.885 9.759 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)C[C@H](O)C1 255275195 WEJIOGMJJWSQFC-FTXNFEIFSA-N 568.886 10.788 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C[C@H](C)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 263621302 YRMDXLDAZBQLBK-VGMNOPGJSA-N 568.886 10.403 5 1 KKBF in-vitro CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc6nc7ccccc7nc6cc5[nH]4)c3c2)cc1 586952588 IXAOOCCABITVGP-UHFFFAOYSA-N 562.611 5.780 5 1 KKBF CCOc1cc2oc(=O)c(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2cc1Br 586999387 ZJQYZJAJMADPEZ-UHFFFAOYSA-N 509.110 5.168 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5noc(C)c5Cn5cc(Cl)c([N+](=O)[O-])n5)nc4c3)o2)cc1 587080597 WXVVDOCPFBYVOH-UHFFFAOYSA-N 532.904 5.058 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587108474 RBVVCAQPFPTHOI-MHZLTWQESA-N 606.988 7.966 5 1 KKBF O=C(/C=C/c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1ccccc1 587243150 BRNWMPRQJAUAGH-ZHACJKMWSA-N 517.497 5.497 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(-c3ccccn3)c2c1 587620757 GNKOWTIRQTXRQM-UHFFFAOYSA-N 514.563 5.923 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccccc1[N+](=O)[O-] 587748802 WMZSIAIDFSRDRG-SHACYNPGSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587843881 JZWZEFUFKOYUNI-IPQOISQHSA-N 507.812 6.925 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 936069846 DHNSFMNURMJEQV-LNOZURBXSA-N 893.168 6.196 5 1 KKBF in-vitro CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1ccc(COc3ccccc3[N+](=O)[O-])o1)N2C(=O)OC(C)(C)C 962701888 AXDCSDVQZIOAJY-ABYGYWHVSA-N 552.555 5.647 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@](CCNc2cccc([N+](=O)[O-])c2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033672 HRHCWNYYMYABQR-BYHBGFKFSA-N 754.584 8.642 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2C2(CCN(C(=O)c3cccs3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233953 KZUDRLRAIJFBCZ-SANMLTNESA-N 684.683 5.662 5 1 KKBF Cc1cc(C)c2c(c1)[C@]1(C=C(C(=O)O)O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242147 WKRBGFUPASVEQA-HGGZLQRRSA-N 693.621 5.690 5 1 KKBF CCCCN(CCCC)CCCNC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)NCCCN(CCCC)CCCC)c3c(=O)c12 1772579313 LSPTYKYOKDYPPD-UHFFFAOYSA-N 849.167 9.211 5 1 KKBF CC[C@@H](C)N1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 1911574642 LIERTHOGCYDXMI-IXFBMJSCSA-N 941.088 6.575 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CC=C(C)CO)C(C)(C)O)C1(C)C 2356585671 YMLLDNCZCPDJIV-NZCKGYRVSA-N 705.124 13.880 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356630255 ILPGXKRLKPWUDA-MVRBIKRMSA-N 705.124 13.880 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C[C@H](C)O)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1 2356717028 FEUIXQJXKYASCV-AWEZNQCLSA-N 614.603 5.550 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)[C@]6(CC[C@H](CCc7ccc8cc9cccc(CCCCCO)c9cc8c7)C6)C[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 2356846198 OKZZDOMUGREICG-YIBNHEENSA-N 776.159 9.719 5 1 KKBF CCOC(=O)c1cccc(C2=C(CNC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3CC[C@@H](C2)N3Cc2ccccc2)c1 72134877 JUFCVMHLRXGNAB-LITSAYRRSA-N 525.605 5.392 5 3 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767336 PPQLYSLQPBZCTR-UPVQGACJSA-N 528.348 5.081 5 1 KKBF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4080375 AWZVTZFAULCBKH-DHLKQENFSA-N 544.391 5.370 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154258 ZLUHBTMIHOPHHQ-AHWVRZQESA-N 589.523 5.318 5 1 KKBF CC[C@@H](C)CCCCCCCCCCCCC(=O)O[C@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451317 YIJPZBLUEREMSE-DNQXCXABSA-N 520.714 8.813 5 1 KKBF biogenic COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1 27706170 MRGBDARDZKENAD-KRWDZBQOSA-N 639.506 5.056 5 1 KKBF O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccc([N+](=O)[O-])cc1 42966684 LGSUYTLHGXIZAK-UHFFFAOYSA-N 587.413 6.939 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4CCCC[C@@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197950 NDDLTJYXDIINHD-SBUREZEXSA-N 531.638 6.850 5 1 KKBF Oc1ccc([C@H]2Oc3cc(O)cc4c3[C@@H]2c2cc(O)cc(O)c2[C@@H](c2ccc(O)cc2)[C@@H]4[C@@H]2c3cc(O)cc4oc5c6ccc(O)cc6c6c(O)cc(O)c(c6c5c34)[C@H]2c2ccc(O)cc2)cc1 163314617 MHXQOSXHVFCPEQ-XJTUWPBQSA-N 902.908 11.372 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169331205 FILPLMRNGCCANH-MEVFHVGLSA-N 798.886 6.258 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360599 SORXNHUWQSFGBC-ZRHLPSCXSA-O 772.872 5.269 5 1 KKBF CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C\C/C(C)=C\[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)/C=C(C)/C=C(C)/C=C\[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C\C=C/[C@@H]2C)cs1 169363344 GCJHMXOEWFRANW-OCFRPGDQSA-N 888.137 10.836 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Br)cnc(Br)c4[nH]3)c-2cc1F 587172706 LBPZGMSKSKJPBD-UHFFFAOYSA-N 839.495 8.916 5 1 KKBF COCCNc1ccc(-c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)cc1[N+](=O)[O-] 587265263 NPOLIPQNIYXVNS-UHFFFAOYSA-N 650.600 5.615 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1cc(OCCCC(=O)O)ccc1-4 587353466 ZLHCNSSESRIQLH-RUYBCWNZSA-N 814.818 9.819 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587842389 UXFSTWLXICEJRN-JBEBIEQOSA-N 565.417 5.205 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587843347 YUBQAMYRVJKXLR-SPSFWMDKSA-N 585.835 5.550 5 1 KKBF CCC(C)(C)[C@@]1(c2cccc(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226754 PZLPPOYFJXNVGG-RHBXAEEVSA-N 719.669 8.168 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)c(Oc3c(Cl)cc(Cl)cc3Cl)c(Cl)c2)cc1 1911583257 QYXXUNUQOGPXGV-UHFFFAOYSA-N 542.611 7.455 5 1 KKBF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356862668 DUSHICSIWBCOHK-SNKOTSEHSA-N 594.793 9.316 5 1 KKBF c1ccc2c(NCCCCCCCCCCCCNc3c4ccccc4nc4ncccc34)c3cccnc3nc2c1 4774363 KVCLNZVGTNZBCJ-UHFFFAOYSA-N 556.758 9.304 5 1 KKBF O=C(c1ccc2c(=O)n(CCc3ccccc3)c(SCc3cccc([N+](=O)[O-])c3)nc2c1)N1CCCC1 20102088 AFBQWDPTZOMNNO-UHFFFAOYSA-N 514.607 5.076 5 1 KKBF O=C(O)C1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 27861259 BOKKOWLVBJNDPO-UHFFFAOYSA-N 546.468 5.260 5 1 KKBF CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1 28638739 VNWTUOHYSUEDJL-UZIBYKPGSA-N 704.183 7.318 5 1 KKBF C[C@@H]1COc2c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 29128329 GOBKLWRPUGDESX-OSPHWJPCSA-N 593.011 5.265 5 1 KKBF COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 49938285 GPWUZPIANFKUCJ-UHFFFAOYSA-N 644.778 11.332 5 1 KKBF COc1ccc2nc3ccc(NCCCCNc4ccc5nc6ccc(OC)cc6c(Cl)c5c4)cc3c(Cl)c2c1 58541617 QSDFPACQLZFWTJ-UHFFFAOYSA-N 571.508 8.718 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C 85489895 WZKNIMMWWQHMCG-KOSVPIFOSA-N 552.887 11.673 5 1 KKBF biogenic,in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560662 HSNIOYVXNMCZEB-CEFNKSEFSA-O 833.165 12.797 5 1 KKBF endogenous,in-man COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 95555321 UUOCHUHUTLBSEF-QXAPVUDZSA-N 519.510 5.356 5 1 KKBF CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1 96937371 IQELCXSYPPQONV-UHFFFAOYSA-N 570.587 6.424 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Br)cc4)o3)C2)cc1OC 150571576 DXVIUUYRORGHGA-VWLOTQADSA-N 631.508 8.114 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc(F)cc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1 165369953 SCBMVRPAMBRVGJ-UHFFFAOYSA-N 954.566 9.621 5 1 KKBF C[N+](C)(CCCCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318992 CIGRIBNZLBZFTD-UHFFFAOYSA-N 730.238 10.666 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)[C@@H](O)C2(C)C)C(C)(C)[C@H](O)[C@@H](O)C1 255221924 JVPASJUYZJKFHY-MMWWBHQNSA-N 600.884 8.489 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c4cccnc4c4ncccc4c3[nH]2)C[C@H](C)O1 586968839 RDZYGMNCVBRLDX-IRXDYDNUSA-N 507.623 5.508 5 1 KKBF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)c21 587031239 PSAVSFGINJPKEP-QGZVFWFLSA-N 587.657 7.804 5 1 KKBF O=C(O)c1cc2[nH]c(-c3coc(-c4ccccc4Cl)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587060409 FEMZEXPFZSYRLA-UHFFFAOYSA-N 549.926 6.820 5 1 KKBF CC(C)[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587197771 NOUSSWZZUQPZQR-HKBQPEDESA-N 591.620 6.811 5 1 KKBF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587545861 PUPUWFIUSHOJDD-RNAHPLFWSA-N 554.942 6.449 5 1 KKBF CCC(=O)c1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618046 MVQZJKZNNRHGPZ-UHFFFAOYSA-N 558.410 5.908 5 1 KKBF COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623585 WZDOGLCQFZOPAF-UHFFFAOYSA-N 507.300 5.995 5 1 KKBF Cc1noc2nc(C3CC3)cc(C(=O)Oc3c(-c4ccc(Br)cc4)[nH]c4cccc([N+](=O)[O-])c34)c12 587643215 BWGPAHQHBDNCDB-UHFFFAOYSA-N 533.338 6.447 5 1 KKBF Cc1ccc(Oc2c([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745689 IERANYQVNGUMGO-SGANQWHYSA-N 524.390 6.712 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587747785 PZZVNNXOQWMKAJ-SGANQWHYSA-N 515.379 6.016 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587748349 UQXZLBAYOFHWGQ-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF COc1c(OCCCCN(C)C)cc2oc3cc(OCCCCN(C)C)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C 653707148 GICZLRZQOXBFED-UHFFFAOYSA-N 612.852 7.279 5 1 KKBF C[C@]1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963042050 QCEKMPOQTIACGD-VWMWMKPNSA-N 759.183 8.024 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@]2(C(=O)Nc3c(F)cc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963081458 SGQAFBRUGGUERO-BYHBGFKFSA-N 765.643 6.886 5 1 KKBF Cc1oc2c(c1C)[C@]1(CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215878 NUFCWEYMSLFTJT-UVMFRMCBSA-N 639.617 6.259 5 1 KKBF CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccc([N+](=O)[O-])cc1)c1oc2nc3c(c(-c4cccs4)c2c1N)CCc1ccccc1-3 963242383 PPESOHXLXPWJBU-CCPAGJRDSA-N 626.782 8.761 5 1 KKBF CCOC(=O)CSc1nc(O)c2c(n1)NC1=C([C@H]2c2ccc([N+](=O)[O-])cc2)[C@@]2(CC(C)(C)C1)NCCc1ccc(O)cc12 963352156 JVKVATIDCCRQTB-DLLPINGYSA-N 603.701 5.124 5 1 KKBF Cc1cccc2c1[C@@H](c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963833611 XUKPCMUPKYWRPG-KBMIEXCESA-N 525.989 6.073 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)CCO)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@+](C)(CCO)CC3 1772605189 CCADKWHCTNBQGS-RHQMSCEJSA-N 712.884 6.177 5 1 KKBF CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCn3cnc([N+](=O)[O-])c3)n12 1857637590 YFUVXXNFICAVGY-UHFFFAOYSA-N 505.600 6.107 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccnc4ccccc34)c2c1 1857747601 KJTBLCVKRCPSPR-PMERELPUSA-N 543.092 6.486 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356447482 UKHARZZLNWFUKQ-STULAMTKSA-N 785.119 10.918 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 2356475497 FXEQZWHMONOEMA-VLVVGKJWSA-N 887.219 13.068 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356622215 BIPAHAFBQLWRMC-XGEXKBAQSA-N 568.886 10.259 5 1 KKBF CC(=O)c1cccn1[C@@H]1C[C@H]2O[C@@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356793799 KSMQMQRYODZHPE-GBNFZCTBSA-N 530.584 5.357 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075485 SSFRMVPBMLRZGQ-VPUSJEBWSA-N 537.016 5.164 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4208827 GKCVDGZKHKQGNA-LADGPHEKSA-N 579.915 5.572 5 1 KKBF CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2ccccc2C1=O 25990912 AZLPDPYYQLWAOE-UHFFFAOYSA-N 604.836 5.344 5 1 KKBF COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 27524322 ZSBUPDFCHJYDDP-PMERELPUSA-N 611.699 5.290 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=N)cc-4oc4cc(N)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 28243251 LVZOXUCPVVPLIK-UHFFFAOYSA-N 726.878 7.297 5 1 KKBF O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2[N+](=O)[O-])cc1O 28758667 AJLYQTQBCUMMEM-UHFFFAOYSA-N 621.623 7.437 5 1 KKBF COc1cc([C@@H]2CC(c3cccc4ccccc34)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 98082378 RMYAIZIZHGGFSL-PMERELPUSA-N 576.613 5.673 5 1 KKBF CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc12 103216630 NBKQKDZYDCSVIK-QHCPKHFHSA-N 529.475 5.614 5 1 KKBF CC[C@@H]1N=C(C)/C(=C(/O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 150601608 NBAFBKNUOJECSA-QJCFAUILSA-N 655.579 8.446 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 164097177 QKLGXJZWVPFXSG-UHFFFAOYSA-N 678.525 7.801 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCN(CC(F)F)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165220452 YTXKOUACACCLCN-SSEXGKCCSA-N 913.876 8.327 5 1 KKBF O=C1CCc2c(cccc2Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)N1 165295000 JTHPVBULJQVKHF-UHFFFAOYSA-N 865.409 7.872 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N@@+]5(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)cc1 253896508 NJSFLPPGJOTCQD-NBUDWAOJSA-N 859.040 7.878 5 1 KKBF C1=C2C[N@+]3(CC4CC4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(CC%10CC%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@H]([C@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@H]8C[C@H]%119 254058119 ZVZHUNXKUZKLQG-LSWODJRMSA-N 694.964 6.116 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)C(=O)[C@@]1(C)CC 299808206 IXGNGDYGINJNLD-PTRLKZAMSA-N 794.006 8.374 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(F)c(F)c(Br)cc4[nH]3)cc2)nc1C(F)(F)F 587119064 VDLLXWYSVWQAGA-UHFFFAOYSA-N 502.197 5.442 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1 587141956 GILFZIHQSFQGER-KKSFZXQISA-N 533.991 6.581 5 1 KKBF Cc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587165975 JPDYXPQEZQCLQE-UHFFFAOYSA-N 559.553 6.965 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(=O)C(F)F)c2c1 587620036 PHLQVTMQAQZJHR-UHFFFAOYSA-N 535.912 5.654 5 1 KKBF Cn1cc([C@@H](C(=O)O)c2c(-c3ccc(C4CCCCC4)cc3)[nH]c3cc([N+](=O)[O-])ccc23)c2ccccc21 587647316 FUEKBDORNJLDSB-GDLZYMKVSA-N 507.590 7.499 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587679487 MCSYUZOVCKVSAE-NNWYNNILSA-N 546.234 6.750 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587743229 ABXKXCHVGYROGN-MQNRADLISA-N 515.379 6.016 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587752008 PNZVJMHHZFQDGI-JWIGPWBQSA-N 576.463 5.826 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587771590 UHLBYYBYPOYFFG-AUMHUTNHSA-N 554.463 6.501 5 1 KKBF COc1ccc(/C=C/Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(OC)c1 587929016 JSGNWCZNEMKQFA-ONEGZZNKSA-N 548.551 6.118 5 1 KKBF CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@H]1c1ccc(C(=O)O[C@@H](C)Cn2c([N+](=O)[O-])cnc2C)cc1 653791408 UWERUQQBFCQSFI-WNSKOXEYSA-N 543.502 5.062 5 1 KKBF Cc1ccc(-n2nc(COC(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)cc2-c2ccc([N+](=O)[O-])cc2)cc1 1857767212 XKMYVKJHUHQSRB-UHFFFAOYSA-N 603.587 6.357 5 1 KKBF Cc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)n1 1857770641 LUKWXIOJCTVBOP-UHFFFAOYSA-N 596.701 6.223 5 1 KKBF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4209217 TXQRWFKHRHBNJY-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 26384924 FBYRIOLLVVNZKA-YPEQYFKQSA-N 609.723 6.858 5 1 KKBF in-vivo Cc1ccc(C[N+](C)(C)CCCCCCOc2c(Br)cc(Br)cc2Br)o1 59718232 JZEYIDUJYGRHJX-UHFFFAOYSA-N 553.153 7.091 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 72174698 MTQAYGZDRZSAEH-HXYXQYRMSA-N 695.941 10.665 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c(OC)cc2c(c1O)c(=O)c1ccc(OC)c(OC)c1n2C 85561875 DRQKNTLMXYUGTO-HXUWFJFHSA-N 557.599 5.636 5 1 KKBF endogenous,in-man Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)c3ccccc3S[C@H]2c2ccc(Cl)cc2)c2ccccc21 103082974 DTGAIOUVINHCRQ-XIFFEERXSA-N 563.126 8.234 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCN(C)c3ccccc3)c2cc1OC 105113287 TVKQBYVCNNTCMK-UHFFFAOYSA-N 601.708 5.010 5 1 KKBF O=C(O)C1(C(=O)O)C23c4c5c6c7c8c9c%10c%11c%12c%13c=%10c%10c%14c%15c(c-5c2c2c%15c5c%15c=2c2c%16c%17c(c%18c%19c(c7c4=%18)c4c8c%11c7c4c4c%19c%17c8c%11c%16c%15c%15c%16c5c%14c%13c%16c5c%12c7c(c84)c5c%11%15)C213)[C@]%101C(C(=O)O)(C(=O)O)[C@@]691 150555332 ZHAOMBHNQWTLEH-CBFBZFIUSA-N 924.750 11.863 5 1 KKBF CC1(C)CC[C@]2(CC(=O)N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 150613896 OULNIKZBAYUULR-QWNSIINOSA-N 662.912 8.259 5 1 KKBF COc1cc2c(c3oc4cc(Br)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150617618 RWRLYVJNOCZFHK-LEWJPLCPSA-N 781.649 6.628 5 1 KKBF COc1ccc(CCNc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc3cc(OC)c(OC)cc23)cc1 163921075 RZBDZHPNSOUXNG-UHFFFAOYSA-N 710.876 7.466 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(N3CCOCC3)c2)cc1[N+](=O)[O-] 165213434 BWKUAIXONDODGT-UHFFFAOYSA-N 868.457 7.349 5 1 KKBF Cc1nc2cc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN(C)C)c([N+](=O)[O-])c3)ccc2s1 165404900 LSPOWQOAYFHOPH-UHFFFAOYSA-N 854.455 8.430 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 169314536 IODFOBPZJQDETA-PJMCFOBISA-N 559.553 5.590 5 1 KKBF O[C@@H](C[C@H]1CCCCN1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc12 169338414 PFRGLNYKQINQSQ-SZNDQCEHSA-N 531.210 7.102 5 1 KKBF O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1 222733193 GYNRFDGQBRANSH-QHCPKHFHSA-N 517.460 6.000 5 1 KKBF CC[N@+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N@@+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC 253684576 MMXVQYINUWPOGL-YWSWRHJRSA-P 765.096 9.820 5 1 KKBF COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc([N+](=O)[O-])cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1 299839033 PMIZPSZPTACAQK-UHFFFAOYSA-N 704.715 6.899 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586998278 ZXKBYVJUFDYMTP-FQEVSTJZSA-N 631.914 7.580 5 1 KKBF O=C(CCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(Cl)cn1 587081951 ZQLSVWJYDHRHPB-UHFFFAOYSA-N 553.958 6.099 5 1 KKBF O=[N+]([O-])c1cccc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587125028 ZXZWNSGXYHIWFI-XBXARRHUSA-N 555.310 7.518 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587184484 DGEDTLAYPGKNLI-UHFFFAOYSA-N 763.953 7.571 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587199342 BUTPWIJGBJFCEV-MHZLTWQESA-N 559.670 7.389 5 1 KKBF Cc1cc2[nH]c([C@@]3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCCc4ccccc43)nc2cc1[N+](=O)[O-] 587236250 IIFKGZFPPMHFAT-MGBGTMOVSA-N 544.611 6.898 5 1 KKBF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1sc(N4CCCCC4)nc1C)[C@@H](C2)C3=O 587453830 ZVGCSCCWZGHPSN-HFJWLAOPSA-N 526.014 5.703 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1cc(F)ccc1[N+](=O)[O-] 587572064 RAGAVWZSSHBQBO-NAKRPHOHSA-N 517.465 5.730 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c([C@H](C(=O)O)c3cccc(Cl)c3)c2c1 587617450 GHSSERPSVMTIOE-RUZDIDTESA-N 592.029 6.422 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(Cl)c(Cl)c3)c2c1 587620160 QQUJNZKLRMWZHV-UHFFFAOYSA-N 570.357 6.361 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587745135 GKXRSFHFYKMALY-MDKXYRDNSA-N 511.347 5.716 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587766082 DWTJSFLQCDXMBO-INZIPBBXSA-N 554.463 6.501 5 1 KKBF CCOc1cc(C(=O)OC(C)(C)C)c(OC(C)(C)C)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943262 SHWPVLBDUZBDFG-UHFFFAOYSA-N 515.376 6.127 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069855 HHINJQKIQDURLW-UTDXTDOQSA-N 927.361 13.089 5 1 KKBF in-vitro O=c1c2ccccc2c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)[C@]1(c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1ccccc1-5 962631197 DDHKGWBNDHAISB-NOEHKAGJSA-N 690.846 10.861 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963037806 LOUQFBZQGUMSAX-LHXZUMEBSA-N 638.648 7.951 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2cc3ccccc3c3ccccc23)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963488992 HFUPIVMQKLTDSL-GMCHKSTQSA-N 511.618 5.973 5 1 KKBF COc1ccc(-c2ccc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(=O)c3c[nH]c4ccccc34)o2)c([N+](=O)[O-])c1 963776126 MHBZNBNAESSCHH-SSEXGKCCSA-N 581.581 5.719 5 1 KKBF Cc1cccc2c1[C@H](c1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963855803 UGGMENJFBVSLCX-ZBLYBZFDSA-N 586.563 7.440 5 1 KKBF COC(=O)/C=C/Oc1c(OC)cccc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-] 1772656719 RQQRIKUDJDYWKV-MWNMRNBQSA-N 620.658 6.012 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@H](C)O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]3C 2356810562 AYSILXMTFTVUSA-KMAASIIESA-N 813.052 10.969 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 26640256 KADUIVAIJUZKJS-KRMIOCCOSA-N 532.641 5.229 5 1 KKBF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(CCC4CCCCC4)CC3)cc21 28246468 GUVVPPSCTKKPQD-JLHYYAGUSA-N 544.696 5.985 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)OC)c21 28525050 RFCAGMOCYWTBGH-UHFFFAOYSA-N 529.619 5.362 5 1 KKBF CCN(CC)CCCCCOc1ccc2c(=O)c3ccc(OCCCCCN(CC)CC)cc3oc2c1 29133887 NFFSEKFKZVVLGE-UHFFFAOYSA-N 510.719 6.728 5 1 KKBF Cc1cc(C)cc(OC[C@@H](O)CN(Cc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 45195917 JSMTUUPYPRYJMQ-QHCPKHFHSA-N 518.397 5.992 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCCN7[C@@H]54)C6)nccc3c2c1 49708477 RQLJFNBIQWTYFS-CDMKWVAVSA-N 593.772 6.764 5 1 KKBF CC1(C)CC[C@]2(CCCCC(=O)N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 49898566 ZWNRYIDJCJHYOQ-WLZUWKAKSA-N 704.993 9.430 5 1 KKBF CCC[C@H]1Cc2c(c(O)c3c(=O)cc4oc5c6c(c(O)c7c(=O)cc8oc2c3c4c8c57)C(=O)O[C@H](CCC)C6)C(=O)O1 86005128 BZFKYROURDRMSO-TXEJJXNPSA-N 568.534 5.409 5 1 KKBF CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 95551056 OXOKNGNQZUPPHZ-UHFFFAOYSA-N 843.040 12.871 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4C[C@H](C)C[C@@H](C)C4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190923 XPBHBLIAFIIBNH-QZTJIDSGSA-N 531.638 6.342 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)cnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571883 GKGBDBXWELHGSU-PGUFJCEWSA-N 958.589 7.442 5 1 KKBF CN(C)CCCc1c[nH]c2ccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)cc12 165146896 NOFFILAMNKEITG-UHFFFAOYSA-N 920.533 8.962 5 1 KKBF CO[C@H]1C[C@@H](C)Cc2c3oc4cc(Br)ccc4nc-3cc(c2=O)NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O 299844169 GRRRVBFXHGBGOJ-UUOPOTDBSA-N 698.611 5.516 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccnc(Cl)c3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586978946 CZRSOJWBZFYTLQ-UHFFFAOYSA-N 562.763 6.323 5 1 KKBF CC(C)CCOc1cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2cc1Br 587264588 NWRUKTSAPNSXNM-MPBGBICISA-N 522.356 5.101 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc([N+](=O)[O-])ccc1O2 587512199 LYSGBAJKDSDTRG-SSEXGKCCSA-N 534.609 5.887 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccc([N+](=O)[O-])c21 587577570 SSXIWAVIWUVSJW-BWKNWUBXSA-N 502.479 5.741 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587613357 ZDWAHOKKSJSMMC-PCZUCLNZSA-N 700.702 9.844 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 963187799 SZGNVOKQHAUKCX-GCJKJVERSA-N 545.728 6.465 5 1 KKBF O=C(O)CC[C@H]1CCCC[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963217441 QEAPOFCEGCLMMB-XDUMIHHKSA-N 645.621 5.719 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc(CN4CCSCC4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963220675 IHKWHDGOOSVUOU-AINMFIOTSA-N 844.899 7.486 5 1 KKBF CCOC(=O)C[C@@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222689 LLVRRIIKTHPZLB-VSEGYGAJSA-N 760.753 5.875 5 1 KKBF Cc1cccc([C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228536 SPTXTMJIXMTCPN-YAYIQTBWSA-N 706.107 7.723 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233421 JSXSAZRXEOJFEF-WCAWKSPSSA-N 793.785 8.716 5 1 KKBF CCC[C@]1(c2ccc(Cl)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239351 QDVQBGQNLHNTNM-GVYVVWIYSA-N 658.063 7.166 5 1 KKBF Cn1c(SC[C@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2sc3c(c2c1=O)[C@@H](C(=O)O)CC3 963241468 TZOXCJJNMRSIEN-ONGJJODFSA-N 954.790 7.690 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)(CSc2nc(SCC(C)=O)nc3c2sc2nc4ccccc4n23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380352 JWQWMQADLKMJGK-KLWPGCLOSA-N 801.972 8.235 5 1 KKBF COc1ccc(-c2c3c4cc(OCCCN(C)C)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857538713 LIFDIOKCBSNGGP-UHFFFAOYSA-N 655.748 6.109 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O 2356509045 ZYYNEJWFGGVJQZ-ZDURKQSOSA-N 893.168 6.525 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706690 QEGVGQAQPZTQFE-UHFFFAOYSA-N 538.904 12.852 5 1 KKBF O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 4199941 QCOMDRLLHOXCTP-NDEPHWFRSA-N 507.502 5.853 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O 25989686 HTUUWAGTSFXDLB-UHFFFAOYSA-N 590.809 5.017 5 1 KKBF Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1cccc(Br)c1 28646066 CRZYFUJALOXEEA-UHFFFAOYSA-N 521.212 6.434 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 29401197 FJSQSYFVZJVZQW-PKTZIBPZSA-N 502.567 5.922 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc(COCCN3[C@H]4CC[C@@H]3CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C4)cc2)cc1 36289023 ZPSAVXAPYCDAQV-CRBFYLPFSA-N 584.663 7.858 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82174332 MUYZQZIMVVWCGF-LFUSFCIXSA-N 511.651 7.325 5 1 KKBF CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Br)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Br)cc21 95558414 PHMXSDHSXBJNQI-UHFFFAOYSA-N 748.112 9.141 5 1 KKBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(F)c1 103244269 HOAWXSZLDPJKFJ-KPKJPENVSA-N 542.489 5.367 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O 150543182 OCNMDDOECCULNT-DTGLHVDZSA-N 984.205 6.338 5 1 KKBF Cc1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccc(C)s3)[C@]2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])s1 150583947 SOASCTRXYWLCBE-JLDIWXBFSA-N 725.684 6.555 5 1 KKBF Cc1nc2cc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)ccc2s1 165297207 ZMCAQKBWFMOQOT-UHFFFAOYSA-N 867.450 8.905 5 1 KKBF COc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c([N+](=O)[O-])c1 205070049 NTXJJIUAONRUHZ-UHFFFAOYSA-N 501.347 7.066 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@+]8(Cc9ccc([N+](=O)[O-])cc9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1 253635628 YLVXKWTUSBUFLM-ODYNYBLWSA-N 859.040 7.782 5 1 KKBF CCCC[N@+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N@+]8(CCCC)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@H]6[C@@H]7C[C@H]%108 299809799 XMZYCWLNJUEJHA-PKBIYTIYSA-N 698.996 6.896 5 1 KKBF O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299858187 DHRJMWLGOZCTOM-MRUMMDIBSA-N 616.718 6.234 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010638 LWOJZDVPWYGJBB-OSVOVVATSA-N 584.852 5.864 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587037737 MSEWRNAJGCKOSO-UHFFFAOYSA-N 551.369 7.680 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(-c4ccccc4Cl)nc4ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587060263 IMRJZIPDBOJVBG-UHFFFAOYSA-N 610.025 8.381 5 1 KKBF N[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(F)cc1F 587149469 GSTATROPAPFVBY-SANMLTNESA-N 513.456 5.171 5 1 KKBF O=C(O)c1cc2[nH]c(/C(=C\c3ccc(F)cc3)c3cccs3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587163017 FLLGIAKLMULIJM-ROTLSHHCSA-N 574.589 7.634 5 1 KKBF CC(C)(C)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172269 FBNWKACSEOTCLO-UHFFFAOYSA-N 736.823 9.294 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327709 QXKDQIIXCXKTPU-MVSFAKPFSA-N 570.960 6.769 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)[C@@H]1c1ccc(F)cc1 587370660 AKRBFURZIBESBM-BVRKHOPBSA-N 565.582 6.683 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(CO)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587403724 KYMYBHYCAFFSAL-LDLOPFEMSA-N 667.626 5.989 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c1)CC2=O 587463138 UPGAPXPARIJBOP-XMMPIXPASA-N 502.350 6.845 5 1 KKBF O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 653696814 CJFCYYROVYXVES-MOTZXUDYSA-N 549.946 5.894 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](Cn2c3c(c(=O)n4nc(-c5ccccc5)cc24)CCCC3)(c2ccc(Cl)cc2)N1 963034182 YOFLMQCDXIXYIV-AJCKFQJDSA-N 757.294 7.787 5 1 KKBF CCOC(=O)c1ccccc1[C@@]1(c2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963193288 ZOHRUTGNHRUTST-RCZVLFRGSA-N 548.901 5.335 5 1 KKBF CCOC(=O)[C@@]1(C[C@H]2OCCc3ccccc32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227701 QTWOUPRGVJVWEL-ZLSQYAPRSA-N 723.691 5.932 5 1 KKBF Cc1cccc(C(=O)[C@]2(c3ccc4ncnn4c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963228910 FMXUXGXYMMBJRO-BFXRBFBZSA-N 741.673 5.342 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O 2356430195 PBCRZPBVBGFGLJ-ZMDXSTPWSA-N 911.362 14.451 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C 2356540766 JRDOTPFGWVUYGC-RCUAEKALSA-N 604.916 8.361 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@H](O)CCC1(C)C 2356706606 NBVLTLNEPSZSSA-HDMYVSJKSA-N 570.902 10.483 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2480728 WCVAXYZMWVCWTF-UHFFFAOYSA-N 521.957 5.950 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 2483054 XQPJCBAJFPDDPI-UHFFFAOYSA-N 539.947 6.089 5 1 KKBF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4076629 DXTJJJHRQKKNCA-GGAORHGYSA-N 500.338 5.189 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 29243074 UXOKIKTXYVUMOP-LCHYMNQJSA-N 718.716 6.566 5 1 KKBF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 104324325 MWWYSCHPMALVOS-FDDCHVKYSA-N 580.037 6.295 5 1 KKBF O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@H](c2ccc([N+](=O)[O-])cc2)C1 150590699 REQPPFAIQLUPLD-MHZLTWQESA-N 657.472 5.835 5 1 KKBF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccccn3)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299972 NJXGCONVXFATGZ-QNZDOCGJSA-N 696.851 6.760 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627357 MDUPXGLQFXOXAC-AVXHREABSA-O 765.046 11.070 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195496591 WXXGXGKLPUOTGJ-ZUMUWJRRSA-N 720.743 6.005 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@H](O)COC(=O)/C=C/CCCCC[C@H]1O[C@]2(CCCCCCCCCCCCCCOC[C@@H](N)COS(=O)(=O)O)CC[C@@H](O)[C@H]1O2 207164459 VWOFYMDNBZJYJA-UUIKRGKYSA-O 876.077 5.107 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@H]1C)c(C(C)=O)c6C)[C@@H](C)[C@H]5CCC(=O)OC)c(=O)oc(=O)c4c3C 238734974 CWKLUZFASJEGJW-HZVDNRATSA-N 596.684 6.176 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@@H]3[C@H]5O[C@@H](c6c5c5ccccc5c(=O)c5ccccc65)[C@H]34)C[C@]21C 254051354 RWHDALCENIBPKK-MAIPPATDSA-N 704.772 5.467 5 1 KKBF CN(C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 299868123 QXCGEAKTAPVTEY-YIRKGERQSA-N 576.653 5.310 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(SC(F)(F)F)cc2[nH]1 586948301 GREGMSIASCHIEC-UHFFFAOYSA-N 508.503 5.859 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587119376 UBVPZGWCNVZLNF-SECBINFHSA-N 555.380 6.562 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153648 XFUCKYQIDLOAQE-UHFFFAOYSA-N 525.363 5.913 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587339155 FIYRAHOZTKTBSJ-CXHLQDFTSA-N 581.552 5.992 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587340860 IEMPTQZSFSCUNL-BDYUSTAISA-N 500.438 5.650 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587699113 RORFCZPMIMZRFW-WSVYEEACSA-N 523.790 5.335 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076727 HYHFPMDCLPLTJP-PJKFIHJXSA-N 788.771 9.369 5 1 KKBF Cc1ccc([C@@]2(c3ccc(Cl)c([N+](=O)[O-])c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963144999 MXMZEUKCTRHGPR-CJFMBICVSA-N 530.002 5.551 5 1 KKBF CSc1ccc([C@@]2(CCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1 963216991 CTLSHFUKWVTWHF-WJVKJDHCSA-N 734.139 6.953 5 1 KKBF CC(C)(C)OC(=O)C[C@@]1(C2CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218416 SDDGDZNKPCOVDS-UVMFRMCBSA-N 659.648 5.806 5 1 KKBF Cc1ccc(C(=O)C[C@@]2(c3ccco3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(O)c1 963228952 FUWUNRFRMWFCNW-SXSCYYOBSA-N 719.659 6.593 5 1 KKBF CS(=O)(=O)c1cccc([C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963242177 WTZVSGMRZHPGBN-YAYIQTBWSA-N 735.727 6.164 5 1 KKBF C/C=C1/C[N@@+](C)([O-])[C@H]2Cc3c4n(c5ccccc35)[C@@]35[C@@H]6C[C@@H]7/C(=C\C)CN6CC[C@]3(c3ccccc3N5[C@@H]7C(=O)O)[C@H]4C[C@H]1[C@H]2C(=O)OC 1772601742 WCPGHVYZEYNHDM-BPVFMPBNSA-N 660.815 5.281 5 1 KKBF CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccccc6[N+](=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)[C@H](O)[C@@H]1O 1857616236 CVKNFRXBHRMHII-MXJAPJLXSA-N 623.831 6.742 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356509043 ZYYNEJWFGGVJQZ-CNHNAPGKSA-N 893.168 6.525 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)C6=CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]3C 2356830011 JCXQFRPDDOJVIT-ZYDAWOSLSA-N 797.053 11.864 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@]45CCC[C@]13C[C@H](O)[C@@H]4C[C@H](O)[C@]1(CC[C@H](CCc3ccc4cc6ccccc6cc4c3)C1)C5)[C@]2(C)O 2356856926 SESZXKHDGOSWKG-BOWPPWPLSA-N 716.063 9.548 5 1 KKBF O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc([N+](=O)[O-])cc2)sc2cc(O)ccc12 13834318 LEQVXSNTCFPUAU-UHFFFAOYSA-N 502.592 6.278 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O 25991222 BVZZOBOLVOSDSA-UHFFFAOYSA-N 640.869 6.170 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC(C)(C)C)c21 28524707 HTPUJIOTUIKCBV-UHFFFAOYSA-N 570.716 6.104 5 1 KKBF c1ccc2cc(-c3nc4ccccc4c4cc5ccccc5n34)c(-c3nc4ccccc4c4cc5ccccc5n34)cc2c1 49672563 UBDKFJXHPAGKIW-UHFFFAOYSA-N 560.660 10.082 5 1 KKBF COc1cccc2c1c(-c1c3c4c(cc5c(c4c4ccccc14)OCO5)CCN3)c1c3c(cc4c(c32)OCO4)CCN1 85976993 YYCWQXHRSIIBSO-UHFFFAOYSA-N 554.602 7.368 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCC3CCCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198032 PEWOXXGIIVEBHY-UHFFFAOYSA-N 540.476 8.141 5 1 KKBF COc1cc2[nH]ccc2cc1Oc1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NC2CCN(C3CCOCC3)CC2)c([N+](=O)[O-])c1 165281736 DREYKKCCQCUCOZ-UHFFFAOYSA-N 966.602 9.490 5 1 KKBF CCC1=NC(COC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716149 SPIJYUMJUFXBOQ-JHOUSYSJSA-N 637.781 5.133 5 1 KKBF CC(C)=CCC[C@@H](C)C/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C[C@H](C)CCC=C(C)C 255272648 VCBGPHCUVKXFAF-BSBKCZFFSA-N 540.920 13.098 5 1 KKBF Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1cccc(OCCCCCCCOc2cccc(-c3c4cc(N)ccc4c4ccc(=N)cc-4n3C)c2)c1 377805975 ZLUAJGGGDMIJCY-UHFFFAOYSA-N 726.925 9.745 5 1 KKBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586948425 IHLDYJDFAIEGPS-UHFFFAOYSA-N 555.616 5.543 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)nc3ccc(O)c1c23 586988144 ZZKWOTYFUVDOMS-IADCTJSHSA-N 556.530 5.804 5 1 KKBF Cc1cc2[nH]c([C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@H]3c3ccc(Cl)cc3Cl)nc2cc1[N+](=O)[O-] 587058295 RIVDUWBMEPEVIS-FTJBHMTQSA-N 535.431 7.358 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587222485 KDVSAVWPPWQZPT-NSOVKSMOSA-N 699.562 5.115 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587340861 IEMPTQZSFSCUNL-VPUSJEBWSA-N 500.438 5.650 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(CO)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587403723 KYMYBHYCAFFSAL-KDXMTYKHSA-N 667.626 5.989 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579086 YHIRCXKZSXXBBN-JFEZTOQFSA-N 565.534 5.613 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587613361 ZDWAHOKKSJSMMC-ZUFNAWNRSA-N 700.702 9.844 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587750535 IOLDJMPIYNLKFO-LAJNKCICSA-N 505.344 5.045 5 1 KKBF CCOc1ccc(NCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1 962671572 DTGHQNKSBNEWIZ-UUWRZZSWSA-N 649.666 7.474 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](c2ccc(Cl)c(Cl)c2)(c2cncc3ccccc23)N1 963027378 SODDCZHQCXVKAQ-LFGICVIVSA-N 641.558 7.981 5 1 KKBF CC(C)(C)OC(=O)Nc1nccc(Cl)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227692 QSWHDUVGOZBMNA-LSYYVWMOSA-N 732.102 6.954 5 1 KKBF CCOC(=O)C(=Cc1cccn1C[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC 963228490 SEVIURRFMZMTEX-XGRMFJBFSA-N 830.803 6.724 5 1 KKBF O=C(c1ccc(Br)cc1)c1[nH]c2ccccc2c1Nc1nc(N2CCSCC2)ncc1[N+](=O)[O-] 1772614394 VPKMLJCFUNERLO-UHFFFAOYSA-N 539.415 5.156 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1 1857560925 CJNDFNMWIFMBRO-YSSMVSIISA-N 915.017 6.509 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccc(Cl)cc3)c2c1 1857758607 RKRLHZPAPIFFKB-SANMLTNESA-N 512.462 6.202 5 1 KKBF CCN(CC)CCOc1ccc2cc3ccc(OCCN(CC)CC)c(Br)c3nc2c1Br 29462918 KWRMAJMKGLGGAF-UHFFFAOYSA-N 567.366 6.354 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 49777299 NRTNJADFJCRFNL-UHFFFAOYSA-N 544.692 7.296 5 1 KKBF O=C(N[C@H](CC1CCCCC1)C(=O)N[C@@H]1CCCc2ccccc21)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 49917662 HNXPMVTZVVNAOQ-FQLXRVMXSA-N 541.648 6.230 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82136176 JEVQHNGHEONNRM-UHFFFAOYSA-N 529.563 6.437 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3 85772803 UHNJSPPHBVEANW-FYMKWHHZSA-N 624.734 6.872 5 1 KKBF CCCNC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)N(CC23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(CO)cc1I 95785334 ZGQNACCANOEDHF-CWXFLNBNSA-N 671.576 5.646 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@]4(C)[C@H]3CC[C@@]21C 118933871 XRNDYXUMMAKXSQ-WUPLZFTBSA-N 546.857 7.618 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3cccc4ccccc34)c2)c(OCC(C)C)c1 299852389 RBZOFQSDWPQXDE-UHFFFAOYSA-N 528.561 6.401 5 1 KKBF COc1ccc2nc3c(C)c4ccn(CCN5CCC(C6CCN(CCn7ccc8c(C)c9nc%10ccc(OC)cc%10c9c(C)c8c7)CC6)CC5)cc4c(C)c3c2c1 377807472 XNFONPRVWSBSOS-UHFFFAOYSA-N 773.038 10.374 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055474 KHTVQVUPOJHDFS-LOSJGSFVSA-N 555.849 7.703 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587106431 BPLQESINQILYDR-UMSFTDKQSA-N 627.666 9.711 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2cc1Cl 587121058 PYLQBUOZPQHENP-UHFFFAOYSA-N 537.683 6.283 5 1 KKBF Cc1nccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172654 JGUDSEWRYJMGOW-UHFFFAOYSA-N 695.730 7.700 5 1 KKBF COc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587237998 BRHCZQNQDMODGA-UHFFFAOYSA-N 561.641 8.906 5 1 KKBF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(O)c1 587240917 RRHRMINHOUEKBS-UHFFFAOYSA-N 611.610 6.707 5 1 KKBF COC(=O)c1ccc(Oc2ccc3nc(C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)[nH]c3c2)cc1 587269271 JYVAZOHPTATARY-UHFFFAOYSA-N 500.511 5.070 5 1 KKBF CCOC(=O)c1c(Cc2ccccc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618873 XUJDOZKXJHSMOG-UHFFFAOYSA-N 543.985 5.306 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1O 587747641 QYHKIPMJBXYZMY-AKJBCIBTSA-N 529.406 5.734 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587845305 ADYLVHLQPMXTHL-LFVRLGFBSA-N 519.392 5.094 5 1 KKBF COc1ccc(N(C(=O)c2cc(C)ccc2C)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC 653716006 NBYXJYSYYYODNC-LJAQVGFWSA-N 545.636 6.066 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O)C(C)(C)CCC1 936069797 JLURGIFQNZBRAB-OSMDAJJESA-N 552.887 11.743 5 1 KKBF in-vitro CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1cccc([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl 961792531 YYDOHFKBEISLEG-MUUNZHRXSA-N 589.014 7.105 5 1 KKBF O=C(c1ccccc1Oc1ccc([C@@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1[N+](=O)[O-])N1CCCC1 962732154 XLTDUGABTKNVRX-OFVILXPXSA-N 539.510 5.358 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)cc2[N+](=O)[O-])cc1 963066498 PGJFJRPXBIOVLZ-QECWJDIYSA-N 631.638 5.742 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](c2ccccc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963086010 INWGRWGNVQQBAT-ZSFNYQMMSA-N 651.162 8.844 5 1 KKBF O=C1CC2(CCOCC2)C[C@@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963230921 JHTSNJPNYIYUES-FOPBOCKXSA-N 657.632 5.214 5 1 KKBF COc1ccc2cc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(I)nc2c1 963240895 SQWMAPRPCHNECR-MFMCTBQISA-N 788.507 6.720 5 1 KKBF COc1ccc([C@@]2(Cc3ccc(Cl)cc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963243020 YYXACBIZRXLQPO-AJCPBJRWSA-N 770.578 8.271 5 1 KKBF COc1ccccc1NC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)cccc1Sc1ccc([N+](=O)[O-])cc1 1772579325 MHOHPUZZLAMDDX-UHFFFAOYSA-N 549.630 6.116 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccccc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772612240 WEVQAUWYLXTKGZ-UHFFFAOYSA-N 518.561 5.466 5 1 KKBF C[C@@H]1O[C@H](C)[C@@H]2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(O)c9c(=O)c1c2c(c3c47)c98)O[C@@H]6[C@H](C)O[C@@H]5C 2356413258 UJICTSSJDKBRQI-HFLNSCJLSA-N 510.498 5.133 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356428818 YSNDIOZFQNZVGY-WPVYDPPMSA-N 705.124 14.044 5 1 KKBF CC(C)=CCC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)C)C(C)(C)O)=C(C)C 2356451515 ITKQGMYWKIZFRV-ANFMRNGASA-N 687.109 14.994 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215043 CECXRBPYFSCFOR-SXOMAYOGSA-N 525.646 6.240 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4216967 BBQDTCHLPOHWAX-KAYWLYCHSA-N 543.617 5.002 5 1 KKBF CN(C)CCNc1cc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(NCCN(C)C)c3cc4ccccc4nc23)cc2nc3ccccc3cc12 26834679 OTZYHBJEYNGGBZ-UHFFFAOYSA-N 727.958 5.908 5 1 KKBF O=C(N[C@H](CC1CCCCC1)C(=O)N[C@H]1CCCc2ccccc21)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 49917661 HNXPMVTZVVNAOQ-URLMMPGGSA-N 541.648 6.230 5 1 KKBF COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 145845798 BISHVLROUFQUDS-LYYKGUCYSA-N 572.962 13.235 5 1 KKBF O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc23)cc1 473124036 WCTSQYWYLDTVID-JGCGQSQUSA-N 600.700 7.130 5 1 KKBF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)c1C 586946997 HQRUVZPQBJBGBQ-UHFFFAOYSA-N 631.666 6.930 5 1 KKBF Cc1ccc(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(Cl)c2)cc1F 587145587 NOHFJZBQBJVNKQ-UHFFFAOYSA-N 590.994 8.280 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)c(Cl)cc4[nH]3)c-2cc1F 587171804 BLNXDWFUUNPCDN-UHFFFAOYSA-N 783.157 9.668 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587255995 BPTKMBPXTODGPE-QATYDLGHSA-N 901.846 6.223 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 587576744 PMEUJAZXTOMPNV-MVSFAKPFSA-N 537.572 5.326 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609655 OSTLLPATVJMLJF-VWXIVLILSA-N 732.653 6.800 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587680047 NRRGAPDENAWRBI-LFVRLGFBSA-N 550.222 6.116 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753940 XFKQVSTXUVQPMG-FKIZINRSSA-N 504.356 5.858 5 1 KKBF CC1(C)CC2=C([C@@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@@]2(C1)c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963549075 IVDCSDQNPRADKT-ATUKEALCSA-N 732.763 8.815 5 1 KKBF CCOC(=O)CCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 1857573131 OQZUVSMYHYAMRL-UHFFFAOYSA-N 522.594 6.075 5 1 KKBF COc1cccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 2482841 DDQLJKPEADIOOA-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4154363 RERNQMOKHLKVNS-SHQCIBLASA-N 553.999 5.115 5 1 KKBF COc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4209349 GQBOKHPHDAXHPC-UKILVPOCSA-N 544.391 5.370 5 1 KKBF C[C@H]1CCCCN1CCC/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 27649758 ABZPBRVAFRXTLY-DVLQHGRISA-N 501.678 7.039 5 1 KKBF COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(Cl)c5)c4)cc3c2cc1OC 49089532 YHWXSMVLIYQGKB-IBGZPJMESA-N 516.001 5.047 5 1 KKBF CC(C)=CCc1c(O)cc2oc3c(cc4c5c(c(O)c(CC=C(C)C)c(O)c53)OC4(C)C)c(=O)c2c1O 49089551 CHTFQGYVORQVFN-UHFFFAOYSA-N 502.563 6.567 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 59745693 ZAYHYNGKERKFHJ-DRCJTWAYSA-N 570.902 10.771 5 1 KKBF endogenous,in-man COc1ccc2c(c1)c1c3c[n+](CCN4CCC(CCCC5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C 95539758 GSURXQOHCRSZLP-UHFFFAOYSA-N 789.081 9.170 5 1 KKBF C[C@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)C1 103197321 ITAUOUHHUSLTMR-MYGLTJDJSA-N 629.791 6.072 5 1 KKBF Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)Nc3ccc([N+](=O)[O-])cc3)n2)c1 103295196 XNOFUOQWCNNIDN-UHFFFAOYSA-N 503.613 6.373 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 150558114 FXEQZWHMONOEMA-XRWJKOAMSA-N 887.219 13.068 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)C[C@@H]3C=C(C)C[C@@H]4C3)nn1)CC2 169289554 KMVDTWJIMOFUSQ-MZRPXJIUSA-N 776.382 9.264 5 1 KKBF C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 169318423 JPIQVZNKPNXAJF-UHFFFAOYSA-N 570.096 6.301 5 1 KKBF CO[C@@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 208951712 MQCCJEYZKWZQHU-BKJXMOIUSA-N 584.632 5.547 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@H]4[C@@H]3C2=O)cc1 254129202 DGKFVZWKJNAMFW-CEZRPIRXSA-N 501.583 5.918 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cnn4cc(Br)cnc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587008056 GRPUHNOHNYEGGB-UHFFFAOYSA-N 568.343 5.317 5 1 KKBF O=C(N[C@H](Cc1nc2cc([N+](=O)[O-])cnc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587034585 PMPCYXRZIKQVRJ-FQEVSTJZSA-N 575.650 6.773 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3CCCN3Cc3ccc(Cl)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587076629 NREGZOQCWJSRAZ-MHZLTWQESA-N 566.013 6.835 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3ccc4ccc(Cl)cc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587081454 WVCAKWQSBHTIQC-UHFFFAOYSA-N 535.943 6.501 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1 587555120 OATBMFACUVMEEC-BVAGGSTKSA-N 507.857 6.588 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572856 ABDUPVGCEITDEI-GGXMVOPNSA-N 527.485 5.058 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693868 KIVKVNUDCAWMFF-MYODQAERSA-N 540.216 7.006 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587750211 HFPDFGZWXBEKGV-ODCWNRFASA-N 507.363 5.973 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587873160 WJEFRQNFHBYOLT-UHFFFAOYSA-N 516.938 5.440 5 1 KKBF Cc1ccc(Oc2ccc([C@]3(C)c4ccncc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])cc1C 962399718 DHJMKZCCMZYCGR-JGBHCADMSA-N 655.707 7.923 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cc(F)c([N+](=O)[O-])c(F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681250 UWMTYTYJAFMBIS-JOCHJYFZSA-N 522.426 5.697 5 1 KKBF C[C@]1(c2ccc([N+](=O)[O-])cc2Cl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963024292 UMQNEWUFXHGRHB-NVQXNPDNSA-N 524.360 5.798 5 1 KKBF COc1ccccc1C[C@H]1N2CCC(CC2)[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963225532 NSKXYVDXLHQYLN-ORBKSGFDSA-N 720.735 6.010 5 1 KKBF COc1ccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Br 963229294 UGRUARDQNHXEPC-OOOSNSGVSA-N 704.486 6.504 5 1 KKBF CCc1ccc([C@H](C[C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 963233484 JWDODSWFDHDTNC-ZDMXQHPPSA-N 792.197 8.187 5 1 KKBF Cc1cccc2c1[C@@]1(CCCC[C@@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853198 FQUHTAFNGOCKKE-KABRZNFWSA-N 545.614 6.063 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)C[C@H]2CO)=C(c2ccc(Cl)cc2)C1 1772608081 GNLVQKAOMIMPFW-BHVANESWSA-N 912.510 7.707 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]1CC[C@@H]2[C@H](CN5C[C@H](C)CC[C@@H]5[C@]2(C)O)[C@H]1C[C@@H]34)c1ccc2cc3ccccc3cc2c1 2356853505 RGVXOIYMPRRWIP-PIVAXYLUSA-N 786.198 11.525 5 1 KKBF CC(=O)N1c2ccccc2S[C@H]1c1cc([N+](=O)[O-])ccc1OCCCCN1CCC(C(=O)c2ccccc2)CC1 28008377 RAMNKBJYUSSJPV-HKBQPEDESA-N 559.688 6.506 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563101 GEDVHGKOQCAASY-HWBHSULVSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95611973 FBMLVNDXALQUNW-PUMHPJKESA-N 746.770 7.346 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 105164622 IANJBJATNBMWAT-XPHONNTDSA-N 527.669 6.585 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 169296163 UDEGQRNNGVHRAM-ALLMJSSQSA-N 897.035 5.616 5 1 KKBF CCCN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@@H]1CC=C(C)CC1 169305942 QWFONOAMEWOARC-IXCJQBJRSA-N 548.728 7.025 5 1 KKBF C[C@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c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c1nc2cc3nc4ccccc4nc3cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586904553 VCYFLQVGLSVIGD-WXGXCJAYSA-N 630.921 10.600 5 1 KKBF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586947196 YLQACSAUOFSDBS-HXUWFJFHSA-N 625.659 5.278 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586961115 PPLPSPFRGOEXER-VZILEOBVSA-N 635.698 6.539 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587047167 SLGGTEMGUJZCLC-UUWRZZSWSA-N 766.634 9.539 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(Cn4nc(C(F)(F)F)c([N+](=O)[O-])c4C)[nH]c3cc21 587117472 JINWJSRCQIXXCN-UHFFFAOYSA-N 663.521 5.462 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c2cc1F 587186510 VZEBUDTZQHKBRL-UHFFFAOYSA-N 572.743 5.336 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])cnc4[nH]3)cc2)c(OC)c1 587220403 ROJCCWKAHDZUAN-DHUJRADRSA-N 657.683 7.090 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4ccccc4N/C3=C/Cl)c2c1 587617106 AHLIWSRHCJLMDD-XKZIYDEJSA-N 553.984 5.304 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(Oc3c(C(=O)c4ccc(Cl)c(C)c4Cl)c(C)nn3C)c2c1 587618371 PAXRUWJUPDMYHF-UHFFFAOYSA-N 734.618 8.541 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C(F)(F)F)c2c1 587619992 NIAUJOCOIGHNAZ-UHFFFAOYSA-N 560.337 6.878 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3F)c(-c3ccccn3)c2c1 587620009 OCCWVGFYNYPMFJ-UHFFFAOYSA-N 552.971 6.407 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(Oc3ccc(C=O)cc3OC)c2c1 587621602 WQXNBWSQFGRQSY-UHFFFAOYSA-N 618.580 6.074 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1c(-c2ccccc2)[nH]c2cccc([N+](=O)[O-])c12)C(=O)OCc1ccccc1 587646696 HLUIVCGYONOQHD-QHCPKHFHSA-N 515.566 5.922 5 1 KKBF Nn1c(SC[C@]2(c3ccccc3)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nnc1-c1ccc([N+](=O)[O-])cc1 963090935 ZEUDMDGKTLIBAS-JHFNHSSYSA-N 910.902 8.559 5 1 KKBF COc1ccc(C2=C[C@@]3(c4ccc(O)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963211567 CKSFMEYKHHJYMT-GUFBGCBBSA-N 743.681 6.860 5 1 KKBF COc1ccc(-c2cc(C(F)(F)F)cnc2[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963226682 PBBYVRRWXMVTIV-VHRGECNRSA-N 770.673 7.822 5 1 KKBF CCOc1ccc([C@]2(CCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227561 CPWPQHKMRTWVRV-RHBXAEEVSA-N 697.653 5.976 5 1 KKBF Cc1ccc(C(=O)C[C@]2(c3ccco3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(O)c1 963228948 FUWUNRFRMWFCNW-HTOJEEBVSA-N 719.659 6.593 5 1 KKBF COc1ccc(CN2CCC3(CCN(c4nc(=O)c5cc(C(F)(F)F)cc([N+](=O)[O-])c5s4)CC3)C2)cc1 1772607637 ZREYSTHLWRWWHM-UHFFFAOYSA-N 534.560 5.085 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]2(CC[C@@H]5C[C@]6(CCCC67CCCC7)[C@@H]6C=Cc7cc(O)ccc7[C@@]652)[C@@H]1O)[C@@]34O 2356352987 FOVUCRRCGJRAJI-LTRJBAENSA-N 935.127 7.039 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2ccc(O)cc2)c2c3c(C[C@H](C)OC(=O)c4ccc(O)cc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c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c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B@@-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356799432 ULGBQQKIAPJCNO-OHMHFYKFSA-N 853.665 10.888 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356836055 KWOZSBGNAHVCKG-HZUSFGNMSA-N 889.235 13.481 5 1 KKBF NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 13878869 BIYLBWGWDPZLPM-SANMLTNESA-N 502.615 5.548 5 3 KKBF Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 66128509 LEDKLVVZSNCMOI-QHCPKHFHSA-N 579.535 5.789 5 3 KKBF C[N+](C)(C)c1ccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 27081127 YPYQKDUOOYLDDG-UHFFFAOYSA-N 527.729 8.005 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85559045 IRRFGTZSWSHKPR-HNMBLXIBSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 85561468 VYIXUVZBGLOKLY-BZKFZLIYSA-O 803.095 11.792 5 1 KKBF endogenous,in-man O=[N+]([O-])c1c(Cl)c(Cl)n(CC(I)=C(I)I)c1Cc1cc(Cl)cc(Cl)c1O 95588098 IBBLKBJMWGVLKS-UHFFFAOYSA-N 773.745 7.780 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100781505 SVQBXFMDOMCWNO-MLUIVGHDSA-N 600.884 8.729 5 1 KKBF endogenous,in-man CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2CCc2ccccc2)cc1[N+](=O)[O-] 169709956 WRPSRMIRRUHFKL-UHFFFAOYSA-N 825.011 6.744 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 587119693 UQRMKTOQDATJKA-OAHLLOKOSA-N 531.607 8.198 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc([N+](=O)[O-])c1 587135499 DOOAJOIIWTZQLZ-UHFFFAOYSA-N 552.459 7.663 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587224208 QPKWPPQQQBIKRA-RUZDIDTESA-N 569.415 6.862 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587257002 ROUBSDCRAYTUTJ-DHMWWSMLSA-N 840.940 5.600 5 1 KKBF CCCCCOc1cc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2cc1Br 587263241 PBUFELOYMXCBMS-UHFFFAOYSA-N 530.423 5.286 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C 587328768 VMMXXZGSTIWRRA-XRKRLSELSA-N 517.940 7.012 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CSc3ccc(F)cc3)c2c1 587620895 IZRHISRSCUWAJQ-UHFFFAOYSA-N 581.622 7.123 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587718213 YWCCZTJVSLXANY-AMXDTQDGSA-N 525.296 6.931 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587722841 UCRTUQICQPLMHR-GTJPDFRWSA-N 516.333 5.899 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587845128 MZJKFGRPLPAKCY-RZFZLAGVSA-N 531.403 5.743 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587937851 ZFNNJVZHTACZDZ-AHNXDODVSA-N 886.831 6.358 5 1 KKBF COc1c(OCCCCN(C)Cc2ccccc2)cc2oc3cc(OCCCCN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 653759958 PVSJXUQVWOEDCG-UHFFFAOYSA-N 761.016 10.260 5 1 KKBF Cc1ccc(C)c(-c2nc3ccc(Cl)cn3c2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963214948 AMKGSYIOOUOTNL-MFACQUFMSA-N 760.159 8.143 5 1 KKBF CN1CCN(Cc2ccc([C@]3(c4cccc(Br)c4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963219654 HTFWBUROAOGPNE-VCRWUWJOSA-N 848.707 7.271 5 1 KKBF NC(=O)Cc1ccc([C@]2(c3ccccc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963227730 DUSMTKONVUHDAQ-LUPQGNFSSA-N 738.706 5.989 5 1 KKBF O=C(O)Cc1ccc([C@]2(c3ccsc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963234042 LPSBUTARPRANMZ-JCVFDAPQSA-N 727.729 6.511 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356549729 IWZRTQIXVDXLNL-UHFFFAOYSA-N 556.919 12.357 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356706942 XFZVFJBUSCMSAZ-ADNHOPRCSA-N 717.044 9.957 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 774230 CZVJBOKTQFPUEW-UHFFFAOYSA-N 557.437 5.483 5 1 KKBF O=S(=O)(c1ccc(Br)cc1)n1c2ccc(Br)cc2c2nc3ccccc3nc21 1860789 RRWBGGIOMXSDOP-UHFFFAOYSA-N 517.202 5.500 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@@H]1O 8195611 RQWOHGAQECLWCJ-PHLNWBSBSA-N 596.852 8.905 5 1 KKBF aggregator COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccn1 28524679 IQAGIMRZZVBEQG-UHFFFAOYSA-N 520.615 5.609 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@@]4(C)[C@H]3CC[C@@]21C 58655469 AUUYIMAUPAWBSG-VGYZJLDASA-N 516.831 8.256 5 1 KKBF CS(=O)(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1 68250456 GTEDMDSLGCKYMS-UHFFFAOYSA-N 504.398 5.165 5 1 KKBF COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)-c1cc(ccc1OC)C[C@H]3[N+](C)(C)CC2)[N+](C)(C)CC4 85838786 CAKZYCHSLAJXSM-ROJLCIKYSA-O 652.832 7.032 5 1 KKBF Cn1c2c3c(ccc2c(=O)c2c(O)cc4c(c21)C=CC(C)(C)O4)O[C@@](C)(/C=C\c1c(O)cc(O)c2c(=O)c4cccc(O)c4n(C)c12)CO3 95911751 PAUHEDRJXMTAAA-KFULNLPKSA-N 660.679 5.947 5 1 KKBF biogenic,in-vitro COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 96926846 CYBSASCRVJKSHU-UHFFFAOYSA-N 630.628 5.052 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(Cl)cc4c(=O)c3c2)[nH]1)C(C)C 164948396 YOYUCJWJKAMMML-ANFUHZJESA-N 815.328 6.468 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165274984 LQPQEOBNRFQXPJ-UHFFFAOYSA-N 971.021 10.135 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@H]%11[C@@H]7%10)[C@@H]%12[C@H]9%16)c48 169354288 KHSILXMXIDDFSU-WOLFPDTESA-N 823.849 14.206 5 1 KKBF O=C(Nc1cc(-c2ccc(-c3ccc([C@@H](O)c4ccccc4[N+](=O)[O-])cc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 299867229 XSOMANPBJVKCHV-BHBYDHKZSA-N 637.670 6.588 5 1 KKBF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587069583 DPHPUYLLJBRQMA-KQFNWUJVSA-N 611.481 8.518 5 1 KKBF FC(F)(F)c1cc(Oc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)cc(C(F)(F)F)c1 587110483 YYJCHHGJIDGQOL-UHFFFAOYSA-N 522.448 9.366 5 1 KKBF Cc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172219 DHBPEKYEMGLGIU-UHFFFAOYSA-N 694.742 8.305 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587266245 JVHJUIHXXUHSGX-LBPRGKRZSA-N 550.475 5.372 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 587576885 QBWCURLICGZHBS-IRPSRAIASA-N 505.486 5.856 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3Cl)c(C)c2c1 587619004 QFTJHPGFVFQRLE-UHFFFAOYSA-N 550.818 6.277 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(Sc3ncc(CO)n3C)c2c1 587621769 ZNXUOLSJNVITJP-UHFFFAOYSA-N 583.623 5.069 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587847029 FLGDPRVMKKOPRP-PSLXWICFSA-N 519.392 5.094 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccc(Cl)cc3Cl)CCCC2)c2cc(Cl)ccc21 653817023 VMGAWAGBUUDCJA-YTMVLYRLSA-N 568.952 7.254 5 1 KKBF CCCCOc1ccc([C@@]2(C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1OC 963009822 DKWKBWMBZACNGO-LWQYYNMXSA-N 561.682 6.285 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](c2ccc(OC)cc2)(c2cc([N+](=O)[O-])ccc2Cl)N1C(C)=O 963304141 QSARTUJBLJWIHB-VXMGAWDISA-N 845.283 6.352 5 1 KKBF Cc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1857759184 UNJFXXCHHNOQMJ-RRPNLBNLSA-N 507.571 6.715 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](C)C[C@@]2(C)O1 2356286241 CLGFMDWNSYMFRK-GOSZMSIBSA-N 598.912 9.994 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356614108 HUWBPNLKFSPUNU-XPSQVAKYSA-N 568.886 10.547 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356706653 PATYWYIXFHUKCT-STULAMTKSA-N 787.135 11.142 5 1 KKBF CC(C)[C@H](NC(=O)N1CC[C@H](C)O1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28474226 KONBXVXICPEMGC-GYONPCJKSA-N 678.186 5.492 5 1 KKBF Cc1cc(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)[C@@H](C)CN(C)C)ccc1[N+](=O)[O-] 49605128 JZEUHRBMVAVHSY-SANMLTNESA-N 643.810 5.294 5 1 KKBF CCOC(=O)CNC(=O)C(=O)[C@@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 49793411 ZYIFODIUXXTNDG-MPQUPPDSSA-N 745.873 5.952 5 1 KKBF Oc1ccc(O)c(-c2c3nc(c(-c4cc(O)ccc4O)c4ccc([nH]4)c(-c4cc(O)ccc4O)c4ccc([nH]4)c(-c4cc(O)ccc4O)c4nc2C=C4)C=C3)c1 95611932 UJBLKBHSMGBUOB-UHFFFAOYSA-N 742.744 8.968 5 1 KKBF Cc1cccc(N2C(=O)[C@H]3[C@@H](c4c5ccccc5c(Cl)c5ccccc45)N([C@H](C(N)=O)c4ccccc4)O[C@H]3C2=O)c1C 299814721 SXUMLEVGKFCHDK-JSSJSZTNSA-N 590.079 6.336 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C=C5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 299816857 VNZNUIVVNADIDN-SKEFILETSA-N 871.176 12.505 5 1 KKBF O=C(O)c1cc2[nH]c(CN(Cc3ccccc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587195306 DEYJLOXEXYEPKV-UHFFFAOYSA-N 567.601 7.052 5 1 KKBF O=C(NCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587228005 FSAOULIJFLSTBV-UHFFFAOYSA-N 549.539 5.314 5 1 KKBF Nc1c([C@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587328364 JWJLEFFOJXSGOG-ABYGYWHVSA-N 544.922 6.724 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(C)C)cc3)c(C(=O)C(F)(F)F)c2c1 587618409 PKGWANQRCZZKHQ-UHFFFAOYSA-N 561.538 6.421 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(COc2ccc(C)cc2[N+](=O)[O-])c1 587865987 RVCMMOUZTOCAIT-UHFFFAOYSA-N 525.483 6.452 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccccc3-c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587959253 OUUKGCFJPHGMJZ-UHFFFAOYSA-N 538.559 7.103 5 1 KKBF CCN1C(=O)[C@H]([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)c2ccccc21 963215489 BJODVNPFVSESCP-RITSTGFBSA-N 706.664 5.550 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(F)cc2)(C2C[C@@H]3CC[C@H](C2)N3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230838 ISZZKSMNRBILMU-LSVYZADSSA-N 708.699 6.382 5 1 KKBF Nc1ccc2c(c1)CCCC[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236400 MIMRMGDCBRQPJC-YTWZBVJHSA-N 650.644 6.021 5 1 KKBF COc1cc2c(=Nc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c[nH]c2cc1OCCCN(C)Cc1ccccc1 1857576186 VVYOHXFCTNHUDZ-UHFFFAOYSA-N 540.542 6.237 5 1 KKBF CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=C[C@@H](O)CC2(C)C)C(C)(C)C1 2356436553 QDCQOKGGYSYLJF-SAMNPIAGSA-N 829.307 16.544 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@H](O)CC1(C)C 2356792955 KDAAEIFGIUMDOQ-UWNKZCSISA-N 600.884 8.777 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(O)cc54)c2C)O[C@H]31 2356865636 WCRMVPMXNNIFLL-ILFWFZRHSA-N 594.660 7.215 5 1 KKBF O=C(Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 17546117 KCBFDEFJHMOUNT-UHFFFAOYSA-N 552.456 7.752 5 3 KKBF O=C(CCCN1CCC2(CC1)C(=O)N(CCc1ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc1)CN2c1ccccc1)c1ccc(F)cc1 26961359 AYDICYGRWUFLHA-UHFFFAOYSA-N 677.737 6.360 5 1 KKBF COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1-c1ccccc1 28525361 OCWODOVKPXKYFP-UHFFFAOYSA-N 505.600 6.155 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Cl)cc3)c-2c/c1=N\C1CCC(OC)CC1 95573459 MNTAMAOKEIDPII-DNGXXSEMSA-N 540.067 6.789 5 1 KKBF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1c2ccccc2cc2ccccc12 139542992 MZUWUOHYPWPBOP-UHFFFAOYSA-N 505.614 7.021 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(OCc2ccccc2)c1 165384801 QMCUWDYOAIVMKE-UHFFFAOYSA-N 931.512 8.862 5 1 KKBF COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 195497863 QFOXEXHDCCSLPE-BHVDQXFQSA-N 746.806 6.183 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC 253639342 ZWGYIQCSZDFZQV-NZUCHVTOSA-N 781.224 10.272 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 253952215 YVAXPVVFNIJWBK-XWTLZPBOSA-N 887.175 12.205 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011630 TWFZLCQJBYUISX-JVAKMFGZSA-N 561.079 7.499 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587054588 GPMCIFZQLNECAZ-SFHVURJKSA-N 552.212 6.105 5 1 KKBF COC(=O)[C@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587097841 KYNKAKVFVHJGFJ-CUNXSJBXSA-N 526.545 5.089 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587150776 TZQYARKGLYVEFS-INIZCTEOSA-N 581.531 5.639 5 1 KKBF CCCc1c(O)ccc2c1O[C@](COC(=O)c1cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c1)(c1ccc(C)cc1)CC2=O 587473491 WBXNMXRNTOSPOO-UUWRZZSWSA-N 639.617 6.440 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)c(=O)c3ccccc23)c(O)c1 587667609 QHCBZNCWJJJDDQ-UHFFFAOYSA-N 579.700 8.176 5 1 KKBF O=C(O)c1cc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587950077 JLSRWVYFNOUDKY-UHFFFAOYSA-N 536.584 6.330 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471406 DEFNJZIBSCHCBV-SAIUNTKASA-N 598.615 6.402 5 1 KKBF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)N12 962667412 NUFXSVNBFBAZBT-LEAFIULHSA-N 501.514 5.049 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962711823 LIEAGGXNNCDALH-XDFJSJKPSA-N 680.630 6.820 5 1 KKBF CCC[C@@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213901 IZDIHUTVRCPPLV-IPZQJPLYSA-N 641.608 6.652 5 1 KKBF O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=C[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963229436 WGODPINAONJIDG-HCPWKLSCSA-N 897.758 6.555 5 1 KKBF CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)cc2)cc1 1857646247 ZVCGRRJKBVKGTG-UHFFFAOYSA-N 538.021 7.773 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc3ccccc3c3c2c(-c2ccc(Br)cc2)nn3-c2ccccc2)c1 1857754162 JDAQLRMZLNVWIC-UHFFFAOYSA-N 521.374 7.578 5 1 KKBF CC=C(C)CCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356541876 OXPQJSVMVIIPNK-UHFFFAOYSA-N 538.904 12.996 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@@H]21)c1ccc2cc3ccccc3cc2c1 2356870496 XSBFRQQHVNCHAL-MIQCVPGTSA-N 760.160 10.991 5 1 KKBF CC(C)C[C@H](NC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 5837613 GOCMQBVTHPTLRD-NVQXNPDNSA-N 505.640 5.715 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 82163547 AMXYDBFQCDIQBT-UHVVYFEBSA-N 511.651 7.325 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 95613327 KHVQFKZXEGQJHS-WXFVQKMDSA-N 768.745 8.831 5 1 KKBF O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(I)cc23)c2c[nH]c3ccc(I)cc23)cc1 96905413 XKUQTIDZTPYRFJ-UHFFFAOYSA-N 619.200 6.947 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(C(=O)N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 105175362 QJIYHMQPZUHOAF-DJTUGTFESA-N 531.701 6.335 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CCCCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150579906 HGBVZQKRTUOKIH-HTOBSGDESA-N 989.213 8.278 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]cc(Cl)c5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165243798 PKOQQNJEZPCQPV-UHFFFAOYSA-N 901.914 9.918 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(Cl)c(Cl)c3)cc2[N+](=O)[O-])CC1 165249324 JGJXIUVOYVRLEH-UHFFFAOYSA-N 896.338 9.758 5 1 KKBF CCCCCN(CCCCC)C[C@H](O)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 169337967 QESHJYUBGCHVKY-DEOSSOPVSA-N 514.459 9.034 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c4c7c4c%22c(c%21%17)c7c%16c%13c%10c7c84)[C@H]2[C@H]%20c2c-%19c4c7c8c2[C@]3(C1)C1=C5[C@@H]2[C@@H]3[C@@H](C5=C%12[C@@H]%14[C@@H](C7=C5[C@H]3[C@@H]18)[C@@H]4[C@H]%18%15)[C@@H]%11[C@@]91C[N+](C)(C)C[C@@]621 169347456 FSDQXCDUDGIUJZ-RRUDGOPWSA-N 877.018 11.963 5 1 KKBF O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@@H](ON(c5ccccc5)[C@H]4c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 195493063 UUIGNRLGAJEAOJ-CSKGYRQTSA-N 842.821 7.196 5 1 KKBF CCO[C@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](C)OCC)c(C)c4CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c3C 253688055 BWYCLZGTNSUEGR-ROJLCIKYSA-N 795.086 6.864 5 1 KKBF C/C(C=C=C1C(C)(C)CC[C@H](O)[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2[C@@H](C[C@@H](O)CC2(C)C)O1 255260025 PVEQEACTAZYHGN-XWEYLWSRSA-N 586.857 8.328 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 257468818 KWOZSBGNAHVCKG-RDACNDNISA-N 889.235 13.481 5 1 KKBF in-vitro CC[C@@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299830482 INEXDFNNPUNNJK-CLBZORGRSA-N 829.058 9.535 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c-2cc1F 587172904 PROJHYOOKIGPOH-UHFFFAOYSA-N 782.811 9.093 5 1 KKBF NC(=O)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173353 YRWFPIBTZSETOP-UHFFFAOYSA-N 723.740 7.095 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587262246 GSOOMXNMQRWMST-ZDUSSCGKSA-N 506.353 5.620 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c2c1 587621237 QUNPUMKDZSIQMX-VMPREFPWSA-N 656.629 5.652 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])c(C)n3)c(=O)c3ccccc23)c(O)c1 587663579 LRACVYMHCSXYAG-HXUWFJFHSA-N 546.628 5.490 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587680045 NRRGAPDENAWRBI-FATZIPQQSA-N 550.222 6.116 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc([N+](=O)[O-])cc1 587753934 XDSYGXNSOGAZGZ-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847228 SUXRXJRVHNGKNO-YTEVENLXSA-N 507.812 6.925 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587853366 QGYALKGFLKNDRS-DLUDVSRJSA-N 579.923 6.731 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C\C(=O)O 587935662 FAGYNBOPZKVCEY-DTAYZCKBSA-N 841.793 8.969 5 1 KKBF O=[N+]([O-])c1cc([C@@]2(c3ccc(F)cc3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)ccc1Cl 962649188 ZLDKMHOOTCIISH-YZNIXAGQSA-N 514.000 6.426 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2cccc(CN3CCN(C)CC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214801 MLEOCARITLPKAG-AINMFIOTSA-N 835.911 6.974 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(C3OCCO3)s2)(c2cc(Cl)ccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215225 BARJKRVADBYMPW-SXSCYYOBSA-N 804.617 8.175 5 1 KKBF CCCC[C@H](O)[C@H](CCCC)C(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356613395 KKWZESFEZDVYEI-MLJGYVPSSA-N 901.323 12.699 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2 2356700946 NRQUXOREHDELAQ-UHFFFAOYSA-N 530.661 8.209 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356787268 ULGXMGDBVFOYRY-AGSXMJPOSA-N 570.902 10.627 5 1 KKBF C[C@@H](NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4055889 BZSQOCUTHPMJNY-HSJHCEBHSA-N 511.893 5.085 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4207296 GRQZLMKUTNSOCT-FYYLOGMGSA-N 558.772 5.148 5 1 KKBF COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 26998277 FNQLKHWUDGEWLQ-UHFFFAOYSA-N 557.711 6.550 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccccc2Br)c(C(=O)c2ccccc2)c1 27184697 CHNZATOFCIZBET-KNTRCKAVSA-N 650.485 7.681 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85556861 MVGBUJJTKGIFFM-OTEGYGNMSA-O 726.997 10.348 5 1 KKBF endogenous,in-man CC(C)(C)Nc1c(-c2c3ccccc3cc3ccccc23)nc2ccc(NCCCCCCCCN)cn12 95560779 QFZCZRKHVMVAFN-UHFFFAOYSA-N 507.726 8.229 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 95575641 WBPUWXSOZCLZPH-PNFNHJRFSA-N 557.620 7.454 5 1 KKBF C1=C2C[N+]3(Cc4ccccc4)CC[C@@]45c6ccccc6N6[C@H]7OCC=C8C[N+]9(Cc%10ccccc%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@H]([C@@H]2C[C@@H]43)[C@@H]65)[C@@H]%10[C@@H]7[C@H]8C[C@@H]%119 169289640 IXWVDIIFVCHSRO-SJUGQFMPSA-N 767.030 7.697 5 1 KKBF COCCOCCOC[C@@H]1[C@@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169362920 PPWDJZIJJBUFKQ-XDFORDENSA-N 930.998 14.445 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@@H](CC2(C)C)C[C@]3(C)O)C(C)(C)C[C@@H](O)C1 257474649 LMIFPRVTIOZTJN-GUTMZFDWSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CC[N@@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3 473112482 DZSLVRSYGSLEGV-WRZFLEQSSA-N 899.147 7.140 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587057966 YORRFBAZFUGWOY-QFIPXVFZSA-N 505.987 6.528 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(Cl)c(OC(F)(F)F)cc4[nH]3)cc2)nc1C(F)(F)F 587117796 GMONKEVODMSOMF-UHFFFAOYSA-N 505.762 5.954 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587471192 OPMSOZOMXWZQKW-SSEXGKCCSA-N 515.562 6.956 5 1 KKBF O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Br)cc3)c(CN3CCN(c4cccc(Cl)c4)CC3)c12 587644325 UTUUUQIPCKVECO-UHFFFAOYSA-N 525.834 6.481 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933206 YDFZMLWRHJTSBW-WDHOHNSMSA-O 883.225 13.685 5 1 KKBF endogenous,in-man O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035141 ZYBQDJYXOLHAMK-QSPGDECHSA-N 739.183 9.174 5 1 KKBF CC1(C)C(=O)C[C@@H]2C[C@H]2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218036 FPPIQHVQXAYCOM-RRVBCTICSA-N 627.606 5.299 5 1 KKBF COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 963218096 FZOARUBNGGVJLY-ZJJOJAIXSA-N 826.749 6.551 5 1 KKBF Cc1ccccc1[C@]1(c2cccc(CN3CC=CC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219609 SYHADOWTURKTNL-HQLCZOSHSA-N 752.780 7.441 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(CN3CCSCC3)cc2)(c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229362 VTBVHABCRHGISQ-MVNOZWHVSA-N 808.816 7.588 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCN(C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857603139 ZOAMOMIKRWFTDJ-FMQUCBEESA-N 627.778 7.705 5 1 KKBF Cc1ccc(CNC(=O)c2ccc([C@@H]3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1 1857765110 VHTHZQVHMJQSFE-LJAQVGFWSA-N 537.641 6.604 5 1 KKBF CCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=Cc2ccc(O)cc2)c1 2356699391 QVQNHEJXSAKAOK-UHFFFAOYSA-N 636.917 11.716 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc([C@H](C)CC)cc4-2)O1)O3 2356795077 IGQXZFHBOUMSDQ-YSALFSIISA-N 775.642 11.839 5 1 KKBF CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1 13781326 JLIDJRGQAIERBG-UHFFFAOYSA-N 508.574 6.458 5 1 KKBF COc1ccc(CN(C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26475976 MRMTUZGXPMQFHW-VOTSOKGWSA-N 547.655 6.182 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 29335994 FBUMXJBIMHELFZ-WPWIOTJGSA-N 668.751 7.672 5 1 KKBF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82134357 AVIMJALUSLHDEF-ZHRRBRCNSA-N 513.520 5.991 5 1 KKBF CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Br)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Br)cc21 95557816 BPEANJYGVIVBPO-UHFFFAOYSA-N 713.667 8.575 5 1 KKBF CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)/C=C/CN(C)C 96928307 KYITYRICHGVEAO-RMKNXTFCSA-N 571.005 5.674 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 100778241 DJOWTWWHMWQATC-NFCZSSNKSA-N 602.900 8.713 5 1 KKBF endogenous,in-man COc1cc2nc(N3CCCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCCc3ccccc3)c2cc1OC 105125264 RKVNOIQZFUHNAA-UHFFFAOYSA-N 584.677 5.261 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1CCC1=C/C(=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)OC1=O 166238021 OIYDWWVQMPRJQY-IWEGAZGNSA-N 598.868 9.492 5 1 KKBF O=[N+]([O-])c1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299820103 CKEORTDUQSXQTK-MTMPWRRASA-N 842.997 7.471 5 1 KKBF CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@H]1C[C@H]2C[C@H]3[C@@]1(C=C2C(C)C)CC[C@H]1[C@](C)(C(=O)OC[C@@H](O)C[N+](CC)(CC)CC)CCC[C@@]13C 299835714 MMRWUQJZZBDZOH-ZBWQHDRDSA-N 691.051 6.379 5 1 KKBF Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1cccc(OCCOCCOc2cccc(-c3c4cc(N)ccc4c4ccc(=N)cc-4n3C)c2)c1 377819892 REPXTSIOSPBXKP-UHFFFAOYSA-N 700.843 7.811 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586904552 VCYFLQVGLSVIGD-JJPGDFMNSA-N 630.921 10.600 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(Cl)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913432 ZHAVEXSKMGHIIK-ASNAGGNXSA-N 648.197 5.030 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913712 RSEAFTARIGNLNM-GVPCFVFXSA-N 668.875 6.774 5 1 KKBF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1 586978421 RNYVWOSZPHVQSN-IBGZPJMESA-N 511.217 6.342 5 1 KKBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c5ccccc5c5ccccc5c4[nH]2)cn3C2CC2)C1 587172304 FOWIDNKPMGSEMA-IBGZPJMESA-N 531.635 6.643 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cccc([N+](=O)[O-])c2[nH]1 587200064 BLXCWCCOWQAEDG-FAIXQHPJSA-N 727.821 8.892 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587334933 IQXIVJYVPZOJAY-RXRKNCQZSA-N 731.562 7.786 5 1 KKBF COCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1 587362773 NDKRNSCHICOGFF-PCLIKHOPSA-N 524.529 6.295 5 1 KKBF CCOC(=O)C[C@@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222687 LLVRRIIKTHPZLB-SCUVRINCSA-N 760.753 5.875 5 1 KKBF Cc1ccc2c(c1C)[C@@]1(CCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239205 OJURAEHNRHVFNB-UXCMTWRGSA-N 651.628 6.112 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(N3CCOCC3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772606785 LNNSNXSUGGWCTD-UHFFFAOYSA-N 640.718 5.407 5 1 KKBF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5c[nH]c6nccc-6c5)c4)CC3)O[C@@H]3O[C@]4(C)O[C@]23[C@H]1C[C@H]4O 1857771983 YVNUEPQHOANTMV-XXZDVAANSA-N 946.093 5.558 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356444205 OMJAWWPQNWDDBQ-LHEWISCISA-N 568.886 10.714 5 1 KKBF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4211847 SGOUPCYBIWWKNY-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF COC(=O)c1ccc(C(=O)N(C)[C@H]2C[C@@H]3O[C@](C)([C@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)cc1 27329830 TVIALAOHRQNPOI-FYTQPZCRSA-N 628.685 5.693 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28563057 RDOHASXHDLRQHK-JADSYQMUSA-N 517.669 7.017 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CCS[C@@H]2c2ccc(Cl)cc2)c2ccccc21 103081755 YSNRSOKCLIRSAS-GDLZYMKVSA-N 515.082 6.951 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 105163498 UVUFWAGZMMACJD-NHCUHLMSSA-N 547.656 5.399 5 1 KKBF CSCC[C@H](Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(=O)NCCC(c1ccccc1)c1ccccc1 105224794 VJYDUYVRNNPSDY-SANMLTNESA-N 546.718 6.590 5 1 KKBF NC1CC[N+](Cc2ccccc2)(C(=O)[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1 150564025 FVCBAAGJGGQNHN-HIDKIDMFSA-O 766.841 5.841 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150627896 WXXGXGKLPUOTGJ-LEWJPLCPSA-N 720.743 6.005 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 163921188 FCDQQLBYTVEAAX-UHFFFAOYSA-N 723.919 7.741 5 1 KKBF C[C@H]1O[C@H](C)[C@H]2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(=O)c9c(O)c1c2c(c3c47)c98)O[C@H]6[C@@H](C)O[C@@H]5C 238749761 HOCBBMACYKSNGA-AEWUPFMUSA-N 510.498 5.133 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4CC(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 238773705 BDMANZGOSGPGIB-WTEVBWHJSA-N 885.247 14.354 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@]2(C)O)C(C)(C)C[C@H](O)C1 257405905 DJOWTWWHMWQATC-UPKUPHAMSA-N 602.900 8.713 5 1 KKBF endogenous,in-man COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc6ccccc6c4)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473183193 PQFGWRPKZALKDT-VBUZNQJLSA-N 566.762 6.434 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1 586922945 MYNSPKBYQLDVLJ-GDLZYMKVSA-N 641.621 6.580 5 1 KKBF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)nc2n1 587115524 YSMGQTOXMCWKTO-UHFFFAOYSA-N 645.619 7.311 5 1 KKBF CCOC(=O)c1c(-c2ccccc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617224 CBEITBPJDXQMEU-UHFFFAOYSA-N 529.958 5.383 5 1 KKBF CC(=O)c1cc([C@]2(C(Cl)(Cl)Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]c1[N+](=O)[O-] 587685080 SCKOCNYNQAXDNK-GYKQLYQFSA-N 513.578 5.175 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587751991 PIGFCBXCLXWUCZ-FCYMUGNBSA-N 511.347 5.686 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)N1 587753954 XGMGBMZPKMGNJX-JXGPVXAISA-N 567.411 5.838 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C 936069888 ZCIHMQAPACOQHT-CVXMHGKESA-N 528.824 11.718 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2cnccc2[C@]2(CCOc3c([N+](=O)[O-])cc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 962565801 CSLXZRFDWNWGIC-NSJVFKKDSA-N 642.462 6.039 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@]2(N1)C(Br)=COc1cc(Cl)ccc12 963014735 JVHWBMLSJUTFKR-SUYBVONHSA-N 598.884 6.360 5 1 KKBF O=C(O)c1cc(C(=O)O)c([C@@]2(c3ccccc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1C(=O)O 963025637 RDEOCQOCLQNSEL-YAYIQTBWSA-N 653.647 5.221 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@](c2ccc([N+](=O)[O-])cc2)(C2CCNCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033412 DTOABTISGLRSNM-ILFWFZRHSA-N 639.655 6.377 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(CN3CCOCC3)cc2)(c2cccc(C(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227619 CZZPAMHFEWMEQB-JYBRNLSSSA-N 824.765 7.612 5 1 KKBF CN(O)c1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963228879 FGMWHWSNVMIGQV-XTEPFMGCSA-N 626.578 5.384 5 1 KKBF COc1cc2c(=Nc3ccc(Cl)cc3)c([N+](=O)[O-])c[nH]c2cc1OCCCN(C)Cc1ccccc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c1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 6716461 UXTFWAJYDNDQIT-UHFFFAOYSA-O 638.884 7.001 5 1 KKBF CC(C)S[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1SC(C)C 26252515 RHOPQBSQHLIFIT-UWXQCODUSA-N 669.058 8.072 5 1 KKBF Cc1ccc2cc3ccccc3nc2c1C(=O)NCCCN(C)CCCNC(=O)c1c(C)ccc2cc3ccccc3nc12 26404088 VEZVKDORRZQQGS-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c1)CC2 26482222 IXDFGPYSAINEGZ-UHFFFAOYSA-N 563.654 5.560 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1 27186043 XCTMGVFEZZNZLB-KNTRCKAVSA-N 616.586 6.827 5 1 KKBF CCCCCN(CCCCC)Cc1ccc2nc3ccc(CN(CCCCC)CCCCC)cc3nc2c1 32038185 DYEREWOQNYEXIB-UHFFFAOYSA-N 518.834 9.148 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1/C=C/c1ccccc1 42920658 CMPLGIHFRJOLEM-GKUCLKHTSA-N 547.618 7.203 5 1 KKBF COc1ccc2nc3ccc(NCCCCCCNc4ccc5nc6ccc(OC)cc6c(Cl)c5c4)cc3c(Cl)c2c1 58538226 GFHSBBJSSUQRHF-UHFFFAOYSA-N 599.562 9.498 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 95635861 OAIJSZIZWZSQBC-HBJBWGLZSA-N 536.888 12.938 5 1 KKBF in-vitro COc1ccc(CNc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1OC 105118954 XSADKAAYSOOWJP-UHFFFAOYSA-N 632.718 5.516 5 1 KKBF Cc1oc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 105190568 UKFUUGULZWTJPN-YYFYUNHHSA-N 509.610 7.165 5 1 KKBF CC(C)CC(=O)Nc1c(=O)c([C@H](C[N+](C)(C)C)c2c[nH]c3cc(Br)ccc23)c2cc[nH]c3cc[nH]c1c32 205429045 GHEDHSSHHYTUKL-OAQYLSRUSA-O 563.520 6.076 5 1 KKBF Cc1c(O)c2c(=O)c3c(O)c(C(C)C)c(O)c4c5c(O)c(C(C)C)c(O)c6c(=O)c7c(O)cc(O)c8c(c1O)c2c(c34)c(c78)c65 238754247 SAYOSAQIAZPLJQ-UHFFFAOYSA-N 606.583 6.431 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 255260349 QABFXOMOOYWZLZ-UZHCDAAVSA-N 536.888 12.318 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]1c1c2ccccc2c(Cl)c2ccccc12 299814230 RSHYOUWYBGZAQZ-SCXNRCNLSA-N 612.085 6.873 5 1 KKBF CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)OC[C@H](O)C[N+](C)(C)CC[N+](C)(C)C[C@@H](O)COC(=O)[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)=CC6=CC[C@@H]45)CCC[C@]3(C)[C@H]2CC1 299827331 GFFXZKSSQOMWIE-FBVMVZCSSA-N 835.268 9.218 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587057219 UPLUZGQXTJYAKS-LJQANCHMSA-N 507.761 5.996 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)c-2cc1F 587172711 LGQWTFQFVSPERP-UHFFFAOYSA-N 752.675 8.553 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576420 OMVNZCKBEPXGBY-NAKRPHOHSA-N 527.485 5.369 5 1 KKBF CCOC(=O)CCc1[nH]c2cc([N+](=O)[O-])ccc2c1[C@]1(O)[C@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@]3(Cl)[C@]1(Cl)[C@@]5(Cl)[C@]42Cl 587644956 GLJOEADZKXDIHZ-JWAUELISSA-N 752.904 6.822 5 1 KKBF COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1COc1cccc([N+](=O)[O-])c1 962673340 HCVYAZCURAGOJU-HKBQPEDESA-N 622.596 7.006 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1ccc(-n3cc([N+](=O)[O-])nn3)cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682319 WQMXSXPDGAVHHL-HHHXNRCGSA-N 567.524 5.174 5 1 KKBF CCOc1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 962951053 GEDRZQDHGBZEAS-MUUNZHRXSA-N 600.590 6.199 5 1 KKBF CCCCN(CCCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772655241 OHQMFQLPYMSQPZ-OIDHKYIRSA-N 781.088 8.962 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCCCCCCCC=C2CCCCCCCCCCCCCC2)CCOCC1 29134602 LXEPBWDRVXKYKC-UHFFFAOYSA-O 586.859 9.509 5 1 KKBF COC(=O)c1c(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c2n1CCc1cc(O)c(OC)cc1-2 35923258 IKMBOCNISYYWLA-UHFFFAOYSA-N 515.478 5.362 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCO)[C@H](CCC(=O)OC)[C@H]3C 58528161 VVHJUCWECWNANF-PXDATVDWSA-N 667.807 6.193 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C[C@@H]3CCc4ccccc4C3)CC2)cc1 95561939 QAZOBYCWYDQBSG-YSVKQWHRSA-O 724.322 7.008 5 1 KKBF Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl 95584159 MTSCMBHUKFZIDO-UHFFFAOYSA-N 508.003 5.495 5 1 KKBF O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc(s4)c(-c4ccc(C(F)(F)F)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 150553952 QBEWOIIVVFNSIT-UHFFFAOYSA-N 944.978 13.321 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627350 SBOQQEUGBJGRFJ-IJPNSSFKSA-O 793.100 11.850 5 1 KKBF CC(=O)C[C@H]1[C@@H](C(=O)O)[C@@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@H]6c8c(c-%14c(c4c85)[C@@H]2[C@H]%13%10)[C@@H]%15[C@@H]%18[C@@H]%206)[C@]73[C@@H]1C(=O)O 169718695 FVKVSMBGGHLIFX-DCWBEHBGSA-N 914.887 13.124 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 299843955 NZCRJKRKKOLAOJ-DEEYGQNJSA-N 785.891 6.158 5 1 KKBF COc1ccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CC[N@+](C)(CC2CC2)[C@@H]4C6)cc1 473183219 RACAYAPCAUMASR-DOXJEFGPSA-N 546.728 5.290 5 1 KKBF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586936879 NZZHAQSRWCMQMG-VWLOTQADSA-N 643.743 6.234 5 1 KKBF CCCOc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Br 587119592 YQDUFGHVYJPMCR-UHFFFAOYSA-N 524.297 5.953 5 1 KKBF Cc1cc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)nc2cc1[N+](=O)[O-] 587184817 FSYSCWZWENURHZ-UHFFFAOYSA-N 568.780 5.505 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccnc3NCc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587229580 IEHGBPWJAABBLR-UHFFFAOYSA-N 554.562 6.519 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 587320638 BEMRHFGWLBXWRX-VPUSJEBWSA-N 534.337 6.505 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587578306 VWTNVVNOSLVWBP-DLFZDVPBSA-N 533.540 5.759 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(-c3ccc(Br)cc3)c2c1 587618980 ADXDEAPPALSXDI-UHFFFAOYSA-N 570.343 6.334 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587846757 RLUOZIUZYAQTDD-RKNYENMMSA-N 533.419 6.288 5 1 KKBF Cc1c(C)c2c(c(C)c1Oc1ccc(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 587943681 NCVFBRMRKSPQDQ-DOYKKIOSSA-N 743.799 12.542 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(CCCC[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808843 UCFRFVAJMHDQRC-HEIROHQZSA-N 588.060 6.567 5 1 KKBF COc1cc2c(=Nc3cccc(Cl)c3)c([N+](=O)[O-])c[nH]c2cc1OCCCN(C)Cc1ccccc1 1857602850 OUXJQEJXEXYDCX-UHFFFAOYSA-N 506.990 5.871 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356459403 KJAWBWQJDQHEDL-UHFFFAOYSA-N 640.949 11.858 5 1 KKBF CN1C(=O)[C@@]2(SCc3ccc([N+](=O)[O-])cc3)C[C@]3(c4cn(C(=O)OC(C)(C)C)c5ccccc45)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@H]1SCc1ccc([N+](=O)[O-])cc1 206393829 HPWGMHPCGCWUST-OYHLHHSJSA-N 947.086 8.656 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4154364 RERNQMOKHLKVNS-SQHAQQRYSA-N 553.999 5.115 5 1 KKBF CNC(=O)c1c(C)nc(C)c(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1ccc([N+](=O)[O-])cc1 27207228 HCBLAAMIRQXAHR-UHFFFAOYSA-N 605.739 5.835 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 44431112 DTALMBPGORSXSB-UHFFFAOYSA-P 590.720 6.127 5 1 KKBF CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 49777825 XJAIPPYEUCBWIW-MSCNBSBCSA-N 710.231 5.886 5 1 KKBF CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC[C@]23C)C(=O)O1 49803236 QKVWXWPYTMMBFK-XJODXOFVSA-N 652.785 7.336 5 1 KKBF COc1cc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@@H]2c2cc3ccccc3nc2Cl)cc(OC)c1OC 103173258 XCTLUVILXNDQCJ-ODNXPGINSA-N 574.977 5.755 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4cccc(OC)c4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190963 WGDIDEZGANOCEG-UHFFFAOYSA-N 599.669 6.531 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc12 169337935 PDKPQPWATQUTDC-XMMPIXPASA-N 575.307 8.472 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)C(F)(F)CC(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253680392 ZFNJNHFPGQOATP-UYKXDTSASA-N 997.139 7.743 5 1 KKBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)CC1 586926501 PXFMPYJJGBSULL-UHFFFAOYSA-N 543.649 5.500 5 1 KKBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Br)c([N+](=O)[O-])c4[nH]2)cn3C2CC2)C1 587172943 ODXDGXBQGMGSDL-CYBMUJFWSA-N 555.408 5.007 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587197302 DMNWYLFTXUZPMQ-UHFFFAOYSA-N 535.516 6.432 5 1 KKBF Cc1cc2[nH]c([C@H](CCCCNC(=O)OC(C)(C)C)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587201335 XYONKOLVZFHKNH-LJAQVGFWSA-N 613.715 7.397 5 1 KKBF O=C(N[C@]1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587235593 BRADXJHONVDSKW-JGCGQSQUSA-N 530.584 6.590 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587568612 HTZVSJJDZUPXIQ-DFRFDUATSA-N 715.544 7.249 5 1 KKBF O=[N+]([O-])c1cccc([C@]2(CCNc3ccc(Oc4ccccc4)cc3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962952373 HCUQYPUXPYCORG-XIFFEERXSA-N 603.641 7.803 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cccnc1-c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963138006 JGIBHKDNNKACMN-HHHXNRCGSA-N 510.550 5.044 5 1 KKBF COc1ccc(C2=C[C@]3(c4ccc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214989 AMVBQHGVWTWXRT-GCBNJDDTSA-N 757.708 7.163 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(Oc3ccccc3)c2)(c2cnc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227751 FEDMSXFQYBXPRS-AJCKFQJDSA-N 800.780 9.101 5 1 KKBF Cc1nc(C2CC2)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242165 WQZROHGRKXLUPG-OGVWKLGRSA-N 656.673 6.375 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3ccccc3[N+](=O)[O-])c(OC)cc3c1[C@H](C2)N(C)CC3 1772622451 BAXSENTVMNHANB-PXLJZGITSA-N 757.840 8.281 5 1 KKBF CCN(c1cnc2sc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc2c1)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N4)O6)C(C)C 1857643968 CLMUIWAGCHKDHL-FVHBRAQASA-N 887.065 7.047 5 1 KKBF C[N+]1(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CCOCC1 14951214 YFYULXBYLCXBAP-UHFFFAOYSA-O 595.577 5.650 5 1 KKBF CO[C@H]1[C@@H](N(C)Cc2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27325923 CWFIQHQECWPWQG-PKZFWVFJSA-N 556.666 6.267 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 42876586 CQPOVJRYGBQRSY-RUZDIDTESA-N 545.636 6.064 5 1 KKBF O=C1c2cccc3cccc(c23)C(=O)N1CCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95543493 BNBFAURKDQRVMX-SFQGPEBKSA-N 808.814 9.319 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O 102192308 NJDYXCXZPKNDPR-ABMRICDRSA-N 570.902 11.104 5 1 KKBF in-vitro CCCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104963900 YJNRYYCCGJVPAN-VWLOTQADSA-N 625.748 5.236 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105199081 AYOMVXMHVXFULT-UHFFFAOYSA-N 578.481 7.812 5 1 KKBF COc1cccc2c(=O)c3c(OC)cc4c(c3oc12)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150621644 SRWOEDAVVYEURV-RMUZACSGSA-N 732.779 5.874 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NC2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCOCC3)CC2)cc1Oc1cc2cc[nH]c2cc1Cl 165230609 XZUDGJUYBJOZDW-UHFFFAOYSA-N 958.966 8.735 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(\C)C(=O)N2)O4 169356197 WXYXOLOYHINIBZ-HRIOQQTHSA-O 797.963 6.121 5 1 KKBF CCC1=NC(COC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716152 SPIJYUMJUFXBOQ-SAIUNTKASA-N 637.781 5.133 5 1 KKBF COc1cccc(-c2cc(-c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1 587362314 GYATVCNHVVAIAB-UHFFFAOYSA-N 502.526 7.811 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576574 OZDCGAJVWITOBI-IGKIAQTJSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(F)(F)F)c2c1 587620685 YEVJOQBPURDWDK-UHFFFAOYSA-N 509.437 5.710 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc4cc([N+](=O)[O-])ccc4o3)c(=O)c3ccccc23)c(O)c1 587663500 HYQGLINUTIJXBF-UHFFFAOYSA-N 554.603 6.519 5 1 KKBF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCSc2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 962711922 SYYBHVKEYXVJPX-UPVQGACJSA-N 599.400 6.540 5 1 KKBF Cc1cccc(CC[C@]2(c3cccc(C)c3C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963020767 NCWLYJOSRRUTAH-OMBCEYFDSA-N 591.755 7.636 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2nc3c(s2)C[C@@H](c2ccccc2)CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215012 APICEBKJIMFLDX-NRKQBPJNSA-N 718.744 7.287 5 1 KKBF COc1ccc2c(c1Br)[C@]1(CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229372 VXGCDDDRZYZPTH-OSPAZUARSA-N 730.524 6.820 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)CO)C(C)(C)O)C1(C)C 2356585670 YMLLDNCZCPDJIV-MVRBIKRMSA-N 705.124 13.880 5 1 KKBF CC(C)=CC[C@@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356635264 UOGZNTWAFCMEMT-ZYIRWWKFSA-N 707.140 14.104 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356722288 BVQZFYCQXRWKGU-QOZRZDGHSA-N 570.902 10.627 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356802854 WMEUEGMDEVBFHJ-WTABMTRGSA-N 761.615 11.449 5 1 KKBF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4080378 AWZVTZFAULCBKH-RDGATRHJSA-N 544.391 5.370 5 1 KKBF CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@H](CC[C@@]4(C)[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 8036010 GVEAYVLWDAFXET-PGBQJWJASA-N 572.875 6.111 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)[P@](=O)(O)CC1(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)CCCC1)c1ccc([N+](=O)[O-])cc1 29396579 JEFBYIWPDIJORK-URLMMPGGSA-N 646.637 5.018 5 1 KKBF CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 36124283 OVYGDFDMZNYEGZ-UHFFFAOYSA-N 592.744 5.503 5 1 KKBF O=C(CCN(CCC1c2ccccc2-c2ccccc21)CC1CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 40892304 NLLHBKLUNJNCJV-UHFFFAOYSA-N 524.665 5.548 5 1 KKBF C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+]6(CCCCC6)CC5)c4)ccc3F)c2)CCN1 42808045 XFAMGCKVSKERDN-NDEPHWFRSA-O 584.804 5.033 5 1 KKBF C[N+](C)(CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49783817 CWCLKFGIPSIBGF-UHFFFAOYSA-N 606.767 5.208 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N(C)CC(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163518 UJBHZNSIZRHWJN-UHFFFAOYSA-N 505.600 5.952 5 1 KKBF O=C(O)[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br 95610979 BBPLNAPIDXLLDO-RUZDIDTESA-N 794.315 9.681 5 1 KKBF C[C@@H]1CCCC[C@@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105197970 YZCDLGUZUBKPDI-QRQCRPRQSA-N 540.476 8.140 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359500 UNNYHGFSXOIDCD-VAKGNQRUSA-O 786.899 5.577 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c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c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2c2cn(-c3ccc(Cl)cc3)c[n+]12 299844758 YGUINDRBVDZGRU-UHFFFAOYSA-N 557.026 5.838 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(Cl)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913434 ZHAVEXSKMGHIIK-KCBFGESDSA-N 648.197 5.030 5 1 KKBF O=C(N[C@@H](Cc1nc2cc([N+](=O)[O-])cnc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167322 QFBBKNGOXIGKGN-VWLOTQADSA-N 523.524 5.828 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328502 AUCPHVYKXDIXDL-YTMVLYRLSA-N 517.484 6.432 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587732865 KLLNQYMWVGNLSY-JBEBIEQOSA-N 503.343 6.012 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587736630 SRXGIPSNUMSWHG-LFPIHBKWSA-N 503.343 6.012 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3ccc4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc1c3c84)c5c76)N(C(=O)c1ccccc1N)CC2 963142907 QIIXFISRLVLLKE-XHIZWQFQSA-N 738.843 10.412 5 1 KKBF COC(=O)[C@@H]1C[C@@]2(CN1C(=O)OCc1ccccc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963211052 ADWXUOSSNLVKES-XOYPNWLESA-N 752.689 5.248 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(O)c(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212342 DFTMKOFSMUIMCQ-IGKIAQTJSA-N 676.432 6.027 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@]2(C(=O)c3cccc4cc5ccccc5c2c34)N1C(=O)OCC1c2ccccc2-c2ccccc21 963377001 CCRMTGXPJPTCRX-HXOSKORISA-N 631.684 7.487 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCCCCCCN=c2c3c([nH]c4ccccc24)CCCC3)c2ccccc21 1857656606 GKANVRNYWJDGIW-UHFFFAOYSA-N 555.770 8.545 5 1 KKBF CSc1ccc(/C=C/c2ccc3nc4c([nH]c5ccccc54)c(NCCN4CCN(C)CC4)c3c2)cc1 1857761455 HHZNWUSBOFBSQZ-BQYQJAHWSA-N 507.707 6.421 5 1 KKBF CCC=CCC=CCC=CCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 2356366111 AIKZGXVWTMBRDR-IQLJKWBYSA-N 759.172 14.593 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356706814 UHUTZRAVSUSRQE-HAQJRWSXSA-N 726.995 8.094 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCC(C)C 2356718553 YVAXHWBPVRRIEV-XLZXOGNUSA-N 831.144 11.400 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356727108 GYOAOIUWKMSJGW-ADNHOPRCSA-N 713.012 9.347 5 1 KKBF CC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccc(C(C)(C)C)cc3C1=O)C2=O 25990770 VVQYOXPNQNWTMG-UHFFFAOYSA-N 660.944 6.667 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 27200918 OELJDZHXQRKFMR-GDLZYMKVSA-O 581.740 8.104 5 1 KKBF O=[N+]([O-])c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(O)c([N+](=O)[O-])c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)ccc1O 27519646 VVKOFDMIVDHWDC-UHFFFAOYSA-N 584.548 7.217 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc(OC)c4c(c3CCN2C)OCO4)cc1 49889174 UNLANLZLFACELM-LQJZCPKCSA-N 697.849 6.939 5 1 KKBF COc1c(O)ccc2c(=O)c3c(O)c([C@H]4c5c(cc(O)c6c(=O)c7ccc(O)c(OC)c7n(C)c56)O[C@H]4C(C)(C)O)c4c(c3n(C)c12)C=CC(C)(C)O4 85907240 YDFOOKXFYDNPMQ-GWEXNCIJSA-N 722.747 5.384 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)[C@@H](N1CCC(n3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)c4cc(Cl)ccc43)CC1)CC2 96933824 CYLYVHBVGMOBGS-VWLOTQADSA-N 563.054 5.755 5 1 KKBF COc1c(Br)c2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150618782 WALNPAGQFYQNNU-IMOUIAOFSA-N 781.649 6.628 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 254101116 FWQAOOIYXMZHQQ-ITHVUGCQSA-N 857.024 7.513 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4cc6c(cc4Cl)OCO6)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473179722 JJOPKJOJGNOCTM-QMOCPOQXSA-N 595.156 5.663 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c2)CC1 586986599 DGJUGZOKFDCRIX-UHFFFAOYSA-N 552.587 5.784 5 1 KKBF FC(F)(F)c1cccc(-n2c(SCc3nc4c5ccccc5c5ccccc5c4[nH]3)nnc2-c2ccccc2Br)c1 587112814 NTZCDKUSUJUONE-UHFFFAOYSA-N 630.493 9.191 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587117100 DMFSEDCZRWYPND-OAHLLOKOSA-N 685.684 8.173 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(COc4ccc([N+](=O)[O-])cc4C=O)[nH]c3cc21 587270466 YWKHBOYZKQLVKH-UHFFFAOYSA-N 635.541 5.281 5 1 KKBF COc1cccc(-c2cc(-c3cccc(NC(=O)c4ccc(C)c([N+](=O)[O-])c4)c3)nc3c2oc2ccccc23)c1 587363083 OBCFHRJDULRCBB-UHFFFAOYSA-N 529.552 7.793 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C(C)C)cc3)c2c1 587617841 KRTKBMZQBXPHDJ-UHFFFAOYSA-N 561.538 6.259 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C(=O)C(F)(F)F)c2c1 587618121 NNSQSVCNRZKQND-UHFFFAOYSA-N 598.353 6.060 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587747782 PZZVNNXOQWMKAJ-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c12 587781622 AYLYOBPKVAJZOC-UHFFFAOYSA-N 514.379 7.070 5 1 KKBF Cc1c([C@@]2(c3ccc(Cl)c(Cl)c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)oc2ccc([N+](=O)[O-])cc12 963154218 XHYDTWVATSWKKA-HRFSGMKKSA-N 604.468 6.951 5 1 KKBF CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1 1772580453 IRWODQZCBZBXAS-MUEKUWCCSA-N 601.651 5.681 5 1 KKBF COc1cccc(OC)c1C(=O)c1c(O)cc(C)c(OC)c1C(=O)Cc1c(OC)c(C)cc2oc3cccc(OC)c3c(=O)c12 1772653289 REPPGBVYRDUVQD-UHFFFAOYSA-N 612.631 5.968 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 1857564022 FRDNIZAOXBVESC-QNGWXLTQSA-N 874.166 7.325 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]2(CC[C@@H]5C[C@]6(CCCC67CCCC7)[C@@H]6C=Cc7cc(O)ccc7[C@@]652)[C@H]1O)[C@@]34O 2356352989 FOVUCRRCGJRAJI-YWCCRWTGSA-N 935.127 7.039 5 1 KKBF CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=C[C@@H](O)CC2(C)C)C(C)(C)C1 2356436551 QDCQOKGGYSYLJF-BIDVAVJBSA-N 829.307 16.544 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@@]56CCC[C@@]4(C[C@H](O)[C@@H]5C[C@H](O)[C@]4(CC[C@H](CCc5ccc7cc8ccccc8cc7c5)C4)C6)[C@@H]3CC[C@H]1[C@]2(C)O 2356856927 SESZXKHDGOSWKG-GMVKBEDHSA-N 716.063 9.548 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 771484 RERNQMOKHLKVNS-IGKIAQTJSA-N 553.999 5.115 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 2482729 WVHMAEBACWRVDF-UHFFFAOYSA-N 561.444 5.902 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc2c(c1)cc1c(=O)n3c(cc4cc(NC(=O)OC(C)(C)C)ccc43)c(=O)n12 25972099 KFRSEOVKUHAOPQ-UHFFFAOYSA-N 516.554 5.351 5 1 KKBF CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1 26649014 JEZMYAZTGNMODX-JGCGQSQUSA-N 621.782 5.684 5 1 KKBF CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28637981 DUAAIGCHPGNKKS-RSDDLHSRSA-N 669.738 6.665 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82149904 KBWPAOBRVNLBRH-GDYWIIFWSA-N 513.642 6.197 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85673635 JRHJXXLCNATYLS-CZBGIWLNSA-N 584.885 9.615 5 1 KKBF in-man O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4cccs4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 96902669 VYCICFNXKRXLGZ-UHFFFAOYSA-N 802.955 11.779 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 105121880 RUFCXFSZAQLXIU-UHFFFAOYSA-N 632.718 5.168 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190286 YXNKGJDDALJHLT-UHFFFAOYSA-N 602.425 8.780 5 1 KKBF O=C1C[C@@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c21 150612313 PQQWNGBULDOTTM-IBGZPJMESA-N 809.324 9.661 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]cc(Cl)c45)c3)CC2)=C(c2ccc(Cl)cc2)C1 165210915 QEOHNFOWPAGSLV-UHFFFAOYSA-N 901.914 9.918 5 1 KKBF CC1(C)C[C@H]2C[C@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@@]6(C)C[C@H]5CC(C)(C)C6)cc4nc3c2)C1 169325831 LOEIWKVNAZFMBP-JMJGJXPFSA-N 623.886 7.846 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCCCCc3cn(CCNc4c5c(nc6ccccc46)CCCC5)nn3)c-2c1 169727434 NAARZDJZGYBXKL-UHFFFAOYSA-N 660.870 8.408 5 1 KKBF in-vivo O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccccc3)CCCC2)c2cc(Cl)ccc21 209477289 JJEKUKMUVMYLJN-WDYNHAJCSA-N 500.062 5.947 5 1 KKBF O=S(=O)(c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl)N1CCc2ccccc21 586956391 JHLZYRHZJLAZEE-UHFFFAOYSA-N 510.018 6.941 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340250 VMNKTSMTHKBVSP-DFHRPNOPSA-N 522.529 6.536 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(Cl)cc3)c(=O)c3ccccc23)c(O)c1 587667671 PADFKENUOFQJCN-UHFFFAOYSA-N 620.087 5.967 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748438 UREIRRPQRQIJSJ-YHAMSUFESA-N 554.416 6.148 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587750534 IOLDJMPIYNLKFO-GTJPDFRWSA-N 505.344 5.045 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)(C)CCC1 587818178 GMUAWVPMGDOBOX-RSQSWNJRSA-N 630.730 11.700 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@@H](O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 653848287 HMHIFXMWSBFXSY-HSZRJFAPSA-N 533.613 6.375 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(/C(=C/NOCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccs1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672500 JQUWPVHURRSTQI-SVIXFYATSA-N 697.692 6.245 5 1 KKBF COC(=O)c1cc([C@]2(Cc3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c[nH]1 963240778 RXFPPDUYRNBYCG-VHRGECNRSA-N 753.120 6.723 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356662155 DQUASIRQTBWOEF-LJEWAXOPSA-N 568.886 10.714 5 1 KKBF COC(O)=C1C(C)=NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2356854029 IEQUDZMRAGKBCG-ZEQKJWHPSA-N 505.571 5.051 5 1 KKBF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135809 ZJUOABCKIXQDGY-IAGOWNOFSA-N 513.520 5.801 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)[O-])cc3)c1)N(C)CC2 85935245 GAUIDWVYNGPMGH-HTSRCNBVSA-N 654.804 7.078 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 95661133 NBZANZVJRKXVBH-AJGOZXJMSA-N 552.887 11.433 5 1 KKBF in-vitro COc1cccc(CCNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1OC 105190959 GSDQFNQDITXMGZ-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF Cc1oc(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1C(=O)O 150571870 OPEPDFMUMXXVGW-PSXMRANNSA-N 895.504 9.834 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296782 GBAHUAHFFQQBHD-REUMWGSESA-N 899.007 5.405 5 1 KKBF C[N@@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 254103473 SCZOPTBMQBAZQB-GFEGKYNESA-N 642.928 8.781 5 1 KKBF Cc1c2ccn(CCN3CCC(C4CCN(CCn5ccc6c(C)c7nc8ccc(O)cc8c7c(C)c6c5)CC4)CC3)cc2c(C)c2c1nc1ccc(O)cc12 377807468 FXSAIXGQFDNDRV-UHFFFAOYSA-N 744.984 9.768 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c4cccnc4c4ncccc4c3[nH]2)C[C@@H](C)O1 586968827 RDZYGMNCVBRLDX-CALCHBBNSA-N 507.623 5.508 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c3cc(Br)ccc3n2)c1 587003764 WZNJMIABSZQFNJ-ALCCZGGFSA-N 535.785 7.281 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ncoc3CCC(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587091261 CQPDXTTVWRUHIX-UHFFFAOYSA-N 535.434 5.995 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 587576738 PMEUJAZXTOMPNV-GRKNLSHJSA-N 537.572 5.326 5 1 KKBF CCOc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587618853 XHKVDMLIHVBHEM-UHFFFAOYSA-N 563.510 5.534 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 962965569 LIBQVRRGZLNRNE-ZIUSFJKDSA-N 810.298 8.712 5 1 KKBF Cc1c(OC[C@@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12 963060213 DCHMQJANBGOHTF-TVUFSCHNSA-N 612.679 6.028 5 1 KKBF Cc1ccc([C@]2(Cc3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963236866 NCMRRICYUYMDJD-XPNCQOHCSA-N 685.689 7.264 5 1 KKBF Cc1cccc(CC[C@]2(c3cc(F)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963239232 OPZMBYNOLUQPLB-HXOSKORISA-N 766.178 8.755 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 963670367 ZLBMIUCZBTVIRJ-GVCILCJGSA-N 903.049 7.905 5 1 KKBF CCCNC[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CNCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772572368 WGPYVPWVJYQTFO-JWQCQUIFSA-N 640.818 5.156 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)cc3c1[C@H](C2)N(C)CC3 1772608835 KLESNFABNZWEPY-PXLJZGITSA-N 757.840 8.281 5 1 KKBF CCOC(=O)CCCCCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 1857567221 ZWUNDOPQNBOEDJ-UHFFFAOYSA-N 592.729 8.026 5 1 KKBF O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)O)c1 1857604475 LCBYEMBRULUYAU-AREMUKBSSA-N 744.845 5.061 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4078602 IKAANNHEWJPUGZ-IAPPQJPRSA-N 567.042 5.172 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 29333268 DPFGASYZVYNHMO-JDGMQSBCSA-N 649.727 7.555 5 1 KKBF CCN(CC)CCC/N=c1\c2cc(OC)ccc2[nH]c2c([N+](=O)[O-])ccc(NCCCN(CC)CC)c12 31852787 JRFJTWWJMLKUNV-UHFFFAOYSA-N 510.683 5.014 5 1 KKBF COc1ccc2c(c1)[C@H](c1ccccc1Cl)c1cc(Cl)ccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)C2 40877615 DKTHWLKLEZULMH-MHZLTWQESA-N 519.384 7.251 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134837 VWMRMSJIVNOJRC-NTKDMRAZSA-N 533.629 5.422 5 1 KKBF C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Br)cc1 84687421 MSJPZKHAAQGOCA-UHFFFAOYSA-N 522.454 7.737 5 1 KKBF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1 95540575 BNQHZDZAQDLXCJ-PSXMRANNSA-N 795.745 8.922 5 1 KKBF O=C(/C=C/c1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103173781 OGAPBCFKWDBKEY-FESLSTPNSA-N 519.344 6.382 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC 163911524 MEUVFUDWMGZICR-UHFFFAOYSA-N 701.869 6.227 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3F)cc2[N+](=O)[O-])CC1 165200750 WTKDSAMKGRYZBZ-UHFFFAOYSA-N 863.428 8.729 5 1 KKBF COc1cc([C@H]2Oc3cc(OC)c4c(c3[C@H]2Cc2c(O)cc(OC)c3c2ccc2cc(O)ccc23)CCc2cc(O)ccc2-4)ccc1O 238784834 SVODONXEAJCSFA-HFOCTHEHSA-N 642.704 8.067 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1CCC1=C/C(=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)OC1=O 255221892 JVBLPSSXRSHBAY-YEONSPEXSA-N 614.867 8.703 5 1 KKBF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1C 587165651 IDAWFVIGFHUOLU-UHFFFAOYSA-N 515.339 5.569 5 1 KKBF CCCCCOc1cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2cc1Br 587263979 ITVFGFIOXABGMZ-ODXCJYRJSA-N 522.356 5.245 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-c3cc(O)c4c5c(O)cc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@@H]1c1ccc(F)cc1 587358117 VUIJNDQKMGSWFF-GLYYOXEBSA-N 716.720 10.381 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@](C)(O)C1 587837315 FSGRUTREEDQBQQ-DEOGLSCQSA-N 873.001 11.454 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3cccc([N+](=O)[O-])c3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 962571604 NNZLFFWTHXIDDD-RIEGYYRVSA-N 669.690 6.719 5 1 KKBF C[C@@]1(c2cc(N3CCC(C(=O)O)CC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963015608 URICZEHAPRTBHT-WXGMZPBLSA-N 617.058 5.446 5 1 KKBF Cc1nc2ccc(Cl)cn2c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215828 NFPHWRHNNFVESR-ABYGYWHVSA-N 670.034 6.168 5 1 KKBF Cc1nc(C(=O)O)c([C@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963221156 WMIGGCPVILRPCQ-WMELESEDSA-N 740.678 6.363 5 1 KKBF Cc1ccc2nc3c([C@@H]4c5[nH]c6ccccc6c5C[C@@H](C(=O)O)N4C(=O)c4ccccc4)cn(C)c(=O)c3cc2c1 963449761 SDQJCKWWJFDXRW-BHBYDHKZSA-N 542.595 5.118 5 1 KKBF COc1cccc(/C=C/C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)c1 1772607087 JVHXRIVLIHFPMN-LICLKQGHSA-N 632.720 5.578 5 1 KKBF Cc1[nH]c2ccccc2c1[C@H](c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1)c1c[nH]c2ccc([N+](=O)[O-])cc12 1857636099 GSQWHXXQPSWLJX-XIFFEERXSA-N 565.608 8.882 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356388287 YZHIJCLHPFRXMT-KBRGEABDSA-N 723.139 13.239 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O 2356583147 LIHYAHCZKCBCHN-HWTNGLAQSA-N 731.027 8.702 5 1 KKBF CNC[C@@H]1C[C@H]2[C@H](O[C@H]3[C@@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@@]4(O)[C@@H](O)C5(CCCC5)C[C@@H]2[C@@]34O)[C@]2(CC[C@@H]3CCC[C@@]32c2ccc(O)cc2)[C@H]1O 2356709575 KVKBZDSUTAAYRN-FEUVEZAUSA-N 859.029 5.839 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4208826 GKCVDGZKHKQGNA-VWNXMTODSA-N 579.915 5.572 5 1 KKBF CCN(CC)CCC[C@H](C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 14088736 HPBJJUSZXGMGSW-WPVSBMFWSA-N 572.584 8.592 5 1 KKBF COc1cc2c(cc1OCc1csc(C)n1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 29126046 BWNZQDARZCNTGP-UHFFFAOYSA-N 518.551 5.932 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1 82134305 YTCGKIABBQRTLE-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF C[C@@H]1C[C@@H](C)CN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1 105198622 LHFUQVHEVVDBNN-HZPDHXFCSA-N 540.476 7.631 5 1 KKBF O=C(O)c1c(O)cccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 150584926 AFZFTMSXXJLBTK-UHFFFAOYSA-N 851.894 6.093 5 1 KKBF C=Cc1c(C)c2cc3nc(c4cc(O)c5c(C)c(cc6[nH]c(cc1[nH]2)c(C)c6CC)nc4-5)[C@@H](CCC(=O)N(C)CCN(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C 169727595 OQEYSSZKMZQJHR-QGRQJHSQSA-N 961.949 11.689 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255208605 DYUUPIKEWLHQGQ-NYSHIFTMSA-N 584.885 9.615 5 1 KKBF O=[N+]([O-])c1ccc(C2=C[C@@H](c3ccc(OCc4csc(-c5ccccc5)n4)cc3)NC(=S)N2)cc1 299850646 CNIYRBXVDYCJOL-DEOSSOPVSA-N 500.605 5.857 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5ccc(Br)c([N+](=O)[O-])c5[nH]4)c3)cc2)c1 586881122 UZURIHCTPOGVEX-UHFFFAOYSA-N 602.353 6.329 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587058524 ZRBNFOPFQYGQFF-VWLOTQADSA-N 530.415 6.531 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)cc(Br)c4[nH]3)c-2cc1F 587173348 YNGQXWXCIURICM-UHFFFAOYSA-N 794.056 9.412 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587256537 IBXQOEVMAXCXFP-BYBOYEDMSA-N 901.846 6.223 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329895 FSXBOYIAOVOHRU-YTMVLYRLSA-N 517.484 6.432 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4c(O)cc(C)c5c6c(C)cc(O)c7c(=O)c8c(O)cc(O)c9c%10c(O)cc(O)c1c%10c(c45)c(c76)c89)[C@@H](C2)C3=O 587448250 BNOQHTWEHJAAIC-RQPTYKHJSA-N 664.622 6.705 5 1 KKBF O=C1C[C@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587507552 MWSAKLPTMUATMP-XMMPIXPASA-N 513.537 7.491 5 1 KKBF O=C1c2ccccc2C(=O)N1c1c(-c2ccccc2[N+](=O)[O-])[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587628740 ZAMKVOFTKKFTFK-UHFFFAOYSA-N 519.357 6.581 5 1 KKBF COc1ccc2c(c1)C[C@@H](c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)CC2 587946661 MBZLYITVBSEZKS-KRWDZBQOSA-N 532.552 6.126 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3ccccc3CC[C@H]1c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674681 HTJZIWGDRDACOF-QPQHGXMVSA-N 602.609 7.303 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(OCC(=O)c2ccc([N+](=O)[O-])cc2)c(OC)c1 962985174 BHEGFCIUBOQYSD-PGUFJCEWSA-N 659.091 6.283 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@H](c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963184578 GZYIVUQEIBXKSB-GIWKVKTRSA-N 639.664 7.541 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2Cl)(c2ccccc2CN2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215524 BNABILKQNXUOKB-JYBRNLSSSA-N 791.213 7.247 5 1 KKBF CCCCCc1ccc([C@@]2(c3cc(C)ccn3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963215864 NNWLLXYVTUWYCR-OFGIETDASA-N 742.785 8.197 5 1 KKBF O=C(c1c[nH]c([C@@]2(C(Cl)(Cl)Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1)c1c(Cl)cccc1Cl 963218342 RPIPJKHYYHTQQV-WMELESEDSA-N 860.874 8.949 5 1 KKBF O=C(O)CC[C@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220763 IODXDZIGXSFFNV-PLGUFQJHSA-N 782.740 5.616 5 1 KKBF Cc1cccn2c(Br)c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc12 963231817 ZJHYDYPQWTVHNZ-IGKIAQTJSA-N 714.485 6.277 5 1 KKBF CCCC[C@@H](C(C)=O)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233982 LBJMOBJMHLVRBZ-SUPILHGUSA-N 631.638 6.080 5 1 KKBF O=C(O)c1ccc(Br)c(NCc2ccc(Sc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)c1 1911573326 QBSWLUZOIGBZMO-UHFFFAOYSA-N 528.211 7.126 5 1 KKBF CN1CCN(CCC/N=c2\cc3n(-c4ccccc4)c4ccccc4nc-3cc2Nc2ccccc2)CC1 27650868 VBQPNSQLLRXQEE-PJJLUWSFSA-N 502.666 5.412 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562990 YDFZMLWRHJTSBW-LTFZHXBASA-O 883.225 13.685 5 1 KKBF endogenous,in-man CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95573821 DZWPNYUKCTXYSU-DMFHDPHMSA-N 570.663 7.309 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100201993 SZCBXWMUOPQSOX-DVMROJSJSA-N 600.884 8.970 5 1 KKBF endogenous,in-man Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccccc3[N+](=O)[O-])nc3ccc(Cl)cc32)c1 103261708 CEGNKESJOBODAS-UHFFFAOYSA-N 531.015 5.183 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)NCCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O)[C@@H]3C 473111482 BFYYLPSCKIPJQB-GEDQWKNESA-N 835.984 5.425 5 1 KKBF Cc1c(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980252 ULCMCZOIAJQECW-UHFFFAOYSA-N 521.780 5.663 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059234 VKMAEVRRVATHJN-ZCYQVOJMSA-N 521.404 7.050 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587112035 HQWRWEDQAONHQY-UHFFFAOYSA-N 598.497 5.566 5 1 KKBF CCOc1cc(/C=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1OC(F)F 587130689 NXBSGQODGKPQEG-WMZJFQQLSA-N 584.531 7.015 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H](CCC(=O)OC)[C@@H]3C 587343493 CJULZBCWWXEUOM-NBYMVDCTSA-N 776.909 10.411 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)c2c1 587618029 MNPJBURYOIKYCL-UHFFFAOYSA-N 596.448 7.090 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3OC)c2c1 587618200 OTGDDIPMUUXRDN-UHFFFAOYSA-N 549.483 5.144 5 1 KKBF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 961946921 CHWZSHCDOASITF-VHYZKNOSSA-N 654.723 5.245 5 1 KKBF Cc1ccc([C@]2(c3ccccc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 962479492 YVZYUCMLYMGCLC-PZSMLTKBSA-N 611.654 6.851 5 1 KKBF CC1(C)[C@H]2CC[C@]3(c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]1C2 963220027 UZQWXHKNODMOBM-HMDYDPLJSA-N 613.623 6.120 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cc(F)c(F)c(F)c2)(C2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239326 PZAXSNTXIPCJDC-PLGUFQJHSA-N 731.680 7.905 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356433172 ZJEXZWYLJSEOID-XVUKGANUSA-N 897.200 6.976 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356562796 DTLIRULAENPIHE-JCGOJSMZSA-N 623.022 13.407 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc(C(C)C)cc3-2)O1 2356807976 YIIWRWNXZQXCNS-LPOLFEKVSA-N 807.640 11.168 5 1 KKBF CCOC(=O)C1=CC[C@@H](c2ccc([N+](=O)[O-])cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 34131621 APPJQGUIWLZPCE-UIOOFZCWSA-N 506.580 5.270 5 3 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(Cl)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 71315821 FUQWZVJCQBFQAV-UHFFFAOYSA-N 598.099 6.214 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85556891 KBHCBANQRIOXLD-FRPVHTQQSA-O 757.067 11.352 5 1 KKBF endogenous,in-man CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c([C@@H](C)OCc1cccc(I)c1)c6C)C(C)=C5CCC(=O)O)CC(=O)c4c3C 95574285 YJLIRCWSGRVRKL-GVCORALISA-N 768.696 9.646 5 1 KKBF Cc1c2ccc(N)cc2nc2cc(-n3c(/C=C/c4ccccc4)nc4sc5c(c4c3=O)CCCC5)ccc12 96922949 BUSXCRWXBNNTAZ-LFIBNONCSA-N 514.654 7.088 5 1 KKBF CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1sc(N(CC)c2ccccc2)nc1-c1ccccc1 96937376 LXZCDSQROUQZKE-UHFFFAOYSA-N 584.614 6.814 5 1 KKBF Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)c(Cl)c4)c-3c/c2=N/CCCCCCC23CCCCN2CCCC3)cc1Cl 299840644 VWJRISQWBVBHPG-WGJVATFNSA-N 688.694 10.719 5 1 KKBF Oc1ccc2nc3ccc4ccn(CCN5CCC(C6CCN(CCn7ccc8ccc9nc%10ccc(O)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377806020 HJPFQYJLYWTLFB-UHFFFAOYSA-N 688.876 8.534 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1 586922159 KCVYZNJJUMHGAH-SSEXGKCCSA-N 640.633 7.185 5 1 KKBF O=C(O)c1cc2nc(-c3cccn4c(Br)cnc34)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587006551 GHNXRRPNRCMMBK-UHFFFAOYSA-N 567.355 5.922 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587222289 JPKCBUREPAQYDX-HHHXNRCGSA-N 524.964 6.753 5 1 KKBF O=C(NC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237133 FKAGYMTZWZNJKA-UHFFFAOYSA-N 619.472 6.285 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c(C)c1[N+](=O)[O-] 587268000 VJMCTQUMHNWGSR-UHFFFAOYSA-N 510.270 5.661 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(C)C)c(-c3cccc(Cl)c3)c2c1 587617608 GLSSKJNETGZROW-UHFFFAOYSA-N 514.003 6.404 5 1 KKBF Cc1ccc(NS(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c([N+](=O)[O-])c2)c(C)c1 587658809 UWWKAECMEUYFEE-UHFFFAOYSA-N 562.554 5.657 5 1 KKBF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1Br 653912187 MTXSDJUYOXKGDN-FQHDQATPSA-N 660.470 5.629 5 1 KKBF CCOc1cc([C@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 962477691 UKFPJXPINBIBQM-UXMGRTHOSA-N 729.742 7.184 5 1 KKBF Cc1onc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)Nc1nccs1 963212036 CODBIVZTCDLKBZ-YUYWZBKDSA-N 726.680 5.738 5 1 KKBF COc1ccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963216068 OIYUSWZXNUEPTG-WRXIUYKHSA-N 773.707 6.698 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)N[C@@H](C)Cc2c(OC)ccc(OC)c21)[C@@H](CCC(=O)OC)[C@@H]3C 963630145 BXQZNUPNDRRUQW-VXXHZZIOSA-N 725.934 9.107 5 1 KKBF COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3C[C@H](Oc4ccc(-c5ccc(C)cc5)cc4)CN3C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 1772635900 HIKGIIHDRRPEBT-FOQZPGKDSA-N 869.393 7.889 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C[C@@H]2C(C)(C)CCC[C@@]2(C)O1 2356727059 FSLLIPKSVXRYJI-PILPWRDFSA-N 552.887 12.022 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(O)cc54)c2C)O[C@@H]31 2356865637 WCRMVPMXNNIFLL-MSEJLTFDSA-N 594.660 7.215 5 1 KKBF O=C1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28638180 ISNAJZFXTFWYTO-UZIBYKPGSA-N 668.706 7.082 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 29127951 IWKYEJKHXKRZIJ-SDHKEVEOSA-N 606.723 7.209 5 1 KKBF biogenic C[C@@H]1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC[C@H]4C)cc3nc2c1 58649859 AFTOIBDEHJTNKF-DHIUTWEWSA-N 515.702 5.794 5 1 KKBF in-vitro C1=C[C@H]2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)[C@@H]2C=C1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4 100049412 BPNCVQXICFDXNX-QZTJIDSGSA-N 516.568 6.432 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2c[nH]c3ccccc23)cc1OCc1ccccc1 164084935 WCOIAFZIJDQGEI-UHFFFAOYSA-N 632.629 6.687 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165227022 XQYOVBKOKZGIBT-UHFFFAOYSA-N 887.931 9.637 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723594 GYUBEFGJQWGNQY-XRKRLSELSA-N 526.589 5.982 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N@+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1 473113178 HTSMDVRAOTZYSQ-MVRBIKRMSA-N 726.919 7.263 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1 587046830 MYIQAJJNLUBRMC-JOCHJYFZSA-N 557.434 7.165 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587117684 IGIBLYNSUSQLGV-VIFPVBQESA-N 521.481 5.708 5 1 KKBF O=C(N[C@@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236633 NAYHUWINTWOHBL-DXQCBLCSSA-N 739.784 8.964 5 1 KKBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587264956 QPVURFCWKTVUNF-DMZKTXOQSA-N 542.346 5.255 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)c(=O)c3ccccc23)cc1OCC 587670216 QFOAYBNUTCLJAK-UHFFFAOYSA-N 614.636 5.258 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587754609 ZHCXTIIVYTZWAB-OQRWROFFSA-N 576.463 5.826 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12c1ccccc1OC(=O)[C@@H]2[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 962990615 RQDHQVYKFWFALI-XBRXZERJSA-N 697.140 6.465 5 1 KKBF CC(C)CC(=O)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214939 ALQKGQPKVZXIGX-DLLPINGYSA-N 603.584 5.299 5 1 KKBF Cc1cccn2c(=O)c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(N3C[C@H](C)O[C@H](C)C3)nc12 963220977 JCSICKSBAPNJES-PYLOWPIXSA-N 776.759 5.488 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)[C@H](O)CC1(C)C 2356540764 JRDOTPFGWVUYGC-DRAFOHSLSA-N 604.916 8.361 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC 2481105 SBDXXJMPECJPIX-UHFFFAOYSA-N 550.999 5.844 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481692 VELZDFIFUBLMCO-UHFFFAOYSA-N 552.292 7.052 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2483256 RMVNPNTVOMIIJH-UHFFFAOYSA-N 519.838 6.658 5 1 KKBF C/C(=C\CO[C@H](COC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CO[P@@](=O)(O)OCC[N+](C)(C)C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 150564553 KYCNMSJZRALPPU-KXBBLAGJSA-O 815.279 13.999 5 1 KKBF CN(C)C(=O)c1ccccc1Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1 165293892 VJCZNEKJICWQHM-UHFFFAOYSA-N 867.425 7.689 5 1 KKBF COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195445214 XLBJDWWFNUFPHH-BNAGAOJLSA-N 718.752 5.571 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587002222 KRUCAYMPINGYHY-FNORWQNLSA-N 502.328 6.023 5 1 KKBF N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(Br)cc1F 587145370 XQZNAADYZSNYQG-QFIPXVFZSA-N 588.389 5.989 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(F)c(F)c4[nH]3)c-2cc1F 587172396 HSTKFFVZPKMVKO-UHFFFAOYSA-N 716.695 8.274 5 1 KKBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587261901 JQEXXXPRXITTOP-UHFFFAOYSA-N 520.489 5.221 5 1 KKBF CCCc1c(O)ccc2c1O[C@](COc1ccc([N+](=O)[O-])cc1)(c1ccc(Br)cc1)CC2=O 587458914 VDQXFIXMGHEXLJ-RUZDIDTESA-N 512.356 5.955 5 1 KKBF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587531160 GAHBLRQMZBTTCE-XMMPIXPASA-N 523.563 5.265 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 587611234 FWDUUEMBKNRXCW-JYFHCDHNSA-N 550.386 6.917 5 1 KKBF Cc1cc(OCc2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)cc2)ccc1[N+](=O)[O-] 587656974 ONTDEVUSWNADHE-UHFFFAOYSA-N 527.483 5.826 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3cc(Cl)c([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 587663314 ZRCJQMROJBLDPJ-UHFFFAOYSA-N 567.046 5.664 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)c3ccccc23)cc1OCC 587668997 PZFUBVUYABHVBZ-UHFFFAOYSA-N 589.988 6.283 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748528 VLHILXOWOPYGKL-QMTYFTJSSA-N 513.407 7.344 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1[N+](=O)[O-] 587749107 XBVLNMYANIJUQO-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](c2cccc(Br)c2)(c2cccc([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963110076 ZQIVENYLTBFZAE-ZSFNYQMMSA-N 695.613 8.953 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2ccccc2)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224722 MSJJDPNNWYDKED-CMVGPNDKSA-N 677.588 6.859 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCC(C)C)cc4)C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772628908 GKCURZJFNYUJIS-VRQIXWKPSA-N 800.931 6.594 5 1 KKBF C[C@H](c1ccc(Br)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857575535 ADYUXONSVSNWPF-MRXNPFEDSA-N 611.484 6.790 5 1 KKBF COc1c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)cc2oc3cccc(OC)c3c(=O)c2c1O 1857758487 JXPBZANYEOKVHJ-UHFFFAOYSA-N 563.428 5.507 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2[C@H](C1)C[C@@H](O)CC2(C)C 2356440824 RZOLZVCUZPBJJZ-IHUVGRGJSA-N 568.886 10.237 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C)CO 2356506827 KWCKOZSJPUPNQQ-LYDQXETESA-N 584.885 9.376 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706703 QLXWCCHBGNMCPE-PKFBKHGFSA-N 699.029 10.595 5 1 KKBF CC(=O)NCCCCCCCCCC[C@@H](COC(=O)c1ccc(C)cc1C(=O)OC[C@H](CCCCCCCCCCNC(C)=O)[N+](=O)[O-])[N+](=O)[O-] 2356859647 BMUCPSUAIRUHMV-LQJZCPKCSA-N 720.905 6.893 5 1 KKBF CCCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2484047 RLCKHFQLUQNQOO-UHFFFAOYSA-N 535.984 6.688 5 1 KKBF CCCCC1(CCCC)[C@H](O)[C@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)c2cc(N(C)C)ccc2S(=O)(=O)N1C 3985321 QXQQMHKVTSFINM-LQFQNGICSA-O 657.986 6.984 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154343 UXOZKDJCUZXDGT-UKILVPOCSA-N 562.837 6.404 5 1 KKBF COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82156399 KTFUVVLUGPZBSV-RIMNBUPESA-N 702.753 5.866 5 1 KKBF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccc(Cl)c([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 84671184 BJPXAQPSCYXWCF-LXNLMVBASA-N 700.225 5.810 5 1 KKBF CC(C)=CC[C@@H](CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC[C@H](C/C=C(\C)CO)C1(C)C)C(C)(C)O 85880836 UOGZNTWAFCMEMT-CRMHKKGUSA-N 707.140 14.104 5 1 KKBF COc1c(OCCCCN2CCN(CCN(C)C)CC2)cc2oc3cc(OCCCCN4CCN(CCN(C)C)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 218329083 KBMDSOPRGZYWGR-UHFFFAOYSA-N 833.172 6.354 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(Br)c([N+](=O)[O-])c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586911784 SZOSZDKCSJYUNW-ASNAGGNXSA-N 692.648 5.139 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587001007 BPKCDLVYLRPHFL-ALCCZGGFSA-N 580.236 7.390 5 1 KKBF Cc1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172662 JMPRDUKCNJDJSB-UHFFFAOYSA-N 694.742 8.305 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ncc[nH]c-4n3)c-2cc1F 587173057 SOZLMVRTNLHHRF-UHFFFAOYSA-N 682.691 6.738 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587265369 WZTLTJORVPVLDF-AWEZNQCLSA-N 520.380 6.010 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587705234 XXYGADZFENYHHC-MCFWBGNESA-N 530.781 6.304 5 1 KKBF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587787332 USYUURVFCSXKNN-URXFXBBRSA-N 546.535 5.788 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1Oc1ccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)n1-c1cccc(Br)c1[N+](=O)[O-] 587937112 OIQLRLMUXCGTEC-TVAFUJQASA-N 575.588 8.827 5 1 KKBF Cc1cc2c(cc1C)N[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCC[C@]13c1ccsc1CCN3Cc1cccnc1)N2 962996281 ONLUCZMNCKPGST-SAIUNTKASA-N 563.727 7.639 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)c4c(ccc(F)c4F)C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)cccc1[N+](=O)[O-] 963042299 RILSVRBNQPCYFN-QLKHQFKLSA-N 703.698 7.958 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 963154312 XRNNUQYDGCXXMZ-YLJYHZDGSA-N 615.671 6.056 5 1 KKBF Cc1cc(C)cc([C@@]2(c3ccccc3CN3CCSCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963242995 YYLFWNSHLRCRCC-IREXDZEMSA-N 800.890 7.927 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772608734 AVBCTPBVIWXTJA-BHVANESWSA-N 751.261 7.553 5 1 KKBF O=C(NCc1ccccc1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857648385 AYBXMTSAZMTBMO-MUUNZHRXSA-N 523.614 6.295 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 773667 PUEOYBFAOTVHLP-UHFFFAOYSA-N 535.528 5.444 5 1 KKBF CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 776441 DDYAYXVQSYLFTQ-FQEVSTJZSA-N 551.983 5.659 5 1 KKBF CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1cccc([N+](=O)[O-])c1 26987007 WDHZBVVWQWCYIS-KEPSJGTLSA-N 654.855 5.337 5 1 KKBF COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC 49783904 UUQADGWFQPYANC-KRWDZBQOSA-N 550.446 5.700 5 1 KKBF Cc1cc(-n2c(=O)ccc3cnc4ccccc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 72173436 MATRGKSONAFFOH-UHFFFAOYSA-N 502.618 5.338 5 1 KKBF Cc1cc(S[C@H](Cc2ccc([N+](=O)[O-])cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 84709999 XBOIHFYIDHKKAV-XMMPIXPASA-N 588.629 7.893 5 1 KKBF c1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccccc14)OCO5)CCN3)c1c3c(cc4c(c32)OCO4)CCN1 85976988 RCWGMLIRZPOOHR-UHFFFAOYSA-N 524.576 7.360 5 1 KKBF CCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 95544035 QHJBPBGHUZOENL-JGCGQSQUSA-N 598.700 6.826 5 1 KKBF CCC[C@]1(CCc2ccccc2)CC(O)=C([C@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 100362034 UWJNOGKUXBZYRM-NYDCQLBNSA-N 607.729 6.851 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3ccccc3)c2cc1OC 105122430 XIXGZNIWAVDTMW-UHFFFAOYSA-N 558.639 5.108 5 1 KKBF C[C@H]1CCCC[C@@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105190515 KGSOXPCOPUCDDU-NYHFZMIOSA-N 540.476 8.140 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4cc(OC)ccc4OC)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105199067 WTAITPQHNOGMFW-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 105227525 JMSIGIDVHWVZPH-SANMLTNESA-N 547.080 6.679 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc(Cl)c2)cc1[N+](=O)[O-] 165219939 SLQMAACJVUBOLV-UHFFFAOYSA-N 849.882 8.962 5 1 KKBF C[N@+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3nc(O)ccc23)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12 261175295 URXYIXJBDQHQKL-UERWXIQESA-O 722.950 5.729 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 586919299 BEIIRBXOVVOOCP-SSEXGKCCSA-N 719.529 7.948 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c3cc(Br)ccc3n2)c1 587003768 WZNJMIABSZQFNJ-FNORWQNLSA-N 535.785 7.281 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587047423 WRNVBKFGXGOTOQ-JOCHJYFZSA-N 602.431 7.074 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587179678 GGAFNMSZJTWQOD-RUZDIDTESA-N 851.233 7.971 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587373287 IGRPVKKWQSBDPR-LITSAYRRSA-N 545.544 6.162 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](COc1ccc([N+](=O)[O-])cc1)(c1ccc(Br)cc1)CC2=O 587458926 VDQXFIXMGHEXLJ-VWLOTQADSA-N 512.356 5.955 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1O2 587578263 VQKDVMDOGDYXJO-NJHZRGNWSA-N 574.586 5.710 5 1 KKBF O=C1[C@H](Cc2c(-c3ccc(F)cc3)[nH]c3cc([N+](=O)[O-])ccc23)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1 587646233 XXYCPXNQWRZWLH-GGXMVOPNSA-N 525.511 6.674 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cc(F)c(F)c(F)c2)(C2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239327 PZAXSNTXIPCJDC-VHRGECNRSA-N 731.680 7.905 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc5ccccc5c4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857579406 UHLFOGVQTVTBAK-UHFFFAOYSA-N 554.594 6.229 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](OS(=O)(=O)O)[C@H](O)CC1(C)C 2356511918 KMHJHLBHUCBJMZ-DRAFOHSLSA-N 765.044 8.015 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C 2356706317 BPCKQDCXXYKQHY-LJEWAXOPSA-N 568.886 10.714 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706705 QLXWCCHBGNMCPE-ZJRVGMRTSA-N 699.029 10.595 5 1 KKBF CCN1CCC[C@@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 27653176 LROYQWYDRRJRTL-RUFHTUCISA-N 542.514 7.566 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 28758160 SZTNZABXFFPBMM-XSHDXORVSA-N 622.766 6.821 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C)C(C)(C)CCC1 49952403 DIXAJGKTCWDVQY-LCPSOZJMSA-O 672.864 8.267 5 1 KKBF CCCCC(O)(CCCC)[C@H](Cc1cn(C)c2ccccc12)NCc1c2ccccc2cc2ccccc12 71296457 JNTOQUWSIHUUFU-UMSFTDKQSA-N 506.734 8.297 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 85843750 SVQBXFMDOMCWNO-BWQXHUBZSA-N 600.884 8.729 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(-c2nc(NC3CCCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105197892 XZDBHPHLCQWLCY-UHFFFAOYSA-N 526.449 7.894 5 1 KKBF COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150627916 QFOXEXHDCCSLPE-LXPNBELCSA-N 746.806 6.183 5 1 KKBF COc1ccc(CNc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc3cc(OC)c(OC)cc23)cc1OC 163912288 MATANBTXXOGOOM-UHFFFAOYSA-N 726.875 7.432 5 1 KKBF C[C@@H](c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 165337091 AYWAJRGONJEFHW-LJAQVGFWSA-N 843.834 8.869 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586903155 NRQPOYHEZVXXQX-MKXKNIJKSA-N 618.819 9.320 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038411 SNIDMYXUWNUZSX-UHFFFAOYSA-N 551.369 7.680 5 1 KKBF Cc1cc(N(C)Cc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c([N+](=O)[O-])cc1F 587136982 NEOHNQIWGVGWAN-UHFFFAOYSA-N 503.943 5.009 5 1 KKBF N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@H]1c1ccccc1F 587157328 SNBHLJBMYAUXSI-URAOTHONSA-N 521.504 5.326 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2ccc([N+](=O)[O-])cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201093 VPCQFCZVOLOCOX-UKPGIYTDSA-N 562.626 6.998 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(F)(F)F)c2c1 587620640 WGDAAWBOIJKMCK-UHFFFAOYSA-N 525.892 6.225 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587732864 KLLNQYMWVGNLSY-BSEYFRJRSA-N 503.343 6.012 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)(C)CCC1 587818177 GMUAWVPMGDOBOX-PYAZRBDRSA-N 630.730 11.700 5 1 KKBF C[C@H](Oc1ccc2ccccc2c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587952150 ZGMYCBZLFQKVNC-KRWDZBQOSA-N 542.547 7.138 5 1 KKBF Cc1cc([C@@]2(C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F 963211124 ANYMSPSQADYSIG-IEWVHIKDSA-N 681.551 6.722 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cccc(Cl)c2)(c2cccc(C(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214865 ABRYCUWMHIIFBB-XPNCQOHCSA-N 788.131 9.018 5 1 KKBF Cn1nc2c(c1C(C)(C)C)[C@@]1(NCCc3c1[nH]c1ccc(OCc4ccccc4)cc31)c1cc([N+](=O)[O-])ccc1-2 963817721 OJHGAUWDHMJFRN-YTTGMZPUSA-N 533.632 6.104 5 1 KKBF C[C@H](CC(=O)c1c(O)cccc1O)[C@@H]1c2c3c4c(c(O)cc(O)c4c(=O)cc-3oc3cccc(O)c23)[C@@H]1C 2356507406 VAEKBQWUOBSWFP-RFIQDPTOSA-N 512.514 5.689 5 1 KKBF COC(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C 2356741801 RRKGUCMFKYLBQP-DEIMNGLMSA-N 584.929 11.448 5 1 KKBF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 2356844829 AKLVTOVHAXAATO-SFGWMHHMSA-N 586.770 6.602 5 1 KKBF C[C@H](NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4076000 IBQQMLQSCXETAU-PWJBXEHMSA-N 502.329 6.010 5 1 KKBF CCOC(=O)C1=C(Cl)N=C(C)N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)[C@@H]1c1ccccc1[N+](=O)[O-] 26474096 WAVBRYFJXCNMAJ-JGCGQSQUSA-N 641.124 7.376 5 1 KKBF Cc1c(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cc(Br)ccc2n1C(=O)c1ccc(Br)cc1 28760970 YXWAHUDHQJAHQT-UHFFFAOYSA-N 611.315 7.786 5 1 KKBF CCOC(=O)/C=C/C[C@@H]1CN(Sc2ccccc2[N+](=O)[O-])C[C@H](n2nc(C)c3c(Cl)c4cc(OC)ccc4nc32)O1 29571190 UPDISUVQPKSYEW-SOBDKCRDSA-N 598.081 5.879 5 1 KKBF CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c([N+](=O)[O-])c3)o2)cc1 48307364 CCHWFEKBCAOKME-FIXSFTCYSA-N 620.707 5.980 5 1 KKBF COc1ccccc1CNCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 49722816 BAHMYIHHMQQKKG-UHFFFAOYSA-N 704.868 5.783 5 1 KKBF O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1ccc([N+](=O)[O-])o1 102365947 RZOLBFBPRVITPM-OQRWROFFSA-N 519.485 5.742 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 163924326 SJFWQYNNXYNNIF-UHFFFAOYSA-N 751.973 8.142 5 1 KKBF CN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3F)cc2[N+](=O)[O-])CC1 165271156 UXVGPIPSPTWEJQ-UHFFFAOYSA-N 877.455 8.977 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587035983 YFZBQZLGFKENTE-UHFFFAOYSA-N 563.256 6.819 5 1 KKBF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587074160 RMNROHCKCDASMG-UHFFFAOYSA-N 573.004 8.141 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(-n5cccn5)c(F)cc4[nH]3)c-2cc1F 587173292 XNMOFOWOQHXSDV-UHFFFAOYSA-N 764.768 8.321 5 1 KKBF NS(=O)(=O)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173404 ZVCUPEKIZUYLGP-UHFFFAOYSA-N 759.795 6.644 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587198891 VAACTPIXNIYEHV-UHFFFAOYSA-N 508.509 6.663 5 1 KKBF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4-c4cc(O)c5c6c(O)cc7c8ccccc8c(=O)c8ccc(c9ccc2c4c95)c6c87)[C@H]1[C@@H](c1ccc(O)cc1)O3 587314773 IQFBALICBFLIIG-JCKVIVELSA-N 904.880 7.386 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2c1 587621122 PKWOMHWDJXPHIA-UHFFFAOYSA-N 544.545 6.128 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(-c3ccc(C(=O)O)c(F)c3)cc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672694 IZOIHZAEOYEXTB-GDLZYMKVSA-N 624.543 6.923 5 1 KKBF CC1=C[C@]2(C[C@H](C)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218376 RVXVGXQSMVYBAB-JOZUDPJUSA-N 599.596 6.041 5 1 KKBF Nc1cccc(Br)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239260 OTOHTDQIBBWXMS-IGKIAQTJSA-N 675.448 5.903 5 1 KKBF CC[C@H](C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](OC)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O 2356859705 SDUQIQZQDLXYQH-WCVOIQQUSA-N 934.912 6.557 5 1 KKBF O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br 3941517 WWEKHDAAECLWTK-RUZDIDTESA-N 695.201 9.768 5 1 KKBF O=C1c2cc(Cl)c([N+](=O)[O-])cc2C(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28230320 UJSNKMKJFHANQS-UHFFFAOYSA-N 564.857 5.838 5 1 KKBF Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21 38377621 NAARZDJZGYBXKL-UHFFFAOYSA-O 661.878 8.046 5 1 KKBF in-vivo CCCC[N+](CCCC)(CCCC)Cc1ccc(-c2ccc(C[N+](CCCC)(CCCC)CCCC)cc2)cc1 40480395 TZNCPLHPHJMLGF-UHFFFAOYSA-N 550.960 10.788 5 1 KKBF O=c1ccc2cnc3ccc(-c4cncc5ccccc45)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64539480 IUWXWNIXVWRNLI-UHFFFAOYSA-N 551.572 6.183 5 1 KKBF COC(=O)CCC1=C(C)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5C)C=C4C)[nH]3 85950299 VUIFAHZHKQQZLT-UHFFFAOYSA-N 538.648 6.482 5 1 KKBF COc1c(OC)c(-c2c(OC)c(OC)c(O)c3oc4ccccc4c(=O)c23)c2c(=O)c3ccccc3oc2c1O 96086398 BIXXTGSNLBGJIC-UHFFFAOYSA-N 542.496 5.318 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 105122484 GWPVSOHNKOGIES-UHFFFAOYSA-N 641.773 5.573 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)[C@](O)(CC)[C@]1(C)O 253636504 IXGZSAHNDPPSBQ-SAOKPLOSSA-N 812.021 7.329 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913713 RSEAFTARIGNLNM-LNNBRIBJSA-N 668.875 6.774 5 1 KKBF CCOc1cc2oc(=O)c(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2cc1Br 586999226 WLEIOYUQROYUIZ-UHFFFAOYSA-N 639.414 6.780 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(Br)c4[nH]3)c-2cc1F 587172378 GYPKJMWQQRBSEF-UHFFFAOYSA-N 759.611 8.759 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587681413 XFFUGJNWCRTJGP-CFMSYZGJSA-N 510.157 6.143 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587683179 OCRVDXYKSBDNOU-HYORBCNSSA-N 513.578 5.175 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc([N+](=O)[O-])cc1)(c1ccccn1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672670 KUSFXUIUUUJELO-LJAQVGFWSA-N 563.532 6.016 5 1 KKBF COc1ccc2c(c1)CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962703392 CMVJSLJGTYKVPD-SNEUJWHOSA-N 758.822 7.694 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(N[C@@H](C(=O)O)Cc2c1cnc1ccccc21)c1cc(OCCCC(=O)O)ccc1-4 963222298 KMWLDHHMUTWWQS-KCWZFZKISA-N 784.821 8.111 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](C2=Cc3cc(Br)cc(Br)c3OC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231651 YHVWIILAOUTAGS-LMSSTIIKSA-N 793.377 7.511 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3[C@@H]4C=C[C@@]2(O[C@@H]2[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)O[C@](O)([C@H](O)C4)[C@]23O)[C@]2(CC[C@@H]3CC[C@@H]4CCc5cc(O)ccc5[C@]342)[C@H]1O 2356466996 ZRMNJNFJDGJEOX-KMHHNFRGSA-N 854.997 5.008 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12C[C@@H]1CC[C@H](CC=C(C)CO)C2(C)C)C(C)(C)O 2356510886 PWASQOJWIJYLBJ-DVOLAAJVSA-N 705.124 13.570 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CC)=C4C)c(C)c3CC 2356848455 PEXZQMVOWHZERQ-UHFFFAOYSA-N 536.720 8.281 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84602180 WRWPYJGLJSJEOK-KXVFYNJYSA-N 716.780 6.174 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 84713448 RDBSSAKGILLEFQ-CIAFOILYSA-N 656.736 6.340 5 1 KKBF COc1ccc2nc(-c3ccc(Cl)cc3)c3nc(C)n(-c4cc(OC)c(OC)c(OC)c4)c(=O)c3c2c1 98083975 FXRCBDZXJZPZGH-UHFFFAOYSA-N 517.969 5.597 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627580 GYPQKMKDLBCBMB-XTVBGRGASA-O 506.641 5.154 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 254224389 OJIUQUHZHQMTDD-SYKYGTKKSA-N 562.025 5.720 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 255259584 PNUMJYSPLIEPOC-LGLPPQILSA-N 715.028 9.399 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1 255272437 UYRDHEJRPVSJFM-RUXQCYCOSA-N 630.822 7.208 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)cc2)cc1 261186056 XLHMGYUTDDMTMI-UHFFFAOYSA-N 675.406 9.072 5 1 KKBF Cc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 473128331 ZDTVNNDMKIZBAE-PMERELPUSA-N 568.464 8.418 5 1 KKBF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1OC 587057815 RUZSADOYISJSJQ-UHFFFAOYSA-N 509.953 6.249 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Cl)cc(Br)cc4[nH]3)cc2)nc1C(F)(F)F 587118847 QMODDPQDFJRPIO-UHFFFAOYSA-N 500.662 5.818 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201078 VCXDAUZCUYBNIC-KSPMJJNASA-N 619.725 8.187 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2)c(OC)c1 587218285 HUVNKBPVSLDGGW-VCZQVZGSSA-N 865.895 10.069 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587575855 LAAFMZBSVKQSQF-SHQCIBLASA-N 513.458 5.582 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587605897 FLSGMVZLKXMPMF-BHDXBOSCSA-N 632.647 5.979 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179488 LVZHLAISAGCBKU-IDISGSTGSA-N 570.955 5.711 5 1 KKBF COc1ccccc1/C=C\[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213918 JCBCTEYAYMNHQX-HDSWBUSHSA-N 713.699 7.435 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 963613740 VUMIOMBKDOTQEB-ZHVXHGELSA-N 633.747 9.665 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21c2ccccc2C(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963636056 ONRAENZCEXJMQW-HYJWCJBQSA-N 546.583 5.526 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccnc4ccccc34)c2c1 1857647960 GKQIJCCLKUXQRN-LJAQVGFWSA-N 529.065 6.096 5 1 KKBF COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c2c1[C@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)C(C)(C)[C@@H](C)O4 2356434671 AHDPKXPJJKSIRA-UYCLUKJHSA-N 606.668 6.194 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC=CC(C)(C)O 2356449592 QUYCAKAHLVKEGG-UHFFFAOYSA-N 552.887 11.909 5 1 KKBF COc1ccc2cc3cccc(O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@@H]5CC[C@@]6(C)C(=CCC7=C6CC[C@@]6(C)[C@@H]([C@H](C)CCC[C@H](C)C(=O)O)CC[C@]76C)C5(C)C)O[C@@H]4CO)c3cc2c1OC 2356642418 GREYSGACWOEHJO-CWLHUDHOSA-N 855.122 9.778 5 1 KKBF CCC[C@H](C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@H]21 2356854357 RNUJMOWNZILJQT-QRNJHPSGSA-N 774.187 10.992 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4154381 VYDXTYTYXKYGGQ-XNMGPUDCSA-N 553.999 5.115 5 1 KKBF CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CCc1cc(OC(=O)C(C)C)c(OC(=O)C(C)C)c(OC(=O)C(C)C)c1-2 29569920 YUEAHHBCAKXOFV-SANMLTNESA-N 690.771 6.445 5 1 KKBF CO[C@H](COCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)(O)OCC[N+](C)(C)C 49937580 ANWDRPJVOGBJMR-SSEXGKCCSA-O 684.657 7.776 5 1 KKBF O=C(O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1 58574896 YAFQLVVRTOWGQM-DBJUCQNNSA-N 515.525 6.333 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85563611 CRMDHZOCLIGOEV-HVMWQSSESA-O 831.149 12.573 5 1 KKBF endogenous,in-man COc1ccc(CCNc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1 105122439 AYNMISVPZJWIHN-UHFFFAOYSA-N 602.692 5.160 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 137402055 NKTGSHCJJZKJTR-CVDCTZTESA-N 566.702 7.542 5 1 KKBF CC[C@H](COC)Nc1nc(N2CCC(CCCC3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)CC2)nc2cc(OC)c(OC)cc12 163921561 VEWRKDMMWDJXNE-HHHXNRCGSA-N 662.832 6.640 5 1 KKBF CN(C)CCOc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165251689 OVIALSXXPNHRHC-UHFFFAOYSA-N 883.468 7.927 5 1 KKBF CCCC[N+]([O-])(CCCC)C[C@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(-c2ccc(Cl)c(Cl)c2)c1 169335791 KCLYVONBERBKNJ-MHZLTWQESA-N 556.361 8.977 5 1 KKBF CCc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@@]1(C)C5=CC=C(C(=O)OC)[C@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 169369327 TYACUJIUKCIULA-WMZZLGCFSA-N 780.875 5.811 5 1 KKBF CCCOc1ccccc1C[N@@+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1OCCC 299811180 LXMBFDTVWSEIPZ-NZUCHVTOSA-N 781.224 10.276 5 1 KKBF Ic1ccc2c(c1)N(c1ccccc1)c1cc(N=c3ccc4nc5ccc(I)cc5n(-c5ccccc5)c-4c3)ccc1N2 377794994 VQIDRIIUZYVFKR-UHFFFAOYSA-N 779.423 10.099 5 1 KKBF COc1ccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CC[N@@+](C)(CC2CC2)[C@@H]4C6)cc1 473183233 RACAYAPCAUMASR-SYQUVILQSA-N 546.728 5.290 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1)C(C)C 586919624 GWXYQHJWXUBNPH-AHEMJHGBSA-N 737.882 9.382 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1O2 587337612 BTLBNSJJVPPYKV-IEWVHIKDSA-N 590.604 6.246 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587843877 JZWZEFUFKOYUNI-AMXDTQDGSA-N 507.812 6.925 5 1 KKBF CCn1c(=O)c2c(c3ccccc31)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)[C@@]21c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962673528 HPCQGCPQXKSBED-HTOJEEBVSA-N 727.692 6.686 5 1 KKBF Cc1ccc([C@]2(CCCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Br 963225412 NDYMSVOGXXDCMQ-NXVGIJDASA-N 802.631 8.209 5 1 KKBF CCN(CC)c1ccc2cc([C@]3(c4cccs4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(=O)oc2c1 963225865 BSCWQLHXDRROPD-OFDVDTBYSA-N 802.818 7.775 5 1 KKBF O=C(Cc1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772593894 QGCMSMQORLMKPB-UHFFFAOYSA-N 590.683 5.099 5 1 KKBF Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCCCOc4ccc5c(c4)-c4nc6cc7ccccc7cc6nc4[C@H]4C(C)(C)CCC[C@]54C)nn3)[C@@H](CO)O2)c(=O)nc1O 1857569914 JKGLVYYKFNRTLY-CNJPZCRTSA-N 812.972 6.954 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(C)c(C(F)(F)F)c3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 1857605197 RTCZVHYWRCMTFJ-SKCUWOTOSA-N 600.638 5.011 5 1 KKBF CSc1ccc(Cc2nn3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c2-c2ccc(Cl)cc2)cc1 1857608395 KVRPJJNDKMEUHZ-UHFFFAOYSA-N 502.983 6.231 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356497566 RSCRFTMXJDBKHT-AMAPPZPBSA-N 568.886 10.547 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356674840 WEJIOGMJJWSQFC-RNDZVIPESA-N 568.886 10.788 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC1(C)C 2356735498 DHNSFMNURMJEQV-CMGFWDIRSA-N 893.168 6.196 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2481943 PEEUTFJOJNBZQL-UHFFFAOYSA-N 510.377 6.759 5 1 KKBF CO[C@H](COCCCCCCC/C=C/C=C/C=C/C=C/c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 28868793 OJVOPJDXTGHVDQ-QRSSQRMVSA-O 550.697 6.580 5 1 KKBF O=[N+]([O-])c1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCCN6[C@@H]43)C5)nccc12 49709132 CUSQBMIHIAALDG-JQFAMBKLSA-N 593.772 6.764 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2Cl)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 73219843 OKHRNAOCKKMZOM-JMBFNUQRSA-N 578.046 5.011 5 1 KKBF FC(F)(F)Oc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 95580235 YILZCUOADOXKIT-YQCHCMBFSA-N 531.538 6.247 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 163562323 CJPVNHQLZAKHOV-NDEPHWFRSA-N 666.845 5.932 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 238786719 GJBRZAXFPXMUAR-KPLMINTESA-N 650.732 5.882 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)[C@H](C)[C@H]6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3C 253639345 XJVNCRPSJPTIDS-QUJQEUSHSA-N 852.130 11.071 5 1 KKBF COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc([N+](=O)[O-])cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCOCC1 299835416 DXJDUCFAXKOKMD-UHFFFAOYSA-N 720.714 6.136 5 1 KKBF CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cn(-c3ccc(Br)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 299865526 UDYSMYOHJHMNNO-AREMUKBSSA-N 605.474 6.128 5 1 KKBF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@@H](C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)CC3 586987556 YURNPHSHOXYZRH-DEOSSOPVSA-N 532.430 5.561 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587199109 VCTVTQKVQCQVFN-KDXMTYKHSA-N 806.717 9.654 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-c3cc(O)c4c5c(O)cc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@H]1c1ccc(F)cc1 587358129 VUIJNDQKMGSWFF-PSCNNDFWSA-N 716.720 10.381 5 1 KKBF C[C@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557085 LLKYKLUDWDCGQB-VAVYLYDRSA-N 515.493 5.982 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575269 ILAHVDFKDSISHL-PPTMTGTBSA-N 551.551 7.000 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579084 YHIRCXKZSXXBBN-AZCRZHFUSA-N 565.534 5.613 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C(=O)c3ccc(Cl)c(Cl)c3)c2c1 587618099 NMGWZAZEDKTDLU-UHFFFAOYSA-N 665.338 8.397 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800293 AYSHELTXUJKREJ-ODYUMMQMSA-N 806.777 9.617 5 1 KKBF O=[N+]([O-])c1ccc2nn(Cc3ccccc3)c(OCCOc3c4cc([N+](=O)[O-])ccc4nn3Cc3ccccc3)c2c1 653709679 GQKCXEUCESODON-UHFFFAOYSA-N 564.558 5.757 5 1 KKBF Cc1c([C@]2(c3ccc(Cl)c(Cl)c3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)oc2ccc([N+](=O)[O-])cc12 962964287 ZZIDRJXRZYPAAW-MUUNZHRXSA-N 591.413 7.918 5 1 KKBF CC(=O)Nc1ccc([C@@]2(C)NCCc3c2sc(C)c3C)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 963016086 XIUZDKSVYJGROG-MGBGTMOVSA-N 634.705 6.775 5 1 KKBF Cc1ccncc1[C@]1(c2ccccc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213856 IDPYDFIPYYIUNA-DWEWYUIOSA-N 751.546 7.227 5 1 KKBF COc1ccc2c(c1)[C@@](CCC1OCCCO1)(c1cc3ccccc3c3ccccc13)N(Cc1ccc(F)cc1)CC2 963300625 FXRWOJKMJKPSRE-QNGWXLTQSA-N 561.697 7.986 5 1 KKBF Cc1c([C@@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)oc2ccc([N+](=O)[O-])cc12 963834039 ZSJBUAXIJRMWSN-XIFFEERXSA-N 529.596 7.147 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@]4(C)[C@H](C[C@@H]5O)[C@H](O)C[C@@H]5[C@@H]6CC[C@@H]7[C@H](CN8C[C@H](C)CC[C@@H]8[C@]7(C)O)[C@H]6C[C@H]54)cc3cc12 2356815765 CUYJQXXUDSNPSM-CACJJWDQSA-N 760.160 10.746 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC 2482058 VPRAESLICCPMGX-UHFFFAOYSA-N 561.900 6.536 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4079945 UYUMDCOCNJFVIU-ISKFKSNPSA-N 579.915 5.572 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4274459 KKJGXHFMQJUQQF-NOZRDPDXSA-N 518.010 5.638 5 1 KKBF Cc1ccc(-c2csc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 45357649 XFKWHKFWRQRHKX-UHFFFAOYSA-N 501.203 5.958 5 1 KKBF CC(C)=C[C@@H]1C[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 85798096 QSAFXQIKPWJREW-WNWNYDMESA-N 620.610 7.038 5 1 KKBF endogenous,in-man CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95613319 NREREUAMJGGNIM-MQKGAAJKSA-N 802.878 8.907 5 1 KKBF O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccn5)CC4)c(=O)c3c(-c3ccccc3)c12 96929809 HICSSJZLWAJCNM-UHFFFAOYSA-N 618.737 6.235 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)CCCC2(C)C 100772359 ONQKWANDXQNLEJ-HZZTUQRESA-N 584.885 9.999 5 1 KKBF endogenous,in-man O=C(N[C@H](COCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104968405 SMYPNOWOXFZKMY-XMMPIXPASA-N 537.638 5.547 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@H](C)CCC[C@H](C)CCCCC)[C@H]3C 150362882 VLMUKTSQARJLRE-UEBYBSDCSA-N 827.167 13.429 5 1 KKBF endogenous,in-man C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238764642 WSSDCOMNIRJABY-IJVNHLPBSA-N 843.166 13.416 5 1 KKBF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586973087 NLPWVCHNVABRTE-HHHXNRCGSA-N 579.634 5.956 5 1 KKBF O=C(O)c1cc2nc(-c3n[nH]c4cc(OC(F)(F)F)ccc34)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587127180 NKBRTESLPRYNSG-UHFFFAOYSA-N 572.455 6.287 5 1 KKBF O=C(O)c1cc2[nH]c(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587167610 ABRXGCJIZLHCAD-UHFFFAOYSA-N 573.540 6.109 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3Cc4cc(F)ccc4O3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587174981 UZANZVFBUJGAGC-SANMLTNESA-N 508.461 5.660 5 1 KKBF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587189742 DKTCRJJXFDIJPL-PMERELPUSA-N 591.620 6.801 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@@H]3CCCCN3C)c3ccccc13)O2 587386049 HPBJZFDZWMGVCP-BGOLNKOXSA-N 650.517 6.438 5 1 KKBF C[C@]1(CN2Cc3ccccc3C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229274 UCCLDVOUBNCIPL-WJVKJDHCSA-N 664.627 5.340 5 1 KKBF COc1c(OC[C@H](O)CNCc2ccc(F)cc2)cc2oc3cc(OC[C@@H](O)CNCc4ccc(F)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772657846 LYSGVPHRYDQDCJ-JHOUSYSJSA-N 772.886 7.015 5 1 KKBF O=C(c1cccnc1)N(c1ccccc1Br)c1c2ccccc2c(=O)n2c1[nH]c1ccccc12 1857768811 KMQYSFMXHICDSY-UHFFFAOYSA-N 509.363 6.070 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356435116 RSHFXVVRRRVVNQ-LRKIELSCSA-N 731.027 8.538 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356490766 VJHXSZGYVIKVEU-CAUUMATJSA-N 747.026 7.509 5 1 KKBF O=C(Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1)c1c2ccccc2nc2ccccc12 5579234 FCPSWSQUMZFULI-UHFFFAOYSA-N 519.586 5.627 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)OC 85922645 SWAVOVMQOZIPBB-MJNMNOQESA-N 598.956 12.412 5 1 KKBF O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 101150094 YBWOMQSTARHBED-UHFFFAOYSA-N 549.992 5.415 5 1 KKBF Cc1ccc([C@H]2C([N+](=O)[O-])=C3N(Cc4ccc(Cl)nc4)CCN3[C@H](c3ccc(C)s3)[C@@]2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])s1 150587361 SOASCTRXYWLCBE-UMZKNKDHSA-N 725.684 6.555 5 1 KKBF CN(C)CCCc1c[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NN4CCN(C)CC4)c([N+](=O)[O-])c3)c12 165286861 IZOGGHMEGJWNFH-UHFFFAOYSA-N 952.623 8.495 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CCC2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1 198268901 IVPWRMHMUUULLX-GIZDCJCRSA-N 554.903 11.801 5 1 KKBF COc1c(OCCCCN2CCC(O)CC2)cc2oc3cc(OCCCCN4CCC(O)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206918084 RRIZUFPOJCDEOD-UHFFFAOYSA-N 720.948 6.909 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(C#N)c6cc5c4n3)cc12 220466406 DOYHTBMIICNEKT-UHFFFAOYSA-N 617.662 6.487 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@]34c5ccccc5N5[C@H]3[C@H]([C@@H]1C[C@@H]42)[C@H]1O[C@@H]5[C@@H]2[C@@H]3N1c1ccccc1[C@@]31CCN3C/C(=C/C)[C@@H]2C[C@@H]31 255258866 PGMUTRZNUBEPJX-ULTHDZLVSA-N 586.780 5.289 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 257537751 RZEVGLVRLUDYEA-SBRWCTBZSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 586931177 XOIDKYVYEPJSBK-UHFFFAOYSA-N 512.679 6.557 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3Cc4ccccc4S3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042057 HHDISYSUXQYAOJ-AREMUKBSSA-N 506.539 6.234 5 1 KKBF COc1cncc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587171990 CXYYQVXMKOPSEA-UHFFFAOYSA-N 711.729 7.400 5 1 KKBF O=C(NC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587236895 AFPVIJZWRCKZDA-UHFFFAOYSA-N 563.408 5.778 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cn(-c5cccc([N+](=O)[O-])c5)nn4)[nH]c3cc21 587269218 INDXVUKQKHVRPH-UHFFFAOYSA-N 644.556 5.137 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 587573014 ARGOIZOPHANRQD-VAVYLYDRSA-N 505.486 5.856 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(OCc3ccccc3)c2c1 587619542 KCDVIFGPZNBWFS-UHFFFAOYSA-N 521.473 5.483 5 1 KKBF CCC[C@H](CC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782008 OQLAOVNDWJADLK-GOSISDBHSA-N 514.420 6.595 5 1 KKBF Cc1nn(-c2ccccc2)cc1[C@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963006726 ASNCCFBNVBZPSG-CONSDPRKSA-N 525.612 5.418 5 1 KKBF COc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1 963778815 UUBQHGWBWISCHY-UUWRZZSWSA-N 626.065 6.315 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356500920 GRSPARSXNHKGDG-ZLYCYKIQSA-N 584.885 9.507 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C(C)[C@@H](O)CC1(C)C 2356540642 FJHBOVDFOQMZRV-PIFNACGGSA-N 568.886 10.403 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)C1CCCCC1 72104577 IRJOYCCYTKYWOS-ZAQUEYBZSA-N 759.989 8.513 5 3 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 2479940 IEIJEFILYFLKMI-UHFFFAOYSA-N 560.365 6.352 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4079935 RJOVNAZPVAXDHD-GGAORHGYSA-N 563.872 5.284 5 1 KKBF COc1ccc(CN(CCN(C)CCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1 28245387 VNUWOUCEBGHEKF-UHFFFAOYSA-N 700.792 6.521 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165290 GOMVPVRDBLLHQC-VEJNOCSESA-O 544.690 5.876 5 1 KKBF endogenous,in-man CCOP(=O)(OCC)[C@H](Nc1ccc(Cc2ccc(N[C@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OCC)OCC)cc2)cc1)c1ccc([N+](=O)[O-])cc1 49708913 WQOWHMGUCUSCFU-PXLJZGITSA-N 740.687 9.847 5 1 KKBF O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2 100764943 YHOKERWXWSKSRO-DEOSSOPVSA-N 524.595 5.255 5 1 KKBF O=C(N[C@H](COCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104967251 VIVXNOUFUOHUKQ-XMMPIXPASA-N 534.638 5.040 5 1 KKBF COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc6nnn7c8ccccc8c(=O)c5c67)c4c(C)c3c2c1 150630458 CHAAUOYAMXYTLU-UHFFFAOYSA-N 638.776 6.878 5 1 KKBF COCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc(F)cc3[nH]ccc23)cc1[N+](=O)[O-] 165276315 NXLYDCOXWNYQIW-UHFFFAOYSA-N 845.394 8.624 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(OCCN2CCOCC2)cc1 165408140 DLWPWHHSDVYXCO-UHFFFAOYSA-N 925.505 7.698 5 1 KKBF CCO/C(O)=C1\C(c2ccccc2)=NC(C)=C(C(=O)OCc2ccccc2)[C@@H]1/C=C/c1ccc([N+](=O)[O-])cc1 169715040 IDYKRIMLIQQLTH-CKNRAUSISA-N 524.573 6.551 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3CO)cc2)c1)c1ccc([N+](=O)[O-])cc1 198683381 OQIYXXCSUQXQKX-NRFANRHFSA-N 505.574 6.248 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 238769225 VGYBPNLGYKXQFA-NVCZIDMISA-N 799.113 12.647 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F 253637674 KHBDHGUQOPEDSD-RDTHBMROSA-N 801.058 10.736 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299820087 CKEORTDUQSXQTK-MLLUKHOYSA-N 842.997 7.471 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587083419 SRVASVOPWRBCKU-VOTSOKGWSA-N 507.175 6.264 5 1 KKBF Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587121405 BELLACWJHPAFFV-UHFFFAOYSA-N 629.572 7.842 5 1 KKBF O=C(N[C@]1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237477 XHIMTZUENIXBKO-KXQOOQHDSA-N 587.683 7.778 5 1 KKBF O=C(/C=C\c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1ccccc1 587243149 BRNWMPRQJAUAGH-KHPPLWFESA-N 517.497 5.497 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579390 ZICCIGQFWQJPFP-NWWLCHBLSA-N 675.606 6.483 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3F)c(C)c2c1 587620665 XEFOQFIWASPAMQ-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF C[C@@]1(c2ccc(-n3cccn3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963026125 RTEBUZYWVNOUND-DITALETJSA-N 525.612 5.284 5 1 KKBF O=[N+]([O-])c1cccc([C@]2(CCSc3ccc(Br)cc3)c3c(F)cccc3C[C@H]3CCCN32)c1 963099707 JUXWJVCLFUNUFK-QFQXNSOFSA-N 527.459 6.943 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c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c1c(Cl)cccc1Cl)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080278 BBWPLWLHESPFRZ-GGAORHGYSA-N 553.229 6.659 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6CC5)C(CCC(=O)OC)=C4C)c(C)c3CC 13434870 HTSOGTRDGKZZPW-UHFFFAOYSA-N 534.704 7.817 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28563059 RDOHASXHDLRQHK-CVYDZTKKSA-N 517.669 7.017 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)c(I)c(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 28708307 QCZMLQMQBDQJPV-UHFFFAOYSA-N 630.346 5.686 5 1 KKBF O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)c3cc([N+](=O)[O-])ccc3n2C(c2ccccc2)c2ccccc2)cc1 49778240 QEZLCVHSYADGJW-UHFFFAOYSA-N 689.790 7.169 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C 64624065 BIPAHAFBQLWRMC-NXOKBDJASA-N 568.886 10.259 5 1 KKBF in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85561163 FHXYLRGAJXHGSZ-FBGONMCKSA-O 803.095 11.792 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C[C@@H](C)[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 98209662 YRMDXLDAZBQLBK-KMFXDIBSSA-N 568.886 10.403 5 1 KKBF in-vitro CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100781315 JRHJXXLCNATYLS-RMUMDNJVSA-N 584.885 9.615 5 1 KKBF endogenous,in-man O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103217162 HUOQPTUZYGBQAU-FQWZWQHVSA-N 586.467 6.984 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccc3[nH]cc(CCC(=O)N4CCOCC4)c3c2)cc1[N+](=O)[O-] 165398181 SECABGRQRSUIKF-UHFFFAOYSA-N 963.558 7.785 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586908004 BMCNVNGPCUIMBL-ZTESAGEJSA-N 670.851 5.564 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 586948727 LOMQIANMFGJJPY-UHFFFAOYSA-N 555.332 6.029 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1Cl 586949783 ZGJVOROFRWEXPT-UHFFFAOYSA-N 746.979 7.737 5 1 KKBF Cc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cnn1-c1ccc(Cl)cc1 587075792 MKECBEKPKIHPIW-UHFFFAOYSA-N 562.969 6.659 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587849088 ZJGOQVKNUJULTC-ZAMGYDSWSA-N 521.839 7.066 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1 587865030 PAUGYPZNFIVRQS-UHFFFAOYSA-N 519.867 5.463 5 1 KKBF CC(=O)c1ccc2c(c1)[C@]1(CCCC(=O)[C@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621214 CGBMFEKMKUDQPD-AQGBOPFGSA-N 618.561 5.510 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CCc3cc([N+](=O)[O-])ccc32)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963098471 QFZZBCQHSCTFAM-GIWKVKTRSA-N 566.657 7.088 5 1 KKBF Cc1ccccc1[C@@]1(CC(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212423 DPLOMLONIHKZEG-ARPOTICCSA-N 651.672 7.067 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CSc2ncnc3sc4c(c23)CCCCC4)(c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212487 FPHSVASEEWNHSJ-JFZQCQCWSA-N 835.942 8.840 5 1 KKBF Cc1cc([C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1O 963221298 XHMXCIWJDZPJPW-PLGUFQJHSA-N 687.661 6.775 5 1 KKBF Nc1ccccc1[C@@]1(c2ccncc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236676 MWSFPVLVNUWXTL-ARPOTICCSA-N 673.638 5.738 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356677644 HDJYITIIMLFASR-XXKIVBBDSA-N 552.887 11.433 5 1 KKBF CO[C@@H](C(N)=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 2356815221 HPDAHGRYYHSHHB-AEGYFVCZSA-N 919.901 5.567 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2ccccc2F)cc1OCc1ccccc1 2484415 JGBLFDVFIGQKRN-UHFFFAOYSA-N 587.991 7.227 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29395876 JPEQSZXTYMBFBV-FCHUYYIVSA-N 508.600 6.055 5 1 KKBF COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1C[N+](C)(C)C 49593003 MJCSQQVEXORERR-UHFFFAOYSA-N 716.909 11.538 5 1 KKBF COc1cc2c(c3oc4cccc(F)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82140526 PHEHSSTXFCPUMR-RIMNBUPESA-N 720.743 6.005 5 1 KKBF C[C@H]1CCCCN1CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC[C@H]4C)cc3c(O)c2c1 95606615 AUEWEHMRNGTAAA-SZPZYZBQSA-N 531.701 5.500 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 98209219 PGYAYSRVSAJXTE-IFHYNVJDSA-N 600.884 8.718 5 1 KKBF in-vitro O=C(N[C@H](COCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104967280 NAJSOJZVFSGCGT-HSZRJFAPSA-N 600.575 5.249 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 169356919 HKTXFVWXZLHUBT-HNVNSQIHSA-N 716.780 6.174 5 1 KKBF COc1cc(-n2c(-c3ccc([N+](=O)[O-])cc3)nc3cc(OC)c4ccccc4c32)c(OC)c2ccccc12 205623672 LUCPKXWHVTZOHY-UHFFFAOYSA-N 505.530 6.933 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 211329125 IVYZUCJQHVXRQI-RGRQWMLTSA-N 793.693 6.014 5 1 KKBF CCN(CC)CCCCCCCCCCOc1cc2oc3cc(OCCCCCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 218329571 DGGYRFBOUFGTTM-UHFFFAOYSA-N 833.252 13.361 5 1 KKBF C/C=C(\C)CC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 238770494 OXPQJSVMVIIPNK-XBVGIAGZSA-N 538.904 12.996 5 1 KKBF COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 238771173 JHTVLFHDHNFVOZ-HMRFYLJESA-N 638.761 7.175 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@@+]6(Cc7ccc([N+](=O)[O-])cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 253896512 NJSFLPPGJOTCQD-ZTNGWYIHSA-N 859.040 7.878 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@]2(C)CCCC3(C)C)C(C)(C)C[C@H](O)C1 257474351 LLQCIZOXARRMDO-LLIAWAMWSA-N 568.886 10.788 5 1 KKBF endogenous,in-man COC(=O)CCC1=C(C)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4[C@H](C)OC)C(C)=C3[C@@H](C)OC)C(C)=C1CCC(=O)OC 504224610 QRXVHKWWDSFYMS-BJKOFHAPSA-N 652.792 6.596 5 1 KKBF biogenic CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c12 587169210 XJJCXXVMSUFNOX-UHFFFAOYSA-N 511.604 8.410 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587227419 YCHHOAYGQTWQFU-DEOSSOPVSA-N 516.573 7.016 5 1 KKBF C[C@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330661 OPQYJNXKHISQGI-GYCJOSAFSA-N 520.296 5.792 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)ccc3O)c(C(C)=O)c2c1 587618489 RYRCLHKDJWGFEN-UHFFFAOYSA-N 560.382 5.223 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(Br)cc3)c2c1 587618851 XEHYVHPPKHJPIN-UHFFFAOYSA-N 598.353 5.898 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ncccn3)c(C3CCCCC3)c2c1 587621013 NGMBISUGCZFWDW-UHFFFAOYSA-N 507.572 5.390 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587841719 CFRLPKXSSDEJOZ-AKJBCIBTSA-N 551.441 6.264 5 1 KKBF COc1ccc2c(c1OC)[C@](Cc1ccc([N+](=O)[O-])cc1)(c1ccc3ccccc3c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675048 GQOMKWAQDGPNNM-DHUJRADRSA-N 626.631 7.969 5 1 KKBF COc1cccc([C@]2(c3ccccc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963225026 AFHOKPVDLYRYSQ-LUPQGNFSSA-N 706.639 6.304 5 1 KKBF C[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240605 RGHZRKMPYONIAG-TXPMJMQCSA-N 807.941 9.094 5 1 KKBF CCCC[N+](C)(CCCC)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)C[N+](C)(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772577141 UQDNAFPLWIEOMD-FZNHDDJXSA-O 811.158 9.251 5 1 KKBF O=C(NCc1ccc(Br)cc1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857656847 MWWRUFNAKHMFDV-NDEPHWFRSA-N 602.510 7.058 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O 2356639087 DBXCVRBPPRBFRM-KDXMTYKHSA-N 568.886 10.880 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356754166 LIHZLILGNBEUKA-YZDXRBOASA-N 867.265 11.251 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CNC3CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529430 SUQABIZZBICTRV-FOPBOCKXSA-N 503.642 6.674 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CCN1C 85510100 YSJFSRXIDTYKBR-FLWINEGJSA-N 592.692 7.264 5 1 KKBF biogenic,in-vitro CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C 86007125 IGABZIVJSNQMPZ-LLPBJKOXSA-N 538.904 12.852 5 1 KKBF endogenous,in-man Cc1ccc(CNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191342 LWHBCQUQYMSFNZ-UHFFFAOYSA-N 548.455 8.070 5 1 KKBF CC(C)=CC[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12C[C@@H]1CC[C@@H](C/C=C(\C)CO)C2(C)C)C(C)(C)O 255260082 PWASQOJWIJYLBJ-CEELLMHQSA-N 705.124 13.570 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@@H](O)c4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586901260 GLLOUKHEXZVTGG-SQJMNOBHSA-N 504.498 5.414 5 1 KKBF O=C1O/C(=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c2ccccc21 586907771 WSLXUKXWRSVMFC-LGJNPRDNSA-N 516.465 5.513 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c(C)c1C 586951193 QLMNBKZPLAVMPR-UHFFFAOYSA-N 521.646 6.669 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3Cc4cc(Cl)ccc4O3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587080375 MKFLEPCZUGNZBY-SANMLTNESA-N 524.916 6.175 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587201097 VRSFUCGEZBEKOU-IBGZPJMESA-N 536.563 7.123 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4ccccc4c3)c(C(=O)C(F)(F)F)c2c1 587620043 PMUWLUYOGXYZNA-UHFFFAOYSA-N 569.517 6.451 5 1 KKBF CCn1c2ccccc2c2cc(NC(=O)c3c(C)[nH]c4c([N+](=O)[O-])cc(S(=O)(=O)Nc5ccccc5OC)cc34)ccc21 587621232 SGUVJULMFLBFSS-UHFFFAOYSA-N 597.653 6.574 5 1 KKBF CCOc1ccc(-c2nn(C(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)c(=O)c3ccccc23)cc1OCC 587672722 YKXWMQXYQCQGNC-UHFFFAOYSA-N 580.684 8.421 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCc1ccc([N+](=O)[O-])cc1 587752297 QRDMDGFDWBLDSE-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF O=c1c2nnc3ccccc3c2ncn1C[C@@]1(c2ccc(Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962665947 RRSGJFZPROHRIZ-YTTGMZPUSA-N 530.031 5.750 5 1 KKBF C[C@@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962106 VWBOXCAKOOLKND-GOSISDBHSA-N 540.753 5.410 5 1 KKBF C[C@]1(Cn2c(=O)c(Cc3ccc(F)cc3)c3nc(-c4ccccc4)cc(-c4ccccc4)n32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229268 UBBHLFDKNBETER-BNANEBBXSA-N 926.914 9.258 5 1 KKBF Cc1ccc([C@@]2(CCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963233720 KIBTUQIMJQFLHD-PLGUFQJHSA-N 709.708 7.056 5 1 KKBF COc1c(OC[C@@H](O)CNC2CCCCCCC2)cc2oc3cc(OC[C@@H](O)CNC4CCCCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772598623 QRPSIFDFRNQUAM-PXLJZGITSA-N 777.056 8.562 5 1 KKBF COC(=O)C[C@H]1Oc2ccc(Cl)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@@]21[N+](=O)[O-] 1772652292 HDGNFHJQMVPYMD-LPANQVQLSA-N 625.077 6.285 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)[C@@](C)(O)C1 2356497331 KXMXJSVCINTGDB-SNZZJUGKSA-N 642.921 9.289 5 1 KKBF CC(C)=C[C@H]1C[C@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1cc(O)c1c(=O)c3cccc(O)c3oc21 2356504795 FZZGQDIWKXCOQI-DVBGFMBJSA-N 620.610 7.038 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356677645 HDJYITIIMLFASR-ZUBDYPCQSA-N 552.887 11.433 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356707015 YEWLELSMUHRXKD-KXQOOQHDSA-N 594.880 10.672 5 1 KKBF CCC(=O)N(C)[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356802288 SBDLCACXMABFME-HCBMCVMMSA-N 522.605 5.003 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]3[C@@H](CC[C@@H]1[C@]2(C)O)[C@H]1C[C@@H](O)[C@H]2C[C@@H](O)[C@@]4(CC[C@H](CCc5ccc6cc7ccccc7cc6c5)C4)C[C@@]24CC=C[C@@H]3[C@@H]14 2356812155 BSGIHDXWLGFDQL-LZSIXQQGSA-N 714.047 9.180 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OCc1ccccc1 2484059 OMHHJOOJYYTFHO-VWNXMTODSA-N 578.021 6.191 5 1 KKBF CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 26986251 NCHZWYVOXHDWLS-KEPSJGTLSA-N 654.855 5.337 5 1 KKBF O=C1CCCN1CC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27639919 PAWVANZCGXQVJZ-INKHBPHZSA-N 542.470 6.704 5 1 KKBF Cc1cc(C)cc(OC[C@H](O)CN(Cc2cc(Cl)cc(Cl)c2)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 45195914 JSMTUUPYPRYJMQ-HSZRJFAPSA-N 518.397 5.992 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84615365 HKTXFVWXZLHUBT-KXVFYNJYSA-N 716.780 6.174 5 1 KKBF Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2[N+](=O)[O-])cc1 96284670 SEJLGYUXKVEYIX-UHFFFAOYSA-N 671.772 6.779 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105177325 SRMMHUVNMGCVOE-UHFFFAOYSA-N 569.662 5.799 5 1 KKBF COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 142944771 JZTQQEFDYZBWAJ-MFMCTBQISA-N 550.571 6.735 5 1 KKBF CCCCC/C=C\CCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC/C=C\CCCCC 150561774 FLQLRTHFLXTOQR-OISCKDSMSA-O 787.137 12.356 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(-n2ccnc2)cc1 165286592 FIKFBZJHLSEODS-UHFFFAOYSA-N 862.409 8.173 5 1 KKBF C[N+](C)(C)C[C@H](c1c[nH]c2cc(Br)ccc12)c1c2cc[nH]c3ccnc(c4nc(CS(=O)(=O)O)oc14)c32 198957455 FBXRFLKYBKIWJQ-GOSISDBHSA-O 583.488 5.327 5 1 KKBF O=c1occ(-c2ccc(O)cc2[N+](=O)[O-])c2c1C=C/C(=C/C=C1/C=Cc3c(c(-c4ccc(O)cc4[N+](=O)[O-])coc3=O)O1)O2 216400790 RJHAVPXRQFPYCO-XBMAZEBWSA-N 596.460 5.434 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586953565 UWGWUKOEQZRCKE-LHEWISCISA-N 792.826 7.403 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055775 LXNNPCYTDYRTLC-JWQCQUIFSA-N 539.394 7.189 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(OC(F)(F)F)c(Br)cc4[nH]3)c-2cc1F 587173040 RLESRGVHRMANBL-UHFFFAOYSA-N 843.607 9.657 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587334936 IQXIVJYVPZOJAY-UHTDZVOQSA-N 731.562 7.786 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587547435 LLXPTKQASCNIMO-BVAGGSTKSA-N 539.487 7.173 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@H]3CCCCN3C)c3ccccc23)N1 587738542 PDBRJCPITRZTOI-OXNMKTKCSA-N 717.421 7.366 5 1 KKBF CN(C)c1[nH]c2cccc(Br)c2c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227750 FDXWJYZQNWTBHQ-YZNIXAGQSA-N 742.539 6.868 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154294 KBWSKNDPUWYLOL-ZCYQVOJMSA-N 573.480 5.029 5 1 KKBF O=[N+]([O-])c1cc2c(OCC[C@H]3CCCCN3)c(-c3ccc(-c4ccccc4)c(Cl)c3)c(O)nc2cc1Cl 29417354 VDQDGNRGFYPXKV-LJQANCHMSA-N 538.431 7.400 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82135994 SHUWPNNZVCSWTL-CALCHBBNSA-N 513.520 5.483 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCCCC4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 82174536 FCYZTFUYSSXCEU-UHFFFAOYSA-N 503.584 5.850 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85562682 VJSOACABTXELFU-MRCOSCMPSA-O 895.321 15.029 5 1 KKBF endogenous,in-man COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197953 NDDLTJYXDIINHD-UZUQRXQVSA-N 531.638 6.850 5 1 KKBF O=[N+]([O-])c1cccc([C@@H]([P@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)[P@@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)c1 299809071 XRCRSLIQUFTAOM-JLEUIBRBSA-N 728.412 10.763 5 1 KKBF c1ccc(C(SCCc2nc3c4cccnc4c4ncccc4c3[nH]2)(c2ccccc2)c2ccccc2)cc1 586970708 ORDYALJDFHHREB-UHFFFAOYSA-N 522.677 7.927 5 1 KKBF Cc1c(Br)ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172225 DJAFABMKVGLQEG-UHFFFAOYSA-N 773.638 9.067 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c5cccnc5c5ncccc5c4[nH]3)c-2cc1F 587172391 HPRFVNMRQIQLFX-UHFFFAOYSA-N 782.811 9.093 5 1 KKBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c1 587262330 PPDCXOBHSRJSAS-UHFFFAOYSA-N 502.424 5.811 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(OCc2ccccc2)c(I)c([N+](=O)[O-])c1 587568682 IMEYFZOZKAJOBR-HOFKKMOUSA-N 595.345 6.187 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573731 CQASGCREYTXKBC-IRPSRAIASA-N 511.486 5.383 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Cl)cc3[N+](=O)[O-])c2c1 587617691 IYIAWNSSHRKOJP-UHFFFAOYSA-N 516.919 5.423 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587745110 GINYRCPLLITHGZ-CLYVBNDRSA-N 535.417 5.876 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587748379 WRPWZXOXBYIFQM-BSNNYGBQSA-N 508.388 6.117 5 1 KKBF COc1cccc(-c2cc(O)cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c1 587931569 AUDDKHNWUBJLOO-UHFFFAOYSA-N 570.557 6.893 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943077 KSOSSCGNSGNWCX-ZXQXYEFESA-N 918.848 6.805 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215730 MXSFWQLOHWSGQT-UBOZLPQGSA-N 691.571 6.210 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c([N+](=O)[O-])c1 963417187 QMCOTCQTIQWENT-YZNIXAGQSA-N 591.576 5.896 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H]2CCCC[C@@H]2O)cc1OCc1ccccc1 2483987 ZUSLBXUKTPDRJA-GGAORHGYSA-N 587.585 5.266 5 1 KKBF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4209215 TXQRWFKHRHBNJY-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF COc1ccc(CN(CCN(C)CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 28244159 JFFGAZQGKHLJLH-UHFFFAOYSA-N 700.792 6.521 5 1 KKBF CC[N+]1(CC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)CCC2(CC1)NCCc1ccccc12 29325528 FLCSEULUIZGXOW-JRCYCQMLSA-N 663.754 7.945 5 1 KKBF C[N+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49783763 SMOUFAGGAGLPGE-ZJQUITJNSA-N 600.847 7.611 5 1 KKBF O=[N+]([O-])c1cn(C[C@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)c(Br)n1 66078752 KOVGIPBOZDHAER-INIZCTEOSA-N 507.118 6.097 5 1 KKBF Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc([N+](=O)[O-])c4ccccc34)nn2)cc1 66101079 OJHNBQYJGSLFIF-UHFFFAOYSA-N 591.580 6.551 5 1 KKBF O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Cl)cc1 96929729 RHGMVCSMXPXHBG-FQEVSTJZSA-N 506.877 5.851 5 1 KKBF COC(=O)c1ccc(CN2CCC(Nc3cc(Oc4c(C)cc(C)cc4C)ccc3[N+](=O)[O-])CC2)cc1 103230432 DTBJOKJVACAZND-UHFFFAOYSA-N 503.599 6.175 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105163275 UVMXMLRRVHMSON-XKEWOQQVSA-N 534.060 6.160 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190798 ZUDCRDARBYEURW-UHFFFAOYSA-N 578.437 7.490 5 1 KKBF COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(O)cc3ccn21 169321585 YFXYEHRPPNIWJS-UHFFFAOYSA-N 513.502 5.465 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c2c2c4c4c6c9c%12c4c4c2c%22c(c%15c%17%21)c%134)[C@@H]%20[C@@H]2c4c6c9c%12c(c4-%19)[C@H]%18[C@@H]4C%13=C%12C(=C8[C@@]%108C[N+](C)(C)C[C@]%138[C@H](C=%164)[C@@H]%11%14)[C@H]9[C@@H]7C5=C6[C@]23C1 169352156 FZJKQOLMUSCAPT-NPONZTKPSA-N 872.986 11.690 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c%22c4c7c4c9c(c%10%14)c7c%15c%18c%21c7c%224)[C@@]2(C1)[C@@H]%20[C@@H]1C2=C%19[C@@H]%17[C@@H]4C7=C2[C@@H]2[C@H]9C(=C5[C@@H]3[C@H]21)[C@]12C[N+](C)(C)C[C@]61[C@H]8[C@H]%11c1c-%12c(c7c9c12)[C@@H]4[C@H]%13%16 253803565 FSDQXCDUDGIUJZ-HTFANUFPSA-N 877.018 11.963 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587117097 DMFSEDCZRWYPND-HNNXBMFYSA-N 685.684 8.173 5 1 KKBF Cc1cc(N(C)Cc2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c([N+](=O)[O-])cc1F 587136548 GMQYWCNZVLJOFY-UHFFFAOYSA-N 537.495 5.375 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587160934 IOEWOEVRWAHELJ-RBBKRZOGSA-N 506.489 6.255 5 1 KKBF NC(=O)c1cc(N2CCC(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CC2)ccc1[N+](=O)[O-] 587263001 KCABBWVNIIGCPL-UHFFFAOYSA-N 619.590 5.236 5 1 KKBF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Oc1ccc([N+](=O)[O-])cn1 587577953 VADXNPZARZLJKX-SHQCIBLASA-N 500.463 5.589 5 1 KKBF Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587647646 LFDOSORFMNPEED-UHFFFAOYSA-N 581.497 6.339 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587709455 AEZVYGCTBBHFNP-KPWVOAKYSA-N 543.311 5.231 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(c3ccccc3-c3ccc(C4=CCc5c6ccccc6c(O)c6cccc4c56)c4cccc1c34)N(C)[C@H](C)C2 962558090 AJTNVIRUVDCGNP-DZDMYEBHSA-N 651.806 10.006 5 1 KKBF COc1cc2c(cc1OC)[C@](COc1ccc([N+](=O)[O-])cc1)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962631427 RIPOTYQYAMCPKI-QUGAMOGWSA-N 527.415 5.574 5 1 KKBF CCOc1ccc(NCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3cc(F)c(F)cc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963029212 BBSMYLLTEGJDPT-XQUWYEIYSA-N 719.741 8.278 5 1 KKBF O=C(O)CCCOc1ccc([N+](=O)[O-])c([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 963087774 BNPUNRQCXCEMHP-YBZKQSBQSA-N 642.708 7.231 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(C3OCCO3)c2)(c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228325 RMEWLAWUCBGGLG-FRQQJOPASA-N 764.143 7.460 5 1 KKBF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@]2(C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]43C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[C@@]1(C)C(=O)O 963229306 UKIZBOWNCWBFKP-MJHPJECLSA-N 988.144 10.948 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12c1cccc(Br)c1CCN2C 963281218 QOSBQYWDFOIIKM-RZLJKOCPSA-N 549.421 5.387 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1Br 4214251 NPMGBAXQVRJCHN-RPWUZVMVSA-N 548.434 5.705 5 1 KKBF O=[N+]([O-])c1ccc(OCc2nnc(CCCCCCCCc3nnc(COc4ccc([N+](=O)[O-])cc4)o3)o2)cc1 5923467 FVDZEYSFVSMQKD-UHFFFAOYSA-N 552.544 5.553 5 1 KKBF COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5OCc5ccccc5)c4)cc3c2cc1OC 49694525 ILENCXKPKNYBOS-UHFFFAOYSA-N 529.600 6.767 5 1 KKBF CO[C@@H](COCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)(O)OCC[N+](C)(C)C 49937581 ANWDRPJVOGBJMR-PMERELPUSA-O 684.657 7.776 5 1 KKBF Cc1ccc(Nc2nn(-c3ccc([N+](=O)[O-])cc3)c3nc(Nc4ccccc4)n(-c4ccccc4)c(=O)c23)cc1 95577888 ZWCHGKUKARVQOK-UHFFFAOYSA-N 529.560 6.275 5 1 KKBF CC(C)[C@@H]1C[C@H](O)[C@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 150560094 CSAXWNVQLFZOIN-ZMGIAKTHSA-N 876.929 17.746 5 1 KKBF CC1(C)Oc2cc(O)c3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 150628283 UOLYTWHGTVZMLC-ZVIFUFMWSA-N 688.726 5.563 5 1 KKBF CCc1c(O)c2c(=O)c3c(O)cc(O)c4c3c3c2c(c1O)c1c(O)c(C(C)C)c(O)c2c(=O)c5c(O)cc(O)c(c5c3c21)[C@@H]4c1ccc(O)cc1 154598712 CPDZMFXUTRYGFW-HXUWFJFHSA-N 684.653 6.732 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 163921919 DFRHEJWRGFMCHW-UHFFFAOYSA-N 749.957 7.879 5 1 KKBF CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)C4=C3NC(=Cc4[nH]c(c(C(C)=O)c4C)C=C(N2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 263620348 DHJJQDBRYIGLJP-JLNVOTLOSA-N 891.251 12.425 5 1 KKBF in-vitro Fc1ccccc1-c1nnc(SCc2nc3c4cccnc4c4ncccc4c3[nH]2)n1-c1ccccc1 587153076 KMXUTFJVJRKQHQ-UHFFFAOYSA-N 503.566 6.338 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(F)c(Br)n3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587155463 LZZPDCQGYNLFNC-UHFFFAOYSA-N 546.308 5.809 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587204907 USZYYCAOJKDBQI-HXUWFJFHSA-N 553.369 5.335 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587225645 UESSOPBDUMJLJO-WUFINQPMSA-N 699.562 5.115 5 1 KKBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587264964 QPVURFCWKTVUNF-WHEQGISXSA-N 542.346 5.255 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Br)c3)c([C@H](C)C(=O)O)c2c1 587618454 QQMRRMKJMOADTF-ZDUSSCGKSA-N 574.409 5.503 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(COc4ccc(C)cc4[N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587665463 PVECPOUUUSFTKX-UHFFFAOYSA-N 578.625 6.099 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587743829 BWFUMZYKTPOZET-ODCWNRFASA-N 515.379 6.016 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587746465 KARCSADOCYNKBU-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800122 AEJAMLDZAZPAOD-CSNRMVEQSA-N 806.777 9.617 5 1 KKBF O=C1CCC[C@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)[C@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 962647041 VPDDKKJLHCASBL-OIUQCLNLSA-N 563.576 5.808 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963185294 BJOXBAXQLAZFTG-HJPURHCSSA-N 581.887 6.055 5 1 KKBF Cc1ccc(-c2ccc(O[C@@H]3CN[C@H](C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)C3)cc2)cc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c2cc3[nH]c(c(CC(=O)O)c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4)[C@H](CCC(=O)OCC)[C@@H]3C 2356872885 ZBVQEWYTGAMURR-XUZZJYLKSA-N 580.729 7.443 5 1 KKBF O=[N+]([O-])c1cc(Cc2c(-c3ccc(OCCN4CCCC4)cc3)sc3ccccc23)ccc1OCCN1CCCC1 26567459 JXTMRIFQBHLMHK-UHFFFAOYSA-N 571.743 7.017 5 1 KKBF CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1cccc([N+](=O)[O-])c1 26987001 WDHZBVVWQWCYIS-GOQOSDJISA-N 654.855 5.337 5 1 KKBF CC1=NC(C)=C(C(=O)O[C@@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 29204271 XICJUBHECCAKFW-LIXYWLDBSA-N 579.650 5.325 5 1 KKBF O=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1cccc([N+](=O)[O-])c1 43078058 FRTJKJVWTAMZEL-UHFFFAOYSA-N 540.041 5.954 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82134513 OYWSXARSEYTPMH-CALCHBBNSA-N 513.520 5.483 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556919 RGCIWJSUIPUYAM-DSMUOFFXSA-O 751.019 10.680 5 1 KKBF endogenous,in-man C[C@H]1[C@@H](Nc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105176738 RFHRNKWWGSIOAZ-DWEPYNOVSA-N 517.605 5.646 5 1 KKBF CN(C)C(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)n2c(O)csc2=O)cc1 169729284 QFHREYXLYNYTFA-XMMPIXPASA-N 533.606 5.145 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](C)CC2(C)C 255199904 BIVIKXQHDMPIQD-WRTWPSMUSA-N 582.913 10.890 5 1 KKBF FC(F)(F)Oc1ccc(/C=C\c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587121969 HYVPFJOZFGTFBN-UITAMQMPSA-N 612.409 8.706 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Oc4ccc(F)cc4Br)nc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587161343 PVYMAHWEKBWFSX-UHFFFAOYSA-N 638.405 7.601 5 1 KKBF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCc1ccccc1 587205159 YTNLOZCSYLUAGO-NDEPHWFRSA-N 531.572 5.760 5 1 KKBF CCCc1c(O)ccc2c1O[C@](C)(c1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1[N+](=O)[O-])CC2=O 587473425 URLMNKKCCSAKGY-NDEPHWFRSA-N 525.602 5.191 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c1)CC2=O 587489736 DDHPLCBRAGPQTD-XMMPIXPASA-N 527.551 5.044 5 1 KKBF Nc1c([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587546747 KLXSMKZQHYOXSZ-LXFBAYGMSA-N 528.904 6.188 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)c2c1 587618444 QBCVLKGMKBUZQQ-UHFFFAOYSA-N 528.974 5.408 5 1 KKBF COC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620149 PWNFIUHQLJZWAD-UHFFFAOYSA-N 549.483 5.358 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1ccc(Br)cc1OCc1ccccc1 587939401 CBBSVSKSJIGEGK-UHFFFAOYSA-N 513.348 5.017 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@H]2Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)(c2ccccc2)c2ccc(OC)cc2)cc1 587942849 CMNTYXOXCWQHRB-HVZZUKLHSA-N 952.791 8.502 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1 587959105 JACPBGSIWFFRAE-RCHUDCCISA-N 502.746 10.724 5 1 KKBF O=C(O)[C@H]1CCC[C@@]2(CC1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963227567 QGYGOHIGFVEBSK-FAKYYNIPSA-N 631.594 5.329 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)[C@H]([C@H]3CC[C@H](c4ccc(Cl)cc4)CC3)C(=O)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241501 VBQXAQOTZMFXOJ-AFPMSHIHSA-N 842.257 8.722 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(-c3cc[nH]n3)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241506 VBTPPZGYBLMKEG-RBJSKKJNSA-N 637.561 5.542 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772571400 SJOBEKGTCCUNMS-LUYPYDKDSA-N 934.808 8.045 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCCSc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772580434 HGSDPHSGSOIXKQ-UHFFFAOYSA-N 706.846 7.775 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cccc(Br)c1)CC(=O)N3 1857756780 XWOMRFBXEMRBSL-INIZCTEOSA-N 522.395 6.264 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625706 VRVWUIMYYASGCX-RMUZACSGSA-N 716.780 6.174 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Br)c3)cc2[N+](=O)[O-])CC1 165407329 DBKAZDQBIPEOGV-UHFFFAOYSA-N 906.344 9.214 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@]1(C)C6=CC=C(C(=O)OC)[C@H]1C(=O)OC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 253691387 SYPZLMPHAXOBHY-JYACSJMKSA-N 690.797 6.048 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)cc2)nc1C(F)(F)F 587118130 KHSQMNOUWFKIEH-UHFFFAOYSA-N 534.214 6.183 5 1 KKBF C[C@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542515 HICGHLJVCNNEBM-MGPUTAFESA-N 511.701 5.058 5 1 KKBF CCOC(=O)c1cn(-c2c(-c3ccccc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c(C(=O)OCC)n1 587621320 TWTPVSFVKZMMIK-UHFFFAOYSA-N 633.639 5.092 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3Cl)c(=O)c3ccccc23)c(O)c1 587666983 FCVCYKKRAYJPNI-UHFFFAOYSA-N 620.087 5.967 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587936235 HHUSLTOZQCPROH-GBMMNGPISA-N 886.831 6.358 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(-c3ccccc3)n1)N(C)[C@H](C)C2 962635634 MBCMFQUVXIYYSX-GYCJOSAFSA-N 517.611 5.514 5 1 KKBF COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(c1ccc3c(ccc4ccccc43)c1)N(C)[C@H](C)C2 962645406 ZQGKONHOXNULQC-LBEKAKSKSA-N 507.552 6.652 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962713826 NOMOFDPLABDYKY-WEZIJMHWSA-N 626.660 6.109 5 1 KKBF Cc1nn(C)c(OCC(F)(F)F)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222650 ZOBVVHNOZAVHCK-OZXSUGGESA-N 697.579 5.541 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccccc4F)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857559332 BIACTGCIGQSQFQ-UHFFFAOYSA-N 522.524 5.215 5 1 KKBF COc1cc2c(c3c1OCO3)CCN(C)[C@H]2Cc1ccc(Oc2c(OC)c(OC)cc3c2cc2c4c(c(OC)c(OC)c(OC)c43)CCN2C)cc1 1857632928 KYNBDZXSXBHRGF-LJAQVGFWSA-N 708.808 7.330 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)C(C)=C[C@H](O)CC1(C)C 2356478797 SYNAJGXENWULAN-IIRRWZJPSA-N 584.885 9.518 5 1 KKBF CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)N(c1ccc([N+](=O)[O-])cn1)O3 2356835806 FYACXXKILCLQNE-UQYIAJFLSA-N 549.756 7.267 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccccc1F 4274990 CIXWAWVRHSOVGS-DQEYMECFSA-N 501.555 5.124 5 1 KKBF CC[C@H](C)CCCCCCCCCCCCC(=O)O[C@@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451315 YIJPZBLUEREMSE-ZEQRLZLVSA-N 520.714 8.813 5 1 KKBF biogenic COc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 27190488 DRLGFFIWUQKUBU-LVZFUZTISA-N 601.615 6.928 5 1 KKBF COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6oc(C)cc(=O)c6c(O)c5c4OC)c2c1)O[C@](C)(O)CC3=O 85550330 AMDZXTMMLFPGSD-YTTGMZPUSA-N 588.565 5.194 5 1 KKBF endogenous,in-man CC1=C([C@@H](C)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C([C@@H](C)O)=C3C 100235249 DWZDGMDDUHAIQA-WOJBJXKFSA-N 598.700 5.589 5 1 KKBF in-vitro CCN(CC)C(=O)[C@@H]1CCCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc12 103203477 OAYSJFKRZQXYJT-DEOSSOPVSA-N 543.502 6.004 5 1 KKBF C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175454 HJUVLMXEYZLPHU-FQWSXGTCSA-N 520.033 6.118 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(CC)Cc3cccc(C)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105176336 LEPSVOJYWVKIFX-UHFFFAOYSA-N 569.662 6.084 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C/CC(C)(C)OC 113979880 VAZQBTJCYODOSV-FLOSMPHISA-N 596.940 12.188 5 1 KKBF CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 137600723 BIWLELKAFXRPDE-BUUNGVGGSA-N 540.920 13.386 5 1 KKBF CO[C@@H]1/C=C/C=C(/C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-3c(c2=O)C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O 195454892 GRRRVBFXHGBGOJ-GPYWQGKWSA-N 698.611 5.516 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587109420 JKILHCNDTHTJGN-UHFFFAOYSA-N 510.881 5.535 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c12 587269116 GRIUKGBPGHBWDO-UHFFFAOYSA-N 555.488 5.901 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)CC1 587341271 YKMRIYAJYFYXAF-DHIFEGFHSA-N 577.609 5.771 5 1 KKBF COc1ccc(OC)c(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)F)c1 587617611 GPYCMERWBPMQDG-UHFFFAOYSA-N 579.509 5.315 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587675776 AXHWKVIXELOBMW-QKFKETGDSA-N 550.222 6.116 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)o1 587860320 QTERRBDVJYAZEY-UHFFFAOYSA-N 502.310 6.024 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587958194 BRHDYSFXJJPVME-RCHUDCCISA-N 526.519 9.088 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2coc3ccc(Cl)cc3c2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211045 ABXUJVDZJRFPEG-LITSAYRRSA-N 684.013 6.318 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(N[C@H](C(=O)O)Cc2c1cnc1ccccc21)c1cc(OCCCC(=O)O)ccc1-4 963222275 KMWLDHHMUTWWQS-JNERXHHJSA-N 784.821 8.111 5 1 KKBF Cc1ccc(CC[C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963227745 QYNCTLCEBNBZQD-PFZMGBJZSA-N 748.188 8.616 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Cl)cc2)(c2cc(F)c(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236074 MGCJDWPGHZIQBX-WLFXDIPCSA-N 746.050 7.832 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CC[C@H](c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963243042 YZFAVNNQWJIYMY-JCWDGSFKSA-N 703.626 7.651 5 1 KKBF Cc1cccc2c1[C@]1(CCCC[C@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853197 FQUHTAFNGOCKKE-FIAZIHOUSA-N 545.614 6.063 5 1 KKBF CN(C)Cc1ccc(CSCCNc2nnc(-c3cccs3)c(-c3cccs3)c2[N+](=O)[O-])o1 1772578686 FMDKBRZGISLHJQ-UHFFFAOYSA-N 501.659 5.842 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C 2356684781 XWCDDBQYPIYKQE-QOZRZDGHSA-N 552.887 11.288 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4055855 QKFXCUUFXIPRIF-XNMGPUDCSA-N 552.027 5.971 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4210991 KFNRGVXOJLWPMR-XTEPFMGCSA-N 584.025 5.123 5 1 KKBF CCOC(=O)C1=C(Cl)N=C(C)N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)[C@H]1c1ccccc1[N+](=O)[O-] 26474104 WAVBRYFJXCNMAJ-YTTGMZPUSA-N 641.124 7.376 5 1 KKBF CC(=O)OCc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCCN2)c1 29465072 UXTIHNPTGAMTGF-IBGZPJMESA-N 513.978 5.452 5 1 KKBF O=C(Nc1cccc([N+](=O)[O-])c1)N[C@H]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O 49733714 RXEYBUJREBXOGM-GGMBQGQOSA-N 579.657 6.013 5 1 KKBF COc1cc(N[C@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ncccc2c1 49744986 GOMHHOJCGUAUPA-HXUWFJFHSA-N 563.054 6.737 5 1 KKBF Cc1nn2c(SCC(=O)Nc3ccc(C4C5CC6CC(C5)CC4C6)cc3)nc3ccccc3c2nc1=O 73165511 ISPLDFNMSWXVCU-UHFFFAOYSA-N 511.651 5.217 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 84707945 JJMMYBRIFVMSPZ-RGVLZGJSSA-N 642.709 5.950 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 95910553 FJRIGPREPNIRNO-HBACESBPSA-N 602.900 8.569 5 1 KKBF biogenic,in-vitro CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C 102192429 AQUGAIXUCCPEFP-GYZMGTAESA-N 538.904 13.018 5 1 KKBF C[C@H]1[C@@H]2C[C@@H](C[C@H]1NC(=O)c1cnc(N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)nc1-c1ccc([N+](=O)[O-])cc1)C2(C)C 105175368 QJIYHMQPZUHOAF-UKKRDHPUSA-N 531.701 6.335 5 1 KKBF CCOCCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](C)OCCOCC)c(C)c4CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c3C 169346595 MQPJVTJRDGCRGX-MPQUPPDSSA-N 883.192 6.897 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)CCCCC(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253804874 HGBVZQKRTUOKIH-LFEKUPKBSA-N 989.213 8.278 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Cl)cc(Cl)c3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586975331 NAHRZUGWLZPTOI-UHFFFAOYSA-N 596.220 7.581 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c12 587012976 WYFAVTRKSPKXAJ-UHFFFAOYSA-N 525.815 7.268 5 1 KKBF O=C(O)c1cc2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587118944 SDADBYCITWLMEY-UHFFFAOYSA-N 613.346 6.065 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(=O)CC(=O)Nc3ccc(Cl)cc3)c2c1 587617300 CXLOXQBWONWKDS-UHFFFAOYSA-N 635.054 6.140 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587838907 DWUYCPKFRGORPW-SHACYNPGSA-N 565.417 5.205 5 1 KKBF CCOC(=O)CCCC[C@]1(c2ccc(OC)c([N+](=O)[O-])c2)NC2(CC2)Cc2ccc(Br)cc21 961614404 LANKWNIMDCUHEI-RUZDIDTESA-N 517.420 5.411 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CC[C@H](C[N+](=O)[O-])C2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719785 UPANVPNEYZLSFO-MBQDDUFRSA-N 604.654 5.075 5 1 KKBF COC(=O)Nc1ccc([C@]2(C)c3cc(O)ccc3C[C@@H](C(=O)OC)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1 963381300 UNLSXWUKJLZWTM-MFACQUFMSA-N 637.645 6.091 5 1 KKBF COC(=O)/C=C/Oc1ccc(OC)cc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-] 1772601061 GASPQXONSWHOKE-IUAKAWKVSA-N 685.527 6.466 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3c(F)cccc3Cl)c2c1 1857755842 PLZSAIRXVPERNR-AREMUKBSSA-N 530.452 6.341 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 2480732 OSFWMFPGPFHHLU-UHFFFAOYSA-N 547.873 6.407 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OCc1ccccc1 2484053 OMHHJOOJYYTFHO-ISKFKSNPSA-N 578.021 6.191 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccccc1F 4204677 ZSBGMFMWLUDLGU-ZCYQVOJMSA-N 511.937 5.237 5 1 KKBF O=C(CCN1CCCCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCCCC4)cc3nc2c1 13557560 KGEMXWJLGMFZFH-UHFFFAOYSA-N 543.756 6.577 5 1 KKBF O[C@@H](CNC1CCCCC1)COc1ccc(C(c2ccc(OC[C@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529178 JOALWWNFUFOTTQ-QNMGKCGVSA-N 686.937 8.497 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105112795 HAQYKLYUVVVMNE-UHFFFAOYSA-N 612.609 5.703 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 145050698 DJOWTWWHMWQATC-XWQDSZIKSA-N 602.900 8.713 5 1 KKBF C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N@@+]5([O-])CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 255196908 ASMIZSZGIOMPDZ-QWTWIPCSSA-N 584.764 6.119 5 1 KKBF C1=C[C@@H]([N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7([C@H]8C=CCCC8)CC8=CCO[C@@H]6[C@H]([C@@H]8C[C@H]47)[C@@H]25)C3)CCC1 299809781 WKNHOABWGWDQEH-CCNOPRNRSA-N 747.040 7.514 5 1 KKBF CC[N@@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1 473113181 HTSMDVRAOTZYSQ-NZCKGYRVSA-N 726.919 7.263 5 1 KKBF O=C(O)c1cc2[nH]c([C@](F)(Cl)C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587090576 RRNZCJONOZUSCK-JOCHJYFZSA-N 506.795 5.768 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Br)c3)c(C(=O)C(F)(F)F)c2c1 587617279 CRALFOLJHZJODP-UHFFFAOYSA-N 598.353 6.060 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(N)cc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663392 CKTJNZULURIIIR-UHFFFAOYSA-N 529.597 5.355 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587872695 RKXNRZHVCYGHOS-UHFFFAOYSA-N 516.938 5.440 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2 963219490 HQYAPQAJVXTXEW-HWDKCWQUSA-N 854.913 8.204 5 1 KKBF C[C@]1(c2cc(Br)cc(Br)c2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227703 QVSBZLWKCDNBEI-UKJJDJLKSA-N 768.371 6.840 5 1 KKBF O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1 1857557289 KWAVNUQBHZQUIG-UHFFFAOYSA-N 504.921 6.866 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1OCC(=O)O 1857620519 ICHUHMDHIGYOQI-UHFFFAOYSA-N 670.678 6.934 5 1 KKBF O=C1N(c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[C@H](c2cccc([N+](=O)[O-])c2)C12c1ccccc1Oc1ccccc12 1911585965 FHPLSFMQTOGGOZ-MGBGTMOVSA-N 698.740 5.377 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3[C@@H]4C=C[C@@]2(O[C@@H]2[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)O[C@](O)([C@H](O)C4)[C@]23O)[C@]2(CC[C@@H]3CC[C@@H]4CCc5cc(O)ccc5[C@]342)[C@@H]1O 2356466997 ZRMNJNFJDGJEOX-OENDEVKRSA-N 854.997 5.008 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 2356475495 FXEQZWHMONOEMA-MCEBTHADSA-N 887.219 13.068 5 1 KKBF CC[C@@H](C)CCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356660987 PDOUICUKTQRPHO-TZRJLEIASA-N 819.177 11.530 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356778221 PEXNTENPZQOUIE-LHGZDWSKSA-N 701.092 13.959 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273612 FPZBYENDJKGIHQ-DNQXCXABSA-N 553.534 5.841 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O 25991042 HXRWZSLAISRLOQ-UHFFFAOYSA-N 676.902 7.015 5 1 KKBF c1ccc2c(c1)cc1c3ccccc3nc(-c3ccc(-c4nc5ccccc5c5cc6ccccc6n45)cc3)n21 49049583 INBUSVRDNOOZKU-UHFFFAOYSA-N 510.600 8.929 5 1 KKBF CN(CCCNc1nc2ccccc2c2[nH]c3ccccc3c12)CCCNc1nc2ccccc2c2[nH]c3ccccc3c12 49757180 KSPMNARLPDCIMO-UHFFFAOYSA-N 577.736 8.288 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 102192452 PWAYOKPSDOKFKY-HZEQCKEBSA-N 582.822 6.728 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 150346743 UXOKIKTXYVUMOP-KJRRGFDCSA-N 718.716 6.566 5 1 KKBF O=[N+]([O-])c1ccc(NCCCCCCCCCCOc2cccc3c2CCC[C@H]3CCCN2CCN(C3CCCCC3)CC2)c2nonc12 169336995 QDYKZGMVHOKXKD-HKBQPEDESA-N 674.931 8.893 5 1 KKBF C[C@@H]1CCCC[N@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3C)ccc1-2 253635804 CXZOGLKSWHZXDY-NGACFLBFSA-P 546.756 5.593 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCc1ccncc1)[C@@H](CCC(=O)OC)[C@@H]3C 299871766 ZEZRODLPRTWHIN-OUTSHDOLSA-N 714.867 7.796 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(Br)cnc3NCc3ccccc3)[nH]c12 586999982 HYIMZASTTGEXNV-UHFFFAOYSA-N 503.154 5.670 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cnc4ccc(C(F)(F)F)cc4c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587112668 PTZNNLYPXVPQSL-UHFFFAOYSA-N 567.479 7.079 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(O)c5c6c(O)cc(O)c7c(=O)c8c(O)cc(CO)c9c%10c(C)cc(O)c1c%10c(c45)c(c76)c89)[C@@H](C2)C3=O 587448248 BLLLUCGYJBCNSV-RQPTYKHJSA-N 680.621 5.889 5 1 KKBF CCOC(=O)C(=O)c1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617341 DIDPYBIYNJPLMA-UHFFFAOYSA-N 602.419 5.061 5 1 KKBF Cc1cc(OCc2cccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2)ccc1[N+](=O)[O-] 587657009 PTAQKASPHNRGHT-UHFFFAOYSA-N 527.483 5.826 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCc1ccc([N+](=O)[O-])cc1 587750358 HVOIAENYCFDDKK-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF CCC[C@@H](CC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781435 JIVULNRUSPZURX-DEOSSOPVSA-N 644.724 8.207 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](CCC(=O)OC)[C@@H]3C 587801964 JDKDBTNEZGJLTP-GWTIXSBTSA-N 762.768 9.991 5 1 KKBF COc1cccc(CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587929974 BKYPFTDWUHUJHH-UHFFFAOYSA-N 506.514 5.639 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12 963156331 ZWEWMGALSNGOHT-VODUFSKNSA-N 550.633 5.640 5 1 KKBF CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c3ccccc3-c3ccccc31)N2C 963212111 CRLVZFVTFUEOIX-RWOLYGEMSA-N 801.806 5.167 5 1 KKBF COc1ccc([C@@]2(c3ccccc3C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1F 963220685 IKNVDKLYAFSBSZ-RUCSKDCOSA-N 749.660 6.607 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2ccccc2Br)cc1 4044065 AERQLKGCBJYAOL-LADGPHEKSA-N 557.832 5.485 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105163281 LEANGWGKMYGKOX-RHYIPFRBSA-N 513.642 5.815 5 1 KKBF O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O 169308511 NDIIAIKTUPHSPP-UHFFFAOYSA-N 501.517 6.164 5 1 KKBF O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCCC5)cc4)nc3c2n1 198504246 SVXMTKHVKFOUQU-UHFFFAOYSA-N 672.830 7.017 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5[C@@H](C)SC[C@H](N)C(=O)O)C(C)=C4[C@H](C)SC[C@H](N)C(=O)O)c(C)c3CCC(=O)O 238772593 JDPDOXHWPOFIRV-HRHCJDDBSA-N 804.992 6.415 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 299818809 AIHHSLLQSRUQIA-ISLYRVAYSA-N 599.724 6.924 5 1 KKBF CCN(CC)[N+](=O)NOc1cc(NCCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] 377845945 CJCIQNHVLBKLBW-REPUDWGDSA-N 988.166 6.196 5 1 KKBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587216526 DHSHYMVBHXVOSV-QGZVFWFLSA-N 533.379 5.323 5 1 KKBF O=C(Nc1cccc(Cc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587243358 CQHHTVJAEDMNTB-UHFFFAOYSA-N 508.509 6.562 5 1 KKBF COc1cc2c3c(c1)O[C@@](c1ccc(Br)cc1)(c1oc4cc([N+](=O)[O-])ccc4c1N)[C@@H](C2)C3=O 587417163 JMJMXIGOXAIKBI-AVRWGWEMSA-N 521.323 5.386 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)C(F)(F)F)c2c1 587618390 PFDFNSJTXHATPK-UHFFFAOYSA-N 519.457 5.298 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587943011 HWWGVFLRUSKQRQ-BDINULGYSA-N 918.848 6.591 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943251 SCXFWOAVAUUFAR-AIQRETLKSA-N 918.848 6.591 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069867 NYTQKXXVJXMQSW-QTTYHGQESA-N 983.469 14.650 5 1 KKBF in-vitro CC(C)(C)OC(=O)N1[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963062796 HCARTGJWOZLJTK-ZEZDXWPOSA-N 619.602 5.667 5 1 KKBF O=C(O[C@@H]1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857577637 GKJRPEMFRSGOMK-ILPZACCBSA-N 524.603 5.726 5 1 KKBF CC(C=C=C1C(C)(C)CC[C@H](O)[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2[C@H](C[C@@H](O)CC2(C)C)O1 2356640131 PVEQEACTAZYHGN-HCAIZMNOSA-N 586.857 8.328 5 1 KKBF CC(C)=CC[C@H]1CC=C(C)[C@@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 2356704943 NTGKQTNJZISUML-COZYGUBDSA-N 673.126 15.482 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053118 UWXNYYRLMNLYLN-UNMCSNQZSA-N 519.863 5.555 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(Cl)cc1 28654293 ODRIMDQFQNHJQO-FTJBHMTQSA-N 560.459 7.097 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)[C@@](C)(O)CCC=C(C)C 40164404 BMVRDJXDSMPZGO-CXQCWIQFSA-N 570.902 11.104 5 1 KKBF endogenous,in-man COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 72119810 LOSSUDVGUBSCBP-UHFFFAOYSA-N 687.700 7.292 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563717 SDGZGUSWMKBVSK-JQMGMGLJSA-O 883.225 13.685 5 1 KKBF endogenous,in-man CCCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC 95537945 JUGNWHXPPPKKAL-WDYNHAJCSA-N 775.878 5.518 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038323 QRTYQIMZEUUFDK-UHFFFAOYSA-N 540.470 7.937 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048289 GQZPPHHJTVHTLE-PKOBYXMFSA-N 557.389 7.423 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587179699 HJWVJCZBYHURQL-MGBGTMOVSA-N 827.460 9.607 5 1 KKBF C[C@@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550189 VDHWWAHYPYBMSW-WNSKOXEYSA-N 504.278 5.255 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587578308 VWTNVVNOSLVWBP-JOMNFKBKSA-N 533.540 5.759 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587601389 DCWJGLGMIIOCOH-WYSKCGSCSA-N 668.704 10.433 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1 587615469 XMIIZZWEZOVJSR-SHQCIBLASA-N 519.962 6.949 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c2c1 587621236 QUNPUMKDZSIQMX-URLMMPGGSA-N 656.629 5.652 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)/C(=C/c3ccccc3[N+](=O)[O-])NC(C)=O)c(=O)c3ccccc23)c(O)c1 587664107 XGPJGVRQTWQDGU-RRAHZORUSA-N 597.672 5.901 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(Cn4cc(Br)c([N+](=O)[O-])n4)c3)c(=O)c3ccccc23)c(O)c1 587664323 AVEAWKJJXIWHEE-UHFFFAOYSA-N 617.460 5.219 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC(=O)[C@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587711447 KKGLDZPYNVOGDY-PHHMQTKSSA-N 543.311 5.497 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587747182 MYVUZTMZRODHOZ-DXPJPUQTSA-N 513.407 7.344 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800289 AYSHELTXUJKREJ-HIKRACPXSA-N 806.777 9.617 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587937860 ZJSZRVKYEFJQDD-YBQCCVQYSA-N 902.830 5.114 5 1 KKBF CC(C)CCCCCCCCCCCCCCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1 587956770 AKBWRQCUUPSOBV-UHFFFAOYSA-N 500.775 10.099 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2csc(-c3ccsc3)n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222580 LBUPXJUBAFMELI-BDYUSTAISA-N 670.681 6.743 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C(N(C)C)=N1 26484769 NIHLNHYHDNICJK-DHUJRADRSA-N 663.775 7.087 5 1 KKBF CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1 26735760 CPNQDPLKZHXMSB-PGUFJCEWSA-N 679.862 6.090 5 1 KKBF CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2ccc(Cl)cc2)=C(C)N1 27551338 SLINLTALMDEVCH-UHFFFAOYSA-N 537.403 6.414 5 1 KKBF CCN(CC)CCn1nc2c3c(OC)cccc3sc3c(NC(=O)CNC(=O)OC(C)(C)C)ccc1c32 29322997 GGEMHOWOXTVPQU-UHFFFAOYSA-N 525.675 5.218 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393958 FGQOCEAKCJKFRT-DHIUTWEWSA-N 522.627 6.445 5 1 KKBF CC[C@@H]1CCCCN1CCC(=O)Nc1ccc2c(=O)c3ccc(NC(=O)CCN4CCCC[C@H]4CC)cc3[nH]c2c1 58511359 GJXFTFVATBYQAI-CLJLJLNGSA-N 559.755 5.868 5 1 KKBF O=[N+]([O-])c1cn(C[C@H](OCc2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)c(Br)n1 66078645 GBWHEWOPYHFWNC-INIZCTEOSA-N 505.583 6.472 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 72179008 AVFKEKFMIQJECL-HSZRJFAPSA-N 539.842 7.490 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85590361 HPSRKNJYXDLBIH-JBRXIROJSA-O 853.284 14.722 5 1 KKBF endogenous,in-man COc1ccc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191475 QCIYZRMJIFTGFM-UHFFFAOYSA-N 578.481 7.812 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 138343438 SZCBXWMUOPQSOX-NQGFKDNUSA-N 600.884 8.970 5 1 KKBF C[N+]1([O-])CCN(c2ccc(C(=O)Nc3n[nH]c4cc(OCCOCc5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1 144434156 GTHMLHGDEWZDBE-UHFFFAOYSA-N 569.584 5.194 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(-c2ccncc2)c1 165272354 GHCRUXUJIZLSSS-UHFFFAOYSA-N 902.474 8.345 5 1 KKBF CC(C)=CCC/C(C)=C\C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 255191757 ABTRFGSPYXCGMR-RWMXZFTPSA-N 552.887 11.743 5 1 KKBF CC(/C=C\CC(C)(C)O)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C/CC(C)(C)O 255220040 IQIARCSIQXDGQJ-ZDZUHDRUSA-N 568.886 10.880 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@H](O)C1 257443697 IFYMEZNJCAQUME-ZPBLORDDSA-N 584.885 9.759 5 1 KKBF endogenous,in-man O=C(c1ccc(OCCN2CCOCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299857858 DEJONHSBCOJCNX-SVBGJNGRSA-N 618.690 5.081 5 1 KKBF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@H](C)c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)N2 587031789 POPGEURAWLADRV-RNSPVEPZSA-N 624.700 6.972 5 1 KKBF COC(=O)c1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c(F)c1Nc1ccccc1 587037940 OEHZZPZNCCTFKE-UHFFFAOYSA-N 571.615 7.568 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1cc(OCCCN)ccc1-4 587580556 SCHTVXAUNFYROB-GYVSRGDGSA-N 740.812 8.251 5 1 KKBF COC(=O)C(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618496 SRUJAFPJWOUTRC-UHFFFAOYSA-N 578.386 5.215 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587745146 GMQZFBADSZPZMO-QWXGXRTQSA-N 535.369 6.492 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3ccccc3N(C)c3cc4c(=O)c5ccccc5n(C)c4cc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681102 SXSKWUUDUHCZCU-LDLOPFEMSA-N 675.707 7.799 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cc(Br)ccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683211 ZLULUOFABPYJMQ-QHCPKHFHSA-N 565.342 6.181 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(Br)cc1)c1oc2cc([N+](=O)[O-])ccc2c1N 963070388 UKPRQVSHJYWMAT-HHHXNRCGSA-N 545.393 5.680 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)Nc3c(Cl)cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215372 BDDQFDRNKQPGFN-BNHRFMORSA-N 656.991 5.318 5 1 KKBF COc1cnc(-n2cnc(C)n2)c2[nH]cc([C@@]3(C(=O)N4CCN(C(=O)c5ccccc5)CC4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c12 963226688 PDFSDZZGQXHAME-RLFKZRTMSA-N 948.906 5.471 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2ccccc2CN2CCCCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227654 QOPRLPMNUCSUGW-AINMFIOTSA-N 820.896 8.212 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(CN3CCOCC3)c2)(C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242179 XAAVHUZBBJBHNY-ROUMXBAISA-N 734.762 6.345 5 1 KKBF O=c1cc(-c2nn([C@@H](Nc3ccc(-c4ccc(N[C@H](c5ccc([N+](=O)[O-])cc5)n5nc(-c6cc7ccccc7oc6=O)oc5=S)cc4)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857552223 PXWADJFLOZBBAZ-QAZBPYKKSA-N 942.948 11.073 5 1 KKBF O=C(O[C@@H]1C[N+]2(CCCc3ccc(Br)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857592155 OQPFNGUGJOSTMX-WAVDKVAFSA-N 535.502 5.470 5 1 KKBF C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccc(F)cc1 49898571 FJKQCZAIQHRDHC-KNXHFOKOSA-N 695.836 5.819 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1 73165926 YXJHGLMJLQLKDJ-WVOWOTBHSA-N 517.759 6.387 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)s1 73198317 ZWWLMIKJYWWBIC-VOBQZIQPSA-N 517.451 6.867 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1[C@H](C(C)(C)O)CC[C@@]1(C)O 85930284 VDFVQEJGOSCZNZ-YKWPPURLSA-N 570.902 10.793 5 1 KKBF endogenous,in-man COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)CCS(=O)(=O)c4ccccc4)cc2NC3=O)ccc1[N+](=O)[O-] 89469106 CLOYRTKXLMNDBN-UHFFFAOYSA-N 572.599 5.382 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)C[C@H]3C=C(C)C[C@@H]4C3)nn1)CC2 95535703 KMVDTWJIMOFUSQ-VGUANEQNSA-N 776.382 9.264 5 1 KKBF O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95606488 HVTBZUQKADIORL-ZEJZBGNUSA-N 772.781 8.556 5 1 KKBF O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95606496 ONZRAJQXKRJQEB-DCZZXQDDSA-N 780.760 8.539 5 1 KKBF O=C(N[C@H]1CC[N@+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 261094928 FDUXETILSFJQIF-SJZUFTPWSA-N 709.731 8.395 5 1 KKBF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c(Cl)cc12 587078477 SAMNEEKRJZHQSG-JTQLQIEISA-N 506.740 6.086 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc([N+](=O)[O-])c1 587135664 LSFIQKQNYYDOEZ-UHFFFAOYSA-N 589.566 6.176 5 1 KKBF O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587269353 LVADCMOTZNTHTL-UHFFFAOYSA-N 551.467 5.145 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3ccc(Cl)c(Cl)c3)c2c1 587618418 PNHQTCLLTHDCFO-UHFFFAOYSA-N 520.394 6.092 5 1 KKBF COc1cccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2OC(=O)c2cc(C3CC3)nc3onc(C)c23)c1 587621081 ONDZELFAPPYVNT-UHFFFAOYSA-N 669.672 6.502 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748206 STDSDGCGAGAADD-AKJBCIBTSA-N 554.416 6.148 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943345 XLSWPVRPURYMKU-UHDYMFCXSA-N 934.847 5.776 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1cc(OCCCN)ccc1-4 962636663 OHARYSKJMSXJAN-QNRGTEOSSA-N 762.954 8.679 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCC(CO)CC2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963088624 DJHNARRSSSHZIE-ZESVVUHVSA-N 653.779 7.196 5 1 KKBF CC(C)(C)[C@@]1(CSc2nc(O)cc(-c3ccccc3)n2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222642 LJRHYHVXCJHSSC-FSDHKBRXSA-N 777.812 7.665 5 1 KKBF COc1ccc2c(c1)[C@@H](c1ccc(OC)c(Cn3ccc([N+](=O)[O-])n3)c1)N(Cc1ccc(F)cc1)CC2 963303491 PYDWLRRQTWPIHI-MUUNZHRXSA-N 502.546 5.144 5 1 KKBF COc1c(O)cc2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC[C@](C)(O)CCC=C(C)C 1857560553 KDYXEDOVSLFEPJ-UUWRZZSWSA-N 564.719 7.519 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=C1C=C(CC[C@@H]2C(C)=C[C@H](O)CC2(C)C)C(=O)O1 2356566635 OIYDWWVQMPRJQY-QNTLFUKKSA-N 598.868 9.492 5 1 KKBF COC[C@]1(C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@H]1O 2356699230 KGVVZROPTQETMM-OXNRLPIFSA-N 745.054 9.192 5 1 KKBF C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cc(Br)ccc1[N+](=O)[O-] 26169867 WLFZVEXWGPAOSU-CIAFOILYSA-N 613.259 5.773 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)[C@@H]4C[C@@H]4c4ccccc4)ccc3n(C)c12 26270896 MRBDAYJSWXPYIF-YIXXDRMTSA-N 520.633 5.189 5 1 KKBF CCCCCC(=O)CCCCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC 28231894 HIIKQTFNFSAFPI-AREMUKBSSA-O 524.700 5.908 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 100202914 OFNSUWBAQRCHAV-SZYTUFQFSA-N 584.885 9.759 5 1 KKBF in-vitro COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 102162104 HOLXEMWCEUXOHZ-VWLOTQADSA-N 595.677 6.974 5 1 KKBF COc1ccc([C@H]2S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 103217182 DKUYJXVSQRAVNE-ZHGFHMGHSA-N 537.597 6.231 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163937667 RSSDWELHKDUOJO-UHFFFAOYSA-N 648.764 6.706 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195497957 VRVWUIMYYASGCX-CAIGAPMQSA-N 716.780 6.174 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 255222273 KBPHJBAIARWVSC-HPIWMWCCSA-N 568.886 10.403 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 299825614 MWPKBYPHINXLGS-ISLYRVAYSA-N 599.724 6.924 5 1 KKBF Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1 299839218 RYXSQFQJAOQSNC-BYHIWNHZSA-N 541.743 7.656 5 1 KKBF CCCc1sc(N)nc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587013662 WKEMHJDHTIEZJK-UHFFFAOYSA-N 512.547 5.503 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587711797 IIIOYESMCNQRMA-VERVWZFWSA-N 525.296 6.931 5 1 KKBF COc1ccc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cc1 587934451 AIUKSTXVOFVZIA-UHFFFAOYSA-N 554.558 7.188 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1 587959114 JACPBGSIWFFRAE-XSCOUVMYSA-N 502.746 10.724 5 1 KKBF CC1(C)CC2=C([C@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962648911 YXMONDXVASVILS-OCXMCSCYSA-N 597.763 7.890 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@]31CC(C)(C)CC2=C1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N2 963047853 QBMWRNMRVBNJAK-LXANVCGNSA-N 582.104 7.499 5 1 KKBF CCOc1cc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963109803 PZFGRNZQUGSZDM-AVRWGWEMSA-N 572.387 6.706 5 1 KKBF COc1ccccc1[C@@]1(c2cccc(CN3CCC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963235942 MDMODJYBDPMZDL-ZMEFLVBSSA-N 756.768 6.975 5 1 KKBF CCc1nocc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236942 NJSYRPLGPOYCJU-AZGAKELHSA-N 600.540 5.109 5 1 KKBF CCCCCC[C@@]1(c2cccs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239345 QCZWSCWOLWJJCR-JADSYQMUSA-N 671.728 7.745 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cc([N+](=O)[O-])ccc1N)(c1ccccc1Cl)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797403 YFXGKEFLUZMNBL-MGBGTMOVSA-N 611.054 5.888 5 1 KKBF O=c1cc(-c2nn([C@H](Nc3ccc(N[C@@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857600321 AMDWOVGTJFDXNB-PQQNNWGCSA-N 866.850 9.406 5 1 KKBF O=C(NCc1ccco1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857772487 DXPLGRUQCBEFHL-SANMLTNESA-N 513.575 5.888 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)CC[C@@H]2[C@]34O)[C@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@H]1O 2356355411 UHOCDVOVYVFBGT-UVMJBMMMSA-N 847.018 5.839 5 1 KKBF CC(C)=C[C@H](O)CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C[C@@H](O)C=C(C)C 2356707153 ZYTNXYQYKBORNX-ZAQUEYBZSA-N 568.886 10.880 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@@H](O)C1(C)C 2356748451 GYEGVAXVPNDOLO-XEZIGOATSA-N 584.885 9.518 5 1 KKBF CC1=C(CCOC(=O)C2=CC2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(CCOC(=O)C1=CC1)c3C 27101403 BVEOSMIZFYTGKJ-UHFFFAOYSA-N 730.818 7.354 5 1 KKBF O=C(c1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 28124777 NFNGJIUIEGWWCL-UHFFFAOYSA-N 579.634 6.081 5 1 KKBF O=C(Nc1ccccc1)N(C[C@H]1CCC[C@@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 49938383 AEZJPJAVMUUMLW-HJIQQCSTSA-N 691.829 7.246 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)CCC1 85491600 CMOLUFWHADIFGS-WZIUPQIASA-N 568.886 10.788 5 1 KKBF biogenic,in-vitro COc1ccc(CNc2nc(NC[C@@H](C)O)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccc([N+](=O)[O-])cc4)nc23)cc1OC 95547898 SPKWYHYWJKTONC-YADHBBJMSA-N 772.820 5.428 5 1 KKBF CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12 103174773 QRVNAPDGSFPNQU-FQEVSTJZSA-N 608.371 6.377 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(F)c(Cl)c4)o3)C2)cc1OC 103179630 OEUBFAOUJWRYHM-VWLOTQADSA-N 605.047 8.144 5 1 KKBF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCNc3ccc([N+](=O)[O-])cc3)[C@H]21 103224903 SQLBBVPFLWCHOK-GJJQDPDKSA-N 565.714 8.170 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCCc3ccc(Cl)cc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105199044 KXRWKWANGLCHMH-UHFFFAOYSA-N 582.900 8.457 5 1 KKBF O=C(c1ccc2oc3ccc(C(=O)N(C4CCCCC4)C4CCCCC4)cc3c(=O)c2c1)N(C1CCCCC1)C1CCCCC1 169315480 OCKWPBFWZJCVLZ-UHFFFAOYSA-N 610.839 9.161 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCC[C@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@@H]5[C@@H]4[C@@H]3[C@H]12)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627585 ZYSMCDLVOGTSMX-HUQXJRRCSA-O 787.096 9.538 5 1 KKBF COc1cc2c(c3oc4ccccc4/c(=N\O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195436821 OMCVPGKULQGQIO-RKSUSDBNSA-N 717.768 5.795 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238735739 FXEQZWHMONOEMA-NCAMWZLISA-N 887.219 13.068 5 1 KKBF C[N@@+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3nc(O)ccc23)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12 261175297 URXYIXJBDQHQKL-XBDDOYJUSA-O 722.950 5.729 5 1 KKBF Cc1cc2[nH]c([C@H](Cc3ccc(OC(C)(C)C)cc3)N(C)C(=O)OCc3ccccc3)nc2cc1[N+](=O)[O-] 587199639 KJSMWDLOVFQQAB-SANMLTNESA-N 516.598 6.509 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(Br)cc1)(c1oc3cc([N+](=O)[O-])ccc3c1N)O2 587371290 JWZPPLAQBQSQHQ-DEOSSOPVSA-N 508.328 5.485 5 1 KKBF CCCCCn1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccccc2Cl)c2ccccc21 587617294 CVODXDYUUZWIES-UHFFFAOYSA-N 643.165 9.018 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccccc3Br)c2c1 587619316 RRGJILJNOYSNDL-UHFFFAOYSA-N 559.398 5.209 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587866275 IJOBCRPZRILGOO-UHFFFAOYSA-N 566.945 6.319 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069854 HHINJQKIQDURLW-GNGJNTIJSA-N 927.361 13.089 5 1 KKBF in-vitro O=C1c2ccccc2[C@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2c([N+](=O)[O-])ccc(O)c21 963014242 RTWDCMDSOOZQKC-NRUKRWIHSA-N 593.979 5.423 5 1 KKBF CC(C)(C)c1ccc(NCC[C@]2(c3ccc(Cl)c(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963215444 BGLOWZJUQNYLRG-BIMBCEMMSA-N 825.702 9.819 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O 2356652799 QOXCNWZDKKXAOL-KSGGOTBWSA-N 636.914 6.879 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356735436 YBUVIHJIZVAODP-UHFFFAOYSA-N 574.934 11.552 5 1 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158662020 LSGFMRYMOXYROI-ZAQUEYBZSA-N 788.987 6.265 5 3 KKBF CC(C)C[C@@H](NC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 5837631 GOCMQBVTHPTLRD-ATIYNZHBSA-N 505.640 5.715 5 1 KKBF O=C(O)C1CCN(c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 27864933 PPIDVDHODXKLNG-UHFFFAOYSA-N 589.493 5.288 5 1 KKBF O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O 28867399 PUMZAHUMSPAOMO-NDEPHWFRSA-N 614.033 5.696 5 1 KKBF O=Cc1c2nc(c(-c3cccc(Br)c3)c3ccc(cc4nc(c(-c5cccc(Br)c5)c5ccc1[nH]5)C=C4)[nH]3)C=C2 96914190 PQBNTEDBTHPOOJ-UHFFFAOYSA-N 648.358 9.327 5 1 KKBF Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc23)cc1 473124842 XIGWXYBEEUFBQB-JGCGQSQUSA-N 600.700 7.761 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cccc(OCc3ccccc3)c2[nH]1 586948143 FFWSLZPAEMKOEA-UHFFFAOYSA-N 514.563 5.826 5 1 KKBF Cc1csc([C@@](O)(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C(F)(F)F)n1 587094213 NBTHEKHMMZOXDW-MHZLTWQESA-N 581.528 5.602 5 1 KKBF COCCOc1ccc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1[N+](=O)[O-] 587266411 WIQLJKQHUZQOPL-UHFFFAOYSA-N 500.433 5.434 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587373289 IGRPVKKWQSBDPR-WNJJXGMVSA-N 545.544 6.162 5 1 KKBF Cc1ccc(Oc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc3n2C)c([N+](=O)[O-])c1 587575336 JIFNZFGNKGHRCW-LITSAYRRSA-N 522.513 6.596 5 1 KKBF CC(C)(C)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587576971 QKJXZTQQRFGFOH-WNJJXGMVSA-N 511.530 7.093 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CSc3ccc(F)cc3)c2c1 587621540 VLYWJTZDPPEIFL-UHFFFAOYSA-N 501.561 5.625 5 1 KKBF O=C(c1cc([N+](=O)[O-])ccc1OCc1ccccc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587655778 AQDVDWXCQULQSO-UHFFFAOYSA-N 513.456 5.517 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587662589 NEKOPGOREDNWLR-UHFFFAOYSA-N 599.566 7.000 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587719622 QESBTNOQYBOEAT-RKFFSXRUSA-N 503.299 5.624 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587748351 UQXZLBAYOFHWGQ-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847983 VSGZDBDJYXXAAI-YTEVENLXSA-N 507.812 6.925 5 1 KKBF C[C@@]1(c2ccc3ccc4ccccc4c3c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079398 KLDYVZQRFIQUHY-GVBTYHKLSA-N 775.794 10.213 5 1 KKBF CCOC(=O)c1ccc(NC(=O)COc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2OC)cc1 963227481 CIFQBBYTLKMKDN-MLZZNZMKSA-N 832.775 6.761 5 1 KKBF COc1cccc([C@@]2(c3cccc(CN4CCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228548 SRMMKBJBGZSDCO-MVNOZWHVSA-N 756.768 6.975 5 1 KKBF C[C@@]1(C2=Cc3ccccc3OC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240868 SKHFZLTWVQMSLP-JADSYQMUSA-N 649.612 6.160 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356615842 NBZANZVJRKXVBH-BCRBLDSWSA-N 552.887 11.433 5 1 KKBF C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc2C=C4)C=C3)c1 27518767 MXPMPNHVKJHCBI-UHFFFAOYSA-N 678.844 6.622 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 49777142 LVHYHPPSQCHATE-UHFFFAOYSA-N 544.692 7.296 5 1 KKBF CCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(/C=C/c4ccc([N+](=O)[O-])cc4)c3n(CCCc3ccccc3)c2c1 49881772 OGVJKBSIEQHDFC-PTGBLXJZSA-N 596.751 9.021 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1NCCc3cc(O)c4oc5c6c(cc(OC)c5ooc4c31)CCN(C)[C@H]6C2 71692488 JDYVOSPQSXHMKP-RPBOFIJWSA-N 594.664 6.926 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1 85727069 OFNSUWBAQRCHAV-GRBRRZBGSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 95613287 MHXBCXIPENANJY-LJAQVGFWSA-N 622.788 5.902 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4cccc(Cl)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198234 KMYJGCTZCFUXAZ-UHFFFAOYSA-N 530.009 7.116 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)c1=O)c(CC)c5C)C([C@H](C)OCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC 253634000 LZOOUQTXCPEDBB-KMDNEMHUSA-N 721.943 8.774 5 1 KKBF CC[C@@H]1C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C[C@H]7CC)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299831096 XVLDELMYWDBFCC-JNBOQQQKSA-N 586.868 6.578 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1 473116731 XRMMDZSSROXOHT-YWPUXERESA-N 706.929 7.123 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cccc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200773 NZNIEIKSNYVQSU-UKPGIYTDSA-N 562.626 6.998 5 1 KKBF CN1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587590877 ZVKATOMDOHMYNH-MFACQUFMSA-N 552.586 6.384 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-n3c(Cl)nc4ccccc43)c2c1 587617726 JMRJNDWNIZGUAV-UHFFFAOYSA-N 574.018 6.545 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(Cc3ccccc3Br)c2c1 587619752 UWRWLGRRYQDHCU-UHFFFAOYSA-N 572.481 6.536 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587694826 AOHYUQHEDMZZSK-MCFWBGNESA-N 530.781 6.304 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCCc3ccccc3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229146 HFECMVIHLWIZAK-WHMAPKLYSA-N 635.629 6.243 5 1 KKBF COc1c2cc(C)cc1n1cc(ccc3cn(c4cc(C)cc(c4OC)n4cc(ccc5cn2c2ccccc52)c2ccccc24)c2ccccc32)c2ccccc21 1857772126 QGVBSJFCVJFBMV-UHFFFAOYSA-N 752.918 13.062 5 1 KKBF O=C(NCCc1ccc(F)cc1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481212 PYRZRWHLSZINHR-UHFFFAOYSA-N 500.313 6.335 5 1 KKBF CCCCCC[C@@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 15261742 JMNXFZCXVGEDAC-TWJOJJKGSA-O 536.711 5.848 5 1 KKBF CCN(CC)C[C@H](O)COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 53297954 NTLXKILPMUNMSW-FQEVSTJZSA-N 539.669 5.465 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82140102 HKTXFVWXZLHUBT-NNRIDPSWSA-N 716.780 6.174 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C=C)c3C 85810450 KBLRBNPPSIGGHC-UHFFFAOYSA-N 562.670 7.504 5 1 KKBF COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150627893 YEMGKJCZJHUNIB-IMOUIAOFSA-N 720.743 6.005 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@@]12O[C@]1(C)C[C@@H](C)CC2(C)C 255199899 BIVIKXQHDMPIQD-PUMXCUOFSA-N 582.913 10.890 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/[C@H]2[C@H](C)CC=CC2(C)C)C(C)(C)CCC1 255227064 LNGCBXNZYMPNCA-OBJADASISA-N 536.888 12.318 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587238232 XLCIQBUNMQLXCT-UHFFFAOYSA-N 518.957 5.669 5 1 KKBF CC(C)COc1cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2cc1Br 587270110 PZXHZEDVLSGWKT-UHFFFAOYSA-N 501.381 5.288 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-c3ccc4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@H]1c1ccc(F)cc1 587354235 PXCHGVRAJLVVIZ-PSCNNDFWSA-N 684.722 10.969 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587842332 DUECTPSYKSZVKS-RZFZLAGVSA-N 533.419 6.288 5 1 KKBF Cc1c(OCC(=O)N2[C@H](C)CCC[C@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3oc12 653840630 OIFGQRIJDDVOFC-CIAFKFPVSA-N 548.680 5.591 5 1 KKBF CC1(C)COC(CCC[C@]2(c3ccc([N+](=O)[O-])cc3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)OC1 963146226 NQYUIDYWHDIGQJ-HRFSGMKKSA-N 561.657 5.111 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ncc(C(F)(F)F)cc2N2CCOCC2)N1 963177282 IJTSRDZNGAUCHX-UQBPGWFLSA-N 630.929 5.408 5 1 KKBF CCOC(=O)[C@]1(C[C@@H]2OCCc3ccccc32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227699 QTWOUPRGVJVWEL-ZJSPHFAPSA-N 723.691 5.932 5 1 KKBF COc1cc([C@H]2c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)ccc1OCc1ccccc1[N+](=O)[O-] 963579208 HFFBZIAGCWGMTN-YTTGMZPUSA-N 656.617 6.943 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2C(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963636061 ONRAENZCEXJMQW-IQVDJAOASA-N 546.583 5.526 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(Nc3nc(N(c4ccccc4)c4ccccc4)nc(N(c4ccccc4)c4ccccc4)n3)n2)cc1 1857567919 NSYDHWYWDGDNOA-UHFFFAOYSA-N 634.725 9.587 5 1 KKBF O=C(NCc1cccc(Cl)c1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857648481 CWXKEXZGEDXZRU-MUUNZHRXSA-N 558.059 6.949 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356510529 CDQSVJNQVDTHSI-MBKRZCMUSA-N 600.884 8.729 5 1 KKBF C[C@@H]1O[C@H](C)[C@@H]2O[C@]3(O)c4c5c(c(O)c6c7c5c5c8c(c(O)c1c2c48)C(=O)C(Cl)(Cl)[C@]5(O)O[C@@H]7[C@@H](C)O[C@@H]6C)C(=O)C3(Cl)Cl 2356699357 PBAGQHQCPOBVIA-YYTCNKBGSA-N 684.308 5.537 5 1 KKBF CCC1=C(C)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)c(CC(=O)O)c5CC(=O)O)C(CC)=C4C)[nH]3 2356788265 BZNJWPNOORZDRP-UHFFFAOYSA-N 524.621 6.559 5 1 KKBF CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 66138416 SFQFJCCFGVGOGC-TWLDFKIOSA-N 555.631 5.956 5 3 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4055848 YZPGFOKAYVZONQ-AHWVRZQESA-N 535.984 5.683 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4207867 OQKQMUORQJYYTG-AOYPEHQESA-N 535.984 5.683 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@@H]1O 8034836 RQWOHGAQECLWCJ-KLDLSCFWSA-N 596.852 8.905 5 1 KKBF C[C@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](NCc2ccccc2)[C@@H]1O 28477477 BESWMZDSFHPGGD-FPQJUGQHSA-N 558.638 5.482 5 1 KKBF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCO/C(O)=C2\C(C)=NC(C)=C(C(=O)OC(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1 29306673 JLRNPSMEKJAHJA-VABSMRTLSA-N 732.743 6.955 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29395870 JPEQSZXTYMBFBV-VXKWHMMOSA-N 508.600 6.055 5 1 KKBF C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2 49942739 DVZVHBUJNRUJGK-UHFFFAOYSA-N 644.776 7.376 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C 64624067 BIPAHAFBQLWRMC-JDTCNTSWSA-N 568.886 10.259 5 1 KKBF in-vitro C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149740 PKBPXSSBRKEVPI-IRXDYDNUSA-N 513.520 5.801 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)C(C)(C)C[C@@H](O)C1 86038430 IFYMEZNJCAQUME-JAAXKMKMSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] 95564399 YOBQZXHKWPNPCD-PGUFJCEWSA-N 785.436 8.563 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccc(OS(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)cc3)[C@H]3COC(=O)[C@]23Cl)OCO4)cc(OC)c1OC 150589238 FDOCKFLTYXEGEZ-FXJGKBFSSA-N 774.584 6.324 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@H]1O 169295308 RQWOHGAQECLWCJ-JARNZWTMSA-N 596.852 8.905 5 1 KKBF COCCOCCOCCN1C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@H]2[C@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@@H]68 169360047 RUVYRIQIZSSHIP-HOSYOMLSSA-N 915.963 14.302 5 1 KKBF CC(=O)Oc1ccc(-c2c3nc(c(-c4ccc(OC(C)=O)cc4)c4ccc([nH]4)c(-c4ccc(OC(C)=O)cc4)c4nc(c(-c5ccc(OC(C)=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 169408316 KCDWRULUWBAKKW-UHFFFAOYSA-N 846.896 11.025 5 1 KKBF CC(/C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 257438851 HSOIPJLINDKQOV-JKNIIPEQSA-N 568.886 11.028 5 1 KKBF endogenous,in-man CC(C)Cn1c(SCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964717 CAJOOQQRQYKRKP-UHFFFAOYSA-N 556.273 6.747 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c3cc(Br)ccc3n2)c1 587004039 UVPHEDXJTJGBKS-FNORWQNLSA-N 502.328 6.023 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12 587047119 BZSNOOIKNAFSKL-WEVVVXLNSA-N 504.827 6.705 5 1 KKBF O=c1c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587111011 MQFFWBIDMNTHLD-UHFFFAOYSA-N 537.463 7.784 5 1 KKBF COc1cc2c3c(c1)O[C@H](c1ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587454515 XYFYVTVKZPBWSX-NPMXOYFQSA-N 521.532 5.761 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747820 QHYMNWFKZHIQFR-BZQUYTCOSA-N 513.407 7.210 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 587943890 RQKQYVMKDWZYRY-QXYYDIGPSA-N 607.605 9.275 5 1 KKBF CCOC(=O)[C@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963006193 AJDDAKVQFLDBIK-HCJVMEMPSA-N 593.683 6.308 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]([C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)C1 963012958 HOSXTHWBNOJQAI-NKFCEEHESA-N 566.702 5.959 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@H]3c4ccccc4C[C@@H](C(=O)O)N3C(c3ccccc3)(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)cc1F 963089123 QKJVMIFYLZJNDE-ZESVVUHVSA-N 678.716 8.492 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@H](c2cc(I)c(O)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963199226 PSRILAARYMZJPS-AHWVRZQESA-N 652.397 5.848 5 1 KKBF CCOC(=O)CC[C@]1(c2ccccc2CN2CCN(C)CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226629 OVMNIWBMSNSUEV-ZMEFLVBSSA-N 793.830 5.803 5 1 KKBF COc1ccc([C@H](c2c(N)nc(SCC(C)=O)nc2O)c2c(N)nc(SC[C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc2O)cc1 963229000 GJOHSVJKCPVRDV-YVRLNXASSA-N 992.018 6.502 5 1 KKBF Cc1ccc([C@@]2(Cc3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963236865 NCMRRICYUYMDJD-AJCPBJRWSA-N 685.689 7.264 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@@H]1c1cccc([N+](=O)[O-])c1)[C@@]1(CC(C)(C)C2)c2cccc(Br)c2CCN1C 963282142 WBCCOPSPBGHCHG-SKCUWOTOSA-N 568.468 5.272 5 1 KKBF CC1(C)CC2=C([C@@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@]2(C1)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963816436 AVBUAGLNWNNNPK-GOOPYHEFSA-N 646.773 7.112 5 1 KKBF CC[C@]1(CSc2ccccc2[N+](=O)[O-])c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929055 SENYMHPAGGQYSJ-SANMLTNESA-N 539.061 6.135 5 1 KKBF Cc1ccc2nc3c(cc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=N)n3[C@@H](C)c3ccc(Cl)c(Cl)c3)c(=O)n2c1 1857762429 XLVGAZZREBDDOY-INIZCTEOSA-N 600.428 6.302 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356706611 NDQJOTBVTPZBKX-LHEWISCISA-N 554.903 11.967 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356759916 KCYOZNARADAZIZ-LRYZUETRSA-N 584.885 9.999 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4207964 QWNWNUCGXVUYMM-NYEJTYJQSA-N 527.936 5.374 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3cccs3)C2)cc1 5579446 VIKOCWSZFQYGNC-DEOSSOPVSA-N 546.630 5.757 5 1 KKBF CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27183408 XPNXWVWCCJFVPE-UHFFFAOYSA-N 639.684 6.185 5 1 KKBF COc1ccc([C@H](c2ccc(OCCN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28709342 DLBLNSNJKLOGKW-PGUFJCEWSA-N 501.670 8.047 5 1 KKBF C[N+](C)(CCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49783925 QTZKNTSFDHWYLT-UHFFFAOYSA-N 676.902 7.159 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49783950 OFVCLEVYGVDROK-SRRNOTSXSA-N 572.793 6.831 5 1 KKBF O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(CO)cc2)c(C(F)(F)F)c1 72176578 HTEIPKYOUOIYFF-UHFFFAOYSA-N 573.574 7.932 5 1 KKBF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104323473 FLLPKWGNVJZLJN-XXBNENTESA-N 605.644 5.658 5 1 KKBF COc1ccccc1CCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 105177181 IDWRRRALTLYSTI-UHFFFAOYSA-N 532.000 5.341 5 1 KKBF Cc1cc2cc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)ccc2[nH]1 165291907 UXXPMMKBVFHUNN-UHFFFAOYSA-N 910.538 8.869 5 1 KKBF CCN(CC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CC)CC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 206911923 WBOFRPCWJLLJAF-SXOMAYOGSA-N 668.872 5.841 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@H]1C)c([C@H](C)OC)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(=O)c4c3C 253680410 ZIPORMKZHGQFTJ-BYRHOMJQSA-N 837.862 9.976 5 1 KKBF C[N@@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261147794 OFVCLEVYGVDROK-NAGBALJGSA-N 572.793 6.831 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587121792 GUJALDVNZSRDEH-KTAJNNJTSA-N 764.510 9.892 5 1 KKBF O=C(c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)C(F)(F)F)n2n1)c1coc2cc([N+](=O)[O-])ccc12 587280051 HQHFLXFPTKFNPQ-UHFFFAOYSA-N 520.345 6.075 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(CC(=O)c2ccc3c(c2O1)CCCC3)c1cc(OCCCN)ccc1-4 587512208 VREKELRIMMVHIB-DXQCBLCSSA-N 700.835 8.428 5 1 KKBF CC(C)COc1cccc(OCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587566030 QEQJXPJRJORRSU-UHFFFAOYSA-N 550.567 6.459 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cccc1[N+](=O)[O-] 587577422 SETYCZKDMSZUIO-ABYGYWHVSA-N 510.502 5.738 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CNc3cccc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587664093 WSPJIAMVXFCMNR-UHFFFAOYSA-N 543.624 5.836 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717917 XWHVUAFBVMDILV-AMXDTQDGSA-N 525.296 6.931 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O 587746299 MIGHZBMGOULVCQ-DXPJPUQTSA-N 529.406 5.734 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587753715 WLYMPBMJCHRTLH-WZQKQDCOSA-N 573.415 5.964 5 1 KKBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587786801 XNYZDUORCDTWAT-UHFFFAOYSA-N 544.314 5.208 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(COc2ccc([N+](=O)[O-])c(C)c2)c1 587862980 NWGDFEBUMCHZHJ-UHFFFAOYSA-N 511.456 6.062 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cc2ncc(C(F)(F)F)cc2Cl)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214023 JRRQVVMCWYCYIJ-DWEWYUIOSA-N 809.537 8.676 5 1 KKBF C[C@@]1(c2cc3cccc(O)c3o2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225387 AIHRQAAVUNQDIK-WNSROMTISA-N 651.584 6.184 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963831782 JINKEXSHTVIBEU-RRHRGVEJSA-N 711.731 7.370 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6CCc7cc(O)ccc7[C@]462)[C@@H]1O)[C@@]35O 2356365776 RUWKYJADGUXHHL-AXVSNBCPSA-N 854.997 5.152 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4044312 KXUKFWLZZDDGHH-XCZPVHLTSA-N 544.608 5.095 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 59207226 NDQJOTBVTPZBKX-HDEXCKFFSA-N 554.903 11.967 5 1 KKBF in-vitro CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCN(C(CF)CF)C5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165227337 SMTQDYPSHFTVOC-UUWRZZSWSA-N 934.482 9.359 5 1 KKBF CN(C)Cc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 165313972 CFIGLQFXRIMZOI-UHFFFAOYSA-N 853.442 8.049 5 1 KKBF CC[N+]1(CC)C[C@@]23C4=C5C6=C7[C@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c%16c%17c%18c%14c%14c9c%12c9c%12c%11c%11c%19c%20c%21c%22c%23c%24c%25c%21c%21c(c=%18c%14c9c%21c%20%12)[C@@H]%25[C@@H]%17[C@@]9(C1)C%16=C([C@@H]5[C@@H](C%23=C4[C@H]([C@H]2[C@H]%10%11)[C@H]%22%19)[C@H]%249)[C@@]61C[N+](C)(C)C[C@@]%151[C@H]%138)[C@H]73 253916575 NGNGGBPHDITQSP-VGZREFJCSA-N 905.072 12.654 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O)[C@@H](CCC(=O)OC)[C@@H]3C 473112788 GHDVOEKUAYTANK-MWOAGJRBSA-N 868.026 5.474 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587006310 DPKHXMTXJNSILB-UHFFFAOYSA-N 567.355 6.151 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(Cc3csc(-c4ccc(Br)s4)n3)[nH]c12 587018153 UVBPCNNIDMSBBQ-UHFFFAOYSA-N 500.197 5.772 5 1 KKBF O=C(O)c1cc2[nH]c(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587076977 ONDJBWHJMLFNJT-QNGOZBTKSA-N 662.101 9.200 5 1 KKBF Cc1cc(C(=O)O)ccc1-c1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(F)c1 587145400 VWGBNLFZKHFKNQ-UHFFFAOYSA-N 600.558 7.325 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587152191 XJDPCFYLBJKJSB-JGCGQSQUSA-N 590.538 7.292 5 1 KKBF C[C@@H](c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200087 VCIVMSLFCRMIJD-AWEZNQCLSA-N 521.371 6.176 5 1 KKBF O=C(N[C@@]1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587235594 BRADXJHONVDSKW-YTTGMZPUSA-N 530.584 6.590 5 1 KKBF CC(C)(C)C(=O)Nc1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587242014 NHFRQHYYSHZZKK-UHFFFAOYSA-N 547.567 6.497 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3nc4ccccc4o3)c2c1 587620686 YFDQXOOXAWCRLX-UHFFFAOYSA-N 608.554 7.380 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c(=O)c3ccccc23)c(O)c1 587663988 VAMKPDWYMJFWMW-UHFFFAOYSA-N 526.597 5.949 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587724233 GHWBZGNZHFPJSC-RKFFSXRUSA-N 503.299 5.624 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1 587860291 SPCRNCKKNDQRTB-UHFFFAOYSA-N 563.419 5.962 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1[C@@H]1c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962709092 MNSGYKAYISSYRB-PWUYWRBVSA-N 567.570 5.133 5 1 KKBF C[C@]1(CC(=O)Nc2cccnc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213065 GBZBMNYPRCZOGA-JQJBXXCASA-N 688.049 5.761 5 1 KKBF CCOC(=O)C[C@@]1(C(C)(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216442 BSUBTGVBSXPAGZ-JQJBXXCASA-N 647.637 5.664 5 1 KKBF COc1cccc([C@@]2(c3ccccc3CN3CCCCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963217449 QETXHTMWNPAHGU-IREXDZEMSA-N 784.822 7.755 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(N[C@H](C(=O)O)Cc2c1cnc1ccccc21)c1cc(OCCCC(=O)O)ccc1-4 963222321 KMWLDHHMUTWWQS-ZSNWUXEMSA-N 784.821 8.111 5 1 KKBF CC(C)(C)[C@]1(CCCCC(=O)O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230294 XIYNTWSMCQWXKL-JKFCTSDTSA-N 661.664 6.355 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cc([N+](=O)[O-])c(Sc2cccc(Cl)c2Cl)s1 963855775 TUPIHAQHMSKNDN-UULLZXFKSA-N 623.580 8.323 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@@H]3C 2356819687 FEDXRDHEGRVWPM-NJYKBQSOSA-N 608.695 6.093 5 1 KKBF CC(=O)NCCCCCCCCCC[C@@H](COC(=O)c1cc(C)ccc1C(=O)OC[C@@H](CCCCCCCCCCNC(C)=O)[N+](=O)[O-])[N+](=O)[O-] 2356859648 BMUCPSUAIRUHMV-SAIUNTKASA-N 720.905 6.893 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC 773746 FEYBYBZHVFQCIH-UHFFFAOYSA-N 509.465 5.185 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 2480126 LQYHRCGPHRPSBB-UHFFFAOYSA-N 519.529 5.608 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053174 ULYBSQTYRYUARA-IFMALSPDSA-N 519.863 5.555 5 1 KKBF O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 27877470 BFFZFBPUOMXAPD-NDEPHWFRSA-N 541.947 6.506 5 1 KKBF C[C@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](NCc2ccccc2)[C@@H]1O 28477471 BESWMZDSFHPGGD-IQCRKCNRSA-N 558.638 5.482 5 1 KKBF CN(CCCNC(=O)c1cccc2nc3cc(Cl)ccc3nc12)CCCNC(=O)c1cccc2nc3cc(Cl)ccc3nc12 28766027 PJCVYDNSXSDXII-UHFFFAOYSA-N 626.548 6.058 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccccc1Cl 42988988 XXEUJQJRPLAWKN-MUUNZHRXSA-N 556.025 7.515 5 1 KKBF Cc1c2cc(NC(=O)NCCCCCCCCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C 58582241 VLNIICZQVONPLG-UHFFFAOYSA-P 656.875 8.239 5 1 KKBF Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc4ccc5cccc6ccc3c4c56)nn2)cc1 66112447 VLAIUQHUWOOZAT-UHFFFAOYSA-N 620.665 8.387 5 1 KKBF COc1ccccc1/C=C(/C(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3)c1ccccc1[N+](=O)[O-] 72112079 HPVQEJICFXVZJM-PMPNLIMNSA-N 694.693 5.691 5 1 KKBF COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 73330453 FQPHYQSKNCIXFL-WJOKGBTCSA-N 614.680 6.599 5 1 KKBF O=C(Nc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1cnc2ccccc2n1 96927660 NPLDBNPUMXSTTO-UHFFFAOYSA-N 788.875 10.704 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCCN2CCCC2=O)cc1OCc1ccccc1 104324228 CCBPIJSQCYAKRL-UHFFFAOYSA-N 605.047 5.900 5 1 KKBF O=C(O)c1c(F)c(F)c(F)c(F)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 150543083 BDJVEMUKEIUOAD-UHFFFAOYSA-N 907.855 6.943 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=O 154902810 ATZWSENHEGVXMX-UHFFFAOYSA-N 564.642 6.674 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165403460 QLUVULHNKYGZEM-UHFFFAOYSA-N 875.464 8.218 5 1 KKBF COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)OC 255225605 LCTIOHZQWXQPIB-CSPKYQHGSA-N 600.972 12.636 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Cl)nc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587177359 FXTNQBJZJXHEKQ-UHFFFAOYSA-N 501.857 5.699 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587200130 YQYWCLQJNYTVLM-QHCPKHFHSA-N 581.467 6.963 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccccc3Br)c2c1 587618128 MXXGHQTVTMLXLI-UHFFFAOYSA-N 516.373 5.623 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1[N+](=O)[O-] 587749412 XWTAPGWJZCCNBM-DLUDVSRJSA-N 529.362 5.522 5 1 KKBF CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)OCCN(Cc1ccccc1)c1ccccc1 618011842 PQOJHHOHHIVRNY-OGLOYCFXSA-N 631.666 8.144 5 1 KKBF Cc1ccc([C@@]2(c3ccccc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 962479489 YVZYUCMLYMGCLC-GOJCVTOHSA-N 611.654 6.851 5 1 KKBF Cc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 963212450 FCASJIZUOAANQT-AHKZPQOWSA-N 596.552 5.262 5 1 KKBF Cc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1 963222106 YMCIFWIFISNCTI-XTEPFMGCSA-N 613.554 6.006 5 1 KKBF Cc1ccccc1[C@@]1(c2c[nH]c(C(=O)NCc3ccco3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234037 LMASPLRSZGEBFH-ZMEFLVBSSA-N 783.750 6.920 5 1 KKBF COc1ccc2c(c1OC)[C@](C[C@H]1CCC[C@@H](C(=O)O)C1)(c1ccccc1[N+](=O)[O-])N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963817012 JKXRMYJMIZADQN-UNWAGXGRSA-N 625.678 5.886 5 1 KKBF CC(=O)c1cccn1[C@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356793802 KSMQMQRYODZHPE-LMKNPVQDSA-N 530.584 5.357 5 1 KKBF Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 72176105 LHQLXWLOIGQADE-UHFFFAOYSA-N 582.708 5.739 5 1 KKBF C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82135995 SHUWPNNZVCSWTL-IRXDYDNUSA-N 513.520 5.483 5 1 KKBF CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccccc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccccc21 95563765 YRHNNYDZKKCHSR-UHFFFAOYSA-N 590.320 7.616 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 100773826 RNQDFWZVKBSPOZ-YLMKNLATSA-N 584.885 9.518 5 1 KKBF endogenous,in-man CSc1ccc([C@H]2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 103171726 CPMLNKNVOIDFGY-XMMPIXPASA-N 541.485 8.103 5 1 KKBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103218480 UBPDTCOVBPLUNJ-AQVHQIKZSA-N 529.896 5.637 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 140163862 HRQKOYFGHJYEFS-SKWJAUCMSA-N 536.888 12.772 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4[C@@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O 150535427 KONCPTJGCDAFCV-NCRNUEESSA-N 894.934 7.578 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(OCc5ccccc5)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165245149 BNNUZRGUMXFDHI-UHFFFAOYSA-N 935.544 9.758 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 169362464 OENHQHLEOONYIE-NLXKWCOUSA-N 536.888 12.606 5 1 KKBF O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)[C@H](C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)CC3 586987558 YURNPHSHOXYZRH-XMMPIXPASA-N 532.430 5.561 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(COc4ccc([N+](=O)[O-])c(F)c4)[nH]c3cc21 587149004 OCLGZCQONVLBDX-UHFFFAOYSA-N 625.521 5.608 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Oc5ccccc5)cc4[nH]3)c-2cc1F 587173100 VEEKEVYXVLRUSD-UHFFFAOYSA-N 772.812 9.789 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3cc([N+](=O)[O-])ccc3N3CCCC3)[nH]c12 587269539 PTTYBZVCJJUUOI-UHFFFAOYSA-N 513.451 6.149 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962721229 WRLMODRPZHKSIB-QARUCVQPSA-N 766.823 6.775 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2cc([N+](=O)[O-])c(Br)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079361 JZJXSEJNNCKPGI-XDSPJLLDSA-N 803.530 8.542 5 1 KKBF CCOC(=O)CCC[C@]1(c2cc3ccccc3c3ccccc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171879 BZVQJHOQRHABGT-SETSBSEESA-N 570.007 7.241 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccnc3c([N+](=O)[O-])cccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224012 MJQDHCIOCDOBFV-FIBWVYCGSA-N 677.582 6.015 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)cc(O)c3c(=O)c4ccc(O)cc4oc23)cc1OC 1772616097 SQCQXUDUBWLQSI-VWLOTQADSA-N 500.503 5.269 5 1 KKBF COc1cc2cc(Cn3cc(COc4ccc(Br)cc4)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772629133 TTXSRFQABUBEGA-UHFFFAOYSA-N 564.436 6.009 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C 2356455237 LKHTYVDWRPTSBR-VEJIKZNJSA-N 596.940 11.183 5 1 KKBF C[N+]1(C2CCN(c3ncc(-c4ccc(F)cc4F)c(NCc4ccc(F)cc4F)n3)CC2)CCCCC1 3987009 JGMIJYAEFFHLTL-UHFFFAOYSA-N 514.591 5.911 5 1 KKBF CCc1ccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cc(CC)ccc6nc45)cccc3cc2c1 26403775 CARJYXRYWBXHOH-UHFFFAOYSA-N 611.790 7.086 5 1 KKBF O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc56)c(Nc5ccc(F)cc5)n4c3)o2)cc1 71296666 SUARBSCGZPUWOI-UHFFFAOYSA-N 610.403 7.753 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 100826287 RZEVGLVRLUDYEA-NFFKXUBISA-N 600.884 8.970 5 1 KKBF endogenous,in-man COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H]4O[C@H]3[C@@H]3[C@@H]4[C@@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 169347376 KUDVXUBNZGTBHL-ZSLSZVCESA-N 718.799 5.641 5 1 KKBF CCNC(=O)[C@H]1C(COCCN)=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169716190 RMZQYYSAXZUYOD-JSXFGMRASA-N 694.877 5.113 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 238758754 GXVIGXPUTYQUJS-ITXBEQKHSA-N 624.738 6.619 5 1 KKBF CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5[C@H](C)O)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 253852819 NLIWCEMITITMOJ-FQEVSTJZSA-N 582.701 6.618 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(Cl)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913435 ZHAVEXSKMGHIIK-UTKBJGKPSA-N 648.197 5.030 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)[nH]c2cc1[N+](=O)[O-] 587110442 XALYLMDCLQOMQM-UHFFFAOYSA-N 512.322 6.876 5 1 KKBF O=C(N[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587166567 WLLTYPCDAPKTFM-VWLOTQADSA-N 601.432 7.195 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(I)c4[nH]3)c-2cc1F 587172898 PERABGUCENFJRL-UHFFFAOYSA-N 806.611 8.601 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4cc([N+](=O)[O-])c(C)o4)nc3cc21 587268679 JAEYSYNUJQHJCW-UHFFFAOYSA-N 581.493 5.458 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccc(F)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587662511 LQIOFJRWFMPUDA-UHFFFAOYSA-N 562.598 5.942 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])cc1OCc1ccccc1 587749152 XOGMIIUFMQWJOB-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C/C/C=C\C/C=C\CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933171 XRKOURBHCPRURX-VHCUBQNWSA-O 859.203 13.353 5 1 KKBF endogenous,in-man O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)(c2c(Cl)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211462 BXAVSVVQTFRWSW-GOOPYHEFSA-N 860.874 8.949 5 1 KKBF COc1c(OCCCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857534757 ZCQSMDJHULEPIC-UHFFFAOYSA-N 564.675 7.547 5 1 KKBF CC[C@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857604900 JYKQTMJLYXIQRG-OAQYLSRUSA-N 614.612 7.436 5 1 KKBF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5c[nH]c6nccc-6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 1857648369 UXROYCPTOCMXGY-MQLFSVAMSA-N 928.078 6.530 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356395447 RDUYXVUZPBWYNT-RJWJWVPPSA-N 939.416 14.899 5 1 KKBF CO[C@@H]1[C@@H](N(C)c2ncc(-c3c[nH]c4ccccc34)s2)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356410806 SOGUXZBEONSYNB-FHGNETCSSA-N 664.791 7.876 5 1 KKBF CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)c2)c1 72127053 APTOKGRVGSUEBG-LJAQVGFWSA-N 683.787 5.130 5 3 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1c1ccccc1)CCCN1C(=O)c2ccccc2[C@@H]1c1ccccc1 26271954 OLZWEMQIYGIGSG-COCZKOEFSA-N 672.958 7.971 5 1 KKBF CSC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 26493440 ORBDPRSLUJGCIO-UMSFTDKQSA-N 666.800 7.888 5 1 KKBF O=C(O)c1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)CC3)cc1 49899609 QYGZSHOPZKQLOD-UHFFFAOYSA-N 708.774 9.753 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85542417 JKQXZKUSFCKOGQ-OKBMTVPNSA-N 568.886 10.547 5 1 KKBF biogenic,in-vitro CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558737 ZTJWDXHNCGVNRM-HIAIPKTQSA-O 779.073 11.460 5 1 KKBF endogenous,in-man CCCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 85592900 VZUNNFRMTCUHRR-WEYGHZABSA-N 622.766 7.036 5 1 KKBF CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)Nc2cccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2C(=O)O)cc1 95544727 XFMSSWZZPCOHHS-UHFFFAOYSA-N 748.865 8.326 5 1 KKBF CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21 96905098 YSOXYEQJRLACHO-UHFFFAOYSA-N 810.852 5.907 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3c(C)cccc3Cl)c2cc1OC 105119300 FJICEWOPGYOYLC-UHFFFAOYSA-N 593.084 6.060 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccs3)c2cc1OC 105138793 HGQLJNYSSUEAHZ-UHFFFAOYSA-N 592.722 5.806 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 150346744 HAUSPSIZKPPOQS-LMYDATQCSA-N 858.986 10.467 5 1 KKBF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2cccs2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@H]1c1cccs1 150587364 QLQRDOXEVOYNNK-NSROOHRNSA-N 697.630 5.938 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165300714 XJKTYLRFRLPIFM-UUWRZZSWSA-N 887.431 8.393 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360600 SORXNHUWQSFGBC-QZDGSCFPSA-O 772.872 5.269 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 169636658 RSHFXVVRRRVVNQ-BMLPFIPESA-N 731.027 8.538 5 1 KKBF COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)NO 205369245 CDTJUAMUMLOLCG-UHFFFAOYSA-N 634.636 6.116 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C/C=C\C=C/C=C\C=C/C=C\c1ccc(O)c(Cl)c1 238778321 CIBXARRNZIZGSW-OJDLPLMSSA-N 685.389 12.615 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3csc(-c4ccc5c(c4)OCCO5)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587018569 IAZWAFSRSFZLCT-UHFFFAOYSA-N 603.612 6.330 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037224 GHJMPYCDEPCNKD-UHFFFAOYSA-N 567.368 7.560 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3-c3ccc(F)c(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587144755 DIVCRMQDRAGZOM-UHFFFAOYSA-N 560.512 7.457 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c3cccnc3c3ncccc3c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257955 UKEAKGHMZMHCHD-AHZTZOCFSA-N 880.049 6.649 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 587324271 QBMAACXIWSMYHM-IAPPQJPRSA-N 564.363 6.535 5 1 KKBF CCCc1c(O)ccc2c1O[C@](c1ccc(Br)cc1)(c1oc3cc([N+](=O)[O-])ccc3c1N)CC2=O 587457557 KGABZXKTSRKDCG-AREMUKBSSA-N 537.366 6.253 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])c2c1 587618361 OZFITRIHDTVEON-UHFFFAOYSA-N 559.944 5.008 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587745133 GKXRSFHFYKMALY-IKYCUZHVSA-N 511.347 5.716 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943075 KSOSSCGNSGNWCX-OMYHODLDSA-N 918.848 6.805 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1ccc(NC(C)=O)c([N+](=O)[O-])c1OC(=O)c1cc(F)c(N(C)Cc3ccccc3)c(F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676420 KSGKYAGEFSMTRR-WBCKFURZSA-N 832.779 8.685 5 1 KKBF O=C1c2ccccc2[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963124126 QIJBVPIHYJHTSR-GDLZYMKVSA-N 541.394 6.427 5 1 KKBF CC(=O)CSc1nc(SC[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2nc(N3CCOCC3)ncc12 963226492 OJRXNSOZUWOZKP-KSXAPKRDSA-N 868.907 5.727 5 1 KKBF CN1c2ccccc2CCc2cc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc21 963231824 ZMBKUXSMIQAGFU-PUDHBBIYSA-N 712.715 7.425 5 1 KKBF CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1 1772633912 NAARPGWWUHCAPA-BWAHOGKJSA-N 600.657 6.074 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356417380 ZRWNNCQWLGAEJJ-JIJJYNHRSA-N 787.135 11.308 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 2356833363 VQBDRPMWDQGRKJ-JNVOQPTMSA-N 569.654 6.612 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccccc1F 4274987 CIXWAWVRHSOVGS-JWQCQUIFSA-N 501.555 5.124 5 1 KKBF O=C1c2ccccc2C[C@]12[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 64550092 ZCXUSGBUVLCCDU-XQVMISGQSA-N 552.439 5.647 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c(OC)cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c1O 85561887 GYFLCSOBRHGLCZ-LJQANCHMSA-N 543.572 5.626 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744650 JLFOTJPFBATTLK-GVOQUFFFSA-N 568.886 11.028 5 1 KKBF endogenous,in-man CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C 100735899 WZKNIMMWWQHMCG-ZSPQXETISA-N 552.887 11.673 5 1 KKBF Cc1n[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)c12 165257011 PKQMBONILLGOGB-UHFFFAOYSA-N 911.526 8.264 5 1 KKBF O[C@H](COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCCC1 299807814 ZLFYLYMXBQDSTJ-IOKBPBQXSA-N 658.883 7.624 5 1 KKBF CC[N+](CC)(CC)CCOCCOCCOCCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 473120505 DNJLDXOOAJHLGN-IPWJYROCSA-N 578.855 5.828 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586923663 XZHJWSLIIRYXHQ-HHHXNRCGSA-N 693.447 7.147 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587117739 GBLFHDDAGSGFPG-UHFFFAOYSA-N 641.518 6.684 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)c-2cc1F 587172720 LSQWADKRXDKXAH-UHFFFAOYSA-N 870.338 9.450 5 1 KKBF C[C@]1([C@@H]2C(=O)c3ccccc3N(c3ccccc3)C2=O)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963035004 ZSYIGWRCEUFSPI-DECSONGXSA-N 618.693 6.227 5 1 KKBF CN1C(=O)[C@]2(c3c(Br)cccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963225906 CFMVTTVAEOLWQV-OGVWKLGRSA-N 715.469 5.452 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2ccc(C)c(C)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242978 YWXWWABVKAZJPE-OFGIETDASA-N 765.816 8.233 5 1 KKBF CC[C@@H](C)COc1cc([N+](=O)[O-])c([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1OC 963419590 UKSZHJUEETVXPD-PQQFAYTJSA-N 557.603 5.751 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 963730396 MNKPUCNZGZMDPW-NHYYBINPSA-N 927.071 9.639 5 1 KKBF Cc1cccc2c1[C@]1(c3cccc([N+](=O)[O-])c3C(=O)c3cccc([N+](=O)[O-])c31)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862724 FKNHXSFVWVDKBW-JJCDCTGGSA-N 573.558 5.284 5 1 KKBF Cc1cccc2c1[C@@](C)(c1ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963915492 NRAQUFWVQOJMEJ-YKGWIAGDSA-N 550.583 6.735 5 1 KKBF CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCCN4CCN(C)CC4)c3c2)cc1 1857763260 DDANYIUAQKECAA-CMDGGOBGSA-N 522.718 7.076 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 2479941 UOKZJGXYQOHKAQ-UHFFFAOYSA-N 561.444 5.902 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 163552751 JQBVPKKOCAUESQ-GDLZYMKVSA-N 666.845 5.932 5 1 KKBF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)CC[C@H]34)[C@@]2(C)C[C@H]1[N+]1(C)CCCCC1 328577275 DNSUNIVBNFRDPO-IQXBRSBKSA-N 586.902 6.501 5 1 KKBF in-vitro COc1ccc(-c2nnc(-c3ccc4nc(-c5ccccc5NS(=O)(=O)c5cc([N+](=O)[O-])ccc5C)[nH]c4c3)o2)cc1 586947927 BQEVNRPRSFSQIS-UHFFFAOYSA-N 582.598 5.973 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3ncccc3C(=O)O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586968137 KDJHYVUDSROOLQ-UHFFFAOYSA-N 539.525 5.230 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc([N+](=O)[O-])ccc3SCC(C)C)[nH]c2c1 586974961 ZEMDPORKIIXKAO-UHFFFAOYSA-N 512.613 5.696 5 1 KKBF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c5ccccc5c5ccccc5c4[nH]3)ccc2s1 587034633 WEPQTLVHJFAOFT-UHFFFAOYSA-N 509.587 6.416 5 1 KKBF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CC1 587091833 PLEPMGGIZKRJJV-UHFFFAOYSA-N 523.306 5.039 5 1 KKBF Cc1cc2[nH]c(CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H](C)c3ccccc3)nc2cc1[N+](=O)[O-] 587200399 FPENXJBCRQVURZ-NRFANRHFSA-N 532.600 7.292 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587575878 LDYLFYCQHCYSKJ-LITSAYRRSA-N 509.470 5.687 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2C2(CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)N1 963190108 WNGUYJIUEBJNMK-OAHLLOKOSA-N 582.841 5.289 5 1 KKBF COc1cc(OC)cc([C@@]2(c3cccc(I)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963234016 LGLYYBTYMIDWJM-AJCPBJRWSA-N 843.583 7.383 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl 1857749591 UCZZJUGLIGIMRC-UHFFFAOYSA-N 625.493 6.373 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)C 2356815593 CTLNRKPAAZLXRT-VSQYKCCFSA-N 813.140 12.893 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCC(C)C)[C@@H]3C 2356859061 SQMXFBMHMXRIDL-FYTMZMLQSA-N 857.193 13.574 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384675 OXKNPDBMCGNOGH-CXNSMIOJSA-N 900.039 7.644 5 3 KKBF CC/N=c1/cc2oc3cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058342 JHYYARRRADBDBB-HPXKMKHVSA-N 502.615 5.803 5 1 KKBF O=C(Nc1ccc(NCCCN2CCCC2)cc1)c1cccc2c(=O)c3cccc(C(=O)Nc4ccc(NCCCN5CCCC5)cc4)c3[nH]c12 49678548 WPINXPBXRLIQMF-UHFFFAOYSA-N 685.873 6.982 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558538 RUHBZJXWUDKAMZ-XXAGCNFXSA-O 807.127 12.240 5 1 KKBF endogenous,in-man COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105119412 GDJBFSZUJDMIKH-UHFFFAOYSA-N 629.762 5.825 5 1 KKBF CCCCCC[C@]1(O)c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c2-c2cccc(O)c2)C=C3)[C@]1(O)CCCCCC 150619263 BBZYPNYYJKFNPX-OEODTYGBSA-N 881.086 12.992 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(CO)c2)cc1[N+](=O)[O-] 165385739 AASZRDONUNTKBP-UHFFFAOYSA-N 813.377 7.004 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360529 YVXFWAJRXNVOFW-ZUCOOVOWSA-O 786.899 5.577 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 254136619 TXAYFVDVTWJOOE-MQOSPXESSA-O 649.768 5.527 5 1 KKBF CC[N+](CC)(C[C@H](O)COC(=O)[C@@H]1C[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)C[C@@H]5CO5)[C@@H]4CC[C@@]13C=C2C(C)C)C[C@@H]1CO1 299841126 YBVPPANMMXJUFY-DYOCFWHTSA-N 747.071 5.137 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])c(OC)c1)CC2=O 587481430 BVJWLMRQWIUEQX-MHZLTWQESA-N 584.647 5.791 5 1 KKBF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Oc1ccc([N+](=O)[O-])cn1 587577954 VADXNPZARZLJKX-SQHAQQRYSA-N 500.463 5.589 5 1 KKBF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587658393 OSYXCIDVZAKMAM-UHFFFAOYSA-N 568.945 5.693 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587744371 DSUCHAUCYCCVSZ-QMTYFTJSSA-N 563.468 5.351 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cccc1[N+](=O)[O-] 587748995 ZJLDISWIWPVYJL-HWRSSNJWSA-N 512.379 5.855 5 1 KKBF CC(=O)c1ccc2c(c1)[C@H](C(C)(C)[C@H](C[N+](=O)[O-])c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627466 GGQJURVCURFVAB-TZRRMPRUSA-N 510.587 5.263 5 1 KKBF O=[N+]([O-])c1ccc([C@@]2(c3ccc(Cl)c(Cl)c3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962697936 GXJZRCYQYGGOJZ-KBMIEXCESA-N 503.426 6.696 5 1 KKBF C[C@@H](C[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1cn(C)c2ccccc12 963214654 LFJOSGVFIXORIC-WEMHQXQQSA-N 676.682 7.196 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(F)c2)(c2ccccc2CN2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242340 YFUKYYXDUHHFDL-HQLCZOSHSA-N 772.786 7.886 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]34c3ccccc3-c3ccc([N+](=O)[O-])cc34)nc(Cl)nc21 963927490 AJQJUWVQCJALLQ-LJAQVGFWSA-N 538.995 6.009 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccccc3Br)c2c1 1857632736 JYZQHQOIXOSWJU-HHHXNRCGSA-N 570.940 6.701 5 1 KKBF C[N+](C)(C)c1ccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 27082456 LVCFNQANFRTZEJ-UHFFFAOYSA-N 513.702 7.615 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1 29207200 ICRGOSHVMLLJOQ-XXMFJUJNSA-N 696.980 8.788 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCc4cccc5c4C(C)(C)[C@]4(C=Nc6c(ccc7ccccc67)O4)N5C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 95547615 CMQJVEOYSUYCOE-QSCHNALKSA-O 770.910 8.302 5 1 KKBF COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 95556789 LNOUZABFZTXHEX-HGBXGJOCSA-N 742.806 7.696 5 1 KKBF Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Br)cc4)c-3c/c2=N\C2CCOCC2)cn1 95575852 CQWPKLJKWDMHDF-HMZBKAONSA-N 540.465 6.420 5 1 KKBF O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 102940061 RYRMTTSYKBBOQB-UHFFFAOYSA-N 607.622 6.794 5 1 KKBF CCc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@@]1(C)C5=CC=C(C(=O)OC)[C@@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 253669671 TYACUJIUKCIULA-XEAWLQPPSA-N 780.875 5.811 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 257461775 KCYOZNARADAZIZ-CIGCPMDDSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccsc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183114 MRDMZRJKFOWUTI-TYCLRHCUSA-O 508.704 5.040 5 1 KKBF CC(C)=CCC[C@H](c1nc2ccc([N+](=O)[O-])cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586900905 FJKACIAYFGNBMH-UAVRFHKBSA-N 573.822 9.411 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c12 586974503 UUPULVVSFIBHTC-UHFFFAOYSA-N 544.474 7.501 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cncc([N+](=O)[O-])c2[nH]1 587000923 PBWAPVOROJMAMK-XNSLLMIPSA-N 720.625 7.441 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(Cl)c4[nH]3)c-2cc1F 587172869 OBGPAOGHBIXFQO-UHFFFAOYSA-N 715.160 8.650 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587748907 BMQJGQLSHPBBJW-SHZVTRLKSA-N 511.347 5.803 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C(=O)c2ccc(Br)cc2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231688 YLVTYZOMCQQODD-PLGUFQJHSA-N 843.437 8.121 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3c4c(ccc(OC)c4OC)CCN3C(=O)C(=O)c3c[nH]c4ccccc34)cc2[N+](=O)[O-])c(OC)c1 963795563 IZWNJNHQCPTKTF-YTTGMZPUSA-N 665.655 6.038 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5CC[C@H](O)CC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772621258 SVHMCCAITJLQTO-XXVZRKBMSA-N 883.468 8.703 5 1 KKBF CC(C=CC=C(C)C=CC1=CCCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356474481 TUPZEYHYWIEDIH-UHFFFAOYSA-N 522.861 12.216 5 1 KKBF O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774652 VJHJTEPHLAISRD-UHFFFAOYSA-N 530.924 5.753 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1 2480048 RRAWRNTXBSHGPV-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF O=C(Nc1ccc(CC(=O)N2CCc3cc(Cl)c(N4CCN(C/C=C/c5ccccc5)CC4)cc32)cc1)Nc1cccc([N+](=O)[O-])c1 49917573 KKZLCGITCSUTHK-VMPITWQZSA-N 651.167 6.859 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 82150335 ABISISSCLSYNJS-UHFFFAOYSA-N 510.038 6.114 5 1 KKBF C[C@H]1CCCC[C@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105197987 YZCDLGUZUBKPDI-OYHNWAKOSA-N 540.476 8.140 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]2C=CCCC2(C)C)C(C)(C)CCC1 238778544 OIYHGRLVZDLOET-XFVYCVJISA-N 522.861 12.072 5 1 KKBF CC(=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 255214356 GYSIGNCFCHZROO-QGTZXEHKSA-N 614.911 9.109 5 1 KKBF COc1cc(N[C@H](C)CCCN=c2nc(-c3cccc([N+](=O)[O-])c3)c(C(=O)OC(C)C)c(C)[nH]2)c2ncccc2c1 473115858 UVJLVJPRMCOGMZ-LJQANCHMSA-N 558.639 5.597 5 1 KKBF COc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994787 CNJQKRXABDQOHC-UHFFFAOYSA-N 552.428 7.325 5 1 KKBF O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(S(=O)(=O)Nc5ccccc5Cl)ccc4[nH]3)cc2)cc1 587271326 ASBWENCMDBYEEV-UHFFFAOYSA-N 520.954 6.385 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(C)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587403534 IHCWNAMNEXNSOE-LDLOPFEMSA-N 651.627 6.805 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1c(C)c(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n3ccccc13)CC2=O 587460498 NHKUXGJKIINLCP-DEOSSOPVSA-N 518.953 6.405 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 587960040 NRFXHDVCMNIKNF-WWMAXSSBSA-N 504.722 9.514 5 1 KKBF COc1cc([N+](=O)[O-])c(F)cc1[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963001384 BFUAFCRKZXVMIC-URXFXBBRSA-N 523.904 5.118 5 1 KKBF CON/C=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@@]1(C)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963014829 KAEBVDZDJTXGON-CVDOKGSPSA-N 642.543 6.030 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963041026 QDCXKRAFSNIDHS-CYEXUTLASA-N 682.676 8.513 5 1 KKBF O=C(O)CCCOc1ccc([N+](=O)[O-])c([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 963087772 BNPUNRQCXCEMHP-JSXFGMRASA-N 642.708 7.231 5 1 KKBF C[C@@]1(c2c[nH]c3ncccc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239394 QMQRSRCWTMNAJY-OOOSNSGVSA-N 635.589 5.609 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cc(OC(F)(F)F)cc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381119 PPARXWPVPOTKPE-XZWHSSHBSA-N 634.563 6.637 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772596639 BGVWDINPRHXDRI-DHUJRADRSA-N 737.234 6.951 5 1 KKBF CN(C)CCCN[C@H]1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21 1857638284 PGSAUOKKOFRICY-KRWDZBQOSA-N 616.574 5.131 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356478296 YTZIWAULTIDEEY-UHFFFAOYSA-N 540.920 13.386 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C 2356668922 GYZWNQLEQAGWGD-XPSQVAKYSA-N 568.886 10.547 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2ccccc2Br)cc1 4044063 AERQLKGCBJYAOL-VWNXMTODSA-N 557.832 5.485 5 1 KKBF Cc1cc(OCCCCCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl 59721599 MISXIRMBPSJRHF-UHFFFAOYSA-N 584.103 10.464 5 1 KKBF COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc([N+](=O)[O-])c6[nH]c7ccccc7c(=O)c56)c4c(C)c3c2c1 82181737 LFFKRZHEMULXRM-UHFFFAOYSA-N 657.775 7.634 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560924 KKASQLHJLDPKHK-MUKBVWGOSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CCCCCCOC(=O)[C@@]1(O)C[C@@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 100442320 ZHEHVZXPFVXKEY-OUWPPHQMSA-N 537.616 5.606 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CC[N+]1(C)[O-] 140959361 RNMAGZPLDYDSJT-YVSHNDLJSA-N 622.718 6.887 5 1 KKBF CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21 150524967 PLGYJPBEBJHKDV-UHFFFAOYSA-N 690.440 9.922 5 1 KKBF Cc1ccccc1Oc1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1 165224954 FFHRCTIMPMTQPK-UHFFFAOYSA-N 841.475 8.760 5 1 KKBF O[C@H](C[C@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12 169337864 CLWVBHOONGBPQC-ZUOKHONESA-N 510.305 7.903 5 1 KKBF CC(C)=CCC(/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](CC=C(C)C)C(C)(C)O)=C(C)C 255220218 ITKQGMYWKIZFRV-OKHKZFSJSA-N 687.109 14.994 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299823539 FILPLMRNGCCANH-PIZLKLAOSA-N 798.886 6.258 5 1 KKBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C(=O)O)c(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)cc5[nH]4)[nH]c23)cc1 586952811 HYNPCYVEGSEVOC-UHFFFAOYSA-N 672.675 6.803 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc3nc4ccccc4nc3cc2[nH]1 586995777 IEHXMCFHWXMTIH-GOSISDBHSA-N 532.442 6.100 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587692365 KIMDOJOFMKHTBG-OZAJXLCCSA-N 533.781 5.763 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587959501 FQETTZACGKJWEL-JTSKRJEESA-N 502.526 6.191 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cc([N+](=O)[O-])ccc1SCc1ccccc1 961754032 ZDZPUOVQEVMVLT-NDEPHWFRSA-N 531.678 7.128 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CC[C@@H](C[N+](=O)[O-])C2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719774 UPANVPNEYZLSFO-BCANSTAJSA-N 604.654 5.075 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21)c1cc(OCCCN)ccc1-4 962959964 RKZSXXAKLGNTES-DXQCBLCSSA-N 769.864 8.602 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963091066 ZLANUYIJSWUEEY-KAFYBFJGSA-N 815.747 8.564 5 1 KKBF CCc1ccc([C@H](C[C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 963233466 JWDODSWFDHDTNC-KWHHMGNGSA-N 792.197 8.187 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc2c(c1)OCCO2)CC(=O)N3 1857756977 AZSJRPBTPBRRPX-MRXNPFEDSA-N 501.535 5.273 5 1 KKBF COc1ccc(CNC(=O)c2ccc([C@H]3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1 1857769363 QGWQHTRMWSMPRY-GDLZYMKVSA-N 553.640 6.304 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O 2356509042 ZYYNEJWFGGVJQZ-BUUCERKKSA-N 893.168 6.525 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cc(Cl)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(Cl)ccc3nc12 26402029 RSRRUHBRSJYVFQ-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF C[N+](C)(C)c1cccc(C(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1 26998226 PVHCYCHLRADHFA-UHFFFAOYSA-N 513.702 7.615 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCOCC2)c(C(=O)c2ccccc2)c1 28638166 OOPNVJCAPURWSY-ZFGHASCUSA-N 656.695 6.750 5 1 KKBF COc1cc(/C=C/c2cc(OC)c(/C=C/c3cc(C)c([N+](=O)[O-])c(C)c3)cc2OC)c(OC)cc1/C=C/c1cc(C)c([N+](=O)[O-])c(C)c1 49762207 VVMVNXYWDQPALA-IPASJGFCSA-N 650.728 9.282 5 1 KKBF COc1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 72118987 KOCCDPRSHIWREA-UHFFFAOYSA-N 642.703 7.384 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc([N+](=O)[O-])cc1 82149998 PLQCDLBOGYOROG-UHFFFAOYSA-N 501.974 5.980 5 1 KKBF CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O 82170441 BAAKYBARSNVSLK-SANMLTNESA-N 662.637 5.980 5 1 KKBF CCCCCC[C@@]1(CCCCCCCCCCCO[P@]([O])(=O)OCC[N+](C)(C)C)OCC(C)(C)N1O 102229885 NDHPWZHYIQASIG-MHZLTWQESA-N 536.735 7.332 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3F)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105191255 CMQIAOWCCKKAKZ-UHFFFAOYSA-N 552.418 7.900 5 1 KKBF CCCOCCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105197797 CPLLLOUULNVAPG-UHFFFAOYSA-N 544.464 7.378 5 1 KKBF Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150544565 WOMJYJBQSUKEIE-UHFFFAOYSA-N 859.684 6.552 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150552490 QVOLEEKEIKEIEL-XHIZWQFQSA-N 892.076 12.980 5 1 KKBF C[N+]1(C)C[C@@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)[C@]2(C1)[C@H]%22[C@@H]%19c1c-%18c2c5c(c13)[C@@H]4[C@@H]7C9=C5[C@]1(C[N+](C)(C)C[C@@]%10%131)[C@H]2[C@H]%17%14 169351320 GIMJQUGFAHIIBH-WPVPKZKSSA-N 870.970 12.602 5 1 KKBF CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3sc([CH-]c4cccc([N+](=O)[O-])c4)c(-c4cc(F)c(Cl)cc4Cl)n[n+]2-3)s1 169720174 DKARSVCQWLXQEX-UHFFFAOYSA-N 651.532 7.623 5 1 KKBF CC1=C(CC/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 198268855 DCNLLBVWQNTIMR-TXFSPNAPSA-N 572.918 10.995 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@@H]%11[C@H]7%10)[C@@H]%12[C@H]9%16)c48 254043295 KHSILXMXIDDFSU-SUTUCYELSA-N 823.849 14.206 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 255249639 NWYINGBEUFKIIL-HQSGOSTISA-N 665.855 5.198 5 1 KKBF C[C@@](CSC[C@](C)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1 299828879 HLYJZNLEINAZNN-HEVIKAOCSA-N 594.641 6.324 5 1 KKBF Cc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Cl 587172291 FHCHUNIZDMUVOI-UHFFFAOYSA-N 729.187 8.958 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5cn[nH]c5cc4[nH]3)c-2cc1F 587173320 YALBMHLFUHMRMZ-UHFFFAOYSA-N 720.740 7.873 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200049 UJZORZOUJZZBBG-IBGZPJMESA-N 553.018 7.637 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cccc([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587218310 IOZCNUUOUJCGMH-PSXMRANNSA-N 656.695 7.695 5 1 KKBF COc1cccc(-c2cc([C@H](Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(C)=O)nc3c2oc2ccccc23)c1 587363190 RLOFMTIPECNEFZ-JOCHJYFZSA-N 511.490 6.388 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587686143 SKRUFOYVMWIPEU-IFHZELBCSA-N 794.178 7.067 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587753712 WLYMPBMJCHRTLH-QWXGXRTQSA-N 573.415 5.964 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccc(Cl)cc3)CCCC2)c2cc(Cl)ccc21 653816968 HVTTYAQNBGUASI-VMPREFPWSA-N 534.507 6.600 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@H](c2cnn(Cc3ccccc3Cl)c2)N1 963027362 SLBJDOXVGUALDV-CONSDPRKSA-N 560.057 5.822 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc(Cl)cc(Cl)c2)(c2ccc(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236666 MTIHRZVMUIFBAY-DWEWYUIOSA-N 762.505 8.346 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cc2ccccn2)(c2cccnc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242273 XSIOZKUCGVWKDV-RYWJPUDZSA-N 673.638 5.745 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1)[C@@H](CCC(=O)OC)[C@@H]3C 963588595 ZFTIKPOPQLXBAP-BJWWDZAVSA-N 918.033 11.227 5 1 KKBF O=C(O[C@@H]1C[N+]2(CCCc3ccc(OC(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857581288 DUUCBMCTCKTDOL-ILPZACCBSA-N 540.602 5.606 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H](O)[C@@](C)(O)CCC=C(C)C 2356432480 BMVRDJXDSMPZGO-ZAQUEYBZSA-N 570.902 11.104 5 1 KKBF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 59796508 NEKFFTDGRGZXKK-ZEQKJWHPSA-N 592.496 5.554 5 3 KKBF aggregator COc1ccc2c(c1)c1c3c[n+](C)ccc3ccc1n2CCN1CCC(C2CCN(CCn3c4ccc(OC)cc4c4c5c[n+](C)ccc5ccc43)CC2)CC1 27886564 AXXNKWJMKALKFP-UHFFFAOYSA-N 747.000 7.999 5 1 KKBF COc1cc(OC)c2c(c1Cl)O[C@@](OC)(c1ccc(Cl)cc1)[C@@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 28654340 FWALVTMOZWLTMR-DQEYMECFSA-N 612.875 6.679 5 1 KKBF CN(C)c1nc(Nc2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c(Cl)cc1C(F)(F)F 31501452 IQWKYBOMDVHGMG-UHFFFAOYSA-N 508.162 6.052 5 1 KKBF CC(C)C[C@@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O 72110932 OYKRHXHJPJWNMX-HOYKHHGWSA-N 548.640 5.379 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82149902 KBWPAOBRVNLBRH-OXCRQBJNSA-N 513.642 6.197 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85559222 YRFDBIBHTTWAQU-VBGRONELSA-O 803.095 11.792 5 1 KKBF endogenous,in-man CN(C)CCCNc1c2ccccc2c(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)c2ccccc12 95560054 NAWRGGLMWOJJLP-UHFFFAOYSA-N 521.753 8.298 5 1 KKBF CC1(C)Oc2cc(O)c3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 150628286 UOLYTWHGTVZMLC-YSOHKFEHSA-N 688.726 5.563 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165222127 DLDPTIUKWVBKFO-PMERELPUSA-N 885.459 9.404 5 1 KKBF COc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1Cl 223638665 XJLZYOKTTHHCPT-ISIXAEKRSA-N 713.443 13.221 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253868760 FWQAOOIYXMZHQQ-XEXYGXEQSA-N 857.024 7.513 5 1 KKBF O=C(O)c1cc2[nH]c(C3(c4ccc(O)cc4)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586897986 CYSCQRMYNXZABB-UHFFFAOYSA-N 504.498 5.630 5 1 KKBF c1ccc(C(SCCc2nc3cc4nc5ccccc5nc4cc3[nH]2)(c2ccccc2)c2ccccc2)cc1 586971101 UEJKBEBJSMQFCB-UHFFFAOYSA-N 522.677 7.927 5 1 KKBF CCOC(=O)C(=O)C[C@]1(c2ccc(OCc3ccccc3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963031175 WNNBQYUBNLUONZ-QDXHGFHVSA-N 665.746 6.179 5 1 KKBF CCOc1cc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963109857 PZFGRNZQUGSZDM-CJAUYULYSA-N 572.387 6.706 5 1 KKBF CC(C)(C)OC(=O)N1CCCc2cc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc21 963213055 FZHRKQFQOCNPGW-WEZIJMHWSA-N 736.734 7.246 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241607 WGWWSFDDNJKLJJ-BWHMAJKYSA-N 781.105 8.127 5 1 KKBF CCOc1cc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963840430 ADCIRKOZVAEEPS-PIKZIKFNSA-N 733.512 7.333 5 1 KKBF CC(C)=CCC/C(C)=C\[C@H](N1CCOCC1)N1[C@H](c2ccccc2)C[C@@H](O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1772598283 OZCYORJTHITAAN-PHQQWLQYSA-N 551.644 5.341 5 1 KKBF CC(=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356664070 GYSIGNCFCHZROO-JUAHGVFYSA-N 614.911 9.109 5 1 KKBF CC(C)=CC[C@H]1CC=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 2356704942 NTGKQTNJZISUML-BNJDOESSSA-N 673.126 15.482 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2480045 KNWMHVAUBIOIFD-UHFFFAOYSA-N 534.758 6.989 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 3942187 JRZHEOUJKULAST-UHFFFAOYSA-N 591.667 6.561 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4274222 NUZKGVQTACEPHV-GOTSBHOMSA-N 526.848 6.928 5 1 KKBF CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 26473000 ICSFHWOSCPAQNN-SANMLTNESA-N 529.549 5.467 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1 49937624 CEUAIVLFLZDMHT-UHFFFAOYSA-O 696.712 9.322 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(N3CCCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 82174541 VMYISFSMMCCVIF-UHFFFAOYSA-N 512.422 7.139 5 1 KKBF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCc1cc(N)nc2c1ccc1ccccc12)C3 85594065 PXYZKBBIXLCRBV-NCXXJVAISA-N 580.637 5.506 5 1 KKBF biogenic,in-vitro C[C@@H]1[C@@H](NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 105175815 UZGAGGIOHQQGJI-VPSLOSQYSA-N 534.060 6.160 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058857 RUWDOPJJXVAKDQ-ZCYQVOJMSA-N 600.300 7.812 5 1 KKBF C[C@H](Oc1ccc(F)c(F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587148450 AESWJJIUXGLINZ-ZDUSSCGKSA-N 528.467 6.263 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547828 UULVKMZUJLMUJS-WNCULLNHSA-N 517.877 5.557 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587712088 NVNDLACXNKFFIU-KPWVOAKYSA-N 543.311 5.231 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587725340 PSWNKVHFGOMVCL-BSEYFRJRSA-N 503.343 6.012 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748424 UREIRRPQRQIJSJ-AKJBCIBTSA-N 554.416 6.148 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587752288 QOINGWWMIHEXIA-HZAQMHFWSA-N 606.496 5.100 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587830270 CJGOLBPZVSEQBO-RJDVIPFISA-N 702.579 9.961 5 1 KKBF COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1COc1cc(C)ccc1[N+](=O)[O-] 963809379 WPUJTFHFCMXZSC-UMSFTDKQSA-N 635.673 6.346 5 1 KKBF c1cc2c3nc4c(cccc4cc3c1)CNCCOCCNCc1cccc3cc4cccc(c4nc13)CNCCOCCNC2 1857561606 ZYQFSZZCTLCDIL-UHFFFAOYSA-N 614.794 5.195 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC1=C(C)C[C@H](O)CC1(C)C 2356529317 BOMMYOXQLFDQOE-PXLJZGITSA-N 556.875 10.381 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)C 2356673435 NHKJSVKSSGKUCH-UHFFFAOYSA-N 540.920 13.242 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 2480565 ZHNMRHKFEYBKJB-UHFFFAOYSA-N 545.592 6.170 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4077950 APVUYBAVAZUUHR-ZCYQVOJMSA-N 578.836 6.023 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273613 FPZBYENDJKGIHQ-RPWUZVMVSA-N 553.534 5.841 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O 28525242 QGOSAVHTMUVXOO-KKLWWLSJSA-N 612.901 5.314 5 1 KKBF CSc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242447 TXUSMUFYBFYEOX-QSUDUHBFSA-N 502.589 5.411 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 82134794 OPTDFRKFFADJPJ-UHFFFAOYSA-N 507.472 5.613 5 1 KKBF COc1ccc2[nH]c3c(C(=O)NCCN4CCC(C5CCN(CCNC(=O)c6cc7ccncc7c7c6[nH]c6ccc(OC)cc67)CC5)CC4)cc4ccncc4c3c2c1 95542307 SKXKYPGTJQMLSK-UHFFFAOYSA-N 802.980 7.653 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1c([N+](=O)[O-])cnc1C)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 96926840 UQHSBHUOQPYRGX-UHFFFAOYSA-N 644.655 5.360 5 1 KKBF CCNc1nc(N2CCC(CCCC3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)CC2)nc2cc(OC)c(OC)cc12 105109482 SLYNXBNLUSUNNJ-UHFFFAOYSA-N 604.752 6.235 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1 150570564 JFGMPZKXNRGJPU-LDLOPFEMSA-N 877.533 9.487 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298650 HXMKDDKWRMCIPU-KMYPOQQFSA-N 561.594 5.313 5 1 KKBF CCOC(=O)c1c(C(=O)Nc2cccc(C(F)(F)F)c2)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 169312890 PHHJKPOGVNWSAX-UHFFFAOYSA-N 524.455 5.895 5 1 KKBF CC(C)=CC[C@H](CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 255283642 YDHWOAQKEXVUAU-NAAVVKJDSA-N 709.156 14.492 5 1 KKBF O=[N+]([O-])c1cc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c2cc1[N+](=O)[O-] 586970938 PVQSQKCREXBQKY-UHFFFAOYSA-N 510.575 6.647 5 1 KKBF N[C@@H](Cc1cccc(Br)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586985048 XDMUHMYZHCOFLD-QFIPXVFZSA-N 570.399 5.850 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059232 VKMAEVRRVATHJN-NOZRDPDXSA-N 521.404 7.050 5 1 KKBF COc1cnc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1Cl 587064739 PACSDMFOPSAVOW-UHFFFAOYSA-N 513.893 5.569 5 1 KKBF O=C(O)c1cc2[nH]c(C3(c4cccc(Cl)n4)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587085144 ZBPJDQDNHNSVJF-UHFFFAOYSA-N 523.932 5.973 5 1 KKBF FC(F)(F)c1cc(-c2ccccc2)nc2c(Br)c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)nn12 587121183 WNVKNGZCKVJEJP-UHFFFAOYSA-N 560.337 6.817 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(COc4cc(F)ccc4[N+](=O)[O-])[nH]c3cc21 587158790 JDCRSMXJSAATKD-UHFFFAOYSA-N 625.521 5.608 5 1 KKBF N[C@@H](Cc1ccc(I)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587185216 ZKSDNLTUESEEID-QFIPXVFZSA-N 617.399 5.692 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587331603 DWEIPURLUCIIMV-DYKQPOOOSA-N 691.624 7.020 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546468 QYSYKIBRFUONED-PDDLMNHVSA-N 554.942 6.233 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587547441 LLXPTKQASCNIMO-ZEQKJWHPSA-N 539.487 7.173 5 1 KKBF CCOC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621518 WJDFKUNATKCMQZ-UHFFFAOYSA-N 602.666 5.177 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587869593 KXPLOKCZLZYTQJ-UHFFFAOYSA-N 553.906 5.324 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3cccc(-c4ccccc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587962157 TWTXJIHTPUUMED-UHFFFAOYSA-N 538.559 7.103 5 1 KKBF CSc1nc(C)cc(Nc2ccc([C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)n1 963228478 SBBCSYAVLACFCO-WAQHJAAWSA-N 748.774 7.296 5 1 KKBF CC1(C)COC(CCC[C@@]2(c3c4ccccc4cc4ccccc34)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)OC1 963704827 PAOGTFRHGINUJY-KVZRGUCQSA-N 672.822 6.920 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(Br)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857546916 MCNKKACXQBQFHU-LIGDEFGWSA-N 743.687 8.638 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857575721 QWLCSEHZZUQZAV-ZVBLBKCWSA-N 641.805 7.951 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC 2356482854 VAZQBTJCYODOSV-UHFFFAOYSA-N 596.940 12.188 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4080001 RYXIWBMAEOQZIR-XNMGPUDCSA-N 537.016 5.381 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4081062 VMRMFVUGESCZTB-XTEPFMGCSA-N 584.025 5.123 5 1 KKBF COc1cc(CCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 26497286 JXZRRBRNULIVBJ-UHFFFAOYSA-N 569.633 5.773 5 1 KKBF O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1)N1CCOCC1 72120447 PYQABUBRJXYESB-UHFFFAOYSA-N 516.523 6.729 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)o1 73199126 XVXAQUHSFGFJJY-UAOJZALGSA-N 501.383 6.398 5 1 KKBF CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3onc(-c4c5ccccc5cc5ccccc45)c3C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)cn2C)cn1C 150557547 RDOFKOGVYHSAFB-UHFFFAOYSA-N 990.139 6.374 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4c3ccn4C(=O)OC(C)(C)C)cc2[N+](=O)[O-])CC1 163915000 RLJVLZWWTHFGFC-UHFFFAOYSA-N 966.602 10.189 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 164101731 WYUQRBAXMOMURA-UHFFFAOYSA-N 679.604 7.350 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3nc(c4c(=O)n(C)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 169306696 BJDDJEBBIBCQGZ-RWUBSVTLSA-N 693.889 7.901 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169718688 SQEOIKNCNRHYGE-WEZIJMHWSA-N 607.755 5.507 5 1 KKBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](NCc2ccccc2)[C@H]1O 253694593 BESWMZDSFHPGGD-UWQBZRHWSA-N 558.638 5.482 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299843459 VWMQAEAFYYKUER-XIAJIDFHSA-O 822.932 6.422 5 1 KKBF CCCC[N+](CCCC)(CCCC)Cc1ccc(C(=O)c2ccc(C[N+](CCCC)(CCCC)CCCC)cc2)cc1 299844589 INXSJFMYJSHDLK-UHFFFAOYSA-N 578.970 10.352 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3cccc4ccccc34)c2)c(OC2Cc3ccccc3C2)c1 299851629 HKQWINXNDFTRQB-UHFFFAOYSA-N 588.616 6.912 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587053066 ANYPPZWMNZIWJL-NRFANRHFSA-N 615.029 5.175 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587106462 CRGYIQUPILINEW-UMSFTDKQSA-N 629.642 8.501 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587171946 CNUVAFXYLYMOSN-UHFFFAOYSA-N 865.919 8.806 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587203261 DQIRQUYVHUOJMQ-ZUXXUJAPSA-N 785.810 5.867 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587243976 FBNHTRNPINPGOU-UHFFFAOYSA-N 524.964 7.076 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257311 GCYNIIXGHXBKDA-DHMWWSMLSA-N 867.947 5.054 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc2c1 587271953 LVLSXUHQVLZWAS-UHFFFAOYSA-N 516.535 5.740 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343415 STOBTHBFUQVWBH-MFMCTBQISA-N 543.503 5.594 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1O2 587575627 JWHPCTSLXVTMJP-DLLPINGYSA-N 574.586 5.710 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587576653 PFLDTCMMEAYNQU-BHBYDHKZSA-N 511.530 7.227 5 1 KKBF COc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587618765 UKZVPXDKUZJFOZ-UHFFFAOYSA-N 549.483 5.144 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C34CC5CC(CC(C5)C3)C4)c(C(=O)C(F)F)c2c1 587618991 AGUGZVGRLFQCGO-UHFFFAOYSA-N 559.591 5.801 5 1 KKBF CCOC(=O)Cc1[nH]c2cc([N+](=O)[O-])ccc2c1[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587646220 XLMFAMVYNFKRJJ-DHTPLPAHSA-N 565.601 7.160 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587745172 GNKIOJOCXCILBQ-SGANQWHYSA-N 515.379 6.016 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587838406 CLLRSVXJUYJWCD-MYODQAERSA-N 585.835 5.550 5 1 KKBF Cc1ccc(SCC[C@]2(c3cccc([N+](=O)[O-])c3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 962572550 PKDVDUFFHDUOQR-VWMWMKPNSA-N 671.775 7.985 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccc([N+](=O)[O-])cc3)(c3ncc(C(F)(F)F)cc3Cl)N12 962630299 DWLMHZIJTJIERM-IZZNHLLZSA-N 556.928 5.601 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccccc1)(c1ccccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680957 VKPCNERMUOXHDU-PMERELPUSA-N 562.544 6.621 5 1 KKBF C[C@@]1(CCc2c[nH]c3cccc([N+](=O)[O-])c23)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076569 HLDMISHZZSTPJE-RWESQFFUSA-N 787.762 8.881 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3cc4ccc5c(=O)c6ccccc6c6cc7ccc1c3c7c4c56)N(C(=O)c1ccccc1N)CC2 963148910 CSFAVIXPMVFFOU-MFERNQICSA-N 688.783 9.259 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963177697 DJSMDYIRSAELFQ-IERDGZPVSA-N 516.303 5.808 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCc5ccc(Br)cc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772589852 HYQSADOTBKLWKO-FOQZPGKDSA-N 948.289 8.555 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(C(=O)c2ccccc2)cc1 1772636759 ZWNZDXMRVIGCFE-UHFFFAOYSA-N 561.641 5.149 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356481091 CNYVJTJLUKKCGM-UHFFFAOYSA-N 554.903 12.133 5 1 KKBF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c(c(=O)c3cc12)c1c(=O)c2cc3c(cc2c(=O)c1c1c(=O)c2cc5c(cc2c(=O)c41)[C@@]1(C)CCCc2coc(c21)C5=O)C(=O)c1occ2c1[C@]3(C)CCC2 2356787038 BFCIJTUOUVZWRO-WQLPEFODSA-N 948.936 8.420 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4044324 KXUKFWLZZDDGHH-XTEPFMGCSA-N 544.608 5.095 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4044328 KXUKFWLZZDDGHH-IXCJQBJRSA-N 544.608 5.095 5 1 KKBF Cc1cc(NCCCCNCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1 5373229 ATGAXQWZPLBATE-UHFFFAOYSA-N 517.590 5.500 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCCN2CCOCC2)cc1 27645308 NHEIBPZLMDVOND-DNGXXSEMSA-N 558.513 6.804 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1-c1ccccc1Cn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 84671176 IAHMQTMMOZDLLZ-UHFFFAOYSA-N 716.754 9.124 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85559191 RYWHBQHFYXLTOJ-KDCFPJOHSA-O 775.041 11.012 5 1 KKBF endogenous,in-man O=C(O)CCc1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 95543253 LHRVGGDOMNNUSA-UHFFFAOYSA-N 787.851 5.039 5 1 KKBF C[C@H]1CCCC(C)(C)[C@@H]1CC[C@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C 114098714 YECRYLBCIYSJSO-UWPASDSESA-N 535.002 9.962 5 1 KKBF in-man O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(CCc3ccccc3C(F)(F)F)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299982 ZYOAMSLRSHSDJD-HUEHTOEASA-N 791.914 8.422 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 253637190 FILPLMRNGCCANH-PCRYXOLBSA-N 798.886 6.258 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299818419 SORXNHUWQSFGBC-ZCSXYACYSA-O 772.872 5.269 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587140507 LYQUWNODCPHHCC-UHFFFAOYSA-N 639.592 6.591 5 1 KKBF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c5cccnc5c5ncccc5c4[nH]2)cn3C2CC2)CC1 587172623 IQUQKZOAPWFVKQ-UHFFFAOYSA-N 533.611 5.257 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5c(cc4[nH]3)OCCCO5)c-2cc1F 587173094 UYXAFAQNQTYODE-UHFFFAOYSA-N 752.778 8.158 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1 587575905 LGURCZZDYNDVDB-SQHAQQRYSA-N 513.458 5.582 5 1 KKBF CC(C)(CC[C@]1(c2ccc(Br)cc2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)[N+](=O)[O-] 962479566 ZDSOAIGUMDJQRO-BIMVPBQRSA-N 670.560 7.184 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C[C@H]3CN(c4ccccc4)CCN31)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2 962644946 XYPLLUOIAYPTMW-CQUMZHQQSA-N 561.682 6.333 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)c1ccc(Cl)cc1 963004162 FPLATGJNDIAFJY-RUVXOYORSA-N 616.070 6.406 5 1 KKBF Cc1ccc([C@]2(c3cc(C)ccn3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219012 GOHXXQSFIVNFJU-PLGUFQJHSA-N 686.677 6.773 5 1 KKBF Cc1ccccc1CC[C@]1(c2cccc(C)c2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233523 JZDDYBIHNKFLLB-MVNOZWHVSA-N 727.770 8.271 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@]12O)c1cc(O)ccc1[C@@]675)[C@@]34O 2356778160 NQIQDWXRSDDKDA-MJPWVSNDSA-N 857.013 5.547 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 2480598 SJFABPPEGAYLHC-UHFFFAOYSA-N 519.985 6.806 5 1 KKBF CN(C[C@@](C)(CCN1CC[C@@H]2[C@@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 28122918 IEDCJTYQQDVHAW-TUTZNEALSA-N 604.773 5.076 5 1 KKBF CCN(CC)C[C@@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529448 TVNPJKSUPYBRDK-GUZYMRFCSA-N 519.685 7.263 5 1 KKBF c1ccc(COCCCNc2nnc(NCCCOCc3ccccn3)c3cc4ccccc4cc23)nc1 28647506 ZDUJJTZKKAUHIW-UHFFFAOYSA-N 508.626 5.611 5 1 KKBF CC(C)NC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)N(CC23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(CO)cc1 38144353 PZKXTAQCSCQPJA-BBMLBPABSA-N 545.680 5.040 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558772 AHOMSZWEDIDNLL-SVXFTSFPSA-O 807.127 12.240 5 1 KKBF endogenous,in-man CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccccc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccccc21 95562505 LKCRIYWVOLBWJU-UHFFFAOYSA-N 555.875 7.050 5 1 KKBF CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3c(OCCOCCOCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cccc13)C2 150600772 KMQUSSWWYBEKHN-VMPREFPWSA-N 848.979 5.999 5 1 KKBF COc1cc2nc(N3CCN(CCNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164015906 MTYKCANYXYNHRO-UHFFFAOYSA-N 689.817 6.050 5 1 KKBF COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195436794 KTFUVVLUGPZBSV-ZUMUWJRRSA-N 702.753 5.866 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221639 JRHJXXLCNATYLS-ADPQAPRISA-N 584.885 9.615 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C)cc4)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473179710 DNUUSHHCUFRDIJ-CFJJRDEKSA-N 530.729 5.590 5 1 KKBF O=C(O)c1cccc2cccc(-c3cccc4cccc(-c5nc6cc7nc8ccccc8nc7cc6[nH]5)c34)c12 586884634 VQBHBQVQAQHMIT-UHFFFAOYSA-N 516.560 7.998 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1 586958988 JVWRXHNEZRHITC-FQEVSTJZSA-N 504.584 5.897 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12 587037207 FZMYQQIDJNNHAW-UHFFFAOYSA-N 609.586 8.309 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C)oc3C)c(C(=O)C(F)(F)F)c2c1 587618446 QCQZUVGUJGTTNZ-UHFFFAOYSA-N 537.472 5.507 5 1 KKBF CCOC(=O)c1c(-c2cc(F)c(F)c(F)c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620164 QSICTJRAEONPFL-UHFFFAOYSA-N 567.473 5.286 5 1 KKBF Cc1cc2nc(NCCCO)n(-c3c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)[nH]c4cc([N+](=O)[O-])ccc34)c2cc1C 587647709 NMSFNBFEBBUHGG-UHFFFAOYSA-N 583.733 7.794 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2Cl)cc1[N+](=O)[O-] 587692863 IEFJPGWXFAZDHO-SGANQWHYSA-N 533.825 6.835 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587743825 BWFUMZYKTPOZET-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(-c3ccc(C(=O)O)c(F)c3)cc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672695 IZOIHZAEOYEXTB-LJAQVGFWSA-N 624.543 6.923 5 1 KKBF Cc1nc(OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C 1857631345 FFFLIRCYOVOWBD-UHFFFAOYSA-N 559.970 5.287 5 1 KKBF CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C 2356862666 DUSHICSIWBCOHK-RJZKRYIUSA-N 594.793 9.316 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C)C(=O)NCCCC 96023024 RKYADCQDFWAVPS-WHMAPKLYSA-N 691.870 6.953 5 3 KKBF CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4cccc([N+](=O)[O-])c4)c3C2=O)cc1 14950573 OMIOARBFYCUIPP-UHFFFAOYSA-N 535.526 5.731 5 1 KKBF CC(C)O[C@@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1OC(C)C 26273983 CSNFZDMXWPEAMV-XPSQVAKYSA-N 636.922 6.639 5 1 KKBF CN(C[C@@H](CCN1CCC(c2ccccc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc12 26668075 YAINBGJUSQZFPF-RQWLYIOSSA-N 652.644 7.918 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)CCC1 70454246 GFPJSSAOISEBQL-QSZUURRXSA-N 552.887 11.817 5 1 KKBF biogenic,in-vitro C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82134360 AVIMJALUSLHDEF-AOMKIAJQSA-N 513.520 5.991 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C/C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 150538943 IRVMXKHJIWNHKQ-AYTWDRGYSA-N 945.116 7.080 5 1 KKBF O=P(O)(O)Cc1cc2c(O)c(c1)Sc1cc(CP(=O)(O)O)cc(c1O)Sc1cc(CP(=O)(O)O)cc(c1O)Sc1cc(CP(=O)(O)O)cc(c1O)S2 150545429 RSFUXGSZQIRKIU-UHFFFAOYSA-N 872.680 6.138 5 1 KKBF CCCC[C@H](C)OC(=O)[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](C)CCCC)NC(=O)OCc1ccccc1 169359507 KVAYGODBHUQGIV-BVIJCPSYSA-N 775.878 5.515 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@@H]3[C@H]4[C@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 254050998 KUDVXUBNZGTBHL-HCPJJTJYSA-N 718.799 5.641 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](C[C@@H](O)C(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 255202561 CMAUNUILXSXQQU-SDSPMQTISA-N 901.202 12.114 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586947908 BKZACWIVSIKNDO-UHFFFAOYSA-N 653.765 5.290 5 1 KKBF Cn1nc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131022 TVKZZEYXFJJPDU-UHFFFAOYSA-N 515.274 5.451 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587141857 DJWBABQXHGYYER-BUXKBTBVSA-N 521.889 5.301 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587151429 HWCPNANMHZBBJK-UYAOXDASSA-N 524.479 6.394 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587180230 LDTGQFLZVZVUQF-MGBGTMOVSA-N 829.436 8.397 5 1 KKBF CCN(CC)c1ccc(-n2nc(-c3ccc(OCCCC[N+](CC)(CC)CC)cc3)c3ccccc3c2=O)cc1 653850184 QZBUQOCPHGMGQV-UHFFFAOYSA-N 541.760 6.934 5 1 KKBF COc1ccc2c(c1OC)[C@@](C[C@H]1CC[C@@H](C(=O)O)C1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1N)CC2 963135945 DKWSGNJIOBBAPC-FVYRCQASSA-N 559.619 5.027 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963187976 MIWCQKCUCCHZLP-MMIFJIMFSA-N 636.657 6.583 5 1 KKBF C[C@@]1(c2ccncc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229300 UINLZWLRUFKVEB-VVFBEHOQSA-N 596.552 5.128 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1 963731813 PNXFJNANTUCBIA-FRHGLMEDSA-N 773.755 5.196 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 1857767789 SKCFKORVSMQSSK-DHUJRADRSA-N 744.867 7.652 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3OC=C4C(C)(C)C[C@H](O)C[C@]43C)C(=O)O2)[C@@](C)(O)C1 2356533484 HHSNYXFHLZMNEQ-JUYJXLNASA-N 630.822 7.413 5 1 KKBF C[C@H](CC(=O)c1c(O)cccc1O)[C@@H]1c2c3c(O)cccc3oc3cc(O)c4c(=O)cc(O)c(c4c23)[C@@H]1C 2356691313 DXVDILBJEQUZBA-RFIQDPTOSA-N 512.514 5.737 5 1 KKBF Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccccc3)=NO4)c(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 72136826 XSCYIZBDNXAMEY-UHFFFAOYSA-N 638.124 6.903 5 3 KKBF COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4 3955489 SIHPNVHZKXZMMW-DBGXEVAWSA-N 643.831 6.938 5 1 KKBF in-vivo Cc1nc(C)c(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c(-c2ccc([N+](=O)[O-])cc2)c1C(N)=O 27195359 XAFOTAKURAOBIE-UHFFFAOYSA-N 591.712 5.575 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCC[C@H]1OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O1 28759558 RIGYYDBUJVIUEP-KKUPVABUSA-O 504.669 6.381 5 1 KKBF O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 72140943 KKJRYBKVWVEPGB-UHFFFAOYSA-N 621.619 7.735 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)\C=C/C1=C(C)CCCC1(C)C 85591420 ANVAOWXLWRTKGA-SUEVBEGCSA-N 536.888 12.462 5 1 KKBF C[C@H](CCC(=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](OCc2ccccc2[N+](=O)[O-])C[C@H]1C[C@H]3O 118919818 XRDNRVRGJIOQLM-QCWWWFLGSA-N 543.701 5.581 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC 145447980 ICSVGZGOGZESCK-QETIOTSESA-N 600.972 12.636 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1)OCc1ccccc1 163552964 TVMOSMQOEIXDDL-SANMLTNESA-N 685.681 6.128 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165271015 PSGKLZAFCNZUHI-UHFFFAOYSA-N 861.893 9.105 5 1 KKBF C[C@@H]1[C@H]2c3cc4c5c6c3C3=C7c8c9c%10c%11c%12c%13c%14c%15c(c-5c5c%16c%15c%15c%17c%18c%19c%20c%21c%22c(c(c8c8c%22c%22c%20c%18c%18c%15c%14c%11c%18c%22c%108)[C@H]72)[C@H]1[C@]%211CC=%19[C@@]1([C@@H]1C[N+](C)(C)C[C@@]451)[C@H]%16%17)[C@H]%13[C@@H]6[C@]31C[N+](C)(C)C[C@@]9%121 169352374 WHAFRQRFFOYWQH-CRTKGTBOSA-N 867.023 11.804 5 1 KKBF COc1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N+]8(Cc9ccc(OC)c(OC)c9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1OC 169358316 PZQLMQHTASUMAA-QWYAOPKLSA-N 889.150 8.000 5 1 KKBF CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NCC)C(CC)=N1 169716174 GOVUFOVJPSPZAS-AMAPPZPBSA-N 691.917 7.718 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CC[C@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O)C(=O)O 238739026 LLMLROWZNRMKPX-DZEDPCNMSA-N 639.797 6.966 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](Oc3ccc(F)c(F)c3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587152192 XJDPCFYLBJKJSB-YTTGMZPUSA-N 590.538 7.292 5 1 KKBF O=C(N[C@@H](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587166349 BJLXEYMQVRVDIB-PMERELPUSA-N 579.635 7.621 5 1 KKBF CC[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)n1cc(I)c(C)n1 587184940 NIEVWABNOJBENN-QHCPKHFHSA-N 620.403 5.954 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587200411 GEMHIULGURIECG-LHEWISCISA-N 728.809 8.287 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587222477 KDVSAVWPPWQZPT-IZLXSDGUSA-N 699.562 5.115 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587533197 OQMSWHGGVHDPFO-HUESYALOSA-N 676.677 7.793 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587613990 QMXRPMDQKMALLF-LSYYVWMOSA-N 531.542 6.172 5 1 KKBF CCOC(=O)CC[C@@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962567246 CYMPNWGVLQQXSV-RRTCDKLQSA-N 651.672 5.846 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccccc2[N+](=O)[O-])N1C(=O)c1ccc(Cl)cc1 963024466 VCVWNFXFKSIVCI-XWLFQGTPSA-N 602.043 6.016 5 1 KKBF Cc1cccnc1C[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222626 ZGPYNUVOOAGJIE-CMVGPNDKSA-N 624.606 5.630 5 1 KKBF COc1ccc(-c2nn3ccnc(Cl)c3c2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963226747 PYVNPQHEEWRKMJ-VCTRWQRLSA-N 793.145 6.939 5 1 KKBF CN(O)c1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963228878 FGMWHWSNVMIGQV-XCZPVHLTSA-N 626.578 5.384 5 1 KKBF COc1ccccc1/C=C/C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772610021 JPYRVUWFSUOEJM-QGOAFFKASA-N 632.720 5.578 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356706316 BOVRCQYBOHNUIF-XWTVRQILSA-N 600.884 8.655 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4080110 OMJKBLTWLUZLHC-FYYLOGMGSA-N 563.872 5.284 5 1 KKBF OCCNCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27652497 YZUOEQJKTDKUNB-FEZSWGLMSA-N 518.448 5.663 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82148512 MIGKNCHHBWKVIH-UNKRFLAVSA-N 529.641 5.516 5 1 KKBF COc1cc(C[C@@H]2CCCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC 82149010 XRIPWOSGXFVJPA-SJCJKPOMSA-N 602.232 6.004 5 1 KKBF COc1ccc2c(c1)nc(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n2Cc1cc(-c2ccc(F)cc2)no1 95591041 GXQPOOVBQNXUAX-UHFFFAOYSA-N 521.486 5.855 5 1 KKBF Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCCO[N+](=O)[O-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95617185 NZUZRIOXVZBCES-UHFFFAOYSA-N 775.909 12.226 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 95661112 ORAKUVXRZWMARG-ZNESFSIESA-N 552.887 11.433 5 1 KKBF in-vitro COc1cc2c(cc1OC)[C@H](Cc1cc(OC)c(OC)c(OC)c1)C[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)C2 150339725 BNPKDLVJCUTYOP-XOPNPHMOSA-N 1029.280 9.029 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 150537407 WKLDVJFSODUIPW-CKBFUAOLSA-N 934.145 5.185 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165332132 QEEKNPQNKYFVPW-UHFFFAOYSA-N 861.893 9.105 5 1 KKBF CCOC(=O)C1=C(C)N=C(c2ccccc2)/C(=C(/O)OCc2ccccc2)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 169715056 JTRVEBOHWQQTPF-CKNRAUSISA-N 524.573 6.551 5 1 KKBF CCC[C@H](CC)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](CC)CCC 299805151 XRUFIMADJGLPLH-AUAHOFGGSA-N 775.878 5.515 5 1 KKBF Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2c3ccccc3cc3ccccc23)cc1 473118046 KLRZKYAMXPXPPA-PSXMRANNSA-N 678.770 8.274 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(C)C 586922909 YMPYTTZUGXEHNM-VVVVAMJTSA-N 725.780 8.102 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327000 NXELICRHMAFCSY-UHSQPCAPSA-N 547.922 6.182 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587576656 PFLDTCMMEAYNQU-POURPWNDSA-N 511.530 7.227 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587613991 QMXRPMDQKMALLF-NAKRPHOHSA-N 531.542 6.172 5 1 KKBF CCCCCCc1c(-c2sc3c(Br)sc(Br)c3c2F)[nH]c2cccc([N+](=O)[O-])c12 587646165 WBPJQGOOJWUAHZ-UHFFFAOYSA-N 560.308 8.806 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587668648 DSKVWHWEEGFDHF-UHFFFAOYSA-N 621.071 6.213 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccc(F)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 653793987 XDPUXZMTRVTTNM-BVRKHOPBSA-N 537.591 7.356 5 1 KKBF CC=c1c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(=CC)c1C)=C2 685933115 WPVGKSBEZSOQJZ-UHFFFAOYSA-N 566.702 1.496 5 1 KKBF in-vivo COc1cc2c(cc1OC)[C@H](c1c(Oc3ccc(C)cc3[N+](=O)[O-])n(C)c3ccccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680941 VHIGWLWMGYTWFG-JGCGQSQUSA-N 645.634 8.011 5 1 KKBF COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OCc2cccnc2)c1 963219718 UGSFWYNXYGEDAN-VBTAUBHQSA-N 718.675 6.541 5 1 KKBF O=C(O)[C@H]1CCC[C@]2(CC1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963227573 QGYGOHIGFVEBSK-PBLZRPOKSA-N 631.594 5.329 5 1 KKBF COc1ccc(CC[C@@]2(c3cc(Cl)ccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963241486 UIJCLBFNNYNZRA-ROUMXBAISA-N 784.605 8.661 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@H]1c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2 1857618470 IYDYCRSCRZSJEV-QWKHHPMFSA-N 838.870 9.837 5 1 KKBF C/C=C1/C[N@+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)C4)C[C@H]1[C@H]3C(=O)OC 1857762986 GYVPMQIAEAEJLC-XBNXSNTFSA-N 673.878 6.120 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC 774811 JXSGPKJKNZNOAZ-UHFFFAOYSA-N 565.966 5.679 5 1 KKBF O=C(O)c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)cc1 27864475 PKKNCFPBAVZQJW-UHFFFAOYSA-N 568.474 6.269 5 1 KKBF O[C@H](COc1ccc(C(c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCC1 28529169 ADGSCFWBRFHBMB-CUHZQRDBSA-N 630.829 6.844 5 1 KKBF O=C(CCCN1CCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCCN6CCCC6)cc5)c4[nH]c23)cc1 49679291 YKVJRFQLZRDQKP-UHFFFAOYSA-N 741.893 6.815 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135422 AMVIJUDBVGZKJI-QZTJIDSGSA-N 527.547 6.333 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149020 SEPQUFOBBQSVHD-MOPGFXCFSA-N 508.022 6.011 5 1 KKBF CC(C)(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O 95539224 TWIYTIDVJWYGMP-UHFFFAOYSA-N 794.950 7.467 5 1 KKBF CCCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCCC 95542080 KVAYGODBHUQGIV-NSIYGSDQSA-N 775.878 5.515 5 1 KKBF COc1ccc([C@@H]2S/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 103217186 DKUYJXVSQRAVNE-CLNXTWJPSA-N 537.597 6.231 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198138 KDTPFVQJIGACMU-JKDBKWGBSA-N 571.703 7.342 5 1 KKBF N[C@H]1CC[N@@+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 253675972 LGFIAHMCUPANBI-KUSTZVESSA-O 766.841 5.841 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@+]6(Cc7ccc([N+](=O)[O-])cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 253896505 NJSFLPPGJOTCQD-IEMAQUMOSA-N 859.040 7.878 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)C[C@@H](O)CC(C)C)[C@@H]3C 299808788 SGQOVVBPYNIZEW-VSEKSAJZSA-N 903.218 12.039 5 1 KKBF COC(=O)c1ccc(Oc2ccc3nc([C@@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c3c2)cc1 587053365 DFIOWTRGKXVRIV-QHCPKHFHSA-N 522.945 5.831 5 1 KKBF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587242674 ZAAVLJXPHCZHKI-UHFFFAOYSA-N 579.565 6.565 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587245331 UMBBCNKFBRKGHE-UHFFFAOYSA-N 569.415 7.185 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)c(C)c2c1 587618441 PYYKDVACIZEWDN-UHFFFAOYSA-N 571.826 5.742 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680526 OQNLBWGHMUKKMX-MCMMXHMISA-N 520.196 6.085 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587750097 GKONQKKKEQUVHB-WVDZOPJMSA-N 553.428 7.117 5 1 KKBF COc1cc([N+](=O)[O-])c(F)cc1[C@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963001381 BFUAFCRKZXVMIC-QPPBQGQZSA-N 523.904 5.118 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356620332 NMMZEYGYFYIADS-UHFFFAOYSA-N 532.856 12.162 5 1 KKBF Cc1ccc(S(=O)(=O)N(CCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1 13522126 IHLDTDMPOWPHOD-UHFFFAOYSA-N 503.712 5.601 5 1 KKBF COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)N(Cc1ccc(OCc2ccccc2)cc1)Cc1cccc([N+](=O)[O-])c1 26144298 FEEHJOCRGIBGCJ-PMERELPUSA-N 591.705 6.413 5 1 KKBF CN(C)C(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1 27323999 PBZQLPZWMGBOKG-DEOSSOPVSA-N 533.606 5.039 5 1 KKBF COC(=O)[C@H]1Cc2c(ccc(OC)c2Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 27718712 CTLDUBFDLUTHIK-HHHXNRCGSA-N 552.583 5.654 5 1 KKBF CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC(C)(C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1 36161296 FQHHQKOASLDQEQ-UHFFFAOYSA-N 596.775 6.323 5 1 KKBF in-vitro CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36189690 LKNFDSRIORPFMJ-NBEIEPDNSA-N 563.661 6.835 5 1 KKBF O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc(Cl)cc4)csc3ncn12 49757108 ZXDYRHXYMXHKJX-UHFFFAOYSA-N 521.621 6.303 5 1 KKBF CC(C)(C)c1ccc2c(c1)[C@](OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O 72126849 PUJWNBIPRAQREZ-SSEXGKCCSA-N 535.040 6.192 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1[C@H](C(C)(C)O)CC[C@]1(C)O 73276512 VDFVQEJGOSCZNZ-BARGGLKRSA-N 570.902 10.793 5 1 KKBF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135808 ZJUOABCKIXQDGY-IRXDYDNUSA-N 513.520 5.801 5 1 KKBF CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95573418 UUBKUPJIHSDBLJ-OZMGXUMRSA-N 537.111 6.943 5 1 KKBF O=c1c2c(oc(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2 100764561 IRWZLCPCRDRYIO-DEOSSOPVSA-N 524.595 5.255 5 1 KKBF COc1cccc(CNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC 104960962 FFAIQKIOOWAWRO-HSZRJFAPSA-N 592.699 5.084 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4C(F)(F)F)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197742 HCYXGYAKSQQZCB-UHFFFAOYSA-N 593.587 7.490 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)c(OCc2ccccc2)c1 169441529 XZYSFMXWWNIFSW-UHFFFAOYSA-N 512.518 5.792 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@@H](C)O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C 238738083 AYSILXMTFTVUSA-SBSJHUAUSA-N 813.052 10.969 5 1 KKBF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c12 587167769 CVBQHULZPTUOSR-UHFFFAOYSA-N 513.580 7.200 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587221074 FMFUFQHXOZDZKA-MHZLTWQESA-N 508.509 6.238 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587544463 DVYOFYVEXNLWOT-ZEQKJWHPSA-N 523.419 6.814 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccc(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663726 NYKCOOVIWCTBCH-UHFFFAOYSA-N 558.635 6.112 5 1 KKBF CNc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587744713 FJLQYXKLRVBLOS-OZAJXLCCSA-N 514.351 5.062 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1[N+](=O)[O-] 587745090 GGWOAYUHFGOPRF-SHACYNPGSA-N 501.352 5.708 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587746384 JRJUIWYXHFBFED-PSTIOWGYSA-N 677.483 6.600 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587747187 MZNXVMSZGREJCH-QUGAMOGWSA-N 525.422 5.447 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccc(OCc4ccccc4)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587784317 PWIYXTTTZLGNTH-NVNXTCNLSA-N 580.596 7.594 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 962564661 APMUWZURFHHIIV-BNHMMOKISA-N 615.617 6.681 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(CCc3cc([N+](=O)[O-])ccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670042 BVEZBEONFLMQNY-SANMLTNESA-N 512.484 5.519 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cc([N+](=O)[O-])cs2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962706482 GRNCNRGBIJUFRO-BHBYDHKZSA-N 618.662 5.862 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962721231 WRLMODRPZHKSIB-SLPFEWDZSA-N 766.823 6.775 5 1 KKBF NCc1ccc(COc2cccc3c2CC[C@]32c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229312 UMDNBZQRJTVRDL-FJOUAFLFSA-N 742.741 6.697 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)c2ccccc2C[C@H](C)N1CCC)[C@H](CCC(=O)O)[C@@H]3C 963238268 ZXHSIWUFSWTHMF-PTWIOZSPSA-N 693.936 9.816 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C 2356465552 ZAYHYNGKERKFHJ-MPQUPPDSSA-N 570.902 10.771 5 1 KKBF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 17307119 NEKFFTDGRGZXKK-BVAGGSTKSA-N 592.496 5.554 5 3 KKBF aggregator CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215041 CECXRBPYFSCFOR-KAYWLYCHSA-N 525.646 6.240 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1Cc1ccccc1)CCCN1C(=O)c2ccccc2[C@H]1Cc1ccccc1 26272794 FOISSSBONMABSW-NDOUMJCMSA-N 701.012 8.359 5 1 KKBF CC[C@@H](CO)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27639338 LOFIVSICKDEZAK-TZNXYDMDSA-N 503.433 6.852 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)NCc3ccccc3Cl)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82135907 YIAAOABLGRXXRN-UHFFFAOYSA-N 501.974 5.598 5 1 KKBF O=c1cc(-c2ccc(OCCOCCN(CCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)Cc3ccc([N+](=O)[O-])cc3)cc2)oc2ccccc12 95554511 KHPBVXPXMLOOJI-UHFFFAOYSA-N 768.819 8.135 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961353 TVJDOLAAALOBHS-QHCPKHFHSA-N 550.706 5.757 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169718691 PQRXHDGVJRPPSF-JHOUSYSJSA-N 608.739 5.805 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 238732463 ZZHTZLBMNAUOKJ-POLPMDIISA-N 624.694 6.156 5 1 KKBF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H]([N+](C)(C)[O-])[C@H]2O)CC=C1C 255287091 ZHYBGXNBTAWKIU-DCCQKBNRSA-N 517.707 5.013 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c5ccccc5c5ccccc5c4[nH]3)cccc12 586944708 YGSSAXDROFGNGZ-MHZLTWQESA-N 551.716 6.237 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(F)c(Br)c2[nH]1 586949569 YWEHPBZJELGYKB-UHFFFAOYSA-N 505.325 5.149 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012283 WZEBCTKAGHJSQF-LHHVKLHASA-N 563.055 6.289 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)cc([N+](=O)[O-])c1 587135526 FVBMSOOOISLXBP-UHFFFAOYSA-N 505.141 6.778 5 1 KKBF O=C(N[C@@]1(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237630 ZMIZCCLRSISRJS-YTTGMZPUSA-N 548.574 6.729 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3cc21 587267341 XFHXDNCLSXEDNH-PBNKOMEISA-N 695.597 5.332 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(CC(=O)c2ccc(O)c(CCC)c2O1)C4)[C@@H](CCC(=O)OC)[C@@H]3C 587479839 CTGOUGVSPJBVPU-SIPRAIDFSA-N 724.902 9.831 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753943 XFKQVSTXUVQPMG-MPBGBICISA-N 504.356 5.858 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@@H]2Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 587937250 ONLCEWVYECEZGO-XFKJAIHHSA-N 920.774 8.054 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21)c1cc(OCCCN)ccc1-4 962643245 PWDMVQSZSTZMNZ-CRKOEVGVSA-N 754.887 7.579 5 1 KKBF Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cc3[C@@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)cs2)cc1 962723071 ZTZPZEJLGGMJPK-NGQVCNFZSA-N 574.747 7.273 5 1 KKBF Cc1ccnc2c1CCN[C@H]2c1cc([N+](=O)[O-])ccc1SCCSc1ccc([N+](=O)[O-])cc1C=O 963072694 ULKGHQPWCZDQCZ-DEOSSOPVSA-N 510.597 5.138 5 1 KKBF CCCCCc1ccc([C@]2(c3cccc(C)n3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212396 DNHGUPLENPZZDK-ZMEFLVBSSA-N 742.785 8.197 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2c3ccccc3c(C=O)c3ccccc23)N1C(C)=O 963315938 IFAKVBRXTDUGMQ-YLJLHNITSA-N 787.847 6.698 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cccc(OC)c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963362934 ATINXLUOJVRSLD-JDXGNMNLSA-N 580.593 5.747 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCNC(=N)N)[C@@H](CCC(=O)OC)[C@@H]3C 1857603909 MPHUQZWMSPXTCL-OFVILXPXSA-N 708.864 5.684 5 1 KKBF O=C1c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cc4c([N+](=O)[O-])cccc4c(c23)C1=O 27522482 RNZVRHNAKOOCKU-UHFFFAOYSA-N 710.703 5.577 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560081 DMULDNPMYQMFAE-YCAHXJLUSA-O 807.127 12.240 5 1 KKBF endogenous,in-man CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@H]1O[C@]1(C)CCC=C(C)C 86021100 KAOPTJGOSUTKJR-QAQVMGEXSA-N 552.887 12.149 5 1 KKBF endogenous,in-man CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 87515156 YLUSVJDFTAATNS-WVMAMMKNSA-N 600.884 8.970 5 1 KKBF in-vitro O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Br)cc1 96929734 NXNFSMGZKNWGHP-HXUWFJFHSA-N 551.328 5.960 5 1 KKBF CCCCCc1nc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 105198076 GUCKZEJNLWOEIZ-KGNCDSPYSA-N 503.647 7.231 5 1 KKBF O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1 150524451 ITFHGSGWNBNFCM-DIPNUNPCSA-N 855.483 7.651 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c-3[nH]c(=S)[nH]c1=O 150540357 PUTRBDOXNQXVEL-FGZHOGPDSA-N 626.636 5.359 5 1 KKBF COc1ccc(CCNc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc3cc(OC)c(OC)cc23)cc1 164067663 PNHFUNQBAPYGJC-UHFFFAOYSA-N 642.757 5.574 5 1 KKBF CCCN(CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@@H]1CC=C(C)CC1 169306344 GWSZOVRIINKFTA-LMSSTIIKSA-N 546.756 8.178 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 585663362 OENHQHLEOONYIE-NTVMVYNVSA-N 536.888 12.606 5 1 KKBF in-vitro CCOc1cc2oc(=O)c(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2cc1Br 586999046 SURNVLOWARMCQA-UHFFFAOYSA-N 509.110 5.168 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325964 INZORODEPSRGBL-LSYYVWMOSA-N 533.895 6.094 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587331503 HMGXCSZTHYRPKD-BDYUSTAISA-N 507.876 6.535 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C 587872082 ISMSQUVNFNJWOG-UHFFFAOYSA-N 510.547 5.403 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O 936069795 IWZRTQIXVDXLNL-UVBJUVBESA-N 556.919 12.357 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)N1 962693770 AYLPEZVVMDOERF-NOZRDPDXSA-N 502.464 5.618 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CCS(=O)(=O)c2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1 963175947 MVYLCJMSCZJTHW-GBXCKJPGSA-N 603.402 5.627 5 1 KKBF CN(C)c1[nH]c2cccc(Br)c2c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227749 FDXWJYZQNWTBHQ-FREGXXQWSA-N 742.539 6.868 5 1 KKBF CCCCc1ccc([C@]2(c3cccc(OC(C)=O)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240828 RYNFXQDLBSLBIT-VCRWUWJOSA-N 771.779 8.029 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCC(C)C)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772587026 FKXUMPQUJWDTEN-BQKXBGLYSA-N 835.376 7.248 5 1 KKBF Cc1ccc(C(=O)Oc2c(Br)cc(Br)cc2CC(=O)Nc2ccccc2[N+](=O)[O-])cc1 1772593687 YTLWJFDLPPWRTD-UHFFFAOYSA-N 548.187 5.829 5 1 KKBF CC(C=CC=C(C)C=Cc1c(C)ccc(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)cc(O)c(C)c1C 2356506305 AATNFCIRDPNDRP-UHFFFAOYSA-N 544.823 11.423 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356556756 NYTQKXXVJXMQSW-CTJVLRSZSA-N 983.469 14.650 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(O)c(OC)c(OC)cc4c(=O)c3c2O)cc1OC 2356632981 WGZOLBVZNBDPKN-JOCHJYFZSA-N 590.581 5.295 5 1 KKBF CO[C@@H]1[C@H](OC)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H]1OC 2356640192 RHSITNWTDJESCJ-ZHFXUAEDSA-N 745.054 10.067 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356671960 QKSYRDNACIUQLX-DIPNUNPCSA-N 548.855 11.133 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 775325 YEGHKJCRQBUUOP-UHFFFAOYSA-N 503.486 5.320 5 1 KKBF O=C1Nc2cccc(Cl)c2/C1=C\c1ccc2ccc3ccc(/C=C4/C(=O)Nc5cccc(Cl)c54)nc3c2n1 102025650 GGJIHYZPXXKEPJ-IWGRKNQJSA-N 535.390 7.075 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105163805 HJZUOAMUCOKMAU-UHFFFAOYSA-N 549.553 6.653 5 1 KKBF CO[C@H](CCOCCCCCCCCCCCCc1cccc([125I])c1)CO[P@](=O)(O)OCC[N+](C)(C)C 150623187 OSMOSINLZUBKNG-UJCIESSUSA-O 654.604 6.996 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CN(C(CF)CF)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165393064 DXZHXBIUQUEHGO-PGUFJCEWSA-N 957.929 7.996 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\c1ccc(O)c(Cl)c1 238778291 CIBXARRNZIZGSW-FFVZZOELSA-N 685.389 12.615 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@H]3[C@@H]4[C@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 254051008 KUDVXUBNZGTBHL-NXXGXSTNSA-N 718.799 5.641 5 1 KKBF C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)cc1Cl 473153240 ZDLNVESMULKSCP-UHFFFAOYSA-N 515.402 7.974 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c12 586975782 JIQQRPVNZLGLSQ-UHFFFAOYSA-N 594.101 7.328 5 1 KKBF CCCCCCOc1ccc(Br)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586982402 VMCGIUPTOBITKW-UHFFFAOYSA-N 627.491 8.234 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057128 NUWJOEYXIZCILM-SUYBVONHSA-N 578.503 8.238 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ncccc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587107628 DFRAPIVARIQULM-UHFFFAOYSA-N 517.419 5.926 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587513745 UKAJIFOSLVUNQY-YTTGMZPUSA-N 525.601 7.480 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587667675 PITXBWGIGKJGLL-UHFFFAOYSA-N 615.668 5.322 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587748112 SLPHUJQDPFMXNZ-AKJBCIBTSA-N 563.468 5.351 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O 936069772 CGEVWQFVGBQXOA-NATQPLCBSA-N 584.929 11.758 5 1 KKBF in-vitro CCOC(=O)c1cccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 962478597 XAIRAWDSMGOJPI-BYHBGFKFSA-N 669.690 6.719 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cncc(F)c2)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218117 GBFOPJMVJCYYQG-VCTRWQRLSA-N 640.580 5.657 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)c3ccc4ccccc4c3O[C@@H]2c2ccc(N3CCCC3)c(O)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227526 QCXMSXYUOGXYEB-OJCPDAIESA-N 848.821 8.140 5 1 KKBF CCOC(=O)CCC[C@]1(c2cc(C)ccc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227671 QQMLONXFUCXIFU-GSSDHLSPSA-N 723.735 7.063 5 1 KKBF CC[C@]1([C@H]2C(=O)CC[C@H](c3cccc(Oc4ccccc4)c3)C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230703 HMCDURPVIMDSIN-ZGFHBDIXSA-N 811.800 8.199 5 1 KKBF CC(C)=C[C@H]1C[C@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 2356478765 QSAFXQIKPWJREW-DVBGFMBJSA-N 620.610 7.038 5 1 KKBF CC(C)=CCc1c(O)c2c(c3c(=O)c4c(oc13)oc1c3c(c(O)cc14)OC(C)(C)CC3)OC(C)(C)CC2 15206081 MTSZSTIZEBFMKJ-UHFFFAOYSA-N 504.579 6.820 5 1 KKBF biogenic CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135420 AMVIJUDBVGZKJI-ZWKOTPCHSA-N 527.547 6.333 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148675 YAHMXHCRFSJXLS-MSOLQXFVSA-N 503.559 5.043 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCCCC4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163650 XKSKCQNTRMSSBQ-UHFFFAOYSA-N 503.584 5.850 5 1 KKBF O=c1c(-c2ccccc2)c(O)c2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 102208972 JGRIJLIBOGXMCX-UHFFFAOYSA-N 516.517 5.178 5 1 KKBF CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-] 150580088 WFNXNJFAMBCPBZ-RWYGWLOXSA-N 855.099 8.894 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586906836 FIZYXHDIYSGSJW-KDUJXUFJSA-N 638.765 5.057 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(Br)c([N+](=O)[O-])c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586911788 SZOSZDKCSJYUNW-UTKBJGKPSA-N 692.648 5.139 5 1 KKBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)cc1 586944910 QTPNXLNHFIFUQH-UHFFFAOYSA-N 505.599 6.217 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 586948290 GIZDVKDGBQHJQY-UHFFFAOYSA-N 527.431 5.296 5 1 KKBF Cc1cc(Br)ccc1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586980585 BDYZXBINANQGDO-UHFFFAOYSA-N 571.383 6.495 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587119348 SVBZZPUTIJGBBQ-SECBINFHSA-N 555.380 6.562 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587165437 VMZSYIPHWDOBEB-UHFFFAOYSA-N 507.323 5.710 5 1 KKBF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587409187 KTISCHZVNUONGT-SANMLTNESA-N 567.620 5.167 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c1)CC2=O 587472705 LCWXKWNTNOGSCS-NDEPHWFRSA-N 501.583 5.282 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587542747 AZWDPTKURYFLED-IGKIAQTJSA-N 553.514 7.314 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(Br)cc3)c2c1 587619960 MROOZAWLSCQBGG-UHFFFAOYSA-N 580.363 5.817 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587677005 JQHZSYIDURWUIZ-FVINQWEUSA-N 510.157 6.143 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587754649 ZQXNTKNENWAXPC-LFPIHBKWSA-N 533.398 5.103 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1nn(Cc2ccc(C)cc2)cc1[N+](=O)[O-] 587859972 KHQLMVDIWFQWMO-UHFFFAOYSA-N 500.342 5.406 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1 587865546 BASVXSPQXCQASE-UHFFFAOYSA-N 501.417 5.736 5 1 KKBF COc1cc2c(cc1OC)[C@]1(CC(=O)c3c([N+](=O)[O-])cccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676744 NRIWUWWXTOQIGI-AREMUKBSSA-N 526.467 5.159 5 1 KKBF Cc1cc2c(cc1C)N[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCC[C@@]13c1ccsc1CCN3Cc1cccnc1)N2 962996279 ONLUCZMNCKPGST-JHOUSYSJSA-N 563.727 7.639 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cnn(-c3cccc(Br)c3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218267 QPEMDVBAVIPNJE-MFMCTBQISA-N 726.496 6.507 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356491500 KIFXLIDQNLMTHV-AMAPPZPBSA-N 584.885 9.684 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356706816 UHUTZRAVSUSRQE-QIXIWIEXSA-N 726.995 8.094 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@@]46CCC[C@]7(C[C@H](O)[C@@H]4C[C@@H]5O)[C@@H]6C[C@@H]4[C@H]5CN6C[C@H](C)CC[C@@H]6[C@](C)(O)[C@@H]5CC[C@H]47)cc3cc12 2356822109 FSKYKEMVVTVNDS-HFKQCVMLSA-N 786.198 11.281 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273615 FPZBYENDJKGIHQ-ZEQRLZLVSA-N 553.534 5.841 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273687 TVFMDURIFYJCKK-XZOQPEGZSA-N 537.491 5.552 5 1 KKBF CCCCCC[C@]1(CCCCCCCCCCCO[P@]([O])(=O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O 101969720 ZQKBUBHMGHZSER-GDLZYMKVSA-N 562.773 7.865 5 1 KKBF CCCC[N+]12CC[C@@]34c5ccccc5N5[C@H]6OCC=C7C[N+]8(CCCC)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@@H]6[C@H]7C[C@@H]%108 169352337 XMZYCWLNJUEJHA-RWMKRHMXSA-N 698.996 6.896 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 586929844 BIEJRQJJADOMNL-UHFFFAOYSA-N 666.756 6.533 5 1 KKBF CN(C)c1ccc([C@@]2(Cc3nc4ccccc4c4ccccc34)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587339037 QYLMRQJPNYODMA-ZEEKBPLESA-N 568.648 7.796 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340341 HHLBKAOJRPNOHJ-FXIGIRTNSA-N 581.552 6.149 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579369 ZDNCBGBLZSDCEK-ZBLYBZFDSA-N 506.511 6.000 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609653 OSTLLPATVJMLJF-CHGHPAACSA-N 732.653 6.800 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2Cl)cc1[N+](=O)[O-] 587693990 KOGHRSGEGWEZBS-MQNRADLISA-N 533.825 6.835 5 1 KKBF COc1ccc(CCC(=O)N(c2ccc(Br)cc2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 653760867 IKTKWRDEWFJXQH-GDLZYMKVSA-N 594.506 6.522 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2c(Br)cccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 962471307 DALWBZHQSCQGKW-LEAFIULHSA-N 600.425 6.102 5 1 KKBF CCc1ccc([C@@H](C[C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 963233471 JWDODSWFDHDTNC-SJFSYCSPSA-N 792.197 8.187 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(-c3ccc(Cl)cc3)nc3sc4ccccc4n23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241536 VSBCUHKIPGKZJV-BFGHFXMOSA-N 788.194 8.741 5 1 KKBF O=c1nc(N2CCC3(CCN(c4ccc(F)cc4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857574677 YLEHTHVCLNOWGT-UHFFFAOYSA-N 508.497 5.220 5 1 KKBF CCCCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CCC(=O)O)CCC(=O)O)[C@@H]3C 1857767877 SQCFXOCQCDVLTG-KMDNEMHUSA-N 765.952 8.724 5 1 KKBF COc1cc(C[C@H](Cc2ccc3c(ccc4cc5ccccc5cc43)c2)C(=O)C[C@@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356500621 YQXCNTGPTTZKQR-COCJHVOVSA-N 693.840 8.726 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356602812 MMYRDQLKHIDOMP-IVUNMTBWSA-N 618.899 7.673 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@H](CC(C)=C(CO)CO)C2(C)C)C1(C)C 2356759485 TVDRORHNCXFEQK-NZCKGYRVSA-N 719.151 14.106 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)C(C)(C)O 2356805023 ZNJFCHTZWZJRIK-NCRNUEESSA-N 637.005 12.296 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356852273 QOSQDJPMXJEBDY-JVKBCILWSA-N 771.059 12.084 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153559 BHZXNQVYRANRFM-XMILDSSWSA-N 537.544 5.119 5 1 KKBF COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1 27519722 VHRHEGSDFCFAHP-NDEPHWFRSA-N 573.675 5.143 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 44417222 LMYCSTXQELVSKK-UHFFFAOYSA-P 618.774 6.908 5 1 KKBF CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)C2=O)CCCCC1 49762160 FANMQRSNMHKZCR-BKUYFWCQSA-N 583.610 6.421 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccccc4F)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198741 HDTDQUXWTYULCG-UHFFFAOYSA-N 557.607 6.653 5 1 KKBF CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 150583258 HSLKXZLZJFDIRY-UHFFFAOYSA-N 899.148 14.432 5 1 KKBF O=c1c2ccc(Cl)cc2sc2c(N3CCC(CCCC4CCNCC4)CC3)nc3ccccc3c12 473169041 LXADXPZZEDOCJI-UHFFFAOYSA-N 506.115 7.003 5 1 KKBF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587058891 RZARSCUXUNEUFL-NSHDSACASA-N 523.170 7.473 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587138580 MIVXQWHKLJEJEJ-SANMLTNESA-N 576.506 6.850 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cccc([N+](=O)[O-])c2[nH]1 587180032 DQDNWESGFMAJKX-HNNXBMFYSA-N 893.983 6.630 5 1 KKBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587216912 QKFAYTYPOXATCN-MRXNPFEDSA-N 533.379 5.323 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937421 RKMHBFLGPNXZDG-RTSFDAJSSA-N 886.831 6.358 5 1 KKBF Cc1nc2oc3ccccc3c(=O)c2cc1[C@@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962967543 LDKWRKJFJPQXIX-UBBCAIMHSA-N 639.060 5.525 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(c3ccccc3CC[C@@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963015575 UONCVCLEHVQWRZ-FZNXYAIESA-N 626.496 7.508 5 1 KKBF CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=C[C@@]5(C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC1c2ccccc2-c2ccccc21 963240582 QYRWZDUEVDKKIR-XSZJMPAASA-N 947.991 7.444 5 1 KKBF CC[N+](C)(C)CCCN[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OC(C)C)OC(C)C 1857558756 WZAOWQFGKSTFJV-SANMLTNESA-O 513.724 7.105 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC(C)=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356704762 ICNCFBDQLLMGFK-HUMWUIFSSA-N 719.151 13.817 5 1 KKBF CC=C1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356718357 SFKCKJXMIAKQMY-GRDAIMOPSA-N 887.219 13.390 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O 2356761338 YOTMSGULIKMYJV-ISRSRLPJSA-N 927.361 13.422 5 1 KKBF COc1ccc(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3c(Cl)cccc3Cl)[C@H]2C(=O)Nc2c(C)cccc2C)cc1 205862883 BFWIUDAQLKWUBN-WJOKGBTCSA-N 616.501 7.488 5 3 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 3942188 SMJAADSKNHUJAN-UHFFFAOYSA-N 563.613 5.781 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153808 ZILJSDRZBLEKBU-VPUSJEBWSA-N 536.028 6.353 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 30729942 OCMSUPSDVXKDFY-FQMRBFJQSA-N 534.872 12.714 5 1 KKBF in-vitro O=C(O)CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ncc(-c2ccc3ccccc3c2)[nH]1 40879071 UIOMKOAGIVIELB-NRFANRHFSA-N 522.583 5.193 5 1 KKBF O=C(CCN1CCCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCN6CCCCC6)cc5)c4[nH]c23)cc1 49694409 DBVWDYDIKBHSOF-UHFFFAOYSA-N 741.893 6.815 5 1 KKBF O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12 49762340 DYDMLTBRDRHKJM-UHFFFAOYSA-N 592.678 7.303 5 1 KKBF CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cc3cccc(Cl)c3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 72109742 QNPSSOOJGVHWIZ-HXUWFJFHSA-N 504.355 5.368 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85561194 ZKUNPSXZRWGSCW-FLRYMGIISA-O 835.181 13.021 5 1 KKBF endogenous,in-man CC1(C)CC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c3[C@@H](c3cccc(O)c3)C2=C(O)C1 103948648 BZSXJLJNNWKQMC-FQEVSTJZSA-N 504.568 5.938 5 1 KKBF CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(c(C)c4CC)c4[nH]c(cc5nc(cc1n2)C(CCC(=O)NCCOCCOCCN)=C5C)c(CC)c4C)c(C)c3CCC(=O)NCCOCCOCCN 150547695 CQQLLMRAYYCDRO-UHFFFAOYSA-N 948.267 7.999 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1 169636646 VJHXSZGYVIKVEU-AWFRXOHUSA-N 747.026 7.509 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 198268810 ZAYHYNGKERKFHJ-YNYHOMCISA-N 570.902 10.771 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1CC(C)C 238763491 DNPRIYMVZCTVPK-JDQFNILGSA-N 799.113 12.584 5 1 KKBF O=C(O)c1cccc2cccc(-c3cccc4cccc(-c5nc6cc([N+](=O)[O-])c([N+](=O)[O-])cc6[nH]5)c34)c12 586886025 YXTHXBMCAZTFET-UHFFFAOYSA-N 504.458 6.718 5 1 KKBF CC(C)=CCC[C@H](c1nc2cncc([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586903876 QUECPPBXWUGYLX-JDVHUKOOSA-N 574.810 8.806 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1Cl 586948986 NUEZRROGDXCKRU-UHFFFAOYSA-N 616.675 6.126 5 1 KKBF O=C(O)c1cc2[nH]c(-c3c(F)c(F)c(S)c(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587135388 YUOIPIJTPXRRFL-UHFFFAOYSA-N 552.461 6.357 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587217006 AJDMLVAGQBHJNA-MHZLTWQESA-N 663.683 6.934 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587219107 LVOHCTDMLBIAJP-BHVANESWSA-N 735.591 8.458 5 1 KKBF Nc1c([C@@]2(c3ccc(Br)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587322921 IOEKYTFMQWGAPW-SVEHJYQDSA-N 589.373 6.833 5 1 KKBF Cc1ccc([C@]2(c3ccc(Cl)c([N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587324920 AYBRMTRZBWBLOF-XTEPFMGCSA-N 503.913 6.704 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CSc3ccccn3)c2c1 587620368 BGTFOBVRRSVCLV-UHFFFAOYSA-N 564.620 6.379 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)c1cccc([N+](=O)[O-])c1 962929780 UDJFEIPORRGLNX-IZEXYCQBSA-N 576.561 6.153 5 1 KKBF O=C(C[C@@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(OC(F)F)c1 963225839 BMBOEWIEIVHYSS-JKFCTSDTSA-N 757.577 7.101 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(c3ccccc3C(=O)[C@H]2c2nc3ccc(Cl)cc3[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226572 OPYVJIJSXUKOBV-VHKSKUKDSA-N 772.126 7.222 5 1 KKBF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]12C 1772646130 NKYSORVSSFFPSQ-BLZNJBQYSA-N 685.770 5.268 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@H](CC=C(CO)CO)C2(C)C)C1(C)C 2356528154 SRLTWXXKEIVCFJ-AWSIMMLFSA-N 705.124 13.715 5 1 KKBF CC(C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=CC=C(C)C=C1C=C(C=C[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(=O)O1 2356530462 NECPYPRTRYWLCI-WTYXGVEVSA-N 588.785 6.648 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C=CC1=C(C)C[C@@H](O)CC1(C)C)CO 2356561057 ODGGKCNQKSEQNL-KESADLGGSA-N 584.885 9.376 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356732494 UCGGIODJLWGWGY-UHFFFAOYSA-N 530.840 11.938 5 1 KKBF O=C(O)c1cn(C2CC2)c2cc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O 44387256 QSSSDSOSSAGUGM-MUUNZHRXSA-N 559.022 5.508 5 1 KKBF C[n+]1ccc(/C=C/c2cc3[nH]c2c(-c2ccccc2)c2nc(c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C=C2)cc1 49933135 XCMBQWRKANNLHC-UHFFFAOYSA-O 732.911 12.319 5 1 KKBF COc1cc(N2CCC(N)CC2)ccc1-n1c(=O)ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c21 64538999 QAOOMJVBKOZMOF-UHFFFAOYSA-N 527.628 5.690 5 1 KKBF CC(/C=C\C=C(/C)CC/C=C(/C)CO)=C/C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO 85511760 JEVVKJMRZMXFBT-KSNZZTDDSA-N 568.886 10.883 5 1 KKBF biogenic,in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@H]2OC2(C)C)C(C)(C)CCC1 85673595 SELMQMFULRQVFS-DGXAIMGKSA-N 552.887 11.983 5 1 KKBF endogenous,in-man CC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1 95550019 OKJVJMASCLRMSJ-UHFFFAOYSA-N 770.883 7.174 5 1 KKBF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 148642532 XYAAFTSWNNSXMR-QFIPXVFZSA-N 516.038 5.306 5 1 KKBF CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)CO1 165289523 FLCCGAYCVWSHFF-UHFFFAOYSA-N 880.852 7.403 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5c(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165345673 LAHYXHWRYPBNJF-UHFFFAOYSA-N 903.449 9.543 5 1 KKBF COc1cc2c3c4c1Oc1cc5c(cc1O4)[C@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)[N+](C)([O-])CC5 238763646 ZCQNVVLEUWQPJJ-JWVBLVJJSA-N 578.665 6.961 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO)C1(C)C 255207660 DTLIRULAENPIHE-KJEUALSLSA-N 623.022 13.407 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255278247 WWUKNXCHIOGECP-LRJXZMMBSA-N 618.899 7.924 5 1 KKBF COC(=O)[C@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587097839 KYNKAKVFVHJGFJ-AMGIVPHBSA-N 526.545 5.089 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc([N+](=O)[O-])ccc4N4CCCC4)[nH]c3cc21 587268752 CZOLUELZEZPJBW-UHFFFAOYSA-N 646.612 6.157 5 1 KKBF O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(S(=O)(=O)Nc5ccc(Cl)cc5)ccc4[nH]3)cc2)cc1 587272461 TXEQZOBKASIFDT-UHFFFAOYSA-N 520.954 6.385 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@@H](C)NC(=O)OC(C)(C)C)c(CCCC3OCCO3)c2c1 587620347 BCJMWQJYFBKKMB-QGZVFWFLSA-N 604.682 5.167 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3Cl)c(=O)c3ccccc23)c(O)c1 587666968 WKCSKFVWVCIOEM-UHFFFAOYSA-N 676.195 7.527 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3nn(Cc4ccc(C)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587670421 YCJVBLYIFGXYCA-UHFFFAOYSA-N 553.575 5.011 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCc1ccc([N+](=O)[O-])cc1 587752300 QRDMDGFDWBLDSE-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CC[C@]1(CSc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963031285 WVGGCKANIKCZCS-FIPFOOKPSA-N 550.036 6.279 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](C2CCN(Cc3cccnc3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212505 FVPBOXOUQHTEDJ-CDZUIXILSA-N 679.686 5.817 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356623378 GBFUJSDSAPGLBF-IGNFEOJCSA-N 600.884 8.467 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C[C@@H](C)CCC=C(C)CCC=C(C)CC=C(C)C 2356637962 MJVKRTUNKBXJMJ-PSXMRANNSA-N 570.946 12.867 5 1 KKBF O=C(NCc1ccccc1)c1ccc(N2CCC3(CC2)CC(c2ccc(Cl)cc2)=NO3)c([N+](=O)[O-])c1 15937338 MUKYCLQLDVDBKE-UHFFFAOYSA-N 504.974 5.342 5 3 KKBF CN(CCCNC(=O)c1cccc2cc3cccc(Br)c3nc12)CCCNC(=O)c1cccc2cc3cccc(Br)c3nc12 4392505 NAZFFXYAORAGKE-UHFFFAOYSA-N 713.474 7.486 5 1 KKBF COc1cc2oc3c(S(=O)(=O)NC(c4ccccc4)c4ccccc4)c(OC)cc(OC)c3c(=O)c2cc1OC 49792443 XLYOYLBNTSIYNO-UHFFFAOYSA-N 561.612 5.049 5 1 KKBF COc1cc(-c2c(OC)c(OC)cc3c2ccc2c4ccc(OC)c(OC)c4c[n+](C)c32)cc(OC)c1OC 68244665 QVFOOCSPSMNDGR-UHFFFAOYSA-N 530.597 5.698 5 1 KKBF CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)COP(=O)(O)O)c(I)c1 95539914 VOIJUEILEUCUJC-UHFFFAOYSA-O 756.332 6.518 5 1 KKBF CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)C=C[C@@](OC(=O)c7cccc8cc9ccccc9cc78)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 95616253 WRZZBBIEQQEFQJ-CBNHCOALSA-N 743.897 6.458 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C\C=C\C=C\C=C(C)\C=C2\C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1 98209302 UYRDHEJRPVSJFM-UUHQWRCKSA-N 630.822 7.208 5 1 KKBF in-vitro CCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCC 150561790 ZQSUPFSNUKFQLO-JGZDBMRRSA-O 787.137 12.356 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(Cc6ccsc6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165207972 CLJCOJWQWWKVGS-UHFFFAOYSA-N 945.555 10.361 5 1 KKBF CNc1ncc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1Cl 165344350 VPDINNJGIWIYQL-UHFFFAOYSA-N 892.907 8.874 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c%22c4c7c4c9c(c%10%14)c7c%15c%18c%21c7c%224)[C@@]2(C1)[C@@H]%20[C@@H]1C2=C%19[C@@H]%17[C@@H]4C7=C2[C@@H]2[C@H]9C(=C5[C@H]3[C@H]21)[C@]12C[N+](C)(C)C[C@]61[C@H]8[C@H]%11c1c-%12c(c7c9c12)[C@@H]4[C@H]%13%16 253803552 FSDQXCDUDGIUJZ-GSSRBBJASA-N 877.018 11.963 5 1 KKBF COc1ccc2nc3c(C(=O)NCC(=O)O)cc4ccn(CCN5CCC(C6CCN(CC[n+]7ccc8cc(C(=O)NCC(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377810341 SESLYTLBDSLCGS-UHFFFAOYSA-O 920.060 6.188 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587009579 ABFGUXZYSRTRRR-CHFCKMNRSA-N 505.956 5.101 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587124434 XAAKWRTXHKSIOX-ORCRQEGFSA-N 634.206 8.280 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc([N+](=O)[O-])c1 587137267 WRHDJIJQEKMXOX-UHFFFAOYSA-N 592.675 6.295 5 1 KKBF C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557593 NOOSHMWKIDACPE-LBNVMWSVSA-N 501.466 5.896 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 962965571 LIBQVRRGZLNRNE-ZRLZPWKKSA-N 810.298 8.712 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963038055 KTYLSJBCKIKOCG-UYHPJTEGSA-N 638.648 7.487 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc3occ(Br)c3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233755 KKUNZTRAPPQYQW-WNJJXGMVSA-N 700.454 7.067 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2c3ccccc3cc3ccccc23)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241449 STAAOZDQZQRSQQ-GSSDHLSPSA-N 749.654 8.581 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@H]1c1cccc([N+](=O)[O-])c1)[C@]1(CC(C)(C)C2)c2cccc(Br)c2CCN1C 963282140 WBCCOPSPBGHCHG-DWACAAAGSA-N 568.468 5.272 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5C[C@H]6C[C@@H]5[C@@H](O)[C@@H]6O)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772621320 ABNDWSBVTMQGRD-XJSFVFKWSA-N 896.467 7.315 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1OCCCC(=O)O 1857550489 VBIHIXYZKCOKLY-UHFFFAOYSA-N 726.786 8.494 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2C[C@@H](O)C[C@H]3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4CCN23)cc1 1857557573 ZFYIXRQRGCDGNY-LMERMFHRSA-N 536.628 6.548 5 1 KKBF C=Cc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)C(=O)[C@](O)(C(=O)OC)c4c3nc(c2Cl)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(CC)=C1C 2356312947 NOJKTIALMGBASA-MFDDCNOQSA-N 921.664 13.722 5 1 KKBF CO[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C1 2356770594 CHXMWPSKJUTLIQ-FZNHDDJXSA-N 582.913 11.202 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 773664 CYEOCGGJMOIYJS-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(F)cc1 4213904 YQKYXSMIULWQAR-DQEYMECFSA-N 501.555 5.124 5 1 KKBF O=C(O)c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(NNC(=S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c1 27845204 HOYZXVLYHJAWOL-UHFFFAOYSA-N 644.735 5.204 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H](O)[C@@](C)(O)CCC=C(C)C 40164417 SAQBOLDBFLXXPW-QPJPZJRMSA-N 572.918 11.328 5 1 KKBF endogenous,in-man CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)c(C)c-6c(=O)n(C)c5=O)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)OC 58482379 SHYXLTMMPSGUKZ-XJABCFGWSA-N 623.754 6.229 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCC4=C3C)[C@](O)(CC)[C@]1(C)O 58677925 VKLVHLNXWJFZPZ-DPYVTAEPSA-N 598.744 5.943 5 1 KKBF O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64755231 WQVKUISGLCXFCW-UHFFFAOYSA-N 551.572 6.183 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82148509 MIGKNCHHBWKVIH-VBXGJKEFSA-N 529.641 5.516 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 85487594 OFNSUWBAQRCHAV-MPEAOOJMSA-N 584.885 9.759 5 1 KKBF biogenic,in-vitro CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299818411 SORXNHUWQSFGBC-GQSYNYRISA-O 772.872 5.269 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(C)C 586922908 YMPYTTZUGXEHNM-OQMOGOLKSA-N 725.780 8.102 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3c4ccccc4c4ccccc4c3[nH]2)NC(=O)OC(C)(C)C)cc1 586932342 NLWGNLXVSTWTFB-QFIPXVFZSA-N 614.772 5.897 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2c(Br)ccc(Br)c2[nH]1 587054501 LFGYAQHNSSLTLB-AWEZNQCLSA-N 530.604 5.777 5 1 KKBF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)cc5[nH]4)nc3n2)cn1 587127804 AYLZZEMVRSJFBD-UHFFFAOYSA-N 662.613 5.889 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587748886 BJRYFPDDEBURTK-BZQUYTCOSA-N 507.363 5.973 5 1 KKBF COc1ccc([C@H](c2ccccc2)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587936242 JWTLKGYJLKAGQI-YTTGMZPUSA-N 568.585 7.034 5 1 KKBF C[C@H](CCC(=O)NCc1cn(CCN=c2ccc([N+](=O)[O-])c3[nH]onc2-3)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)Cn5ccc(=[N+](C)C)cc5)CC[C@]4(C)[C@H]3CC[C@@]21C 653784853 SJFZWKRQDGNLPY-AOAQUWJASA-O 826.036 5.345 5 1 KKBF NCCC[C@H](C(=O)O)[C@]1(c2ccccc2-c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221252 XCAQEZBQRXXQOE-NCGDOAOASA-N 772.767 6.819 5 1 KKBF CCc1ccc([C@@H](C[C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 963233476 JWDODSWFDHDTNC-STNOJXSNSA-N 792.197 8.187 5 1 KKBF O=C(NCc1ccco1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857772486 DXPLGRUQCBEFHL-AREMUKBSSA-N 513.575 5.888 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 774229 HOHUNKLZCPUVJZ-UHFFFAOYSA-N 557.437 5.483 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 33820592 YWILQZMMAROEQS-MQIAJVHNSA-O 532.679 5.710 5 1 KKBF COCCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163463 AMPITEDISCCOTQ-UHFFFAOYSA-N 516.410 6.598 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82214883 RUESLTXXBRMRKU-BGYRXZFFSA-N 533.629 5.232 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627101 OJUFULGONBEBHS-AMVHKHGKSA-O 741.024 10.738 5 1 KKBF COc1cc2c3cc1Oc1c(O)c(OC)cc4ccnc(c14)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3[N@@+](C)([O-])CC2 255207636 DTBYELYRIBFWEE-AYAMJOBCSA-N 592.648 6.936 5 1 KKBF CC(=O)O[C@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]2(O)C(C)(C)C[C@@H](OC(C)=O)C[C@]2(C)O)C(C)(C)C1 255259301 PIVVUNZKWKBKGV-QYUPTXFQSA-N 686.974 9.855 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)[C@](O)(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](OC(C)=O)CC2(C)C)[C@](C)(O)C1 255259302 PIVVUNZKWKBKGV-ULQXWUSLSA-N 686.974 9.855 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4cc6c(cc4Cl)OCO6)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473179723 JJOPKJOJGNOCTM-RQYBCFBASA-N 595.156 5.663 5 1 KKBF O=C1O/C(=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c2ccccc21 586907772 WSLXUKXWRSVMFC-ZMFRSBBQSA-N 516.465 5.513 5 1 KKBF O=[N+]([O-])c1cc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c2cc1Cl 586975123 ARONGDHQCZHWKT-UHFFFAOYSA-N 549.650 7.219 5 1 KKBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4ccc(Br)c([N+](=O)[O-])c4[nH]2)cn3C2CC2)C1 587172944 ODXDGXBQGMGSDL-ZDUSSCGKSA-N 555.408 5.007 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587335895 MVRSQKNQXOTRDG-BHDXBOSCSA-N 549.558 6.295 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572862 ABDUPVGCEITDEI-LITSAYRRSA-N 527.485 5.058 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2)CC1 587578690 WTLVCRZSNZFRTC-POURPWNDSA-N 523.545 5.330 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587683701 WVIDLKVWUCPVCX-MQJDWESPSA-N 568.241 5.444 5 1 KKBF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587787333 USYUURVFCSXKNN-XUZZJYLKSA-N 546.535 5.788 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 587863656 PIPWIROJDXSZKC-UHFFFAOYSA-N 546.527 5.893 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O 936069644 CNYVJTJLUKKCGM-BIRBNFAKSA-N 554.903 12.133 5 1 KKBF in-vitro COc1cc2c(cc1OC)[C@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@H](CC1CCN(Cc3ccccc3)CC1)C2 963219464 HQYAPQAJVXTXEW-GFTRAHBXSA-N 854.913 8.204 5 1 KKBF CC1(C)COC(CCCC[C@]2(c3cccc(F)c3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)OC1 963239317 PPWMQVVLULWZJS-KMAYNHJMSA-N 787.769 7.950 5 1 KKBF COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c(=O)n(OC)c1ccccc21 1772640776 YRWVTRIPDNRHAC-UHFFFAOYSA-N 580.066 5.334 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OC(C)C)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857567514 BDMWGAICCZRFED-YTTGMZPUSA-N 781.671 6.424 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCCCN(C)CCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857619850 UBKZGMKMXJGWSA-FMQUCBEESA-N 627.778 7.705 5 1 KKBF O=C(C1CC1)N1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)cc2)CC1 1857766166 DQRAWPLDCUSXAY-SXBRIOAWSA-N 642.734 6.341 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]2(O)C(C)(C)C[C@@H](OC(C)=O)C[C@]2(C)O)C(C)(C)C1 2356671154 PIVVUNZKWKBKGV-KWPNYZOASA-N 686.974 9.855 5 1 KKBF Cc1cn(S(=O)(=O)c2ccccc2)c2c(OCc3ccccc3)cc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)cc12 1655808 JBMHOLVQEZEKHB-UHFFFAOYSA-N 597.674 7.141 5 1 KKBF O=C(O)c1ccccc1-c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)cc1 28757896 DFHQOVAGGCOYTF-UHFFFAOYSA-N 621.613 6.232 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49780212 SCZOPTBMQBAZQB-SMHVLNRRSA-N 642.928 8.781 5 1 KKBF O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 73351831 XANGYFXKCZCTHO-PGUFJCEWSA-N 596.668 7.407 5 1 KKBF CN(C)CCN1CCN(c2c3cc(-c4ccc(CCN5CCOCC5)cc4)ccc3nc3c2[nH]c2ccccc23)CC1 95574998 MDJFNBNOHVHYCJ-UHFFFAOYSA-N 562.762 5.095 5 1 KKBF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)N(CCN1CCOCC1)[C@@H](C(=O)NC(C)(C)C)c1ccc(-c2ccccc2)cc1 95615646 XXRPTBXHNMFBKI-OCQXTOTRSA-N 830.983 6.943 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2cccc([N+](=O)[O-])c2)n1 105164715 UOPYFTKUCKPCGV-UHFFFAOYSA-N 567.524 5.630 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163965738 WLVNSKPXXLBVAZ-UHFFFAOYSA-N 676.818 7.521 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(OC)c(OC)c(O)c4c(=O)c3c2O)cc1OC 169352641 XFZUZWNMESADIU-HXUWFJFHSA-N 620.607 5.303 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 253952212 YVAXPVVFNIJWBK-SHRIRFHASA-N 887.175 12.205 5 1 KKBF COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(Br)cc34)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 299829102 KOGDKZAJJQAOOS-VIYYDIFJSA-N 613.493 5.479 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc(-c4ncccc4Cl)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587017501 MKUWQCQGIZRENS-UHFFFAOYSA-N 566.982 6.684 5 1 KKBF CN(CCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193982 VRENIUULRKTXNJ-UHFFFAOYSA-N 521.371 5.657 5 1 KKBF CCOC(=O)CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1[C@]1(O)[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@]3(Cl)[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl 587618130 NPKPSNNFQKDRLO-JMXXLLEUSA-N 938.108 7.632 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2cccc(F)c2)c(Br)c1 587619534 JNOIMBKNUHVBMY-UHFFFAOYSA-N 626.460 7.130 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587670131 OMKGNEJCGKNHIQ-UHFFFAOYSA-N 616.652 5.568 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587745631 IAODBRGJESOLMJ-WGDIFIGCSA-N 525.422 5.447 5 1 KKBF COc1ccc([C@H]2c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1COc1ccccc1[N+](=O)[O-] 962569447 GVEMIZUDCOBZCH-KUFVUHJUSA-N 657.679 6.927 5 1 KKBF Cc1nc2ccccn2c(=O)c1CCN1CCC([C@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963227606 QHUYDVLJBPALRS-NYYHBLAPSA-N 868.875 7.123 5 1 KKBF CC[C@@H]1O[C@H](OCO[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@@H]1O 2356384391 IEWIINOOECZYQQ-GFAUISMESA-N 745.054 9.539 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209967 VNJDHHPXURTIAL-IFMALSPDSA-N 554.308 6.208 5 1 KKBF CCCCC[N+](CCCCC)(CCCCC)CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC 28566798 KXVZJEBYWATSOD-UHFFFAOYSA-N 623.196 13.662 5 1 KKBF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O 42803429 AKGWEJVJZZONQM-ZRDIBKRKSA-N 594.653 5.581 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 82149318 RUVALPWRCGBJLV-UHFFFAOYSA-N 525.609 5.686 5 1 KKBF CCCCCc1nc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163537 XKWXPCIDHOKLGA-BYTLBFQTSA-N 503.647 7.231 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](C[C@@H](O)CN5CCC(C6CCN(C[C@@H](O)C[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95539750 DPAPEWUYBPAMKW-TYHGNQNSSA-P 778.998 6.700 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(O)cc3Cl)cc2[N+](=O)[O-])CC1 165224065 XZAURECDCIVBEF-UHFFFAOYSA-N 878.880 7.878 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(N(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296796 ZOVLPPHOOJCHSX-LRFTUUJISA-N 941.088 6.575 5 1 KKBF C[N+]1(C)C[C@@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)[C@]2(C1)[C@H]%22[C@@H]%19c1c-%18c2c5c(c13)[C@H]4[C@@H]7C9=C5[C@]1(C[N+](C)(C)C[C@@]%10%131)[C@H]2[C@H]%17%14 169351310 GIMJQUGFAHIIBH-PGXMAAAHSA-N 870.970 12.602 5 1 KKBF CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(CC)c6CC)c(CC)c5CC)C(CC)=C4CC)[C@@H](CC)[C@]13CC 169358247 KZRLWZDZXYKABK-MHBRKDDOSA-N 632.893 10.097 5 1 KKBF COc1ccc(C[N+]2(C[C@@H]3c4ccccc4CCN3C(=O)[C@@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 209477700 YHJATQTXAMPPPC-LOYHVIPDSA-N 530.088 5.955 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587003201 PNKJQEKLNQIQNZ-CLTKARDFSA-N 724.567 9.392 5 1 KKBF O=C(NCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1cccc(C(F)(F)F)c1 587111634 NMXOJKJGYKMFTH-UHFFFAOYSA-N 573.483 5.794 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(Br)cc([N+](=O)[O-])c5[nH]4)c3n2)cnn1C 587128585 BVJRBNQQTUBRIV-UHFFFAOYSA-N 557.359 5.551 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587226400 SYXTWBIKONKFMA-DHUJRADRSA-N 707.783 9.251 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236416 KMDSDZZDWMYSSV-UHFFFAOYSA-N 511.582 6.344 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)[nH]c3cc21 587273011 YLKJHYPMMOAXJI-UHFFFAOYSA-N 669.602 7.349 5 1 KKBF CCC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619544 KDYBKCJFWJBTFX-UHFFFAOYSA-N 547.511 6.164 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H]3CCCN3C(=O)OC(C)(C)C)c2c1 587620940 JQMLOSUJBDXESA-IBGZPJMESA-N 530.603 5.266 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3nn(Cc4ccc(C)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663511 IJPBDUWCLOYGJI-UHFFFAOYSA-N 608.699 6.326 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587690978 AOXSAHBAJQZLSW-FVINQWEUSA-N 520.182 5.534 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587694822 AOHYUQHEDMZZSK-FNODVLLQSA-N 530.781 6.304 5 1 KKBF O=c1oc2ccccc2cc1C1=CSC2=NC3=C(CSc4ccccc43)[C@H](c3cccc([N+](=O)[O-])c3)N12 653873794 LXPHGSNQAIIPIB-SANMLTNESA-N 523.595 6.676 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccc([N+](=O)[O-])c1 962770998 ULZNCUPCEOTLEN-RCZVLFRGSA-N 520.463 5.702 5 1 KKBF COC(=O)CCCC[C@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213313 HEZBUFIZAJYJJD-WLFXDIPCSA-N 713.671 6.585 5 1 KKBF C[C@@H]1C[C@@H]1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219720 IAWKPHPEXWRPBD-VINIJWABSA-N 559.531 5.166 5 1 KKBF CC[C@]1(c2c(F)cccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220809 IRXHXGABFVWGSG-OOOSNSGVSA-N 645.571 6.401 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369722 XWFTYKWVNWCYDE-DFUITMLUSA-N 670.718 7.492 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc(Br)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772578154 NMKSSFLRKMKHMX-LUYPYDKDSA-N 968.707 8.900 5 1 KKBF O=c1nc(N2CCC3(CCN(CC4CCCCC4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772579172 CRCAEOSXSAZRMG-UHFFFAOYSA-N 510.582 5.456 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4079931 RJOVNAZPVAXDHD-GMAHTHKFSA-N 563.872 5.284 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCc4cccc5c4C(C)(C)[C@]4(C=Nc6c(ccc7ccc(O)cc67)O4)N5C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 95547739 SZCLHZYYVKHYKJ-QSCHNALKSA-O 786.909 8.008 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105163394 KZIKKIPBORJMDI-UHFFFAOYSA-N 549.553 6.653 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c6c(c1n2)CCc6c5CC)C(CC(C)C)=C4C)c(CC)c3C 238775488 UFUODTIXOHGSEF-UHFFFAOYSA-N 518.749 9.164 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255269504 SZCBXWMUOPQSOX-APGOEEDYSA-N 600.884 8.970 5 1 KKBF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c([N+](=O)[O-])c(Br)ccc6[nH]5)cc4)nc(O)c23)C1 587036997 CRGHOBUUABXDPC-LBPRGKRZSA-N 550.438 6.793 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(CC(=O)c2ccc5c(c2O1)CCCC5)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587523279 HUPJJEGKJJCTCW-YSBDJBMDSA-N 764.923 9.677 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587573790 DBEHXXPHLGBWJS-SHQCIBLASA-N 547.564 5.060 5 1 KKBF CC(C)(C)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587576969 QKJXZTQQRFGFOH-LITSAYRRSA-N 511.530 7.093 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)cc(Cl)c3O)c(C)c2c1 587617384 DWZJEJIABKLFEO-UHFFFAOYSA-N 522.366 5.873 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(OC(F)F)cc3)c2c1 587617667 IFAFKJMJFMUHGJ-UHFFFAOYSA-N 585.463 5.737 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3OC)c(C(=O)C(F)(F)F)c2c1 587618189 OGARLXLBEHPDEA-UHFFFAOYSA-N 549.483 5.306 5 1 KKBF CCc1c([C@@H](C)NC(=O)OC(C)(C)C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620274 ANDNQZABXPQQMJ-CQSZACIVSA-N 518.592 5.034 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2ccc(OC(F)F)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962572454 LBEAPMULNHTULH-NAKRPHOHSA-N 587.535 5.941 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963189868 NIGWTBSEPYKXDO-GHTZIAJQSA-N 516.303 5.808 5 1 KKBF CCOc1ccc([C@@]2(C[C@@H](Sc3ccc(Cl)cc3)C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227711 DPNYYIXBVUTDOX-GJMXWISPSA-N 840.263 8.400 5 1 KKBF CCCCCn1cc([C@]2(Cc3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963236863 NCLVNXTUAIETAJ-GFAMCXLVSA-N 780.834 9.100 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2480051 WYISXKGRZZATHT-UHFFFAOYSA-N 509.921 6.081 5 1 KKBF COC(=O)CCCCCCC(=O)Nc1ccc([C@H]2O[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 95785102 YHQJONDVAGHIEI-TWBLSBBDSA-N 735.859 9.707 5 1 KKBF CCCCOCCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104964596 QBHWNUABQAXEKG-RUZDIDTESA-N 612.705 5.273 5 1 KKBF O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c12 150612299 VOZDQJWZJFCFBF-UHFFFAOYSA-N 738.418 8.421 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5CCCN(C6CCOCC6)C5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165219403 IHVFDIXGRVHZGF-QNGWXLTQSA-N 954.566 9.621 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-] 165292811 NPDQAGJTPQJTAB-UHFFFAOYSA-N 889.475 9.091 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc(O)cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165392451 GYEZPSMWKIBIKI-UHFFFAOYSA-N 947.983 9.359 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627100 SPANCROMTOGXNG-RMZHCOCXSA-O 741.024 10.738 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@@]21C 473083472 OFFHHADQGWYMRD-HYFGXOPYSA-N 668.788 6.848 5 1 KKBF COc1cc(N[C@H](C)CCCN=c2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)OC(C)C)c(C)[nH]2)c2ncccc2c1 473112559 FIQRCPXERNVYRR-LJQANCHMSA-N 558.639 5.597 5 1 KKBF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c4cccnc4c4ncccc4c3[nH]2)c(C)c1 586931733 BQWDFKNWPJRUDZ-QHCPKHFHSA-N 630.775 5.433 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c3cc(Br)ccc3n2)cc1 587004299 VSKALIMFYRZAMW-CLTKARDFSA-N 516.355 6.413 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-c3ccc4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@H]1c1ccc(F)cc1 587354233 PXCHGVRAJLVVIZ-HUZFRKAYSA-N 684.722 10.969 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(Cn3nc(C)c(Cl)c3C)c2c1 587618047 NDGUFHAGLMWDED-UHFFFAOYSA-N 600.484 6.721 5 1 KKBF COc1ccc(C=O)c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c1OC 587786645 MZZQBOYQKLLXSO-UHFFFAOYSA-N 536.496 5.342 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825406 DCDLFUNJIIEGDN-MRYOHDMESA-N 670.581 10.550 5 1 KKBF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(C)c([N+](=O)[O-])c2)nc1 653729295 BWMPQCMAFPEXPM-UHFFFAOYSA-N 550.497 6.269 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)N1 963197889 UPDZATYOGPOOSP-HRAATJIYSA-N 508.905 6.107 5 1 KKBF C[C@@H]1C[C@H]1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219709 IAWKPHPEXWRPBD-BQXACUCUSA-N 559.531 5.166 5 1 KKBF O=[N+]([O-])c1cc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1Oc1cccc(Cl)c1 963833831 XXTHEWZANQPOES-GDLZYMKVSA-N 525.992 7.336 5 1 KKBF O=C(COc1ccc2oc3c(NCCN4CCCCC4)c4ccccc4nc3c2c1)NCCN1CCCCC1 1772604729 BFAAJJLAOPDNJX-UHFFFAOYSA-N 529.685 5.013 5 1 KKBF CCCCOC(=O)[C@@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)ccc4[C@H]3CC[C@@]21C 5542780 VJKNRKUVKMLFHQ-AYGILJLESA-N 577.721 7.716 5 1 KKBF O=[N+]([O-])c1cccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2cccc(CN(CCNCCCO)Cc3cccc(C(F)(F)F)c3)n2)c1 27844213 ZHQXOOMTFNHQHE-UHFFFAOYSA-N 689.701 7.204 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1 65731455 QRSSYNAUQYYMPH-OBQPXNRZSA-N 608.674 8.298 5 1 KKBF in-vitro O=C(N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 82075418 SEFXTPYRWGWVME-JOCHJYFZSA-N 504.612 5.066 5 1 KKBF O=C(NCc1ccccc1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 82149537 KZMSBCMRHNUILZ-UHFFFAOYSA-N 507.472 5.613 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85561217 IOPOUVOVUQNKNU-ICWBDSNGSA-O 831.149 12.573 5 1 KKBF endogenous,in-man O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Cl)cc1 96929730 RHGMVCSMXPXHBG-HXUWFJFHSA-N 506.877 5.851 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCc3ccccc3)c2cc1OC 163920805 MYLBDTLXJFBUBN-UHFFFAOYSA-N 666.823 7.415 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(NS(C)(=O)=O)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165370114 PTKKDYCLGLLDTR-UHFFFAOYSA-N 922.527 7.550 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc(Cl)c2)cc1[N+](=O)[O-] 165390369 KCAHUJYBBGPSIC-UHFFFAOYSA-N 817.796 8.165 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1 255226886 LMIFPRVTIOZTJN-RUHSDIBZSA-N 584.885 9.759 5 1 KKBF Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1 299870911 XDBURBJSGGQIIE-UHFFFAOYSA-N 970.121 9.828 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](Cc2nc3ccccc3[nH]2)(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587341282 YNFUWGZMVIWDEB-YTMVLYRLSA-N 509.493 5.813 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2)CC1 587578688 WTLVCRZSNZFRTC-FIBWVYCGSA-N 523.545 5.330 5 1 KKBF O=[N+]([O-])c1ccc(Oc2c(-c3ccc(Br)cc3)[nH]c3c2c(Br)cc2n[nH]cc23)cc1 587621456 VCDIYSYIWGZSDH-UHFFFAOYSA-N 528.160 6.937 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@]2(CCCc3cc4c(cc32)-c2ccccc2CC4)N1 963023976 QJWVGMNSXJMKRF-DFUITMLUSA-N 587.723 7.180 5 1 KKBF COc1cc([C@H]2c3c(ccc(F)c3F)C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCc1ccccc1 963039377 NHGIHAWSLHKGPW-JJQXXVEZSA-N 692.671 7.810 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(C3OCCO3)c2)(c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227605 CYECERMJLBGOTQ-FRQQJOPASA-N 765.678 7.085 5 1 KKBF Cc1ccc([C@]2(CCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963233725 KIBTUQIMJQFLHD-VHRGECNRSA-N 709.708 7.056 5 1 KKBF CC(C)[Si](C(C)C)(C(C)C)n1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963237384 OFKGKSACSWDROW-UZNNEEJFSA-N 726.859 8.384 5 1 KKBF Cc1cccc2c1[C@]1(c3ccccc3-c3cc([N+](=O)[O-])c4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc1c3c84)c5c76)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963856305 WWFGZOJGAMPWPX-VGCFMKGNSA-N 776.845 10.967 5 1 KKBF CCN(CC)c1ccc2cc(C3=NN(C(=O)c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)C3)c(=O)oc2c1 1857642377 KGFVIDSHWMAZCV-SANMLTNESA-N 510.550 5.539 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@@]12O)c1cc(O)ccc1[C@@]675)[C@]34O 2356365371 LAZCWJWKRGKOSW-ZLTQXEFMSA-N 854.997 5.323 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356706293 AOPPEYCPJLSBEA-RLOBXINASA-N 883.308 13.338 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@H](C)O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]3C 2356810563 AYSILXMTFTVUSA-MFXKHMNZSA-N 813.052 10.969 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)[C@]5(O)C(=O)CC[C@@H]4C3(C)C 2356813792 BUOHIUAGHNHKFZ-TYHYVREOSA-N 546.671 6.724 5 1 KKBF CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(CCCc1ccccc1)Cc1ccccc1 26487150 BEUHMPXBMIGEPN-UUWRZZSWSA-N 624.738 6.869 5 1 KKBF CCCCCCOCC1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 27550799 YXPWIJKPRGFXQJ-NVQXNPDNSA-N 636.837 8.601 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100784281 YMNKXGQZDVGTFM-ITQNHYQESA-N 600.884 8.970 5 1 KKBF endogenous,in-man C[N+](C)(C)Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc2C=C4)C=C3)cc1 150540600 XQFATDRLPJKXJD-UHFFFAOYSA-N 903.276 12.148 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](OP(=O)(O)O)CC1(C)C 169352243 JNVAOXRVXYBACB-IRHPOQNPSA-N 728.844 10.637 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)c3cccs3)c2c1 587620013 ODSDJQISIIDASG-UHFFFAOYSA-N 575.493 5.832 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587747985 RCGJBGLELCASRM-SGANQWHYSA-N 529.362 5.174 5 1 KKBF O=C(O)[C@@H]1CCCC[C@@H]1C[C@]1(c2cccc([N+](=O)[O-])c2)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963042328 RNNYOYAWUHAMIQ-YNTVFLHOSA-N 696.703 7.658 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cc1 963928305 KJTDKQRTFSVIRK-YTTGMZPUSA-N 613.074 6.206 5 1 KKBF CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2 1772572232 SEVVZENTZSYDDR-UHFFFAOYSA-N 544.608 5.872 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1 1772640900 GVYYDOWNFBNGEN-UHFFFAOYSA-N 562.933 6.649 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3[C@H](C)OC 1857572351 QNSGDWCDVLUOAD-JTJYXVOQSA-N 679.818 6.936 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc([N+](=O)[O-])c1)CC2 1857599895 ZWWIUKUIUNUNMN-HEVIKAOCSA-N 654.676 6.253 5 1 KKBF O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1 1857650918 QAKAWNXUWNMSAC-UHFFFAOYSA-N 589.560 6.049 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]13CC=C[C@@H]4[C@@H]5[C@H](CC[C@@H]6[C@@H]5CN5C[C@H](C)CC[C@@H]5[C@]6(C)O)[C@H](C[C@H](O)[C@@H]1C[C@@H]2O)[C@H]43 2356859804 TYQQBWWGLYFQQG-BDNDNGDCSA-N 770.155 10.378 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053116 UWXNYYRLMNLYLN-IRLDBZIGSA-N 519.863 5.555 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4274577 XXJWMIZTSCYBPU-DQEYMECFSA-N 518.010 5.638 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 26384919 FBYRIOLLVVNZKA-ZWEIEUJTSA-N 609.723 6.858 5 1 KKBF in-vivo O=C(CN1CCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CN6CCCC6)cc5)c4[nH]c23)cc1 49694497 LUQVKTBCNVUURG-UHFFFAOYSA-N 685.785 5.255 5 1 KKBF CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 84654382 UAAXSLDYQFFMML-UHFFFAOYSA-N 579.697 6.744 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccc([N+](=O)[O-])cc2)nc14 95586266 NODLMDILADAZFV-AWXAYHHUSA-N 550.725 6.515 5 1 KKBF COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccco3)c([N+](=O)[O-])cc2Cl)CC1 98207831 SFVFADOVSFCYBD-UHFFFAOYSA-N 565.970 5.028 5 1 KKBF in-vitro CCOc1ccc(CCNc2ncc(C(=O)N3C[C@H](CC)CC[C@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163675 YQPDCJQOSMODTG-NHCUHLMSSA-N 547.656 5.764 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)[C@H]1O 114964116 BHCRLQHBUDRLQM-YEIWHIPQSA-N 600.884 8.489 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCCN(C)c2ccccc2)cc1OCc1ccccc1 164071494 HHVSBLBQLPVSDX-UHFFFAOYSA-N 636.661 6.489 5 1 KKBF C[C@H]1[C@H]2c3cc4c5c6c3C3=C7c8c9c%10c%11c%12c%13c%14c%15c(c-5c5c%16c%15c%15c%17c%18c%19c%20c%21c%22c(c(c8c8c%22c%22c%20c%18c%18c%15c%14c%11c%18c%22c%108)[C@H]72)[C@H]1[C@]%211CC=%19[C@@]1([C@@H]1C[N+](C)(C)C[C@@]451)[C@H]%16%17)[C@H]%13[C@@H]6[C@]31C[N+](C)(C)C[C@@]9%121 169352372 WHAFRQRFFOYWQH-KLSGAZJYSA-N 867.023 11.804 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)c3)cc2)c1 586879471 IXSDVLHFUQZDGK-UHFFFAOYSA-N 578.580 7.965 5 1 KKBF O=C(O)c1cc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586884191 OLZOMVURAQMDRN-PVMHJAEXSA-N 506.558 6.313 5 1 KKBF Cc1nc(C2CC2)sc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587013199 YSCZRLRSNFUIIW-UHFFFAOYSA-N 509.543 6.154 5 1 KKBF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@@H](C)c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)N2 587031785 POPGEURAWLADRV-PZIWGWIQSA-N 624.700 6.972 5 1 KKBF Cc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cccc1[N+](=O)[O-] 587261031 QCZKZYWANDLZLN-UHFFFAOYSA-N 507.458 5.729 5 1 KKBF CC(C)CCOc1cc2nc(C3CCN(c4ccc([N+](=O)[O-])c(C(N)=O)c4)CC3)[nH]c2cc1Br 587263084 KWKKXKFUHLISBO-UHFFFAOYSA-N 530.423 5.141 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1cc(OCCCN)ccc1-4 587580557 SCHTVXAUNFYROB-PCZUCLNZSA-N 740.812 8.251 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(c1ccc(Cl)cc1)c1ccc(F)c([N+](=O)[O-])c1 962997093 ROGHMMZPGVNAPV-YTTGMZPUSA-N 623.464 7.008 5 1 KKBF Cc1cc(F)cc([C@@]2(c3cc(F)cc(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963221179 WPVGXURDLBQWQZ-SCAVLVJOSA-N 725.632 7.487 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CC2OCCO2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233601 KCPUUBGKPXFUQW-JADSYQMUSA-N 667.627 5.476 5 1 KKBF CC1=CC=CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 1561534126 HBHHQQIZEXNSHZ-AJGOZXJMSA-N 550.871 11.209 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Br)cc1)Nc1ccccc1[N+](=O)[O-] 1772628296 ZOLNSFHKPKTGRL-UHFFFAOYSA-N 613.056 6.283 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-] 1772646594 DUOUEEYETSEUIF-UHFFFAOYSA-N 568.605 6.174 5 1 KKBF O[C@@H]1CC[C@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c(c-8c8c%18c%17c%17c(c%19c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c5c(c6%10)c5c%28c%25c(c%13c%24c%14c%22c%16c%17%21)c%115)CC%27=C([C@@H]%20[C@H]%23%26)[C@@]%192C1)[C@@H]%18[C@@H]3[C@@]41C[C@H](O)CC[C@@]871)[C@]9%15%12 1857741894 FGFVZUYXCJJQFG-LHSDKYQUSA-N 860.927 12.792 5 1 KKBF Cc1nc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C 1857745858 SUOVIBRMOSXNMO-UHFFFAOYSA-N 617.066 5.800 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCCC(C)(C)O 2356626350 URTRBZLSOOJMOH-UHFFFAOYSA-N 590.977 12.430 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O 2356651092 BLYISYDKTSMYSK-UXSFKWDCSA-N 743.082 10.874 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OCC)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 2356790709 FWXRGSXOHLBNIA-APDMLQBUSA-N 931.272 14.044 5 1 KKBF O=[N+]([O-])c1ccc(C(Cl)=Cc2cccc(C=C(Cl)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)c([N+](=O)[O-])c1 2356846553 BULADVQYBLGHOJ-UHFFFAOYSA-N 531.264 6.793 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4207293 GRQZLMKUTNSOCT-JTHBVZDNSA-N 558.772 5.148 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275029 FRGAFNLXFCSRDM-WUFINQPMSA-N 557.644 5.392 5 1 KKBF Cc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 13471189 LRWQOJYFZBJAOO-RUZDIDTESA-N 507.974 5.112 5 1 KKBF COC(=O)/C=C\C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C/C(=O)OC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 86047515 DFRROFUPJNRAIP-UGJJRUAASA-N 666.987 12.415 5 1 KKBF endogenous,in-man CCC1=C(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5[nH]c(cc1n2)c(C)c5C(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 95613276 HRYQLXGDUWLYBO-HQLCZOSHSA-N 778.859 6.316 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCC1CCCCC1)OCc1ccccc1 104964615 UJIFBUHQUZKFHK-MHZLTWQESA-N 622.744 6.427 5 1 KKBF O=C(O)C1(C(=O)O)[C@@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)[C@@]12[C@H]%22[C@H]%19c1c-%18c2c5c(c13)[C@@H]4[C@@H]7C9=C5[C@@]1([C@H]2[C@H]%17%14)C(C(=O)O)(C(=O)O)[C@]%10%131 150342204 UXJXOYOZCMIBIG-SIWVYEABSA-N 930.798 10.760 5 1 KKBF in-vivo CC[N@@+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC 253639346 ZWGYIQCSZDFZQV-XWQGWOARSA-N 781.224 10.272 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1 255273800 VRLAAMAUKABHCM-BTIMNUOYSA-N 747.026 7.342 5 1 KKBF Cc1ccc(-c2csc3ncnc(SCc4nc5cc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)cc5[nH]4)c23)cc1 587037132 APUQXPKLMBGLGF-UHFFFAOYSA-N 642.718 8.117 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 587258154 YAYGTFOUYVQVFU-IGVIHKOPSA-N 836.977 5.769 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502821 FLXDVLFGYXASQQ-LJAQVGFWSA-N 514.965 6.410 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587575883 LDYLFYCQHCYSKJ-WNJJXGMVSA-N 509.470 5.687 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587591393 VNSIATVIXKZLNM-MOYHWLBZSA-N 804.900 9.500 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccc(Cl)cc3Cl)c(C)c2c1 587618330 OWJVKMMHMHRYID-UHFFFAOYSA-N 520.394 6.092 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3)c2c1 587618397 PHMNHTUEISOHAN-UHFFFAOYSA-N 562.003 6.437 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663357 AZEZUTPFIODLFW-UHFFFAOYSA-N 573.606 5.989 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587943371 YPUZCJBOKBEHIB-AIQRETLKSA-N 918.848 6.591 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2c[nH]c3c([N+](=O)[O-])cccc23)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962711982 MYKWDFRXHZHUIZ-AFPLUKJUSA-N 651.670 6.282 5 1 KKBF O=C([C@H]1Cc2ccccc2[C@](CCSc2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1)C(F)(F)F 962759039 AIDAKAIMNQEQOR-VWNXMTODSA-N 520.960 6.320 5 1 KKBF COc1ccc(NC2=C[C@]3(CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214815 MNOSSANHHRKIMO-DWEWYUIOSA-N 692.681 6.853 5 1 KKBF COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(SC(F)(F)F)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC 1857537171 JTVIREKRLCVJOW-UHFFFAOYSA-N 550.578 6.938 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@]12O)c1cc(O)ccc1[C@@]675)[C@]34O 2356365368 LAZCWJWKRGKOSW-ANDPFBJISA-N 854.997 5.323 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356619400 GFPJSSAOISEBQL-PGSXYRMZSA-N 552.887 11.817 5 1 KKBF CCCn1c([C@H](C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21 38146618 MQBVKEIFZZSCCJ-INIZCTEOSA-N 559.523 7.948 5 3 KKBF COc1ccc(CN(CCN(C)CCCCCCNC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)c2ccccn2)cc1 28247308 CCLANJAQOUQKCP-UHFFFAOYSA-N 646.793 5.822 5 1 KKBF C[C@H]1COc2c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 29128332 GOBKLWRPUGDESX-BXKMTCNYSA-N 593.011 5.265 5 1 KKBF CCCCCC[C@@]1(CCCCCCCCCCCO[P@]([O])(=O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O 101969715 ZQKBUBHMGHZSER-LJAQVGFWSA-N 562.773 7.865 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163120 BQFASXNABUKFTL-UHFFFAOYSA-N 595.578 6.063 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165256020 KQJWOHKNTCKQIH-UHFFFAOYSA-N 849.838 8.258 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4[C@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O 253752265 KONCPTJGCDAFCV-HLFYWILQSA-N 894.934 7.578 5 1 KKBF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1 586977881 KDRBKZUESAUTSR-HNNXBMFYSA-N 513.193 5.132 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Br)cnc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587178125 QWDSVQYYNSFXFL-UHFFFAOYSA-N 546.308 5.809 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3F)c(OC)c2c1 587619953 MPXYZDMAVZDEPQ-UHFFFAOYSA-N 505.911 5.354 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)n3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587664014 VJSGIRCSHTVATI-NRFANRHFSA-N 560.655 5.799 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587683038 SXHPPLCRDXGDCA-IKNJAGRRSA-N 546.234 6.750 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587753904 XBRQWFJIELZEEQ-LAJNKCICSA-N 504.356 5.858 5 1 KKBF C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc2c(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3oc2c1 653823871 WBTJNJAPZSOHBL-YSFYHYPLSA-N 534.653 5.283 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cnn(-c3ccccc3)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214913 AEZYEFWRCNKYMW-YTMVLYRLSA-N 665.590 5.883 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(CN3CCCC3)cc2)(c2ccc(C(F)(F)F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229356 VQWBYQBICAVAPS-JYBRNLSSSA-N 808.766 8.376 5 1 KKBF CCOC(=O)c1[nH]c(C)c(C(=O)C[C@@]2(C(=O)OCC)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963233620 KELYGBVSHYCASY-IMSFFZSHSA-N 784.731 5.622 5 1 KKBF COc1cc2cc(Cn3cc(COc4cc(OC)c(OC)c(OC)c4)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772656528 HAEUAFUFTUNUIM-UHFFFAOYSA-N 575.618 5.272 5 1 KKBF CCOc1ccc(N2C(=O)[C@H](Oc3cccc(-c4nc5ccccc5s4)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1857629228 AJEHOWKEUWWAAJ-WUFINQPMSA-N 537.597 6.806 5 1 KKBF COc1cc2c(c(O)c1OC)CCN(C)[C@H]2Cc1ccc(Oc2c(OC)c(OC)cc3c2cc2c4c(c(OC)c(OC)c(OC)c43)CCN2C)cc1 1857629432 LOJCAQXNFYUVFA-LJAQVGFWSA-N 710.824 7.315 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356448244 VQRDXSHBTRAWGW-NEZYTNNNSA-N 610.923 10.315 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356778222 PEXNTENPZQOUIE-OLGWYRKHSA-N 701.092 13.959 5 1 KKBF COc1ccc(CCN(C)C)cc1[C@@H]1C=C(C)C[C@@H](c2cc(CC[N+](C)(C)[O-])ccc2OC)[C@@H]1C(C)(C)O 33830400 XSNVSMMJCXGEQW-WAKHXKBOSA-N 524.746 5.529 5 1 KKBF C[N+](C)(Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1)C1CCOCC1 34804374 NLDVDIXLYWOKRA-FRKPEAEDSA-O 509.592 6.780 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc(O)c5c(=O)cc(C)oc5c4c3OC)c2c1 42804389 FFNPXDMNZBCNMN-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF biogenic,in-vitro COc1ccc(CCN(C)CCCN2CCC(NC(=O)c3cccc4c(=O)c5ccccc5sc34)CC2)cc1OC 49604994 GTQOCRCLMOMKAD-UHFFFAOYSA-N 573.759 5.191 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 102935908 ZUCLYSUAXIPVLL-NPSWFCGMSA-O 530.707 5.253 5 1 KKBF O=C(/C=C/c1ccc(O)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103219764 ABWWSKGZEDOCHF-FESLSTPNSA-N 500.898 5.435 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@H](CC)CC[C@@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163664 YQPDCJQOSMODTG-LEWJYISDSA-N 547.656 5.764 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105198684 BSYSDWWBEYLGJC-UHFFFAOYSA-N 622.534 7.845 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4cccc(C(F)(F)F)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198916 LVNWUYYFSKKFNC-UHFFFAOYSA-N 563.561 7.482 5 1 KKBF CC(C)=CCC[C@H](c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586899325 YFOPDRWYLRNBGD-NHQPXTCASA-N 652.718 10.174 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1 586953930 SYHPPDYUNWOCOO-MSUUIHNZSA-N 633.730 6.167 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587180777 LREINWUFMSIZAS-INIZCTEOSA-N 893.983 6.630 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587591403 VNSIATVIXKZLNM-VQUNDFBRSA-N 804.900 9.500 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C(F)(F)F)c3F)c(C)c2c1 587619476 GJLZROZAUOVREO-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)o3)c(C(=O)C(F)(F)F)c2c1 587619479 GOWWXJQDWPGTIK-UHFFFAOYSA-N 523.445 5.199 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587661713 BNHOYVSSJCPHMU-UHFFFAOYSA-N 554.569 7.092 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587668077 YTJQMXOVTQCVFZ-UHFFFAOYSA-N 585.642 5.314 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800291 AYSHELTXUJKREJ-KQJHNRRTSA-N 806.777 9.617 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3ccccc3-c3ccc(C4=CCc5c6ccccc6c(O)c6cccc4c56)c4cccc1c34)N(C)[C@@H](C)C2 962558089 AJTNVIRUVDCGNP-DNFRPOICSA-N 651.806 10.006 5 1 KKBF COc1cc2c(cc1OC)[C@](COc1ccc([N+](=O)[O-])cc1)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962631423 RIPOTYQYAMCPKI-QLXKLKPCSA-N 527.415 5.574 5 1 KKBF C[C@@]1(c2ccc(F)c(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225644 AQNUVONLCRRJMB-XYFQYJLHSA-N 647.999 6.525 5 1 KKBF CCCc1c(O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(O)c(CCC)c(c1c23)c54 1651430 XZJHHJVRLNPXAU-UHFFFAOYSA-N 518.562 5.246 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cccc(OC)c1OC 4216875 WTTYTWCODZGWEC-AHKZPQOWSA-N 543.617 5.002 5 1 KKBF C[n+]1cccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4ccc[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1 95540154 OVUWRSIKVQIXLO-UHFFFAOYSA-N 778.964 8.928 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105190673 ZZJZBSZPMNOWPA-RQSHQZPGSA-N 580.541 8.632 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 150557748 YVAXPVVFNIJWBK-ZYJXEGDYSA-N 887.175 12.205 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c4c7c4c%22c(c%21%17)c7c%16c%13c%10c7c84)[C@H]2[C@H]%20c2c-%19c4c7c8c2[C@]3(C1)C1=C5[C@@H]2[C@H]3[C@@H](C5=C7[C@H]([C@H]%14C%12=C5[C@H]3[C@@H]%11[C@@]93C[N+](C)(C)C[C@@]623)[C@@H]4[C@H]%18%15)[C@H]18 169347462 FSDQXCDUDGIUJZ-JIMQHBCZSA-N 877.018 11.963 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627190 VRRBNIYSTZBWNF-PSYSMSQMSA-O 765.046 11.070 5 1 KKBF O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)n2c(O)csc2=O)cc1)N1CCCC1 169729290 WYJYFLBXNMNKHI-AREMUKBSSA-N 559.644 5.680 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)OC)[C@H]3C 238785524 NUQASTRTTSQPAJ-SHNLADLASA-N 620.706 6.388 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 255224260 KWOZSBGNAHVCKG-OVTSNIGQSA-N 889.235 13.481 5 1 KKBF CC[N+]1(C)CCN(C(=O)[C@]23CC[C@@H](C(C)C)[C@@H]2[C@@H]2CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1 299886589 XKQSNFLKDFKDIT-YKJQQGKGSA-N 567.923 7.602 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3 473112466 DZSLVRSYGSLEGV-KXLPFTAXSA-N 899.147 7.140 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2cc1Cl 587122378 KEHAYTOWTZOWDQ-ORCRQEGFSA-N 589.755 8.171 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 587573009 ARGOIZOPHANRQD-ABYGYWHVSA-N 505.486 5.856 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587575299 IWQATHACHLJSID-IGKIAQTJSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C)c2c1 587617234 CEDMMZPHVRYPKM-UHFFFAOYSA-N 516.373 5.623 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(Oc3ccc(C=O)cc3OC)c2c1 587617407 FGIJPTVEQJARHX-UHFFFAOYSA-N 642.473 7.473 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)Nc3ccccc3OC(F)F)c2c1 587620706 ZEOBVCXZCWWQEO-UHFFFAOYSA-N 608.579 6.406 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744914 DEQSZIAMEMPXIZ-PHZMSIOZSA-N 742.689 8.368 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 587860379 USCSIZQNAXKBGL-UHFFFAOYSA-N 646.508 7.783 5 1 KKBF O=c1cc(Cn2cc(COc3ccc(OCc4cn(Cc5cc(=O)oc6c5ccc5ccccc56)nn4)cc3)nn2)c2ccc3ccccc3c2o1 653773251 MWYBZFCFCBVZIA-UHFFFAOYSA-N 688.700 6.643 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069844 BSSVUIBSWFPFAZ-XWMGQJRSSA-N 857.226 11.139 5 1 KKBF in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069879 RDUYXVUZPBWYNT-AMBNCDRRSA-N 939.416 14.899 5 1 KKBF in-vitro CC(C)(C)c1ccc(NCC[C@@]2(c3ccc(Cl)c(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963215458 BGLOWZJUQNYLRG-VVXVWDIVSA-N 825.702 9.819 5 1 KKBF CCCCN(C)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CN(C)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772631639 BJYVXTZILSKNDP-VMPREFPWSA-N 696.926 6.621 5 1 KKBF O=C(NCc1ccccc1F)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857655255 VBTBGSILXGAHCX-NDEPHWFRSA-N 541.604 6.434 5 1 KKBF COCO[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)[C@](C)(O)C1 2356283887 FNGCAJLOBCLUNP-MPMLXKKOSA-N 630.954 10.226 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@@](C)(O)C1 2356351699 DMIZRPYRGXTGQW-OXPZEKEASA-N 656.948 9.690 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C 2356388351 BHONBYIDLOVJEW-MABAWHDTSA-N 705.124 13.427 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O 2356518694 YNIWMLHSONPLJN-GPLYZJEJSA-N 759.081 9.844 5 1 KKBF NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 38146271 ALWPGNDKYUUUPB-SSEXGKCCSA-N 565.674 5.100 5 3 KKBF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055565 FKVVPWCYJBELQK-GGAORHGYSA-N 502.329 5.491 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(OCC)cc1 4217140 STMBLMFIOGYZTG-CLJLJLNGSA-N 511.575 5.095 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(Cc4ccccc4)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 49627424 DLGPWOJRFLRLLR-DRBXNAFSSA-N 725.825 9.126 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)N3CCN(c5ccc([N+](=O)[O-])cc5)CC3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 150601278 FKNANUWCRQQZMD-PJOJJWDTSA-N 866.837 5.505 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714256 YSIRHAOVEBLRHG-NOZRDPDXSA-N 525.632 5.917 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCC(C)C 255212936 GNAOUFRTLQOISP-YBOOOCTNSA-N 803.090 10.620 5 1 KKBF CC[C@@H]1CN2CC[C@@]34C5=C(C[C@]6(CN5c5ccccc53)C3=Nc5ccccc5[C@@]35CC[N@+]3([O-])C[C@@H](CC)[C@H]6C[C@@H]53)[C@@H]1C[C@@H]24 255217489 HKAGGHHSVSICEN-IGPXJTSNSA-N 572.797 6.693 5 1 KKBF COc1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCCCC23CCCCN2CCCC3)cn1 299821691 LUMRSOLRPSAZEE-NXKIGICWSA-N 586.784 7.757 5 1 KKBF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)C(C)C)cc1 586936664 JJVUYLSURFRMQW-VWLOTQADSA-N 500.624 5.181 5 1 KKBF O=C(O)c1cc2[nH]c(-c3sccc3S(=O)(=O)NCc3ccco3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586945252 CAMYCKQJBMYDGE-UHFFFAOYSA-N 613.629 5.645 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502818 FLXDVLFGYXASQQ-GDLZYMKVSA-N 514.965 6.410 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(C)c(C)c3)c2c1 587620236 SMZPKHPJJKGPKY-UHFFFAOYSA-N 529.521 5.671 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Oc5ccc(O)n5-c5cccc(Br)c5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C 587937291 PKAGSPKKJRVZPE-GTXOTYDSSA-N 667.729 10.642 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943111 MDMIFYMRLZJVPJ-BDINULGYSA-N 918.848 6.805 5 1 KKBF CC1=C2C(=NC3=C([C@@H]2c2ccc(C)cc2)[C@@]2(CC(C)(C)C3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)NN1 963220982 JERQOBWPUTWRSU-BMDKRCHKSA-N 796.837 7.625 5 1 KKBF CCOc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1Oc1cnn(-c2ccc(C)cc2)c(=O)c1Cl 963222476 KOFGSCJQCRFNMQ-XPNCQOHCSA-N 860.232 8.257 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2ccc(Br)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227595 QHGIEIYNUZAICX-AJCPBJRWSA-N 782.575 8.247 5 1 KKBF CC(=O)S[C@@H]1CC2=C[C@@]3(CC[C@]2(C)[C@H]2CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@@H]21)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c2ccccc2-c2ccccc21 963230118 WIPFSOYSGZFHND-VMTUDYEISA-N 891.996 8.961 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 2481581 MAKRFFOVZFJOMG-UHFFFAOYSA-N 577.899 6.416 5 1 KKBF Cc1ccc(C)c2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6c(C)ccc(C)c6nc45)cccc3cc12 26481070 IXEFHGDOTWLAQQ-UHFFFAOYSA-N 611.790 7.195 5 1 KKBF C[C@H](CN(C)C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27647325 BCUQEIYALMYPBQ-JUUFOKNVSA-N 516.476 7.032 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)\C=C/C1=C(C)CCCC1(C)C 62234674 HRQKOYFGHJYEFS-NFOVPRDWSA-N 536.888 12.772 5 1 KKBF Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1 71295356 GCRHFBFSDNBRFV-USTVPMLWSA-N 525.591 6.244 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5ccc([N+](=O)[O-])cc5)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 72123733 GUGWGNQYWNYWMM-QIXIFPRPSA-N 639.617 5.387 5 1 KKBF O=C(/C=C/c1ccc(O)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103219762 ABWWSKGZEDOCHF-AQVHQIKZSA-N 500.898 5.435 5 1 KKBF FC(F)(F)c1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169289625 WZFIEHXKZQVWLZ-OFLJFDRCSA-N 903.024 9.734 5 1 KKBF CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NCC)C(CC)=N1 169716173 GOVUFOVJPSPZAS-UWXQCODUSA-N 691.917 7.718 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 253637182 FILPLMRNGCCANH-CDPXZGJYSA-N 798.886 6.258 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@@H]3OCCc4ccsc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587034795 HRWAAOQYDGZRSB-VWLOTQADSA-N 524.554 5.763 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587053352 DBYXYBQQHTUGAZ-JOCHJYFZSA-N 595.987 6.071 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587083484 WNRSHNIAKDWULP-TWGQIWQCSA-N 507.175 6.264 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)c(Cl)nc4[nH]3)c-2cc1F 587173064 TWSOHXUYUYQMLA-UHFFFAOYSA-N 750.593 8.698 5 1 KKBF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]2)cn3C2CC2)CC1 587173122 WKKCKXHZSKCRCV-UHFFFAOYSA-N 685.712 6.443 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(-c4cccc([N+](=O)[O-])c4)nc4c3c(C)nn4C)c(=O)c3ccccc23)c(O)c1 587663378 BWKOVGWNANFCPW-UHFFFAOYSA-N 659.747 7.030 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587718485 ZLLMIGFJVDSDMP-VERVWZFWSA-N 525.296 6.931 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2Cl)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948477 AEGHAJPJTXDSTQ-RUZDIDTESA-N 517.935 5.793 5 1 KKBF COc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 962965535 LFVKVBJGFXDPIP-UUOWRZLLSA-N 518.900 5.111 5 1 KKBF COc1cc([N+](=O)[O-])ccc1-n1cccc1[C@H]1c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963203694 VCONLVLTXXZOFT-BHDXBOSCSA-N 605.603 6.337 5 1 KKBF C[C@@]1(c2sc(-c3ccc(F)cc3)cc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217015 CVTQFJQMYGBXTF-GOOPYHEFSA-N 710.696 7.182 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231019 JRACSHCRJOOJIW-AWLITPKASA-N 766.738 8.790 5 1 KKBF O=C(NN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)c1sc2ccc(Cl)cc2c1Cl 1857634585 ZCRCJVJHBVYQAG-PDGQHHTCSA-N 537.384 6.091 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(F)cc3F)c2c1 1857644990 OWSHXRBVXXKNBX-MHZLTWQESA-N 528.024 6.216 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc3c(=Nc4ccc(Oc5cccc(C(F)(F)F)c5)c(Cl)c4)nc[nH]c3s2)cc1 1857654945 CVPFCYLCPFZYHE-UHFFFAOYSA-N 542.926 7.897 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356467867 HLVUXUXYJGWECZ-OIJLKZSISA-N 747.026 7.507 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C 2356551690 OCDSWQXGIQUZCF-UHFFFAOYSA-N 566.914 12.563 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158657518 GUPZURGDJZGOCB-GWRSVMHXSA-N 830.983 6.944 5 3 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158658932 CYNSVOGBVFVSMI-CRCOQUFZSA-N 830.039 9.972 5 3 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccccc1Br 4153443 COLMRTKUWNXRHI-ISKFKSNPSA-N 558.816 5.818 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273611 DKBLJHRLUUNFHD-GOTSBHOMSA-N 537.491 5.552 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C(N(C)C)=N1 26484763 NIHLNHYHDNICJK-PGUFJCEWSA-N 663.775 7.087 5 1 KKBF Cc1c(O)c2c(=O)c3c(O)c(C)c(O)c4c5c(O)c(C)c(O)c6c(=O)c7c(O)c(C)c(O)c8c(c1O)c2c(c34)c(c78)c65 26579087 ZNGHFEFDMABYEB-UHFFFAOYSA-N 564.502 5.109 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529269 FVJRHPMFFOVSGB-WLFXDIPCSA-N 545.723 7.844 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 28868405 HRODBZCRGHWKQX-XMMPIXPASA-N 546.624 5.459 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174798 WBGHOJDURUDYHD-UHFFFAOYSA-N 525.531 7.379 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 95543766 NJWMRMQXQRIEMA-NKGNJIJYSA-N 754.718 8.961 5 1 KKBF O=C(CSc1nc2c3ccccc3nc-2c(O)n1-c1ccc([N+](=O)[O-])cc1)Nc1ccc(F)cc1F 100705957 KWTMHWQJTHXKSM-UHFFFAOYSA-N 507.478 5.148 5 1 KKBF O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103218478 CMNKKJHCFOCPHA-FQKQOIFNSA-N 529.896 5.637 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105163142 OVRGTEYRSFNJLM-UHFFFAOYSA-N 555.944 6.309 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2Cl)cc1[N+](=O)[O-] 165228512 KXMPTEZIWZJEJF-UHFFFAOYSA-N 849.882 8.962 5 1 KKBF CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 255285150 YSNDIOZFQNZVGY-MIWKURNYSA-N 705.124 14.044 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586914515 SFQYYZNHXMNEJP-UHFFFAOYSA-N 584.540 6.613 5 1 KKBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)cc([N+](=O)[O-])c4[nH]2)cn3C2CC2)C1 587172806 NAFWAZMCCLHEOD-AWEZNQCLSA-N 555.408 5.007 5 1 KKBF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172911 PYZDFKLHNPSSAI-UHFFFAOYSA-N 787.849 7.247 5 1 KKBF Nc1ccc2oc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2c1 587252299 VWQAIHMTIQZSQG-UHFFFAOYSA-N 503.470 5.840 5 1 KKBF COc1cccc(-c2cc([C@@H](C)Oc3ccc4c(c3)oc(=O)c3ccccc34)nc3c2oc2ccccc23)c1 587367075 YEURCZHVIORJIT-LJQANCHMSA-N 513.549 8.056 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587544452 DVYOFYVEXNLWOT-BVAGGSTKSA-N 523.419 6.814 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587703706 ZDFATRXQXJJHGX-YYUOZPCZSA-N 550.812 5.357 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587937853 ZFNNJVZHTACZDZ-AQAYQZGQSA-N 886.831 6.358 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Br)cc2)(C2CNC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212141 CVKBGZKJGZSEEI-GVYVVWIYSA-N 715.513 5.695 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)c2ccccc2C[C@@H](C)N1CCC)[C@H](CCC(=O)O)[C@@H]3C 963238257 ZXHSIWUFSWTHMF-CLEOHBOCSA-N 693.936 9.816 5 1 KKBF CC1(C)Oc2cccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2O1 963242166 WRCGWSIKLHSWFS-LBNVMWSVSA-N 653.600 6.066 5 1 KKBF CC1(C)C[C@]2(c3cc([N+](=O)[O-])ccc3O1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963413440 IALGMPBAPSCHHE-IADCTJSHSA-N 511.534 5.033 5 1 KKBF CC(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(F)ccc4c4ccccc34)CN2C1=O 1857642100 ZHICRMLHJFDSBN-ZHIDKGTKSA-N 861.050 5.037 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356462793 FMUTWECJHLYSSS-SYRQOENSSA-N 705.124 13.427 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154459 VUYUCCZGXRANRR-LADGPHEKSA-N 563.916 5.954 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC[C@@H]4C[C@@H]4c4ccccc4)ccc3n(C)c12 26289124 VWXZMCCBPAHIRF-WIOPSUGQSA-N 506.650 5.662 5 1 KKBF O[C@H]1c2nc(c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc(s4)c2-c2ccccc2)C=C3)[C@H]1O 29055525 NTJNAQMAPAUPSA-PIYFIQLCSA-N 682.870 11.387 5 1 KKBF O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H](c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)[C@H]2CCCCN12 66259328 HLFINDRDUOPFOH-COPCDDAFSA-N 511.422 6.805 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc(Cl)ccc3Cl)cc2[N+](=O)[O-])CC1 165391713 YYCPSYXLUCFFKA-UHFFFAOYSA-N 896.338 9.758 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221646 JRHJXXLCNATYLS-IDNWTBNQSA-N 584.885 9.615 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587056309 LSGGDEKUWFWMFY-PPHZAIPVSA-N 702.547 8.281 5 1 KKBF CCCCCOc1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587056857 VDZFYLHEQAXBPA-NRFANRHFSA-N 537.842 6.583 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2c1 587125009 ZKBQZEWJHPILIO-KTAJNNJTSA-N 555.310 7.518 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587265822 XZWKXZWUHIJUHM-AWEZNQCLSA-N 522.489 5.492 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546465 QYSYKIBRFUONED-FREGXXQWSA-N 554.942 6.233 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3O)c(C(=O)c3ccc(F)cc3)c2c1 587621000 KZYMMZDUZRWNEX-UHFFFAOYSA-N 561.547 5.628 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587744369 DSUCHAUCYCCVSZ-AKJBCIBTSA-N 563.468 5.351 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587752343 RHXPHUAMKWTVTD-QKVFXAPYSA-N 505.344 5.045 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC 685933188 YWVSCSFOXQDMHS-IBVROCFLSA-O 855.171 12.905 5 1 KKBF endogenous,in-man COc1ccc2c(c1OC)[C@@H](c1c(OC)cc([N+](=O)[O-])cc1OC)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672657 KUAZXYJQMGPDBZ-DEOSSOPVSA-N 546.498 5.436 5 1 KKBF CCOC(=O)CC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962681144 XODDJEORHHNILA-GDLZYMKVSA-N 586.563 5.916 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@H]2Cc2c(F)cccc2Cl)N1 962923824 GIJAUEOSOFKTIA-MUZLBZEFSA-N 646.031 5.316 5 1 KKBF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCC2OCC(C)(C)CO2)(c2c3ccccc3cc3ccccc23)N1 962958744 UYACGDXBNZHWBS-WZPDBAAASA-N 546.755 8.602 5 1 KKBF C[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963024273 UMQNEWUFXHGRHB-ATIYNZHBSA-N 524.360 5.798 5 1 KKBF Cc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1 963222093 YMCIFWIFISNCTI-XCZPVHLTSA-N 613.554 6.006 5 1 KKBF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@]2(N1)c1ccccc1-c1cc([N+](=O)[O-])c3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 963689144 ZCEMDMNDZATPIP-PGTVNQEDSA-N 811.850 9.054 5 1 KKBF CC(C)=CC[C@@H]1CC=C(COC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=CC[C@@H](CC=C(C)CO)C2(C)C)C1(C)C 2356520862 BNSGWPNULKBXGC-PHZPHDDVSA-N 867.265 11.251 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356635262 UOGZNTWAFCMEMT-NZCKGYRVSA-N 707.140 14.104 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209953 VNJDHHPXURTIAL-IRLDBZIGSA-N 554.308 6.208 5 1 KKBF CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O 27313303 AGHWHQVSFVVCAO-UHFFFAOYSA-N 556.586 6.885 5 1 KKBF CCC(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)C 28473779 JZTLGBOWNLALGA-ZNFSXRAMSA-N 587.117 5.087 5 1 KKBF O[C@H](COc1ccc(C(c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCCC1 28529592 ZLFYLYMXBQDSTJ-AQNGQCJWSA-N 658.883 7.624 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148942 YZCPWAUJBVYSGY-RBUKOAKNSA-N 519.602 5.332 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1)N1CC[C@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 84690824 KMSNBRJIQXKXEE-GOSISDBHSA-N 530.006 5.774 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558574 STQUXYWUPXSBHS-NMUBDWGHSA-O 839.213 13.469 5 1 KKBF endogenous,in-man COc1cc([C@H]2CC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 98082588 PESRZWMWLNBYPL-AREMUKBSSA-N 560.998 5.173 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104967797 UBWHJRJAMBEMBR-AREMUKBSSA-N 581.739 5.052 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164078649 VEHSCLYKGMXRJJ-UHFFFAOYSA-N 690.845 7.767 5 1 KKBF O=C1CC[C@@H](C(O)(c2ccccc2)c2ccccc2)N1c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(N3C(=O)CC[C@@H]3C(O)(c3ccccc3)c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2 169301462 NKQAMMLYFSGHBL-PMJKTPMFSA-N 993.180 12.853 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 169627188 JCKZIUAUHBQKBD-MACMARKNSA-O 767.062 11.294 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](OS(=O)(=O)O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 255269000 SULXBRKKQHUZMV-HWFHZMFDSA-N 680.948 8.316 5 1 KKBF CC(C)=CCC[C@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586901340 HBBQONCIJJTULI-IUINUPTMSA-N 628.945 11.810 5 1 KKBF CC1(C)COc2c(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cccc21 586911559 IMDMXXAUJGZSCN-UHFFFAOYSA-N 518.525 6.182 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl 586949342 SDYIIHUOMACLNY-UHFFFAOYSA-N 592.902 7.762 5 1 KKBF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5c6ccccc6c6ccccc6c5[nH]4)nc3n2)cn1 587130414 LZQWLARYUSNEJD-UHFFFAOYSA-N 508.536 5.913 5 1 KKBF O=C(/C=C/c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1ccc(F)cc1 587166305 AWRIKOUXFBRRBU-MDZDMXLPSA-N 535.487 5.636 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc([N+](=O)[O-])cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200347 CXHICJBAWHRKGW-IBGZPJMESA-N 519.561 6.378 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc([C@H](C)Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[nH]c4c3)o2)cc1 587266205 XCECWYHCZXHWFU-ZDUSSCGKSA-N 501.459 5.278 5 1 KKBF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587534530 ZXKOLEVCOGHGKD-LJAQVGFWSA-N 592.670 6.156 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572868 ABDUPVGCEITDEI-WNJJXGMVSA-N 527.485 5.058 5 1 KKBF CNc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749473 YMFIUOYJJPMHOG-OZAJXLCCSA-N 514.351 5.062 5 1 KKBF CC1(C)CC2=C([C@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962648915 YXMONDXVASVILS-QVCIDQCBSA-N 597.763 7.890 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963009950 FKTCDUQLHXTAAI-PJISXUAISA-N 578.452 7.088 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2ccc3ccc4cccc5ccc2c3c45)N1C(=O)OCC1c2ccccc2-c2ccccc21 963350227 AITXKUTUXZLLHT-OMBCEYFDSA-N 629.712 8.728 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356706340 CAISIFYSRIYZSH-UGCMZWGCSA-N 652.913 8.079 5 1 KKBF COc1cccc(CNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 2478484 ZSSJLHNPQBNNRL-UHFFFAOYSA-N 511.893 5.657 5 1 KKBF CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(OC)cc12 2504729 TWOVHUYOMTVDRB-PECMWBAKSA-N 502.658 7.790 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4046398 CHUQLXVHVDRSMV-NOZRDPDXSA-N 561.853 6.072 5 1 KKBF OC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 27651702 YTVAVOFXJPQEIU-DNGXXSEMSA-N 529.471 7.385 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3c(C)cccc3Cl)c2cc1OC 105139153 AVKPHRGWIVNAOK-UHFFFAOYSA-N 607.111 6.306 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCN6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165346299 BUHXVQINRDNBIZ-UHFFFAOYSA-N 961.026 8.807 5 1 KKBF O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])/C=N/CCCCCCCC/N=C\2 195517885 IWIFMCOZNOOFIW-LJHNCSMGSA-N 545.596 6.248 5 1 KKBF CCCCCCNC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4[nH]c(cc5nc6c2c(=O)n(CCCCCC)c(=O)c-6c5C)c(CC)c4C)c([C@H](C)OCCCCC)c3C)[C@H]1C 253693483 WTJIJWPJJUABRL-VXNVPORPSA-N 819.148 11.357 5 1 KKBF NC(=O)c1cc(N2CCC(c3nc4cc(OCc5ccccc5)c(Br)cc4[nH]3)CC2)ccc1[N+](=O)[O-] 587263405 TXTXXWJCALEMQY-UHFFFAOYSA-N 550.413 5.296 5 1 KKBF CN(C)c1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587332253 FRLLYPFCIZEXSE-FIBWVYCGSA-N 542.519 5.506 5 1 KKBF O=C1c2ccccc2[C@]2(c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2c([N+](=O)[O-])ccc(O)c21 963014236 RTWDCMDSOOZQKC-GPNASLBKSA-N 593.979 5.423 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O 963147876 OUPOTEXDCUYRTF-OPVNXHAKSA-N 607.641 5.105 5 1 KKBF O=C(COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Nc1ccccn1 963233907 KYPAWJLZNBXESR-NHZFLZHXSA-N 731.674 5.971 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1OC 26487290 ZLPXBISRUBFACK-UHFFFAOYSA-N 568.695 6.238 5 1 KKBF O=c1ccc2cnc3ccc(-c4csc5ccccc45)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64539003 MGJVZCAYWBYBPF-UHFFFAOYSA-N 556.613 6.849 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149296 QELIRIWDFQIDTD-VQTJNVASSA-N 503.603 5.366 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 85926035 WBXYNQBROQPCES-DEPOHFKTSA-N 600.884 8.970 5 1 KKBF in-man O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95587847 LPNIWAZQMCVPCX-UHFFFAOYSA-N 649.839 10.672 5 1 KKBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)c(F)c1 103244267 XZNLYBSMBDHSIB-FPYGCLRLSA-N 543.382 5.655 5 1 KKBF CCOC(=O)[C@@H](Cc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)cc1)NC(=O)c1ccccc1 103285940 QXMJRUNATUKYMO-HHHXNRCGSA-N 521.569 5.429 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105198185 LJMLXDFVXRXJTG-PKJNMOSASA-N 580.541 8.632 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1 198565689 JIHCIAJCNWUMKM-FQEVSTJZSA-N 519.557 6.454 5 1 KKBF CC(C)=C/C=C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 238737769 YRMTZGJDOCHJPY-LXRPGOKBSA-N 538.904 12.996 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 238765533 NSFSLUUZQIAOOX-CMUXQDGESA-N 592.696 7.120 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)C 586920146 LJGUSNPFHQQLOM-CHUPZNOZSA-N 680.783 8.194 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc5nc6ccccc6nc5cc4[nH]3)cccc12 586944437 VPAQEBOMHFNAMR-NRFANRHFSA-N 553.692 5.027 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587114082 UXSHFKDRKSEXFM-UHFFFAOYSA-N 516.431 6.531 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(-c5nc6ccccc6s5)ccc4[nH]3)cc2)nc1C(F)(F)F 587117614 FWJHKHLQVKKVOM-UHFFFAOYSA-N 520.496 6.678 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2N(C)c2cc3c(=O)c4ccccc4n(C)c3cc21 587485651 JIEBFFAHKQKDJU-XIFFEERXSA-N 516.597 6.340 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240746 RUMLIGPZKIZQRS-DITALETJSA-N 769.144 8.271 5 1 KKBF COc1cccc([C@@]2(c3cc(Cl)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963243079 ZGHCSLYTNRJOOK-WLMPYFOXSA-N 757.539 7.471 5 1 KKBF Cn1c2ccccc2c(=NCCCN2CCCCC2)c2oc3ccc(OCC(=O)NCCCN4CCCCC4)cc3c21 1772622462 BMLBADCANVSPER-UHFFFAOYSA-N 571.766 5.225 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3ccccc3C(F)(F)F)cc(Cl)cn12 1857591559 BDGGDSWIRMBPRE-UHFFFAOYSA-N 527.933 6.040 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCC(C)C 2356405851 GNAOUFRTLQOISP-AHFLEGQHSA-N 803.090 10.620 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 2356766301 VVFBOZZJPYSOOO-JLHOXTAVSA-N 622.843 6.321 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4045010 JOCZLKFPCWZDPE-VPUSJEBWSA-N 535.044 6.020 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@H]4[C@H]3C2=O)cc1 5850993 DGKFVZWKJNAMFW-KGRUEWCGSA-N 501.583 5.918 5 1 KKBF CC/N=c1/cc2oc3cc(NCCC(=O)N[C@@H](Cc4ccccc4)C(=O)OC)c4ccccc4c3nc-2cc1C 29057612 ZXLCHAUOQGUQPM-BYMFYUDKSA-N 536.632 5.017 5 1 KKBF C[C@H](COC(=O)NCCCNCCCCNCCC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 58683128 TUEDLLSKYISCES-ICLXHHOBSA-O 605.973 5.814 5 1 KKBF O=[N+]([O-])c1ccc(-c2cnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]2)cc1 66252013 XVFHWJYHLLBKSV-UHFFFAOYSA-N 552.392 6.868 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163696 YDRKQRWIARUERX-ROUUACIJSA-N 501.612 6.333 5 1 KKBF Cc1ccc(S(=O)(=O)N2CC[C@H](CN(Cc3ccc(Cl)cc3)Cc3ccc([N+](=O)[O-])s3)C2)cc1 84690825 SHGXTPISMAVZBP-HXUWFJFHSA-N 520.076 5.331 5 1 KKBF COc1cccc(COc2c(I)cc3c(c2I)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)C3)c1 95606082 ZOTRBYBOCSBVPN-KXOMFBTKSA-N 740.288 5.443 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc([N+](=O)[O-])cc1 105175112 LQFSLSFXUQENFH-UHFFFAOYSA-N 541.917 6.266 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)CC=C1 138062579 BMQNSHDVIYZULR-GMKWGACXSA-N 550.871 11.353 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(OCc2ccccc2)cc1 165368406 MGKYSNQBRQILBG-UHFFFAOYSA-N 902.470 9.566 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169298669 NYQQCQUICGAJKY-RHQLNJCQSA-N 969.142 7.354 5 1 KKBF CCC[N+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@]34CC[N+]6(CCC)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 169351298 RZXCKNVSSZPLGB-WWCHWTGASA-N 670.942 6.116 5 1 KKBF COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)(C)C)=C4C)c([C@H](C)O)c3C)[C@H]1C 238748582 WODAQJFEGPSSDV-HSQYWUDLSA-N 608.783 7.931 5 1 KKBF CC[N@@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@]1(c3ccccc3)CC[C@H](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)c3ccccc31)C2 254043379 LIIILPIXOYWUHW-OMDOCGIASA-N 600.844 6.256 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1)C(C)C 586921681 UCDQMENLGWZMNB-MDYZUHPWSA-N 735.906 10.592 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587047649 ZRCAEKPJVRALHK-DEOSSOPVSA-N 557.434 7.165 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])c(OC)c1)CC2=O 587481422 BVJWLMRQWIUEQX-HHHXNRCGSA-N 584.647 5.791 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(Cn4nc([N+](=O)[O-])cc4C)cc3)c(=O)c3ccccc23)cc1OCC 587670192 PSUFMJFLLDDSPD-UHFFFAOYSA-N 553.575 5.011 5 1 KKBF O=C(O)c1cc2[nH]c([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587969976 WJHWFPXGWTXDII-FGZLJZMGSA-N 520.541 5.492 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C 936069875 QABFXOMOOYWZLZ-IGSUPURDSA-N 536.888 12.318 5 1 KKBF in-vitro Cc1cc(C)cc([C@@]2(c3ccc(CN4CCCCC4)cc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963008314 BOEIWJCWILGFCK-KBWDKOKWSA-N 646.835 7.729 5 1 KKBF COc1ccc([C@@H]2C[C@@H]2[C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225773 BCEIMEMLBBRIFJ-PQLNGXDRSA-N 727.726 7.525 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21c2ccccc2C(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963905412 XBPVKOBWUGLURA-KSPMJJNASA-N 644.684 6.919 5 1 KKBF CN(C)CCCN[C@@H]1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc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c1ccc2cc3ccccc3cc2c1 2356831076 JLYMHWVYAPDSHN-NZBWRDLSSA-N 762.132 9.981 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCC(C)C)[C@@H]3C 2356859060 SQMXFBMHMXRIDL-AKVSPWPQSA-N 857.193 13.574 5 1 KKBF O=C1CN2C(c3ccccc3)=NN(c3ccc([N+](=O)[O-])cc3)[C@@]2(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1 5854131 UTQYGDCILBVUDZ-YTTGMZPUSA-N 564.045 6.390 5 1 KKBF COc1ccc2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6ccc(OC)cc6nc45)c3nc2c1 26471899 CAIAVAAPTLUBLK-UHFFFAOYSA-N 615.734 5.978 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 100735949 DYUUPIKEWLHQGQ-RFNPECJDSA-N 584.885 9.615 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 102192447 PWAYOKPSDOKFKY-QEEVNEAZSA-N 582.822 6.728 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6[C@@H]([C@H]5C7=C%10[C@]5(C[N+](C)(C)C[C@@]8%115)[C@H]9[C@@H]%15%12)[C@@]43C1)[C@@H]%17[C@@H]2%20 169346516 SWOPXYYGQCBEHG-FAZOFEITSA-N 870.970 13.462 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 195478577 OJIUQUHZHQMTDD-HPWVJBTOSA-N 562.025 5.720 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586909997 MVUPXSFUWJATSH-XZRQTMPZSA-N 636.789 6.267 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1 586948751 MIEQRORMONHIMB-UHFFFAOYSA-N 526.880 5.799 5 1 KKBF C[C@@H](Sc1ncccn1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586960476 CHGRRBALKOITKO-CYBMUJFWSA-N 510.531 5.488 5 1 KKBF Brc1ccccc1CC(Cc1ccccc1Br)c1nc2c3cccnc3c3ncccc3c2[nH]1 586976800 QAFLMPMQCVNCPG-UHFFFAOYSA-N 572.304 7.753 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccc(-c4ccc(Br)cc4)o3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586998687 NHJNBYHPBXSKLW-WQLSENKSSA-N 619.427 8.038 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(S(=O)(=O)Nc5ccccc5Cl)ccc4[nH]3)cc2)nc1C(F)(F)F 587118459 MXYVIIGTZQAEFE-UHFFFAOYSA-N 576.944 5.856 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587347168 OKCCWPNEWYHYPL-WMLROBIXSA-N 820.918 10.037 5 1 KKBF COC(=O)[C@@H](c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587363533 SUAUKCCOJOBVSQ-NEKDWFFYSA-N 556.571 5.991 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])nn3Cc3ccccc3)c(=O)c3ccccc23)c(O)c1 587663815 SCJPLVTUDLYLDP-UHFFFAOYSA-N 594.672 6.017 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587680050 NRRGAPDENAWRBI-QKFKETGDSA-N 550.222 6.116 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587754648 ZQXNTKNENWAXPC-JBEBIEQOSA-N 533.398 5.103 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587869069 ABZHBNORJJVBMM-UHFFFAOYSA-N 553.906 5.324 5 1 KKBF CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 653739291 USMQQKYKZBUFCS-FQBGPNSXSA-N 687.926 6.986 5 1 KKBF Cc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1OCC(=O)NC(C)(C)C 963213817 HNHNLDOZXFYPEE-BZKUTMRRSA-N 738.750 6.469 5 1 KKBF Cc1ccncc1[C@@]1(c2ccccc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213857 IDPYDFIPYYIUNA-WOGQQFDQSA-N 751.546 7.227 5 1 KKBF CCCCCn1cc([C@]2(Cc3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963225379 AGCKXFHENGFJCZ-GFAMCXLVSA-N 815.279 9.754 5 1 KKBF CCOC(=O)C[C@@]1(c2cccnc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227548 QDSLCHWUTIKIGY-NDOVKIIASA-N 668.615 5.061 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(F)c(O)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227629 QKWZUYMZUPTXIP-RPLLCQBOSA-N 633.516 5.542 5 1 KKBF Cc1cccc2c1[C@@H](c1c(Sc3ccc(Br)cc3)n(C)c3ccc([N+](=O)[O-])cc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862526 BBUZSPVZWAIYNR-MNNSJKJDSA-N 666.594 8.035 5 1 KKBF COc1ccc2c(c[n+]3c4c2cc(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c5c(cc(c24)CC3)OCO5)c1OC 1857537689 JGUJIBCYVYIXNN-UHFFFAOYSA-N 586.508 7.364 5 1 KKBF COc1ccc(-c2c3ccc(OC)cc3c3c4c(ccc(-c5ccc(O)cc5)c24)C(=O)O[C@H]3c2ccc(O)cc2)cc1 1857598926 KRWCSZOZLFKQCR-DHUJRADRSA-N 554.598 8.015 5 1 KKBF O=C(NC1CCCCC1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857656892 ZSSIXTOXCOIKPI-HHHXNRCGSA-N 515.635 6.428 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356395445 RDUYXVUZPBWYNT-FFJZNDCHSA-N 939.416 14.899 5 1 KKBF CC[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 45484047 ZTXGBIXSMSZDOC-UHFFFAOYSA-O 516.533 7.317 5 1 KKBF in-vitro Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C1(c2c(C)[nH]c3ccc([N+](=O)[O-])cc23)C(=O)Nc2ccc(Cl)cc21 84602636 WHZINFSZFRIHLB-UHFFFAOYSA-N 515.913 6.022 5 1 KKBF CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 103169282 LWROWIYVIJYLTF-CRYHJCRISA-N 518.547 5.385 5 1 KKBF CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccc([N+](=O)[O-])o3)C(C)(C)O[C@H]2CC[C@@]1(C)O 103268123 BJMALMWTAQGCBC-RIKCHLFZSA-N 615.808 7.388 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@]1(C)C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 112986564 QHUMOJKEVAPSCY-KMMFBZCUSA-N 598.912 10.005 5 1 KKBF CN1C(C)(C)CC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1(C)C 165299563 AXKVBATZWNGBIV-UHFFFAOYSA-N 918.001 10.662 5 1 KKBF C[C@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C/C\C=5)C7)[C@H]%10[C@H]4[C@@]31C[N+](C)(C)C[C@@]%12%151 169347352 GKXOHNJWRRFFIC-KCZKPWBESA-N 857.028 11.788 5 1 KKBF COc1cc2c(c3oc4cccc(F)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195434590 PHEHSSTXFCPUMR-QYKFXKNISA-N 720.743 6.005 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6ccc(OC)nc6cc5c4n3)cc12 220480791 YRKVEEDRJJGTAQ-UHFFFAOYSA-N 623.666 6.019 5 1 KKBF O=c1c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110723 IUWOBNJFGCTGJC-UHFFFAOYSA-N 539.439 6.574 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccnc4[nH]3)c-2cc1F 587172661 JLEZSBOZGGCRMM-UHFFFAOYSA-N 681.703 7.391 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587216911 QKFAYTYPOXATCN-INIZCTEOSA-N 533.379 5.323 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cc(CO)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587491855 WJUCHGCMAVBIFC-RWYGWLOXSA-N 696.664 6.756 5 1 KKBF O=C1C[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)Oc2c1ccc1c2CCCC1 587532510 NSJKKRZQJMUPDP-GDLZYMKVSA-N 509.587 6.324 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3C(F)(F)F)c(C)c2c1 587619221 CJXWAQOSZHSGFC-UHFFFAOYSA-N 505.474 5.880 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587718215 YWCCZTJVSLXANY-IPQOISQHSA-N 525.296 6.931 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587749783 FVPNXKHQVXAYOB-JBEBIEQOSA-N 533.398 5.103 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C\C(=O)O)O2)O[C@H]1/C=C/C(C)=C\C(=O)O 587943442 BOBVOPNRICUJQY-NMVZRIECSA-N 873.810 9.417 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(-c3ccccc3)n1)N(C)[C@@H](C)C2 962635630 MBCMFQUVXIYYSX-FYSMJZIKSA-N 517.611 5.514 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1cc(OC)c(OC)cc1[N+](=O)[O-] 962983774 DRDHHLITWVYISW-GDLZYMKVSA-N 569.010 5.204 5 1 KKBF CN(C)c1ccc([N+](=O)[O-])cc1[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963085920 IBRGYDVOLSLUBG-PXLJZGITSA-N 583.688 7.054 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O 963147865 OUPOTEXDCUYRTF-JQQWGIHJSA-N 607.641 5.105 5 1 KKBF CN1CCN(Cc2cccc([C@]3(c4ccc(F)c(F)c4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)CC1 963241490 UMGZQDGJZSMLDX-VCRWUWJOSA-N 805.791 6.787 5 1 KKBF COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@@]21[N+](=O)[O-] 1772580509 MNPXVHTXEVHQLQ-IYCGSLBKSA-N 685.527 6.095 5 1 KKBF CC(C)OP(=O)(OC(C)C)[C@H](NCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857586766 DUFVXKBMNJXJPL-PMERELPUSA-O 561.768 7.895 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@H](O)[C@@](C)(O)CCC=C(C)C 2356322606 SAQBOLDBFLXXPW-ZAQUEYBZSA-N 572.918 11.328 5 1 KKBF COC(C)(C)[C@@H]1CC[C@](C)(O)[C@@H]1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C 2356741800 RRKGUCMFKYLBQP-AEMSLZTFSA-N 584.929 11.448 5 1 KKBF CC(C)=CC[C@H](O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356746783 QWLUKDXGNYMCNT-KDXMTYKHSA-N 552.887 11.743 5 1 KKBF COCCC[C@H](C[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@H]21)c1ccc2cc3ccccc3cc2c1 2356831075 JLYMHWVYAPDSHN-LXRJJPONSA-N 762.132 9.981 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208589 FTFAROVABCLMOI-VWNXMTODSA-N 562.793 5.734 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208753 XGZSHEWAETVFDP-GGAORHGYSA-N 563.872 5.284 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cccc(F)c3nc12)CCCNC(=O)c1cccc2cc3cccc(F)c3nc12 26467313 FVEHXLZVGOLWEI-UHFFFAOYSA-N 591.662 6.239 5 1 KKBF CCN(CC)C[C@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529450 TVNPJKSUPYBRDK-JADSYQMUSA-N 519.685 7.263 5 1 KKBF CCC1=C(CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(=O)C5(CC)CC)c(CC)c4CC)[C@@]1(CC)C3=CCC(C(=O)OC)=C1C(=O)OC 49799753 OTTYBAWJNAZBNI-HUESYALOSA-N 690.885 8.611 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC[C@H]4CCCO4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163618 YZYTZMYZKOEPGU-LJQANCHMSA-N 519.583 5.450 5 1 KKBF Cc1cc(S[C@@H](Cc2ccc([N+](=O)[O-])cc2)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 84709997 XBOIHFYIDHKKAV-DEOSSOPVSA-N 588.629 7.893 5 1 KKBF Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)oc5c4ccc4ccccc45)s3)nc2n1 96910553 VKFYYCQJINFZEL-UHFFFAOYSA-N 518.649 5.437 5 1 KKBF CCOc1ccc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191036 OYJVWQQFUHRATJ-UHFFFAOYSA-N 592.508 8.202 5 1 KKBF COc1ccc2cc3cccc(O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5CC[C@@]6(C)C(=CCC7=C6CC[C@]6(C)[C@@H]([C@H](C)CCC[C@@H](C)C(=O)O)CC[C@@]76C)C5(C)C)[C@H](O)[C@H]4O)c3cc2c1OC 255213568 GREYSGACWOEHJO-ADDTWQTKSA-N 855.122 9.778 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@H](O)C1 255273600 VQRDXSHBTRAWGW-RLXYHUIHSA-N 610.923 10.315 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 257468819 KWOZSBGNAHVCKG-TUSFKSGOSA-N 889.235 13.481 5 1 KKBF in-vitro C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C/C=5)C7)[C@@H]%10[C@@H]4[C@]31C[N+](C)(C)C[C@]%12%151 299819549 GKXOHNJWRRFFIC-FLGVDACVSA-N 857.028 11.788 5 1 KKBF O=C1C[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2c1ccc1c2CCCC1 587510247 AAPPJXMEIZXADY-XIFFEERXSA-N 564.642 5.160 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587752289 QOINGWWMIHEXIA-QTEAWJPNSA-N 606.496 5.100 5 1 KKBF COC(=O)c1cc(Br)cc2c1-c1ccc([N+](=O)[O-])cc1[C@]21N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188324 MEZSKSHGTCMBRH-KOSHJBKYSA-N 611.754 5.687 5 1 KKBF CC1(C)CC[C@@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963222628 LGJVEBBPCYKVFO-QXNWPYRLSA-N 587.585 5.874 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2ccc(Br)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227597 QHGIEIYNUZAICX-XPNCQOHCSA-N 782.575 8.247 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C 2356388352 BHONBYIDLOVJEW-SYRQOENSSA-N 705.124 13.427 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356477385 UWZLPMMHZRFPKY-GBNAODRDSA-N 600.884 8.478 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)CO 2356525706 YTGUIAOQSPZCKW-IXNRCNHTSA-N 596.805 5.476 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4046402 CHUQLXVHVDRSMV-ZCYQVOJMSA-N 561.853 6.072 5 1 KKBF C[C@H]1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC[C@@H]4C)cc3nc2c1 26501415 AFTOIBDEHJTNKF-GOTSBHOMSA-N 515.702 5.794 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN2CCN(CCCOC(=O)c3c4ccccc4cc4ccccc34)CC2)cc(OC)c1OC 28637377 CPMOVGABMAZLFO-CCEZHUSRSA-N 626.750 5.830 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398405 ISOYPQOHWTTZMQ-DQEYMECFSA-N 550.681 7.225 5 1 KKBF Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1 49762121 DWBNFDNXNTWLMZ-UHFFFAOYSA-N 606.705 7.612 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 70454672 UHNJSPPHBVEANW-QBIGCNGASA-N 624.734 6.872 5 1 KKBF biogenic,in-vitro Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2[C@H](C(N)=O)c2ccccc2)c2ccccc12 102978027 FBJNMZKOMXNOGE-MBEDZMRZSA-N 620.503 6.137 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(N2CCOCC2)c1 165282068 GGIDFUXMKAQKMO-UHFFFAOYSA-N 881.452 7.824 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 211259761 NNIQHJGGBLORQZ-APGVRMINSA-N 862.583 7.321 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)O[C@@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238748613 PRSMWAPSLFFMSR-QSJQIKSUSA-N 666.731 6.077 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 255211684 GBFUJSDSAPGLBF-VSLLMMCSSA-N 600.884 8.467 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057367 PCJWMQORXSWFHC-DQEYMECFSA-N 521.404 7.050 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3c(F)c(F)c(F)c(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587133715 AJZQBOOJJHTKCM-AATRIKPKSA-N 564.422 6.711 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O 587256539 IDBODUXMDRDXAG-QATYDLGHSA-N 901.846 5.908 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(OS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c(OC)c1)CC2=O 587489217 BJAYRKUNWHJNEG-QHCPKHFHSA-N 527.551 5.044 5 1 KKBF CCOC(=O)CCc1c(-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621257 RGJRYTNDFNBZHL-UHFFFAOYSA-N 541.557 5.187 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)cc3)c(=O)c3ccccc23)c(O)c1 587663800 RLVQIRNKKAEMPK-UHFFFAOYSA-N 620.706 7.351 5 1 KKBF COC(=O)Cc1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587783463 RXNHWJUVIHPROD-UHFFFAOYSA-N 520.497 5.227 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3c1ccc1[nH]c(-c4ccc([N+](=O)[O-])cc4)nc31)N(C)[C@H](C)C2 962630957 IVAZQZMWCXNTGV-PIJWYQRNSA-N 560.610 5.868 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)ccc2c1oc(=O)c1ccccc12 963181303 MTVLTJPDCNBUMP-ZFTSFZLTSA-N 545.941 6.208 5 1 KKBF COc1ccc([C@]2(c3ccccc3C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1F 963220687 IKNVDKLYAFSBSZ-XSEQESSCSA-N 749.660 6.607 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C 2356397797 INIJNFJUNNZCLM-XVJJMUCASA-N 713.012 8.730 5 1 KKBF Cc1cc(NCCCNCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1 1562689 SBIGRZRCOKCCJL-UHFFFAOYSA-N 503.563 5.110 5 1 KKBF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1622691 JTHMNHQWYMUBOV-JHIPEVQNSA-N 570.598 6.793 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4077922 FXAZEFRFLRWTHF-VWNXMTODSA-N 562.793 5.734 5 1 KKBF O=C(O)c1ccc(CNc2ccc([N+](=O)[O-])c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1 13589482 QBOMPWCTCKLFIO-UHFFFAOYSA-N 500.477 5.251 5 1 KKBF O=[N+]([O-])c1cc2c(OCC[C@@H]3CCCCN3)c(-c3cccc(Br)c3)c(O)nc2cc1Cl 29415987 UGPJZBWGCKHFDJ-HNNXBMFYSA-N 506.784 5.843 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1cccc([N+](=O)[O-])c1 42989045 AWMPVMBRBJNFBG-MUUNZHRXSA-N 566.577 6.770 5 1 KKBF CCC[N+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N+]6(CCC)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 49683071 RZXCKNVSSZPLGB-VHPPAWSRSA-N 670.942 6.116 5 1 KKBF COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(N)(=O)=O)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 73310550 FGHXYBDKNGHQRJ-MUUNZHRXSA-N 533.606 5.149 5 1 KKBF COCCCNc1ncc(-c2ncc(-c3cc(OC)ccc3OC)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174145 QATHVAPEBQAIJU-UHFFFAOYSA-N 507.572 5.308 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558522 ORELBRKCYWQHTL-JEHIXBSSSA-O 811.159 12.688 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 85563621 MUTRKCAKGMDTAE-UQWSIBTKSA-O 829.133 12.349 5 1 KKBF endogenous,in-man COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)[C@H]1[C@H](c2c4c5c(cc6c(c5c5ccccc25)OCO6)CCN41)N3C 85773202 MEVPVZCCMPLQMI-GIWKVKTRSA-N 612.682 7.671 5 1 KKBF O=[N+]([O-])c1ccc(CSc2nc(SCc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c3ccccc3n2)cc1 95602120 PBJQQKZQPFEFDQ-UHFFFAOYSA-N 563.668 6.970 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 95613320 NREREUAMJGGNIM-GBXIGLKOSA-N 802.878 8.907 5 1 KKBF O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 103172754 MZMVGRLEVUJXOU-GBIJUZDQSA-N 542.016 6.875 5 1 KKBF O=C(O)CCC(=O)O[C@@H]1CC[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@@]53C1 195253791 CEOMXEPULQWMQZ-CJXIXTMJSA-N 894.856 16.317 5 1 KKBF COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1 253636147 UWFUZSFPBYAFQY-BKXOGEPDSA-N 933.536 7.824 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCC[N@@+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 299806111 JJSKTTNIOYMAJG-ZYBYUHNCSA-N 763.165 9.105 5 1 KKBF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)/C=C/c1c2ccccc2c(Br)c2ccccc12 299856668 DCXWCZSBPRCVCN-IUNTWFMOSA-N 563.620 9.294 5 1 KKBF O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc([N+](=O)[O-])cc2)nc(Cc2ccc(F)cc2)n1 473117173 XVJIHJLUSGGIAV-UHFFFAOYSA-N 503.489 6.708 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 586972706 KPQBFHRVDOGAIW-UHFFFAOYSA-N 517.032 6.340 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587179723 ILNLJCLAKPCWLF-HHHXNRCGSA-N 772.337 7.208 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cncc([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200770 NVHSBVNKMGCWFG-IBGZPJMESA-N 519.561 6.378 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)CC1 587578736 XJJCSOORLWUDGC-QCDSWUKFSA-N 561.591 5.235 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747826 QHYMNWFKZHIQFR-SGANQWHYSA-N 513.407 7.210 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587750616 JCWNYFMEBLWUFW-ZJWNCGCPSA-N 511.347 5.803 5 1 KKBF CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1-c1ccccc1 587943341 WZOAGAVEVRZUIP-UHFFFAOYSA-N 602.254 7.869 5 1 KKBF CCc1ccc([C@]2(c3cn(CCCCCF)c4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12 963230970 JLQPAZNLOYALHN-MQYYMTMWSA-N 862.911 10.571 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC=CC1(C)C 2356462118 HBHHQQIZEXNSHZ-PQQNNWGCSA-N 550.871 11.209 5 1 KKBF CC(C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C 2356520917 DCNLLBVWQNTIMR-LQFQNGICSA-N 572.918 10.995 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cc(N)cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O 28820413 ZIUDMKTYCFXBJP-UHFFFAOYSA-N 641.857 5.444 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccccc1Cl 42988986 XXEUJQJRPLAWKN-NDEPHWFRSA-N 556.025 7.515 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccccc1 42989863 CVXAMNNDULTIHT-MUUNZHRXSA-N 521.580 6.862 5 1 KKBF CN(CCCOc1ccc2c(=O)c3cccnc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1 84758869 ZFRILRHOSKWEAM-UHFFFAOYSA-N 616.759 5.613 5 1 KKBF COc1cc2c(c3oc4ccc(Br)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 95549493 DMUQKSJFJCWSDW-RIMNBUPESA-N 781.649 6.628 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c(=O)c3c2)[nH]1)C(C)C 95627827 BHVFVGIHZRRJKE-VOIOCNMVSA-N 822.920 5.585 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)C1 105163353 JXAKPCIRWVPQKJ-QZLCEQSOSA-N 505.663 6.185 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 105177034 KBWPAOBRVNLBRH-UBZHHNTMSA-N 513.642 6.197 5 1 KKBF NC(=O)[C@@H]1CCCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1 105198541 VMRUHOVJDNMMCL-MRXNPFEDSA-N 555.447 5.851 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 169723597 GYUBEFGJQWGNQY-YTMVLYRLSA-N 526.589 5.982 5 1 KKBF CC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/CCCCC[C@H]1O[C@]2(CCCCCCCCCCCCCCOC[C@H](CO)NS(=O)(=O)O)CC[C@@H](OC(C)=O)[C@H]1O2 207153483 RFBNUEFQDGEDJB-LOPHXNSNSA-O 960.151 5.855 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253638243 OAFBIZYJUXENKR-USCOEVKYSA-N 821.109 8.680 5 1 KKBF C[N@@+]12CCc3ccccc3[C@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261147795 OFVCLEVYGVDROK-VNUIWLLVSA-N 572.793 6.831 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](CC=C(C)C)C(C)(C)O 263614128 ACEDTINZRFJARY-FFMHUYTASA-N 621.006 13.491 5 1 KKBF in-vitro Clc1cc(NCCCN2CCCCC2)c2cc3c(nc2c1)c1cc(Cl)ccc1n3CCN1CCCC1 299861517 IIKJTBZXYVEEJJ-UHFFFAOYSA-N 524.540 7.033 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5[nH]c(cc1n2)c(C)c5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccncc1 299866846 POAMHVJMVWNWAS-AYOKHDMSSA-N 715.851 8.180 5 1 KKBF CCC1=C(C)C2=CC3=NC(=C(C)C3=C/C=C3/C=Cc4ccccc4N3C)C=C3NC(=C4C(=O)N(OC)C(=O)C5=C(C)C(=CC1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C 377841310 KYZFJDYMNYRNJC-LUYQXNSSSA-N 748.884 7.299 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)cc(C)c2[nH]1 586949147 RKUGIYYYMRGRLF-UHFFFAOYSA-N 501.362 5.318 5 1 KKBF CCCC[C@@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199454 HXYLVNRYHRMMMM-DEOSSOPVSA-N 529.553 6.492 5 1 KKBF Cc1cc2[nH]c(Cc3ccc(NC(=O)OCC4c5ccccc5-c5ccccc54)cc3)nc2cc1[N+](=O)[O-] 587243805 ILTGXZOQPZOKHZ-UHFFFAOYSA-N 504.546 6.731 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748435 UREIRRPQRQIJSJ-QMTYFTJSSA-N 554.416 6.148 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)c1cc(OCCCN)ccc1-4 962643246 PWDMVQSZSTZMNZ-JYHRMSDVSA-N 754.887 7.579 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962664572 JYQMBLBETCDVEG-ZIIROOFJSA-N 553.615 5.232 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)N[C@H](C(=O)O)Cc2cc(F)ccc21)[C@@H](CCC(=O)OC)[C@@H]3C 962901604 JVTCUPWJRLIJGD-KQLKIDLLSA-N 713.854 7.986 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC)[C@@H](CCC(=O)OC)[C@@H]3C 962991044 SLDGFJJFOPEWDA-FMUXXSBKSA-N 892.497 10.576 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963150361 VLEBMZFKWUPNGM-PMERELPUSA-N 608.478 6.868 5 1 KKBF O=C(O)c1c2c(n3ccccc13)C(=O)c1ccccc1[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217208 PGFGLXKENPFENJ-VRNKUMEGSA-N 766.675 6.256 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2nc3cc(Br)ccc3s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240566 QSRBWDDOIANEIZ-CUBQBAPOSA-N 717.510 6.931 5 1 KKBF CCOc1ccc([C@@]2(c3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242335 YEUUOLGEDVBZKM-XPNCQOHCSA-N 736.133 7.813 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl 963862939 KRUNURQWYUOTLN-KPURRNSFSA-N 537.012 6.485 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153560 BHZXNQVYRANRFM-FQICASNESA-N 537.544 5.119 5 1 KKBF O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1 26575590 GGABOCICEXDWLA-IHIHPJAWSA-N 657.727 5.629 5 1 KKBF COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)CC[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1 58590642 OSSOENIZKROSEF-BXMREXCWSA-N 571.670 7.149 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85556855 FLXFESILEUFIBE-SHAXIEEXSA-O 729.013 10.572 5 1 KKBF endogenous,in-man CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2cccc(Cl)c2)N1 102254573 OMISNKSCFWJCJB-HSZRJFAPSA-N 537.985 6.003 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])c(OC)c1 103286204 JZZFZRDYRSUWCU-UMSFTDKQSA-N 638.765 5.600 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 105163271 JZUIFVQHTUFPTO-YNGFEMSNSA-N 529.641 5.516 5 1 KKBF COc1cc(CCNc2ncc(-c3ncc(-c4cc(OC)ccc4OC)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc(OC)c1 105191009 PZERVFAVOBZULR-UHFFFAOYSA-N 599.669 6.531 5 1 KKBF CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 169718313 MZVWEZUMTIMUQK-ATVXPTPASA-N 868.985 6.266 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299818491 YVXFWAJRXNVOFW-JESTYWRSSA-O 786.899 5.577 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 586971982 CQBGCMLPYNYXRO-UHFFFAOYSA-N 572.735 5.928 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037073 DJRFWOXKBBBUJC-UHFFFAOYSA-N 627.651 7.719 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cccc([N+](=O)[O-])c4C)[nH]c3cc21 587260842 IMAWFSZSMDFUNU-UHFFFAOYSA-N 591.532 5.865 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C[C@H]3C(=O)N(c4ccc(F)cc4)[C@@H]3c3ccc(OCc4ccccc4)cc3)c2c1 587620464 CHXHTIZEXGGAJX-GJSZZFLHSA-N 800.840 9.357 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc2c1oc(=O)c1ccccc12 587836805 BUQBSXDQAGIQAE-DJMFZYRRSA-N 510.403 6.373 5 1 KKBF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)N1 962693778 AYLPEZVVMDOERF-ZCYQVOJMSA-N 502.464 5.618 5 1 KKBF Cc1c(OC[C@]2(C)c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12 963060203 DCHMQJANBGOHTF-PDTNBVABSA-N 612.679 6.028 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)c([N+](=O)[O-])c1 963417175 QMCOTCQTIQWENT-FREGXXQWSA-N 591.576 5.896 5 1 KKBF O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772615063 SNSDYKQFGBFTKR-CXUHLZMHSA-N 670.691 6.588 5 1 KKBF CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O 29309673 XIKCRRWSJXYZMA-DBGXEVAWSA-N 643.831 6.942 5 1 KKBF Cc1cccc([N+]2(c3ccccc3)CCN(C[C@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 73163995 JGDQGKGOHPEIQH-YTTGMZPUSA-N 553.698 6.344 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CC[N+]4(C)[O-])ccc3OC)cc1)N(C)CC2 85935236 DXXYTRVGRHKWQU-HTSRCNBVSA-N 654.804 7.078 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(S(C)(=O)=O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165239558 XUXPJQCSSNKAJT-UHFFFAOYSA-N 948.540 8.401 5 1 KKBF CCOC(=O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O 169307953 LNPKNQJBHUYXLN-UHFFFAOYSA-N 539.460 6.296 5 1 KKBF COCCOCCOC[C@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%11c%12c9c9c%14c%15c(c9%21)c9c%17c%18c%19c9%20)[C@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169351733 PPWDJZIJJBUFKQ-SUVFHIJRSA-N 930.998 14.445 5 1 KKBF CC1(C)C[C@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3c(O)c4cc(NC(=O)CCN5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)ccc4c(O)c3c2)C1 169716213 ZEYPOAASVLSKLL-CRXAJCSISA-N 654.896 7.863 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587200716 PBAREUBNUSKAPK-NDEPHWFRSA-N 634.133 7.742 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(C)c5c6c(C)cc(O)c7c(=O)c8c(O)cc(O)c9c%10c(O)cc(O)c1c%10c(c45)c(c76)c89)[C@@H](C2)C3=O 587448249 BNOQHTWEHJAAIC-FGZLTWHZSA-N 664.622 6.705 5 1 KKBF Nc1c([C@]2(c3ccc(Br)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)oc2cc([N+](=O)[O-])ccc12 587502376 KTWSSIYCVOAZPI-HHHXNRCGSA-N 533.378 6.474 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc(C)cc2)c(Br)c1 587615957 AJOXXAYOKQFHGI-UHFFFAOYSA-N 622.497 7.299 5 1 KKBF O=C1c2ccccc2C(=O)N1c1c(-c2ccccc2[N+](=O)[O-])[nH]c2c1c(Br)cc1n[nH]cc12 587623573 WPTZEMCSFFWHKT-UHFFFAOYSA-N 502.284 5.183 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(C)cc3C)c(=O)c3ccccc23)cc1OCC 587669753 OFFJPEPLKYPJRZ-UHFFFAOYSA-N 614.680 6.176 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 587687645 ZMCQTFCSWGBINI-POLOHXRISA-N 682.802 6.370 5 1 KKBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587787083 ZEIDGHYYACVOJH-UHFFFAOYSA-N 544.314 5.208 5 1 KKBF CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1-c1cccc(Br)c1[N+](=O)[O-] 587937257 OPKWQUBGJDZFKP-UHFFFAOYSA-N 598.472 8.997 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 962982575 BFJMVQNJSUQTIG-UUWRZZSWSA-N 628.081 6.196 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C(F)F)([C@H]2CCCCC2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224759 MTVHXCIABNDCFH-NOWWKEDKSA-N 651.575 5.689 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)C=C[C@@H]2[C@]34O)[C@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@H]1O 2356355669 VEZYYKFJWUTUML-UVMJBMMMSA-N 845.002 5.615 5 1 KKBF COc1c(O)c(CC=C(C)C)c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)CCC=C(C)C 2356376591 VIOXRSZWTBNATA-UHFFFAOYSA-N 546.704 8.324 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356491501 KIFXLIDQNLMTHV-QPPIDDCLSA-N 584.885 9.684 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2482725 ZFFKJVBNPKZQOQ-UHFFFAOYSA-N 545.401 5.613 5 1 KKBF COc1ccc2c(c1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1[C@@H]2c1ccccc1Cl 3940272 SDGYOHOQXZBJEH-MHZLTWQESA-N 519.384 7.251 5 1 KKBF CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1 26292930 GHEYFRDFRMWXEI-FWAKGGEUSA-N 698.603 5.177 5 1 KKBF CC[C@H](CO)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27639344 LOFIVSICKDEZAK-IRTIJUCQSA-N 503.433 6.852 5 1 KKBF C[N+](C)(CCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccco1 59719800 ZJFGWJJYBXVWOW-UHFFFAOYSA-N 525.099 6.393 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562977 SFSBFLYKKKQXNO-LLQBBXEXSA-O 885.241 13.909 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 85727067 OFNSUWBAQRCHAV-YXGPDZCRSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 95560958 ZBPAKQKKCNWMKO-REMSNAQLSA-N 538.817 6.052 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1Cl 103200984 OWFZOCMMKSBKNZ-QFIPXVFZSA-N 528.034 5.554 5 1 KKBF Cc1oc(-c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 105191288 WNZIABNTGWRASG-UHFFFAOYSA-N 531.494 7.313 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4C[C@H](C)C[C@@H](C)C4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198603 SMQJBJAABNMZEL-QZTJIDSGSA-N 531.638 6.342 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCCn3ccnc3)c2cc1OC 163920949 BSJRPFMFLBRSGV-UHFFFAOYSA-N 684.842 6.501 5 1 KKBF C[C@H]1C=C[C@H](COC(=O)CCC(=O)O)[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@]513 169363992 GEUSMIQOELNUTK-BPARAISXSA-N 920.894 16.586 5 1 KKBF COc1c(C[C@@H](C)OC(=O)c2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccc(O)cc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 238762537 MQFBHTBQDHLAQJ-WOJBJXKFSA-N 790.774 6.328 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]2[C@H](C)C=CCC2(C)C)C(C)(C)CCC1 255278431 WXIRNCUIDWIBDP-KZSHCLFFSA-N 536.888 12.318 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 257461777 KCYOZNARADAZIZ-ZMHLPBHLSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C 299843956 NZCRJKRKKOLAOJ-OAHOLEANSA-N 785.891 6.158 5 1 KKBF Cc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587172714 LJEJXMALUPPNRP-UHFFFAOYSA-N 773.638 9.067 5 1 KKBF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(S(=O)(=O)N5CCCCC5)cc4[N+](=O)[O-])c(OC)c1)[C@@H](C2)C3=O 587447734 FAFVBCHILNQDGE-KCWXNJEJSA-N 580.615 5.068 5 1 KKBF CCCc1c(O)ccc2c1O[C@](c1ccc(Sc3ccccn3)c([N+](=O)[O-])c1)(c1ccccn1)CC2=O 587493134 QTSSIDBMPFXOTF-MUUNZHRXSA-N 513.575 6.103 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O 587576808 PTWWUUNOWLJDNZ-PDDLMNHVSA-N 527.529 5.509 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3Cl)c(CC(=O)O)c2c1 587617996 LDYFKIQJIJJHBY-UHFFFAOYSA-N 550.376 5.486 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c12 587781651 BLTAJDOUYKRQTC-UHFFFAOYSA-N 514.379 7.070 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587845127 MZJKFGRPLPAKCY-RKNYENMMSA-N 531.403 5.743 5 1 KKBF Cc1ccc(C)c(-c2n[nH]cc2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230761 HVRKSOPFULXLFW-NYDCQLBNSA-N 675.654 6.565 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21CCCC[C@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 963854365 PGGNLAHAEMWDPQ-LGRWACDXSA-N 545.614 6.063 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356706315 BOVRCQYBOHNUIF-XEZIGOATSA-N 600.884 8.655 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356706642 OSSWTAMSLURNPU-NBMHYIHFSA-N 715.028 9.565 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@@]46CCC[C@]7(C[C@H](O)[C@@H]4C[C@@H]5O)[C@@H]6C[C@H]4[C@H]5CN6C[C@H](C)CC[C@@H]6[C@](C)(O)[C@@H]5CC[C@H]47)cc3cc12 2356822111 FSKYKEMVVTVNDS-POKBMRQRSA-N 786.198 11.281 5 1 KKBF COCCC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]1CC[C@@H]2[C@H](CN5C[C@H](C)CC[C@@H]5[C@]2(C)O)[C@H]1C[C@@H]34)c1ccc2cc3ccccc3cc2c1 2356865478 WLGXJOKEYJPVBU-ALEDQBAWSA-N 788.170 10.516 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771492 GPJWSYYOUWFOLN-BDYUSTAISA-N 553.999 5.115 5 1 KKBF CC(C)(CN1C(=O)c2cccc3ccc([N+](=O)[O-])c(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O 28820423 BXJZCBHNEJSEOJ-UHFFFAOYSA-N 671.839 5.770 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc(OC)c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3oc2c1OC 96932321 LKXYXTQBHJVVLX-UHFFFAOYSA-N 528.401 6.685 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105133548 FGZWQGHCSQRXKH-QFIPXVFZSA-N 619.122 5.847 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2-c2ncc(-c3ccccc3)s2)cc1 105198905 OFAUGPAMYVXEAP-UHFFFAOYSA-N 533.535 7.473 5 1 KKBF COc1ccc(CCNc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc3cc(OC)c(OC)cc23)cc1 163924215 UNCJMILJTQVGFV-UHFFFAOYSA-N 738.930 7.867 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 169636661 NTGKQTNJZISUML-SEELTXJXSA-N 673.126 15.482 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C\Cc1c(O)c2c(c3c(=O)c4c(O)cc(O)cc4oc13)C=CC(C)(C)O2 238772885 NRQUXOREHDELAQ-YHRCPZTASA-N 530.661 8.209 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1)C(C)C 586919483 FHIOEGOHOOIQBA-BSRDWPLSSA-N 681.771 7.589 5 1 KKBF O=C(Nc1ccccc1Cl)c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587060750 UBEUXSZVDGAGEJ-UHFFFAOYSA-N 525.904 5.751 5 1 KKBF O=C(O)c1cc2[nH]c(C(C[C@@H]3CCCN3)=C(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587088417 NEOLYVSRYQMPGJ-ZDUSSCGKSA-N 517.488 5.595 5 1 KKBF O=C(c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1)N1CCN(CCO)CC1 587173116 WEECGVJXEOQXTL-UHFFFAOYSA-N 836.900 6.746 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])c[nH]3)c(=O)c3ccccc23)c(O)c1 587663439 FHNWYINMRJGDIA-UHFFFAOYSA-N 503.559 5.101 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)cc3)c(=O)c3ccccc23)c(O)c1 587667645 OIAHUDLZWUNDNZ-UHFFFAOYSA-N 564.598 5.791 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587710774 DYHHGGOPELIQHQ-AMXDTQDGSA-N 541.364 7.290 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587750167 HBCPEJMPGLJSNO-MMSRCDPKSA-N 511.347 5.686 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)cc1 587867789 BDWMTESOYCWPLF-UHFFFAOYSA-N 512.444 5.457 5 1 KKBF Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962570306 LIBAKONIJMPMQU-VEEOACQBSA-N 574.593 6.129 5 1 KKBF CCCOc1cc([C@@H]2c3ccccc3CCN2C(=O)COc2cc(Cl)c(C=O)cc2OCC)cc([N+](=O)[O-])c1O 962983767 DRDFPVZUCXIDFW-MUUNZHRXSA-N 569.010 5.507 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233395 JSXSAZRXEOJFEF-VAASOWBASA-N 793.785 8.716 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233928 KYVUFITWKZKUNQ-XDFJSJKPSA-N 757.539 7.075 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cccc21 963240850 SJMJMSHNUSYHBF-CDZUIXILSA-N 722.707 6.856 5 1 KKBF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CCN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5c[nH]c6nccc-6c5)c4)CC3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 1857773030 NTJKWZNTNKLZKH-RXKULCBVSA-N 914.095 7.003 5 1 KKBF CC(C)=C[C@@H](O)CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356440513 FOKMRTGUQDOQKW-AMAPPZPBSA-N 568.886 10.714 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)[C@](C)(O)C1 2356706416 DYTLPXMYTFXUBJ-NEVUMWOQSA-N 668.959 9.845 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4154423 TYYDFXMZTXDKRI-BDYUSTAISA-N 538.000 5.496 5 1 KKBF O[C@@H](COc1ccc(C(c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCCC1 28529596 ZLFYLYMXBQDSTJ-LQFQNGICSA-N 658.883 7.624 5 1 KKBF CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccn3)c2)[C@H]1[N+](=O)[O-] 53188889 DWENWZDHCIOXEV-XTHXZNCLSA-N 523.637 5.733 5 1 KKBF O=C([C@H]1CCCCN1Cc1c2ccccc2cc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 84758616 KFCVHFVOZOAKEF-SSEXGKCCSA-N 508.622 5.605 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)C(CC)=C4C)c(CC)c3C 85909043 DZECBSNQVMCCMK-UHFFFAOYSA-N 566.702 7.511 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Cl)cc4)o3)C2)cc1OC 103167167 NBHIIUYZONDKLN-VWLOTQADSA-N 587.057 8.005 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1OC 103181130 RDVYYEKPPLLDAE-RUZDIDTESA-N 597.609 7.259 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105162776 MMHZPIRSSALBKE-UHFFFAOYSA-N 575.469 6.632 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 105176235 UQUZNMVTHDYOEG-LEWJYISDSA-N 547.656 5.399 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1)OCc1ccccc1 163552439 CNQJZWBXPQRKEM-WJOKGBTCSA-N 684.819 5.694 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4-c4ccn[nH]4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165264219 DTDOPDTZFYNOOE-UHFFFAOYSA-N 894.495 9.174 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587003697 SFTMGJJFCZOZCS-CLTKARDFSA-N 594.263 7.780 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587011405 RQQCUVBIZATGNQ-SEMSLUDCSA-N 715.156 7.475 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@@]23CC(=O)c2cc(C)cc(N)c2O3)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587396075 WPZSPLBNYNLESE-WKUCDDEASA-N 933.068 7.584 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3cccc(F)c3)c2c1 587620832 HHIDCNAUKQMEEY-UHFFFAOYSA-N 535.528 6.498 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587743234 ABXKXCHVGYROGN-SGANQWHYSA-N 515.379 6.016 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C 936069919 IGABZIVJSNQMPZ-MTILSAPESA-N 538.904 12.852 5 1 KKBF in-vitro COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](Cn2c3ccccc3c3nn4cnnc4nc32)(c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380383 KLLVQPSVVZCTRL-GVICWXJLSA-N 733.810 6.687 5 1 KKBF COc1ccc(-c2c3c4cc(OCCN(C)C)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857537594 GNXHKZFAVWTHGO-UHFFFAOYSA-N 627.694 5.328 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccccc3F)c2c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c1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529190 XDOIMIZZQWWCOC-GUZYMRFCSA-N 519.685 7.311 5 1 KKBF O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3CCCCC3)cc2)cc1 36351394 BCBSZTWGAUGXNY-UHFFFAOYSA-N 544.608 6.086 5 1 KKBF [O-][N+]12CCCC/C=C\CC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4C=CCCCC[N+]4([O-])[C@@H]31)C2 49757302 WICBUBMWBCQGEG-STEGJFCMSA-N 580.773 6.881 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148665 YAHMXHCRFSJXLS-ROUUACIJSA-N 503.559 5.043 5 1 KKBF CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)CO1 165335417 ROVWPXOHAHCMJT-UHFFFAOYSA-N 972.993 9.124 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627242 VHBKBRKCCYKILY-AMVHKHGKSA-O 741.024 10.738 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 253639061 VTTZSIFCKKPQTK-CRKOEVGVSA-N 725.116 8.715 5 1 KKBF COc1cc(C[C@H]2c3cc4c(cc3CC[N@@+]2(C)CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N@+]2(C)CCc3cc5c(cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)OCO5)OCO4)cc(OC)c1OC 253674161 FYYXBQQQWPIISS-UCHFZNEWSA-N 975.529 7.458 5 1 KKBF CC(=O)c1ccc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cc1 586879722 JAIMSNOSPGSXJB-UHFFFAOYSA-N 566.569 7.382 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587074416 XEOOMECOKZHLFF-LJAQVGFWSA-N 514.029 6.782 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1[N+](=O)[O-] 587333129 HREIIRVHIMKEGC-OFSOJUDTSA-N 543.503 5.942 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)CC(=O)c2cc(C)cc(N)c2O1 587391742 YCZKRJCZPULCGD-LJAQVGFWSA-N 500.551 6.492 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933205 YDFZMLWRHJTSBW-RRMBCQPFSA-O 883.225 13.685 5 1 KKBF endogenous,in-man Cc1ccc(CC[C@@]2(c3ccccc3Cl)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1C 963026141 RUBOICSUQMCONM-YFXFWNCGSA-N 612.173 7.981 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(F)c1 963059215 BRKATBHCDOPGPC-SECNDIFOSA-N 619.646 6.055 5 1 KKBF C[C@]1(c2cccc(OC(=O)c3ccccc3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227682 QSJNKLRMWQSLLV-GSSDHLSPSA-N 715.671 6.952 5 1 KKBF CCc1ccc([C@]2(C[C@H](C)CC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227709 DPIHPWPABXTPCY-NAZYZBIMSA-N 709.708 6.776 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)C[C@H]2CO)=C(c2ccc(Cl)cc2)C1 1772581552 OFVVXLFAMCRSRZ-RWYGWLOXSA-N 966.602 8.843 5 1 KKBF COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(OC(F)(F)F)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC 1857537796 QULAVVOSUVGCEM-UHFFFAOYSA-N 534.510 6.225 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCCC)[C@@H]3C 1857580786 OOEGCKZXCINQHW-CVDCTZTESA-N 580.729 8.318 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O 2356509044 ZYYNEJWFGGVJQZ-DBZUIDJJSA-N 893.168 6.525 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)N1 26476627 FEPQKGWVWLLPTQ-MGBGTMOVSA-N 636.705 6.879 5 1 KKBF O=C(O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1CNc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1 27862635 KXKIQPLIGRBCQM-UHFFFAOYSA-N 660.571 8.062 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCCC2)c(C(=O)c2ccccc2)c1 28638156 KULXKAWVOWZIDC-JIHMKJMMSA-N 654.723 7.903 5 1 KKBF O=c1c2c(-c3ccc(Cl)cc3)c3c(nc2nc2sc4nc5ccccc5nc4n12)/C(=C\c1ccc(Cl)cc1)CCC3 49802601 GNSJAVGWLMKAIC-MNDPQUGUSA-N 592.511 8.251 5 1 KKBF CCC[C@@](C)(c1ccc(OC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 72180058 AIGNPFSJUNPNBC-YTTGMZPUSA-N 583.597 7.368 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 82136180 NUMXCFSRRGUKBW-UHFFFAOYSA-N 505.619 5.469 5 1 KKBF CC/C(C)=C/CCc1c2c(c(O)c3c(=O)c4cc(O)c(CCC=C(C)C)c(O)c4oc13)C=CC(C)(C)O2 95485969 SJYULZZFRCORPR-WOJGMQOQSA-N 504.623 7.435 5 1 KKBF biogenic,in-vitro Cc1onc(C(=O)N2CCN([C@H](c3ccc(Cl)cc3)c3ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cc3)CC2)c1[N+](=O)[O-] 95872936 MHSLDSGUBGTTSH-SSEXGKCCSA-N 688.178 5.029 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(CC)Cc3cccc(C)c3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163799 XREAFWLVVWEUQK-UHFFFAOYSA-N 569.662 6.084 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105175854 MIGKNCHHBWKVIH-JZSYQYRNSA-N 529.641 5.516 5 1 KKBF C[C@@H]1CCCC[C@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105197982 YZCDLGUZUBKPDI-IVZQSRNASA-N 540.476 8.140 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2F)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(F)c6cc5c4n3)cc12 220466493 XPFHHSMJRMSIIQ-UHFFFAOYSA-N 628.632 6.894 5 1 KKBF C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@@]36[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N6c1ccccc14)[C@@]12CC[N@@+]3([O-])CCC[C@@]4(CC[C@@]51[C@H]4C)[C@@H]23 255259837 PSDHEEDYXNTNPY-XLJVIYDCSA-N 630.833 5.356 5 1 KKBF CC(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255286228 YYAZSYBBIFIQJT-VQIXHKMUSA-N 550.871 11.519 5 1 KKBF CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12 299885639 VUDRZCHAIYUHDN-FAESHPRYSA-N 553.896 7.212 5 1 KKBF CC[N@@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1 473116728 XRMMDZSSROXOHT-GSFSDPDBSA-N 706.929 7.123 5 1 KKBF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586941358 SJGGACDQJBWCMD-ZHACJKMWSA-N 581.606 5.244 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Br)cnc3NCc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587000364 MKDLZDQBAXNZAJ-UHFFFAOYSA-N 633.458 7.282 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Br)cncc4[nH]3)c-2cc1F 587172347 GMUYEFPJDNZQLD-UHFFFAOYSA-N 760.599 8.154 5 1 KKBF O=C(NC1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237342 HOGSARKWHMLIPV-UHFFFAOYSA-N 540.576 5.522 5 1 KKBF O=C(Nc1ccc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587245319 UCXWGXCJNPAVTQ-UHFFFAOYSA-N 547.618 7.611 5 1 KKBF C[C@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557073 LLKYKLUDWDCGQB-ABYGYWHVSA-N 515.493 5.982 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccc(Cl)cc3Cl)c(C(C)C)c2c1 587618484 RSTYMRRUIIETTO-UHFFFAOYSA-N 548.448 6.907 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(C(=O)C(F)(F)F)c2c1 587620703 ZBBYPXZTGNXDPM-UHFFFAOYSA-N 587.454 6.316 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@@](c2ccc(Cl)cc2)(c2ccc(F)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962411086 ZCJLFQGWZOZGNR-YYFXGUOYSA-N 650.062 7.335 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634718 WRSXRGXMXSFWSO-SUYBVONHSA-N 606.031 5.488 5 1 KKBF O=[N+]([O-])c1ccc2nc(Sc3ccc([C@@H]4c5ccccc5C[C@H]5CN(c6ccccc6)CCN54)cc3[N+](=O)[O-])sc2c1 962647626 VZIRFLCOGKEVPT-QABMSTFYSA-N 595.706 7.100 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@H](c1cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc13)N2C(=O)OC(C)(C)C 962706366 JBDJFQQKIILOAM-QXNWPYRLSA-N 595.624 6.212 5 1 KKBF CCC[C@@]1(c2cccc([N+](=O)[O-])c2)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC 962989843 GYBLOFOXQPYHQQ-GDLZYMKVSA-N 537.012 5.967 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](c2cc([N+](=O)[O-])ccc2N2CCCCC2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963064266 JXDRKEKSLUVLPV-VBOOUTDYSA-N 564.639 5.153 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241612 WGWWSFDDNJKLJJ-QRZBBYIXSA-N 781.105 8.127 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963807253 JPAGBCUBOWGUSO-LJTBLCAVSA-N 661.711 6.352 5 1 KKBF COCCOCCOC[C@@H]1N(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c=%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%11c%11c%10c%18c%20c%11c%10c%19c%14c%16c%10%12)[C@@H]2[C@@H]9[C@]713)[C@@H]4[C@H]5%17)[C@@H]68 1772603953 LTUQVUWJKFUJOU-VQWCORPLSA-N 915.963 13.920 5 1 KKBF CS(=O)(=O)c1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1ccc(F)cc1 1857548147 SHBJYYFMMRJMMJ-HHHXNRCGSA-N 742.873 5.218 5 1 KKBF CCOc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1857634561 TWSJLWKNAUXJCT-WUFINQPMSA-N 537.597 6.806 5 1 KKBF COc1c(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O 1857756020 NCZKUFHPBVAZKD-UHFFFAOYSA-N 509.580 5.518 5 1 KKBF CC(C=CC=C(C)CC=C1[C@H](C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356699217 JVXFAGJSZZHFID-VYBNVLPVSA-N 554.903 11.897 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CNC3CCCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529103 RXDSOYOPVSNCMS-PLGUFQJHSA-N 559.750 8.234 5 1 KKBF O=C1c2cc(Cl)c(Cl)cc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126858 FSTCOGMLBKOPIX-AREMUKBSSA-N 547.822 6.201 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cccc([N+](=O)[O-])c1 82135486 UHEVJZQVGZMXOR-UHFFFAOYSA-N 525.609 5.686 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4CCCC[C@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174232 JHFCETYKTVQTPL-HXOBKFHXSA-N 501.612 6.842 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(\C)CC[C@H]1OC1(C)C 86021088 GTXHICADEVOUIY-MITKWYGASA-N 552.887 12.149 5 1 KKBF endogenous,in-man O=C(N[C@H](Cc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104952448 NUKMBVQDPRCMEG-JOCHJYFZSA-N 570.549 5.274 5 1 KKBF CCCN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@@H]1CC=C(C)CC1 169305943 QWFONOAMEWOARC-XTEPFMGCSA-N 548.728 7.025 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359916 QGWJKCPXMQKGGF-ALRGTDHWSA-O 786.899 5.577 5 1 KKBF CCC[C@@]1(CCc2ccccc2)CC(=O)[C@@H]([C@@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 169684670 RRUVDHFXWPFJTA-NPLMNSEMSA-N 607.729 6.224 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@@H]%11[C@H]7%10)[C@H]%12[C@H]9%16)c48 254043278 KHSILXMXIDDFSU-BYIHJZJNSA-N 823.849 14.206 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299807808 YVXFWAJRXNVOFW-OGTFMJCPSA-O 786.899 5.577 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299843356 LMUCJWBRRNQUEC-RUIZPVCZSA-O 878.996 6.848 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1O2 587337613 BTLBNSJJVPPYKV-XYFQYJLHSA-N 590.604 6.246 5 1 KKBF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587692301 KDVKZQSWMWUJBZ-YEBMWUKDSA-N 556.819 6.566 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@@H]1c1cccc([N+](=O)[O-])c1)[C@]1(CC(C)(C)C2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134869 DFTCXMOXVKBIQI-YHZWMNSLSA-N 654.720 5.319 5 1 KKBF COc1cccc(CC[C@@]2(c3ccccc3C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239384 QIYKMJZFSXOXAL-ROUMXBAISA-N 783.712 8.373 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(c2cc(O)ccc2C[C@@H](C(=O)OC)N1C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963363431 DGIXREYVGFQONH-JPKMBQGKSA-N 992.142 11.236 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1ccc([N+](=O)[O-])cc1)c1cccs1 963904267 PYQSNQQWWIROJJ-JIPXPUAJSA-N 508.596 5.893 5 1 KKBF O=C1[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 1911576135 QGBFKEAHTIJYEQ-IZLXSDGUSA-N 693.548 5.039 5 1 KKBF CCN(CC)C[C@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529454 TVNPJKSUPYBRDK-WJVKJDHCSA-N 519.685 7.263 5 1 KKBF Cn1c(NC(=O)C2CCC(CNC(=O)c3ccc(O)c(-c4cccc([N+](=O)[O-])c4)c3)CC2)nc2ccccc21 45195607 RKTZCUHFKFAJSA-UHFFFAOYSA-N 527.581 5.029 5 1 KKBF COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC 85836971 YHGMOOBZWWOWOW-MRFCJBPOSA-N 602.988 12.860 5 1 KKBF Cc1ccc(CNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)o1 105197855 ZJASCBGDEXOFSN-UHFFFAOYSA-N 538.416 7.663 5 1 KKBF Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCc3ccccc3)cc21 169717057 OJLSHBNBEKODNA-LJEWAXOPSA-N 800.965 5.299 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4nc5ccccc5nc4cc3[nH]2)C[C@H](C)O1 586969277 VGWMHBCHYBEUMU-IRXDYDNUSA-N 507.623 5.508 5 1 KKBF O=S(=O)(c1cc(Br)cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1F)N1CCOCC1 587139897 RWNCFXYCACIOEG-UHFFFAOYSA-N 540.414 5.459 5 1 KKBF O=S(=O)(Nc1ccc(I)cc1)c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl 587186522 WLLWHHNIAMKKLC-UHFFFAOYSA-N 609.876 7.595 5 1 KKBF COCCOc1ccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1[N+](=O)[O-] 587265302 OJVURQBNTXJJAZ-UHFFFAOYSA-N 518.423 5.574 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1Cc1ccc(Br)cc1 587617299 CWSGWXJLOVEMJB-UHFFFAOYSA-N 544.427 5.801 5 1 KKBF Cc1cc(OCCOCCNc2ccc([N+](=O)[O-])c3nonc23)ccc1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1 653895026 ODFZMHKCJNEZST-UHFFFAOYSA-N 630.629 6.349 5 1 KKBF O=C(Nc1ccccc1)N1CCCn2c(SC[C@@]3(c4ccc([N+](=O)[O-])cc4)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)nnc21 962628727 BFZHHAHPNBIZTP-NBWQQBAWSA-N 672.815 6.411 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ncccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963029468 CRFGJJBYRMBFIE-NSJVFKKDSA-N 666.662 7.164 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](/C=C(/NNc2ncccc2[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213219 GPKKJSLSGIXNCT-XKOMIXCXSA-N 819.584 6.593 5 1 KKBF CC(C)C[C@@]1(CC2OCCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215823 NDCKNYALWOIJNZ-OOOSNSGVSA-N 647.637 5.473 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCC[C@H](c3ccc(Cl)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220725 IKVVVFGJCPKYKI-XQGMGLGZSA-N 684.101 7.676 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H]([C@@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230248 XHJQQGSFHWJZGE-DGLBIGSOSA-N 732.668 7.446 5 1 KKBF CCCCCn1cc([C@@]2(Cc3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963236749 NCLVNXTUAIETAJ-FMZWIXTRSA-N 780.834 9.100 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc(C(C)C)cc1)C1=C(COC1=O)N3 1772614392 VOSNTFZMTGKFIX-MUUNZHRXSA-N 525.601 6.519 5 1 KKBF Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2cccc([N+](=O)[O-])c2)cc1 1857775218 TXNMXLLWSBFZPA-UHFFFAOYSA-N 607.648 5.783 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4052065 NNLWNHJWPAIGDW-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C(C(C)C)=N1 26470951 YHXKSWSHBCAQFR-PSXMRANNSA-N 662.787 8.224 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 26820389 LNWYZIQXVVDVCR-YTTGMZPUSA-N 566.662 5.539 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85560864 PLZBTDKJYHXIEW-DZUXOTHRSA-O 807.127 12.240 5 1 KKBF endogenous,in-man Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c(O)c2c(=O)c1C 85593627 OXYDHUNPMSPUCC-MWLCHTKSSA-N 544.512 5.217 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 85999962 YNNRPBRNWWIQPQ-SUBLSOIPSA-N 600.884 8.970 5 1 KKBF in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)C[C@@H](O)C1 100781623 LLQCIZOXARRMDO-BHYCKARRSA-N 568.886 10.788 5 1 KKBF endogenous,in-man COc1ccc(CCNc2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105165002 YWJXSLWBSRJHEE-UHFFFAOYSA-N 551.525 5.664 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165412031 AYQIXHUOFUKTMW-UHFFFAOYSA-N 891.919 8.733 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 299829369 UAHNRVUBNHQNRE-FNZCQAMFSA-N 604.581 6.097 5 1 KKBF COc1ccc2nc3ccc4ccn(CCN(C)CCCCCN(C)CCn5ccc6ccc7nc8ccc(OC)cc8c7c6c5)cc4c3c2c1 377807465 DLJHRGAAHYIUIQ-UHFFFAOYSA-N 678.881 8.750 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)NCCN4C(=O)C=CC4=O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 473137260 XNILMMVQSITUGN-HOFKKMOUSA-N 746.865 6.126 5 1 KKBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 586949743 YFDCXYQGCBRULN-UHFFFAOYSA-N 577.413 5.117 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc([N+](=O)[O-])ccc5SCC(C)C)[nH]c4c3)o2)cc1 586974053 UICFPVLQJMVDFD-UHFFFAOYSA-N 501.568 6.612 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059221 VEQCNVISKFVAQF-PKTZIBPZSA-N 522.392 6.445 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)c(OCC)c1)CC2=O 587471494 RVWHJPUFZOFOJE-AREMUKBSSA-N 535.549 5.804 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587858262 PRFYHLZAYZNTEB-SAHAZLINSA-N 575.441 6.789 5 1 KKBF O=C(Nc1ccc(Cl)cc1[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 963219168 HDXQGZOYPGJWBB-AJWXIOOLSA-N 817.232 8.728 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(Br)=COc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241454 SVCYHZGPFDSVAN-OGVWKLGRSA-N 700.454 6.341 5 1 KKBF CS(=O)(=O)c1cccc([C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963242176 WTZVSGMRZHPGBN-SCAVLVJOSA-N 735.727 6.164 5 1 KKBF Cc1cccc(/C=C/C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)c1 1772574476 ORLFBORQSLQBHH-LICLKQGHSA-N 616.721 5.878 5 1 KKBF CNC[C@@H]1C[C@H]2[C@H](O[C@H]3[C@@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@@]4(O)[C@@H](O)C=C[C@@H]2[C@@]34O)[C@]2(CC[C@@H]3C[C@]4(CCCC45CCCC5)[C@@H]4C=Cc5cc(O)ccc5[C@@]432)[C@H]1O 2356352988 FOVUCRRCGJRAJI-QPQVYBLRSA-N 935.127 7.039 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1c1ccccc1-c1c2ccccc2cc2ccccc12 26568150 JUJBQPQTYZNNJT-IRIOVGCYSA-N 505.614 7.861 5 1 KKBF O=C(NCCc1cccc([N+](=O)[O-])c1)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 49777241 QBNRANXSJGXSRK-UHFFFAOYSA-N 564.063 5.612 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(OCCNCCCCCCCC(=O)NO)cc3)cc12)c1ccccc1 138928924 GSQHXYWUYIWAJF-JOCHJYFZSA-N 530.673 5.612 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1OCc1ccccc1 164101604 CEFQQRNORINCQW-UHFFFAOYSA-N 663.561 7.062 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc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endogenous,in-man CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Oc5c6ccccc6nc6ccccc56)CC[C@@H]4[C@H]3CC[C@@H]21 299814738 UDGZRHHAXFNOBQ-ODKFWJBESA-N 535.816 10.397 5 1 KKBF CSc1ccc(S(=O)(=O)NCc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1[N+](=O)[O-] 586941203 RFGUZKKIOJVVKG-UHFFFAOYSA-N 583.545 5.082 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586961117 PPLPSPFRGOEXER-YOMQASTHSA-N 635.698 6.539 5 1 KKBF Cc1cc2[nH]c([C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@H]3c3ccc(Cl)cc3Cl)nc2cc1[N+](=O)[O-] 587058299 RIVDUWBMEPEVIS-UIOOFZCWSA-N 535.431 7.358 5 1 KKBF CCCCOc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587173038 RJAZRXYVJIYJFV-UHFFFAOYSA-N 831.718 9.938 5 1 KKBF C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356289 JEDSWMNEOSROFZ-VFAABRJUSA-N 510.517 6.376 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749491 YRBQROFBXDXWPU-NPMABZOXSA-N 515.335 5.699 5 1 KKBF CC1(C)CC(=O)C([C@H](c2ccccc2F)[C@H]2C(=O)CC(C)(C)C[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)C1 963219973 UWERUCPDTFZCCD-IXPNWOJOSA-N 861.876 8.167 5 1 KKBF Cc1cc(C)cc([C@]2(c3ccc(F)c(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228448 RUBIYKLPMUYWRW-XPNCQOHCSA-N 721.669 7.656 5 1 KKBF CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)c4cc(O)ccc4C[C@@H](C(=O)OC)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)CC1 963367891 NSYYTBINLWODFK-IOPIWRGFSA-N 719.791 6.692 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 1857758704 NOYZIFJUAMDYLF-HHHXNRCGSA-N 537.041 5.846 5 1 KKBF COc1ccc(Br)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(O)nc23)o1 1857760253 MXPOAMZRHGVYIO-FMIVXFBMSA-N 502.324 5.445 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO 2356706639 OSRGMLQEIIYQMN-LNRZAZRQSA-N 733.043 8.929 5 1 KKBF Cc1ccc(CNc2cc(N3CCN(c4nc(-c5ccccc5Br)cs4)CC3)c(Cl)cc2[N+](=O)[O-])cc1 38146598 VOGYYDSMFHXYBB-UHFFFAOYSA-N 598.954 7.381 5 3 KKBF O=P(O)(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br 26945857 GDRABJKREORCGG-UHFFFAOYSA-N 657.114 8.676 5 1 KKBF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27739309 UWLSILDTXDORJS-DQEYMECFSA-N 556.040 5.224 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=N)NCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 49593040 OXBPIRJBTBFPSO-UHFFFAOYSA-N 733.787 5.093 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)COc2ccc(-c3nnc(-c4cccc([N+](=O)[O-])c4)o3)cc2[N+](=O)[O-])cc1 49625741 WXWXHMPNSKANFA-UHFFFAOYSA-N 531.525 5.213 5 1 KKBF NC(=O)c1cccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c1 72120110 LGZBXCAANSHZJP-UHFFFAOYSA-N 619.647 6.926 5 1 KKBF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCc1cc(N)nc2c1ccc1ccccc12)C3 85594066 PXYZKBBIXLCRBV-TVMHKENRSA-N 580.637 5.506 5 1 KKBF biogenic,in-vitro CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 86023746 QOXCNWZDKKXAOL-WEAGUZPUSA-N 636.914 6.879 5 1 KKBF in-man CCCS(=O)(=O)N(CC)c1cccc2c3nc4ccc(N(CC)CC)cc4sc-3c/c(=N\CC)c12 103257745 IJRDZCHVQJYLFE-XAYXJRQQSA-N 510.729 5.887 5 1 KKBF CC[C@@H]1/C=C(/C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC/C=C/c4cccc([N+](=O)[O-])c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 169709884 XFEQQVPWZOXHNG-ZRHOQDHUSA-N 953.180 7.119 5 1 KKBF Cc1nc2ccc(O)c3c2c(c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 586987887 UKOPROHMXWBTLO-PDDLMNHVSA-N 556.530 5.918 5 1 KKBF O=C(O)c1cc2[nH]c(CSCc3ccsc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587024630 BRXJZGPCUZBBST-UHFFFAOYSA-N 514.584 6.340 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587053474 FLQOTAWAXDHUEX-INIZCTEOSA-N 519.705 6.033 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c2o1 587186785 UHRCONUGTCJZSC-UHFFFAOYSA-N 542.131 5.339 5 1 KKBF COc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238024 CSMLUWSLQKGZKA-UHFFFAOYSA-N 563.617 7.696 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1 587573830 DGUWUWAFKIPZAX-OFSOJUDTSA-N 552.539 6.032 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3c([N+](=O)[O-])ccc(OCc4ccccc4)c3F)c2c1 587619227 CQRKZJMDAZWMDO-UHFFFAOYSA-N 606.588 6.487 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc(-n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c([N+](=O)[O-])c2)cc1 587658970 XBLODBVDUGTKQB-UHFFFAOYSA-N 564.526 5.049 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](CCC(=O)OC)[C@@H]3C 587801965 JDKDBTNEZGJLTP-NOWXHKNASA-N 762.768 9.991 5 1 KKBF CCOc1c(-c2ccccc2)c(-c2ccccc2)c(OCC)n1-c1cccc(Br)c1[N+](=O)[O-] 587935507 BHRYLVFDGDUQCE-UHFFFAOYSA-N 507.384 7.279 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 587960045 NRFXHDVCMNIKNF-XSCOUVMYSA-N 504.722 9.514 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978015 QDRTVCUENAOKDT-GBRYTNNRSA-N 544.938 5.116 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1 962985776 GWVYODGXMPDKAM-JGCGQSQUSA-N 621.473 7.458 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccco2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963088457 FKNRWYJFIFYKDD-BAEGBANDSA-N 652.772 8.873 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(c1ccc([N+](=O)[O-])cc1)c1oc2ccc([N+](=O)[O-])cc2c1C 963610420 PLZDWTCZAHNKPI-YVORESIASA-N 503.511 5.401 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(Cc7cccc([N+](=O)[O-])c7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1 1857746417 YFGSGSDCRJTVEE-UKCHDQOYSA-N 905.110 9.185 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C 2356554082 KDBGSEPFLRHEKZ-UHFFFAOYSA-N 564.854 10.964 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356706640 OSSWTAMSLURNPU-BJDWEUBISA-N 715.028 9.565 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 768920 ZWXQBWRNLKBJJH-VPUSJEBWSA-N 553.999 5.115 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCN1CCCN(CCN2C(=O)c3cccc4cc5ccccc5c(c34)C2=O)C1 27522481 SCCWFEKONJHQAC-UHFFFAOYSA-N 632.720 6.157 5 1 KKBF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27739317 UWLSILDTXDORJS-LOSJGSFVSA-N 556.040 5.224 5 1 KKBF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82134869 HCWQECLHCDILLD-KSFYIVLOSA-N 513.520 5.991 5 1 KKBF CC(C)=C[C@H]1C[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 85798099 QSAFXQIKPWJREW-DWKRGMBRSA-N 620.610 7.038 5 1 KKBF endogenous,in-man COC(=O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 95785100 YHQJONDVAGHIEI-VLMMXISGSA-N 735.859 9.707 5 1 KKBF CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc12 103174195 RNNBDAKCKQWNEE-QHCPKHFHSA-N 529.475 5.614 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])c1c-3[nH]c(=S)[nH]c1=O 150540328 CLJJIBOHMJACHN-FGZHOGPDSA-N 626.636 5.359 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNC(=O)C5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165247272 SREAMDWXJDJVAN-UHFFFAOYSA-N 927.500 7.799 5 1 KKBF CC[C@@H]1CCCC[N@@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3CC)ccc1-2 253694635 UXGPPDHCFWEFPK-BTPOYRCQSA-P 574.810 6.373 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(C(F)(F)F)ccc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587095395 XEFDEHLSHWNYRR-UHFFFAOYSA-N 584.428 7.550 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Br)cc(Cl)cc4[nH]3)cc2)nc1C(F)(F)F 587118907 RMXSHSLGKNBLOU-UHFFFAOYSA-N 500.662 5.818 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587256616 KENAGAPLCAOZGE-DHMWWSMLSA-N 857.395 6.114 5 1 KKBF COc1cccc(NC(=O)c2c(-c3cccnc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587620477 CQVILVAPBGCUKI-UHFFFAOYSA-N 573.587 5.208 5 1 KKBF CCCCCCc1c(-c2sc3c(Br)sc(Br)c3c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621289 RXXDPDCGOQYKPN-UHFFFAOYSA-N 745.512 9.616 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)c3)c(=O)c3ccccc23)c(O)c1 587663742 ONBNMVDNIYLJSG-UHFFFAOYSA-N 620.706 7.351 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1 587860087 MDBDJTOJYOGPGM-UHFFFAOYSA-N 502.310 6.024 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@]1(CCCC(=O)[C@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621232 CGBMFEKMKUDQPD-SSLSWHBASA-N 618.561 5.510 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)(c3ccccn3)N12 962661400 HXGWPYKLEHJEFR-IOWSJCHKSA-N 563.639 5.475 5 1 KKBF CC(=O)Oc1ccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963073033 GOUPXXLMEUJZFJ-ZAONQEHXSA-N 840.778 8.768 5 1 KKBF Cc1c([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)oc2ccc(Br)cc12 963219397 HMFUATDOCFVAEM-JCVFDAPQSA-N 728.508 7.550 5 1 KKBF Cc1cc(C)nc(NC(=O)C[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963221443 XWQYPALCFUHGSY-JKFCTSDTSA-N 682.646 5.120 5 1 KKBF Cc1cccc(COc2cccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)c1 963239365 QFTKKGVREONHCS-LRHLLKFHSA-N 701.688 7.446 5 1 KKBF COc1cccc([C@]2(c3cc(Cl)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963243077 ZGHCSLYTNRJOOK-LUPQGNFSSA-N 757.539 7.471 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]34c3ccccc3-c3ccc([N+](=O)[O-])cc34)nc(Cl)nc21 963927489 AJQJUWVQCJALLQ-GDLZYMKVSA-N 538.995 6.009 5 1 KKBF COc1c(OCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857610413 BBWQCGSWHGDZQR-UHFFFAOYSA-N 508.567 5.987 5 1 KKBF COc1ccc(-c2nc([C@@H](c3c[nH]c4ccccc34)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc3c2[nH]c2ccccc23)cc1 1857635869 PPLFSHMABADUBT-XIFFEERXSA-N 563.617 8.443 5 1 KKBF Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1 1857768220 UAGNHVFBJJUWLW-QLKFWGTOSA-N 796.946 7.969 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@@H](O)[C@@](C)(O)CCC=C(C)C 2356322604 SAQBOLDBFLXXPW-PVXQIPPMSA-N 572.918 11.328 5 1 KKBF CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(C(=O)OC)cc1 27201983 QPRDBRCIEOWKBX-IMRQLAEWSA-N 573.650 5.574 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1 28250355 NBLURSAFWMIMMI-UHFFFAOYSA-N 728.846 7.301 5 1 KKBF CCN(CC)c1ccc2c(-c3cccc(NC(=S)NCCCNCCCCNCCCN)c3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 49649990 XWXCJPJQBNCFGA-UHFFFAOYSA-O 702.990 5.546 5 1 KKBF CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)c1sc3ccccc3n12 101145163 HYFLSANCNXFMJZ-VWLOTQADSA-N 543.620 5.523 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCCc3ccc(Oc4ccccc4)cc3)c2cc1OC 105154785 XTQUXADRANMMEU-UHFFFAOYSA-N 606.683 6.329 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3ccccc3Cl)c2cc1OC 105158421 JYMDLRZGXHYNIS-UHFFFAOYSA-N 535.004 5.147 5 1 KKBF C[C@@H]1CCCC[C@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105190520 KGSOXPCOPUCDDU-IVZQSRNASA-N 540.476 8.140 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 253951881 NZCRJKRKKOLAOJ-OWTTUYPYSA-N 785.891 6.158 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586951477 OWBXDEIABVIGMW-UHFFFAOYSA-N 646.475 5.715 5 1 KKBF Cc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)nnn1Cc1ccc(Cl)cc1 587074705 VTJFAPSTCAPWGW-UHFFFAOYSA-N 577.984 6.114 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238975 QIGRJBDGUPSOGE-UHFFFAOYSA-N 507.506 5.903 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@]61Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612383 UPOXXJMANTYRAM-CHGHPAACSA-N 732.653 6.800 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(CN(C)C)c2c1 587618487 RWJRZXPHMCGUHW-UHFFFAOYSA-N 559.442 5.377 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587692293 GVNOHULRILVMDF-AMXDTQDGSA-N 510.190 6.629 5 1 KKBF Cc1oc(=O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1[C@@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21 961615581 PXEGBOOOTYBYEU-SSEXGKCCSA-N 586.442 5.841 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CC(C)(C)CC1=C2[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc2N1 962994661 NBVZQAZCTJWSIW-HHDOLNPSSA-N 707.227 8.471 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2ccc(Cl)cc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221014 JMZFXKZYKAJTFQ-OUXKMDJLSA-N 788.206 7.888 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cccc(I)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225897 CDEWYFONSHDJJN-QQLMSYFVSA-N 863.658 8.221 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]5C)c(C)c4[C@@H](C)O)C(C)=C1CC(C)C 2356815592 CTLNRKPAAZLXRT-MSPZMTBSSA-N 813.140 12.893 5 1 KKBF Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)c1 15937519 UVNXNYJPJXPVCG-HHHXNRCGSA-N 522.690 6.643 5 3 KKBF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4209122 VLHIYKKUMJMMLK-WIOPSUGQSA-N 544.391 5.370 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82163944 PHGZZMKBQORGPA-UHFFFAOYSA-N 509.591 6.506 5 1 KKBF COc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC 150545350 BNDKVIZDTGNNTO-UHFFFAOYSA-N 642.712 8.041 5 1 KKBF CC[C@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)oc(=O)c-4c3C 253688252 NPJNBTMYAXCBCU-RBADCWDRSA-N 827.932 5.331 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587002304 JPJHEKCLPFXTDE-FNORWQNLSA-N 580.236 7.390 5 1 KKBF CC(C)CCOc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587172840 MTGPMVYQSOFNAW-UHFFFAOYSA-N 845.745 10.184 5 1 KKBF N=c1[nH]c2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc-2c(Cl)[nH]1 587173255 WQAQHARJNNWOBF-UHFFFAOYSA-N 732.151 6.804 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587224724 QJXGFSLKMGINGC-ZAQUEYBZSA-N 829.866 6.726 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587605718 DYKCNFRNPFYCIF-LBNVMWSVSA-N 563.540 5.088 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(OC)cc3)c(=O)c3ccccc23)c(O)c1 587666388 SQFVYGVQDKHUMU-UHFFFAOYSA-N 671.776 6.883 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587845424 RBTOCHVVRHPOFG-AKJBCIBTSA-N 551.441 6.264 5 1 KKBF C[C@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962478516 WISUSTLECMVLIP-NHRFMIRVSA-N 662.482 6.592 5 1 KKBF Cc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1OCC(=O)NC(C)(C)C 963213819 HNHNLDOZXFYPEE-DITALETJSA-N 738.750 6.469 5 1 KKBF COc1ccc([C@H]2Oc3ccc(OC)cc3C(=O)[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963216064 OIYUSWZXNUEPTG-MFCKGHCHSA-N 773.707 6.698 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])N1C(C)=O 963316510 LNOFSMCIHBSSMF-XIWYQXSXSA-N 824.821 5.853 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc([N+](=O)[O-])cc2Cl)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963778788 UGDRLKVNIBLOLZ-UMSFTDKQSA-N 678.094 5.000 5 1 KKBF O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 28460631 AMSJBYOJAAXDEV-UHFFFAOYSA-N 521.524 6.761 5 1 KKBF C[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3c2c(cc2ccc(F)cc23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 29407377 TTWAXTLMLHUVSU-WOJBJXKFSA-N 647.663 5.042 5 1 KKBF COc1cc2c3c(ccnc3c1OC)N(C)C(=O)[C@]21C(=O)c2c3ccccc3nc3c2c2c1c(OC)c(OC)c1nccc(c12)n3C 85996933 QPGBPTCKTRZLCV-PSXMRANNSA-N 625.641 5.469 5 1 KKBF CN(C)CCCNc1ccc2nc(-c3c4ccccc4cc4ccccc34)c(NC(C)(C)CC(C)(C)C)n2c1 95561654 VUAQTRAOZYCRAU-UHFFFAOYSA-N 521.753 8.298 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccccc2[N+](=O)[O-])nc14 95591137 HUAYMOHOXLAIGP-AWXAYHHUSA-N 550.725 6.515 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)CCCC2(C)C 100772358 ONQKWANDXQNLEJ-PCYKUXPJSA-N 584.885 9.999 5 1 KKBF endogenous,in-man COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2ccc(F)cc2)cc1OCc1ccccc1 104322435 QFWQRDASAARNPO-UHFFFAOYSA-N 602.018 7.269 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c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endogenous,in-man O=C(O)c1cccc2cccc(-c3cccc4cccc(-c5nc6ccc(Br)c([N+](=O)[O-])c6[nH]5)c34)c12 586883019 FFMPEBSIHMRCGJ-UHFFFAOYSA-N 538.357 7.572 5 1 KKBF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cc1 586931563 YQTBWCHVBWFFMZ-UHFFFAOYSA-N 631.666 6.645 5 1 KKBF O=C(O)c1cc2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586943355 SOBTWEZLOXUDFV-UHFFFAOYSA-N 624.458 5.673 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc12 586948049 BLOZEMHLNWBDEL-UHFFFAOYSA-N 565.405 6.494 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)C[C@@H](C)O1 586968234 LZNLVJGAKVQQJM-BETUJISGSA-N 529.420 5.083 5 1 KKBF O=C(Nc1nc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cs1)c1cccs1 587019067 FKLSMOJSTMQBGL-UHFFFAOYSA-N 594.630 6.206 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587053068 ANYPPZWMNZIWJL-OAQYLSRUSA-N 615.029 5.175 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544100 LNQMGGNKHUVZHG-RBJSKKJNSA-N 531.904 5.646 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1[N+](=O)[O-] 587576569 OYMNZDPHEYTDRW-IRPSRAIASA-N 527.485 5.405 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587691567 GNCAKJFFZSTTAC-SFDCACGMSA-N 519.754 5.674 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936312 IAKDUNAQEZSUQL-RTSFDAJSSA-N 886.831 6.143 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@@]12c1ccccc1CC[C@@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl 962396129 FJOWNPGUWACACB-DFHRPNOPSA-N 538.500 7.334 5 1 KKBF CCOc1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 962951054 GEDRZQDHGBZEAS-NDEPHWFRSA-N 600.590 6.199 5 1 KKBF O=C1c2ccccc2[C@@]2(c3c(F)cccc3C[C@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963114296 SSPDDQBPXXBWLY-XFSFLGPDSA-N 530.559 6.134 5 1 KKBF COc1ccc(NCC[C@]2(c3ccc4c(c3)OCO4)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 963212482 FNDSOPHTMYRNFQ-OFDVDTBYSA-N 804.765 6.961 5 1 KKBF Cc1c(Br)c2c(n1-c1cccc(C(F)(F)F)c1)CCC([C@@H]1c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)=C2Cl 963237133 NKYRBRZPUAVODQ-SVXHESJVSA-N 894.053 9.987 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(CN3CCOCC3)c2)(C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242178 XAAVHUZBBJBHNY-OMGNGIFRSA-N 734.762 6.345 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3c4cccc(Br)c4CCN3C)cc2[N+](=O)[O-])c(OC)c1 963279835 JOLPUSVEYUFOLE-XMMPIXPASA-N 527.371 5.522 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1C(=O)OCC1c2ccccc2-c2ccccc21 963377739 DHFWGMLRJAOUEY-ROUMXBAISA-N 716.146 7.923 5 1 KKBF O=c1cc(-c2nn([C@@H](Nc3ccc(N[C@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857600318 AMDWOVGTJFDXNB-AARKOHAPSA-N 866.850 9.406 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356425644 HHINJQKIQDURLW-YJBVWKOSSA-N 927.361 13.089 5 1 KKBF O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 72124416 PELMYSOLTOOJHY-QHCPKHFHSA-N 560.408 5.344 5 3 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4080624 WYDXVLNHUORNCI-ILBGXUMGSA-N 528.392 5.751 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4216969 BBQDTCHLPOHWAX-SXOMAYOGSA-N 543.617 5.002 5 1 KKBF C[C@@H](CN(C)C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27647322 BCUQEIYALMYPBQ-DOCXRBACSA-N 516.476 7.032 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN(C)CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 49777215 ORMLISATSQTVIM-HSZRJFAPSA-N 534.535 5.194 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82214818 YPLVDIFZADRHSB-WOJBJXKFSA-N 503.603 5.366 5 1 KKBF CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)ON1Cc1ccc(-c2ccccc2)cc1 95541431 QWOAFEAXRLFILC-VBPQMRRDSA-N 757.909 8.295 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 105164719 YWAZJKGYPGQFLF-UHFFFAOYSA-N 551.481 5.341 5 1 KKBF CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(CNC(=O)OCc5ccccc5[N+](=O)[O-])[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 169367772 LIOWIYOJZAVCSV-WWVVZQDESA-N 943.111 6.458 5 1 KKBF Cc1c(-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586979315 ASSVNZWSDKKRAI-UHFFFAOYSA-N 577.483 5.251 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587010769 BOGMIYKZULJFDV-UHFFFAOYSA-N 656.119 8.880 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048281 GQZPPHHJTVHTLE-IEBWSBKVSA-N 557.389 7.423 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccc(F)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587150594 NGQINYCETHMXND-KRXBUXKQSA-N 510.452 6.294 5 1 KKBF Nc1ncnc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587172830 MBWBLHMTCYJVCP-UHFFFAOYSA-N 697.706 6.368 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(F)cc4[nH]3)c-2cc1F 587173061 SZOODGDUGKKTAS-UHFFFAOYSA-N 698.705 8.135 5 1 KKBF CCCCc1c(-c2c(O)cc(OC)c(Cl)c2O)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618885 XZZBFXSETBNPSP-UHFFFAOYSA-N 576.027 5.968 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587839013 FNIXIGWZDMYOKR-LFPIHBKWSA-N 565.417 5.205 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@@H]2Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)(c2ccccc2)c2ccc(OC)cc2)cc1 587942850 CMNTYXOXCWQHRB-KYUGQUBOSA-N 952.791 8.502 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1ccc(COc3ccccc3[N+](=O)[O-])o1)N2C(=O)OC(C)(C)C 962701897 AXDCSDVQZIOAJY-VAVYLYDRSA-N 552.555 5.647 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=CC=C(C)C=C1C=C([C@@H]2C=C3C(C)(C)C[C@@H](O)C[C@]3(C)O2)C(=O)O1 2356541374 RWIFCBRKLSVYBB-LHTFKMGLSA-N 588.785 6.637 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]2(O)C(C)(C)C[C@H](OC(C)=O)C[C@@]2(C)O)C(C)(C)C1 2356671156 PIVVUNZKWKBKGV-YFIFFGAESA-N 686.974 9.855 5 1 KKBF Cc1c(C(=O)N2C[C@]3(CC(c4cccc(NC(=O)CC(c5ccccc5)c5ccccc5)c4)=NO3)C[C@@H]2C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-] 72150263 CXJSWAJWSJFGBK-KUFVUHJUSA-N 676.686 5.235 5 3 KKBF Clc1ccc(-c2nnc3c4nnc(-c5ccc(Cl)cc5Cl)n4c4ccccc4n23)c(Cl)c1 1628909 HUZVVPZXARPKCM-UHFFFAOYSA-N 500.176 6.873 5 1 KKBF COC(=O)c1cccc2nc3c([C@@H](C)[C@H](C)c4cccc5nc6c(C(=O)OC)cccc6nc45)cccc3nc12 14300312 WAOUDSYSWNZZKK-ROUUACIJSA-N 530.584 6.360 5 1 KKBF biogenic COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 26404316 YFFVAWJLWJBMSD-CZNDPXEESA-N 573.686 6.613 5 1 KKBF COc1ccc(CN(C)CCCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC 26491823 WSTHJEKPVNNZEY-UHFFFAOYSA-N 565.670 6.024 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2cccc(Cl)c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27324381 TXBFOGDMTCNBBT-PZFYLCKJSA-N 605.094 6.560 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558586 BPUROMFCPFGBOT-ZEGPSQTJSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC1(C)C[C@@H](c2c3c(c4[nH]c5c(O)cccc5c(=O)c4c2O)CCC(C)(C)O3)c2c(cc(O)c3c(=O)c4cccc(O)c4[nH]c23)O1 86032594 YPOUKZJOAMKOEN-GOSISDBHSA-N 620.658 6.295 5 1 KKBF in-vitro COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 105163073 NQYZOTFLTOKGLZ-DQHAIFDPSA-N 545.640 5.482 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105191111 JRBPVGUBBPPNBW-UHFFFAOYSA-N 553.644 6.538 5 1 KKBF CC1(C)C[C@H]2C[C@](C)(CN2CCC(=O)Nc2ccc3c(O)c4cc(NC(=O)CCN5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)ccc4c(O)c3c2)C1 169716214 ZEYPOAASVLSKLL-IUQNHHNHSA-N 654.896 7.863 5 1 KKBF CC1=CC=CC(C)(C)[C@H]1CCC1=C/C(=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)OC1=O 255287260 ZKTIVYXHMCZVOI-FUZVIZNDSA-N 596.852 9.508 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)ccc1Sc1nc2ccccc2s1 587037257 GUBGVYWIXMIGHL-UHFFFAOYSA-N 508.894 6.313 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc5c(c4[nH]3)CCCC5)c-2cc1F 587172276 FEKPJVRFNZQOHU-UHFFFAOYSA-N 734.807 8.875 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587225454 WPTXHMLLTKCJAH-HHHXNRCGSA-N 535.516 6.007 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1 587576341 OAMWPGQQJHPAGH-GGXMVOPNSA-N 513.502 5.899 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 587615571 YONFSMBRAQGDHJ-ZEQKJWHPSA-N 505.935 6.808 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4cccc([N+](=O)[O-])c4)o3)c(=O)c3ccccc23)c(O)c1 587666461 BQAKTUZNEGGRHA-UHFFFAOYSA-N 554.559 5.384 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587721995 XKWKYUPFTFWLCK-MQNRADLISA-N 517.370 6.207 5 1 KKBF O=c1oc2ccccc2cc1C1=CSC2=NC3=C(CSc4ccccc43)[C@@H](c3cccc([N+](=O)[O-])c3)N12 653873793 LXPHGSNQAIIPIB-AREMUKBSSA-N 523.595 6.676 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CCCC[C@H]2c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 961752261 VHKQKUDKLQCBPB-SIBVEZHUSA-N 528.631 6.269 5 1 KKBF CCCc1ccc([C@@]2(c3cccc(Br)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213080 GESZEKAZOZDMLR-ROUMXBAISA-N 778.612 8.476 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1)[C@@H](CCC(=O)OC)[C@@H]3C 963588601 ZFTIKPOPQLXBAP-ZFDMIWKLSA-N 918.033 11.227 5 1 KKBF O=C(NCc1ccc(Br)cc1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857656846 MWWRUFNAKHMFDV-MUUNZHRXSA-N 602.510 7.058 5 1 KKBF Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NS(=O)(=O)c2ccc(NCCCc3ccccc3)c([N+](=O)[O-])c2)cc1 1857767272 PIIWCHCFSUCMHL-QNGWXLTQSA-N 720.848 6.302 5 1 KKBF CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)N(c1ccc([N+](=O)[O-])cn1)O4 263590918 FYACXXKILCLQNE-KBEDUVDJSA-N 549.756 7.267 5 3 KKBF CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 13864708 XRFFIVNZOJUHBC-UHFFFAOYSA-N 530.665 6.906 5 1 KKBF C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1 29042808 WTUBKMQVMZSQAC-UHFFFAOYSA-N 580.857 6.962 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(O)cc2)c(C(=O)c2ccccc2)c1 29327519 QWNKMGFAIYWEJJ-HEHNFIMWSA-N 601.615 7.015 5 1 KKBF CC(C)Nc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O 53177081 MFPNLVJQTSTYNQ-BYXVTNLJSA-N 525.447 5.746 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 62234672 HRQKOYFGHJYEFS-FMZAJPMWSA-N 536.888 12.772 5 1 KKBF CN1CCN(Cc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2)CC1 64548794 MLRYKMPLYNACRR-UHFFFAOYSA-N 511.629 5.502 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C 85982846 SZCBXWMUOPQSOX-DJKKSTPASA-N 600.884 8.970 5 1 KKBF O=C1c2ccccc2C(=O)N1CCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95612520 IJUQADKDKJULIF-IEECRSQCSA-N 758.754 8.166 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 105175717 FAIRCLWSRWNYLJ-UHFFFAOYSA-N 561.561 5.198 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165156131 DSOKCXNWQCUKIG-UHFFFAOYSA-N 875.464 8.218 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc(F)c2)cc1[N+](=O)[O-] 165368545 NSZGQMXEWICLQV-UHFFFAOYSA-N 833.427 8.448 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc12 169339007 VPTSTLPUEJXQFI-DEOSSOPVSA-N 507.310 7.454 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169715730 JWIXQLYEPDLLJM-XLJNKUFUSA-N 593.728 5.117 5 1 KKBF Cc1cccc(N2C(=O)[C@H]3ON([C@@H](C(N)=O)c4ccccc4)[C@@H](c4c5ccccc5c(Cl)c5ccccc45)[C@@H]3C2=O)c1C 195471493 SXUMLEVGKFCHDK-DGEZQFQFSA-N 590.079 6.336 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCO)[C@@H](CCC(=O)OC)[C@H]3C 299806207 VVHJUCWECWNANF-BWKNWUBXSA-N 667.807 6.193 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 299814231 RSHYOUWYBGZAQZ-ZQTBNDFDSA-N 612.085 6.873 5 1 KKBF O=S(=O)(c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Cl)N1CCc2ccccc21 586956906 ZCSNUYDBFHMWLW-UHFFFAOYSA-N 511.994 5.731 5 1 KKBF COC(=O)c1cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2c(F)c1Nc1ccccc1 587269201 IHVZZQDNPOTHOZ-UHFFFAOYSA-N 517.517 5.160 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-c3cc(O)c4c5c(O)cc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@@H]1c1ccc(F)cc1 587358135 VUIJNDQKMGSWFF-RISBXJSMSA-N 716.720 10.381 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587722845 UCRTUQICQPLMHR-QKVFXAPYSA-N 516.333 5.899 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587830721 WAYZZUWJVXHSGB-BCOMRZATSA-N 516.410 7.128 5 1 KKBF CC[C@@]1(c2cc(F)c(O)c([N+](=O)[O-])c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963085411 PMAYVGAWSIYEMP-ATUKEALCSA-N 768.687 8.050 5 1 KKBF CC(C)(C)OC(=O)Nc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963227487 CJNDRIYVXPKLPL-LITSAYRRSA-N 697.657 6.300 5 1 KKBF CCC[C@]1([C@@H](C)C(=O)OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241462 TYUALHIFSFAPEU-PBLZRPOKSA-N 633.610 5.274 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1ccc(C)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963775062 IKCDVUIBHATGGN-UUWRZZSWSA-N 610.066 6.615 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(c3ccc([N+](=O)[O-])cc3)c3cnc4ccccc4c3)nc(Cl)nc21 963915144 LTPCCKSFSBSBHP-JGCGQSQUSA-N 592.059 6.577 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)OC 2356689122 YHGMOOBZWWOWOW-UHFFFAOYSA-N 602.988 12.860 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356706294 AOPPEYCPJLSBEA-XCXIZLGOSA-N 883.308 13.338 5 1 KKBF Cc1ccccc1-c1cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 66128513 LEDKLVVZSNCMOI-HSZRJFAPSA-N 579.535 5.789 5 3 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4078634 IKAANNHEWJPUGZ-IXCJQBJRSA-N 567.042 5.172 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149304 QELIRIWDFQIDTD-WOJBJXKFSA-N 503.603 5.366 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCC4CCCCC4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174293 YQRZEXRJHSTLAQ-UHFFFAOYSA-N 501.612 6.843 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82221498 IZJCXSUXRGVRER-UHFFFAOYSA-N 509.591 6.506 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563150 RYATWLUBPYLXTQ-IZDPVKFCSA-O 857.187 13.129 5 1 KKBF endogenous,in-man COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCCC(C)(C)O 85836966 LTQAOQIVYLPNJB-KMYKPQSZSA-N 588.961 12.206 5 1 KKBF Cc1ccccc1Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc34)CC2)n1 98083167 VCFYSSGJIBRSOQ-UHFFFAOYSA-N 627.134 6.296 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O 102192315 GDBKJKRVPJLKNL-XJEUCKQZSA-N 550.871 11.685 5 1 KKBF CCCNC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 169328725 SVQVTOASDHWZRZ-UHFFFAOYSA-N 516.524 5.016 5 1 KKBF COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 169356903 DUFFMFJEPLNQJS-NNRIDPSWSA-N 732.779 5.874 5 1 KKBF CCC[C@H](CC)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](CC)CCC 195882977 XRUFIMADJGLPLH-CRNKYVSFSA-N 775.878 5.515 5 1 KKBF COc1c(OCCCCN2CCN(C(=O)OC(C)(C)C)CC2)cc2oc3cc(OCCCCN4CCN(C(=O)OC(C)(C)C)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206909403 ZLIBBAKRLRGCAC-UHFFFAOYSA-N 891.160 9.101 5 1 KKBF CC(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 255193442 AIBOHNYYKWYQMM-NALUWMLISA-N 534.872 12.548 5 1 KKBF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-] 299826187 YAPKZXYUODCTSV-UHFFFAOYSA-N 514.945 5.919 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4c5ccccc5c5ccccc5c4[nH]3)cccc12 586934787 DTYLAVKYSXNURC-SANMLTNESA-N 579.730 5.371 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(Br)cc([N+](=O)[O-])c5C)[nH]c4c3)o2)cc1 586979605 GKOAZJPZRRBNAS-UHFFFAOYSA-N 506.316 5.935 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccc(OCc4cccc(Cl)c4)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587068886 BEKPGDBJXREJHC-MLPAPPSSSA-N 615.041 8.248 5 1 KKBF Cc1cnc(Cl)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587172367 GWARRMLLHHARPC-UHFFFAOYSA-N 730.175 8.353 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201320 XOKCWGIAHZADLD-KEEVHDRGSA-N 641.522 7.761 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328496 AUCPHVYKXDIXDL-PXJZQJOASA-N 517.484 6.432 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(OC)c(Cn3nc([N+](=O)[O-])c(Br)c3C)c1)CC2=O 587458981 VNRPZHFCEDKYTD-NRFANRHFSA-N 530.375 5.284 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O 587621592 XWKDMUYZXDFJCX-WFGMOEQSSA-N 927.094 5.312 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587750295 HKORHDOVHVJPDJ-WVDZOPJMSA-N 553.428 7.117 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587848025 VZLNMZMZEQMZNS-IPQOISQHSA-N 507.812 6.925 5 1 KKBF CC(=O)Nc1ccc([C@@]2(C)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 962570206 KJDAQQJKUIMUFQ-DHJZLKEGSA-N 867.862 8.606 5 1 KKBF Cc1c([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 962623340 CTLZHUNNZYUUDJ-WBBHLRKXSA-N 532.600 5.816 5 1 KKBF C[C@]1([C@H]2C(=O)c3ccccc3N(c3ccccc3)C2=O)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963035010 ZSYIGWRCEUFSPI-WQLQHLIKSA-N 618.693 6.227 5 1 KKBF CCCC[C@@H](O)[C@@]1(CCCC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216511 BUTBCOQNNCGDFK-FPQPQGOJSA-N 647.681 6.406 5 1 KKBF C[C@@H](Oc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl)C(=O)O 963227545 COEIGQPQMWGQDD-BGXDZZSLSA-N 704.044 6.064 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)Nc3cc(Br)c(Cl)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228978 FZNQPLZTPARGCZ-ZOYWYXQUSA-N 735.887 6.081 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](c2ccc(OC)cc2)(c2cc([N+](=O)[O-])ccc2Cl)N1C(C)=O 963304140 QSARTUJBLJWIHB-IIRRWZJPSA-N 845.283 6.352 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369251 WBWVKLYVXPXDGD-HMIRPBQQSA-N 724.688 8.724 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cc(OC(F)(F)F)cc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381118 PPARXWPVPOTKPE-KYJUHHDHSA-N 634.563 6.637 5 1 KKBF CCc1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)o1 963731994 RTEWWYFDQXWZBM-MGBGTMOVSA-N 579.609 5.808 5 1 KKBF CCOc1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)ccc1Oc1ccc([N+](=O)[O-])cn1 963804785 ACOUQPUQUXCASU-HKBQPEDESA-N 622.634 6.036 5 1 KKBF Cc1cccc2c1[C@@](c1ccc([N+](=O)[O-])cc1)(c1ccc(Br)s1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963905065 VCGRSORQXVKBCC-NFQMXDRXSA-N 587.492 6.656 5 1 KKBF COCCOCCOC[C@@H]1N(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c=%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%11c%11c%10c%18c%20c%11c%10c%19c%14c%16c%10%12)[C@@H]2[C@@H]9[C@]713)[C@@H]4[C@H]5%17)[C@H]68 1772603951 LTUQVUWJKFUJOU-MEIYRSOLSA-N 915.963 13.920 5 1 KKBF COc1cc2c3c(c4ccc(OC(=O)c5cccc6nnsc56)cc4c2cc1OC)CN1CCCC[C@@H]1C3 1772632058 YHMOWCVRXAMFOP-QGZVFWFLSA-N 525.630 6.145 5 1 KKBF C/C=C1/CN2CC[C@@]34c5ccccc5N5[C@H](C(=O)O)[C@H]1C[C@H]2[C@@]53n1c2c(c3ccccc31)C[C@H]1[C@H](C(=O)OC)[C@H](C[C@@H]24)/C(=C\C)C[N@@+]1(C)[O-] 1857628081 WCPGHVYZEYNHDM-UPHUZMSZSA-N 660.815 5.281 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)C(=O)C1(C)C 2356470227 TXBQIGALNSSQPS-QNGWXLTQSA-N 566.870 10.756 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 29341035 YSPOTMDNGADFCJ-ZWEIEUJTSA-N 609.723 6.858 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1 44351309 QAHRSPAZSGMZMT-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF endogenous,in-man Cc1cc(C)c(-n2c(=O)c3ccc4c5ccc6c(=O)n(-c7c(C)cc(C)cc7C)c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)c(C)c1 64625058 XJCJXSPIEIOVOE-UHFFFAOYSA-N 626.712 7.792 5 1 KKBF in-vitro COc1cc2c(-c3ccc(-c4ccccc4)cc3)cc3c4ccc(OC)c(OC)c4c[n+](C)c3c2cc1OC 68244668 NRRUDCSITBNZHC-UHFFFAOYSA-N 516.617 7.339 5 1 KKBF O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCC[C@@H]3CCCN2CCN(C3CCCCC3)CC2)c2nonc12 72181600 TUCRBZFQQYUTBP-HHHXNRCGSA-N 618.823 7.333 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85561525 JYWXVFXGOBTFQZ-RHOQSXGDSA-O 829.133 12.349 5 1 KKBF endogenous,in-man COC(=O)C1=C(C)N=C(C)/C(=C(/O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 100370745 QWRGFVNWPNJKJU-CMCHYGFSSA-N 505.571 5.051 5 1 KKBF COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNC(=O)NCCCN(C)CCCNc5nccc6c(C)c7[nH]c8ccc(OC)cc8c7c(C)c56)c4c(C)c3c2c1 150575955 SWDWZHPHTXQXEU-UHFFFAOYSA-N 865.140 9.550 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169311801 NZCRJKRKKOLAOJ-OJZSSDCYSA-N 785.891 6.158 5 1 KKBF in-man COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C([C@H](C)C(C)C)=C4C)c([C@@H](C)O)c3C)[C@H]1C 238756627 FTTRNUQKEZPEHY-FKKSXTGDSA-N 608.783 7.787 5 1 KKBF CC(/C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255269508 SZCBXWMUOPQSOX-UTQHLWIGSA-N 600.884 8.970 5 1 KKBF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+](=O)[O-] 299822669 OTQIVPSVUOXWRB-UHFFFAOYSA-N 500.918 5.529 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1)C(C)C 586919625 GWXYQHJWXUBNPH-CLGREUKDSA-N 737.882 9.382 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586950306 UIJWISCLBUBERI-UHFFFAOYSA-N 661.648 6.084 5 1 KKBF O=[N+]([O-])c1cccc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c12 587113806 UHQOHJGRUMJBCR-UHFFFAOYSA-N 575.370 6.792 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200524 GPAWZKPEANVMRW-FQEVSTJZSA-N 518.573 6.983 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530933 WYYFWDXWETVQEP-WBCKFURZSA-N 692.676 6.977 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587839018 FQKGPCBUFGYPBB-SHACYNPGSA-N 565.417 5.205 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1cc(OCCCN)ccc1-4 962643247 PWDMVQSZSTZMNZ-QGSYYBFSSA-N 754.887 7.579 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@]3(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1 963049082 UYICDZUTHKEKSY-WJOKGBTCSA-N 558.082 5.407 5 1 KKBF CN(C)c1ccc([N+](=O)[O-])cc1[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963085903 IBRGYDVOLSLUBG-OIDHKYIRSA-N 583.688 7.054 5 1 KKBF C[C@@]1(c2ccc(I)c(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217378 PQYBEVIKKHNVCH-XYFQYJLHSA-N 789.457 7.356 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cccc(Br)c2)(c2cccc(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220996 JJAUJAPCDZFBRC-AJCPBJRWSA-N 782.575 8.247 5 1 KKBF O=C(O)CCCC[C@]1(c2ccc(Cl)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231009 JMMSAQFJUHQLHW-IVUOSGLUSA-N 716.099 7.011 5 1 KKBF CC(C)NC[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242342 YGEPFKYAHWXUKD-WHMAPKLYSA-N 652.660 5.711 5 1 KKBF CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(COC(=O)Nc4ccc([N+](=O)[O-])cc4)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@@H](C)C(=O)O)O3)O2)O1 1857619960 NJMLIZWWBWIZCS-APZGUCIESA-N 835.001 6.438 5 1 KKBF COc1cc2c(c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)c(OC)c5CC[N@@+]4(C)[O-])cc3)c1OC)C[C@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C 1857750133 RWMIQCXURDOSFP-OCSJXIBWSA-N 742.866 7.084 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356706610 NDQJOTBVTPZBKX-KXQOOQHDSA-N 554.903 11.967 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 2356729923 RZEVGLVRLUDYEA-RJGNRBDYSA-N 600.884 8.970 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2482857 UOOXMMRRWJDUMW-UHFFFAOYSA-N 535.837 6.538 5 1 KKBF C[C@H](NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4207955 IUTPYFKLCHUQNH-XGHFZOJJSA-N 511.893 5.085 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c(-c3ccc(OCCCCCOc4ccc(-c5nc6cc([N+](=O)[O-])ccc6[nH]5)cc4)cc3)nc2c1 29044399 WHTZQCRKQTWJEZ-UHFFFAOYSA-N 578.585 7.218 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(CC)Cc3ccccc3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105165153 QBIOEPWKFWLMAK-UHFFFAOYSA-N 555.635 5.776 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 105175813 UZGAGGIOHQQGJI-XKEWOQQVSA-N 534.060 6.160 5 1 KKBF O=C(O)C1(C(=O)O)C23c4c5c6c7c8c9c%10c%11c%12c%13c=%10c%10c%14c%15c(c-5c2c2c%15c5c%15c=2c2c%16c%17c(c%18c%19c(c7c4=%18)c4c8c%11c7c4c4c%19c%17c8c%11c%16c%15c%15c%16c5c%14c%13c%16c5c%12c7c(c84)c5c%11%15)C213)[C@@]%101C(C(=O)O)(C(=O)O)[C@]691 150555326 ZHAOMBHNQWTLEH-SSGGMBQGSA-N 924.750 11.863 5 1 KKBF Nc1cc(C(=O)Nc2cc(NC(=O)c3ccccc3)cc(C(=O)NCCNC(=O)c3cc(NC(=O)c4ccccc4)cc(NC(=O)c4cc(N)cc([N+](=O)[O-])c4)c3)c2)cc([N+](=O)[O-])c1 150618222 LOVPXTXOYPAOCI-UHFFFAOYSA-N 864.832 5.836 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(N)c(Cl)c3)cc2[N+](=O)[O-])CC1 165415177 SZGVKZVZARHZQT-UHFFFAOYSA-N 876.908 8.687 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)cc1 587001009 DLKXCJGIIZEDEY-XVNBXDOJSA-N 560.364 6.926 5 1 KKBF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587044638 JVJZPJBZMCZIFG-UHFFFAOYSA-N 577.376 6.836 5 1 KKBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(Br)cc([N+](=O)[O-])c4[nH]2)cn3C2CC2)C1 587172807 NAFWAZMCCLHEOD-CQSZACIVSA-N 555.408 5.007 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(O)nc(S)nc4[nH]3)c-2cc1F 587173032 RCDGONWFCZODLL-UHFFFAOYSA-N 730.757 6.781 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c-2cc1F 587173054 SJCKKGWLFNXCRE-UHFFFAOYSA-N 785.133 8.410 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729737 IALYJVWMBWBJIR-RZFZLAGVSA-N 519.342 5.847 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587748887 BJRYFPDDEBURTK-MQNRADLISA-N 507.363 5.973 5 1 KKBF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(Cc3cc(OC)c(OC)cc3[N+](=O)[O-])c3ncc(-c4ccc(Cl)cc4)cc23)c1F 914431266 JMMXKBJIBAVJSU-UHFFFAOYSA-N 685.105 6.991 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(COc2ccccc2[N+](=O)[O-])o1 962995937 PPKILVJNWAHJKP-WJOKGBTCSA-N 591.016 6.185 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(OC(F)(F)F)cc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239307 PHUMKGZXBHPCBN-BDYUSTAISA-N 699.978 7.110 5 1 KKBF Cc1cccnc1[C@]1(c2ccc(Cl)cc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241474 UDIUOWYVVLHOAZ-WLFXDIPCSA-N 741.540 7.771 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O 2356623377 GBFUJSDSAPGLBF-HXTIEDFBSA-N 600.884 8.467 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@@H]1O)[C@]35O 2356739453 BISRILWSOYMFQC-MYAUPPGWSA-N 905.057 6.179 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@H]21)c1ccc2cc3ccccc3cc2c1 2356870494 XSBFRQQHVNCHAL-FQRAVIEASA-N 760.160 10.991 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4154426 TYYDFXMZTXDKRI-XNMGPUDCSA-N 538.000 5.496 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 27548028 GVEAYVLWDAFXET-QVPXWUOXSA-N 572.875 6.111 5 1 KKBF COC(=O)CSc1cc([N+](=O)[O-])sc1C1C(C(=O)OCc2ccccc2)=C(C)NC(C)=C1C(=O)OCc1ccccc1 49757021 BKRBDYHJIRKZRI-UHFFFAOYSA-N 608.694 5.643 5 1 KKBF COC(=O)c1ccc(COc2ccc(/C=C3\SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)cc2OC)cc1 53230619 PMOFUGPNDRLXEL-OYKKKHCWSA-N 534.546 5.206 5 1 KKBF Cc1c2cc[n+](CCNC(=O)C[C@@]3(C)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2c(C)c2c1[nH]c1ccccc12 66252721 JEOMUHOVHCBIPW-LFVCEORASA-O 600.827 8.153 5 1 KKBF COCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163897 XEBQNRHLVWRJNO-UHFFFAOYSA-N 502.383 6.207 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3cccs3)C2)cc1 82185540 MRLXZUPQDPDFMP-XMMPIXPASA-N 641.709 5.522 5 1 KKBF COc1c(O)cc2cc(OC)c3c(-c4c(O)c(OC)c(OC)c5c4cc(OC)c4cc(O)ccc45)c(O)ccc3c2c1OC 85936506 FAEKSGIHDACYAU-UHFFFAOYSA-N 598.604 6.840 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)CCC1 95636063 OBKAGPREMGURQY-GEWAIPMNSA-N 532.856 12.162 5 1 KKBF in-vitro Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2[N+](=O)[O-])cc1F 103222229 YQQARPOYTULJIX-HSZRJFAPSA-N 511.579 5.039 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 105163409 BYLAPYYCSCOKQG-XPHONNTDSA-N 527.669 6.505 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(OC(F)(F)F)c3)ncc2-c2nc3ccccc3s2)c1 105191073 XQZKICNDFCHANU-UHFFFAOYSA-N 523.496 6.839 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627442 KTARIDOWCJPBFD-MKMIAMCDSA-O 791.084 11.626 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169718687 SQEOIKNCNRHYGE-ZQWAWDFXSA-N 607.755 5.507 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CC[C@@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O)C(=O)O 238730976 LLMLROWZNRMKPX-USVGNRCPSA-N 639.797 6.966 5 1 KKBF COc1cc(Cc2c(-c3ccc(OC)c(OC)c3)c3cc(OC)c(OC)c(OC)c3c3cc4cc(OC)c(=O)cc-4oc23)cc(OC)c1 238755831 HABHXQUESPWDIZ-UHFFFAOYSA-N 652.696 7.378 5 1 KKBF COc1ccc(C)cc1N1C(=O)[C@@H]2ON(Cc3ccc(CC(N)=O)cc3)[C@@H](c3c4ccccc4c(Cl)c4ccccc34)[C@H]2C1=O 299816195 SXJXYJHWTUANAW-PNIVXLCQSA-N 620.105 6.038 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(I)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037000 CTPWIJYCGHEPKT-UHFFFAOYSA-N 530.372 6.504 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587217941 FWKZNOKULRVIHX-NRFANRHFSA-N 511.582 5.749 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2c3cccnc3c3ncccc3c2[nH]1)OCc1ccccc1 587219051 BLONGIQBZLSKSV-ACHIHNKUSA-N 677.765 5.541 5 1 KKBF CCOC(=O)c1cccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1 963139820 LJZURLXRUZOVPP-MGBGTMOVSA-N 581.625 5.361 5 1 KKBF COCCOc1cc2c(cc1[C@@H]1c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)OCO2 963211054 AFNWDFYBMJVEAY-SUYBVONHSA-N 699.625 5.312 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)(c2c(Cl)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211457 BXAVSVVQTFRWSW-CZZIKKGSSA-N 860.874 8.949 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H]([C@@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231763 YNRMIYZJOGAJCJ-NGNJBNCFSA-N 692.656 6.936 5 1 KKBF COc1cc2c3c(c(=O)oc2c(C2OCCCO2)c1O[C@H](C)c1ccc(C(=O)OCC[Si](C)(C)C)cc1[N+](=O)[O-])CN(C)CC3 1857583297 WSPKDRFQSGLTLO-LJQANCHMSA-N 640.762 5.768 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C)[C@@](C)(O)C1 2356504462 SCJRNAKKXUSBHB-PHIHEMQCSA-N 642.921 9.049 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055455 MHIWPCKPTGAMGU-GGAORHGYSA-N 558.772 5.148 5 1 KKBF CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1-c1ccccc1C)C(=O)O 26012552 LQAKOQWYSFLBMK-NDEPHWFRSA-N 574.655 6.483 5 1 KKBF CN(C[C@@](C)(CCN1CC[C@@H]2[C@@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 28119217 VVBADJZHQGVACD-TUTZNEALSA-N 620.772 5.296 5 1 KKBF O[C@@H](CNC1CCCCC1)COc1ccc(C(c2ccc(OC[C@@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529176 JOALWWNFUFOTTQ-UWXQCODUSA-N 686.937 8.497 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)cc1 28868399 JHUPLBIKBMNTMN-HHHXNRCGSA-N 584.604 5.832 5 1 KKBF COc1cc(-c2cc3c(cc2C)C(=O)Nc2cc(CC(=O)Nc4ccc(N5CCOCC5)cc4)ccc2N3)ccc1[N+](=O)[O-] 42967205 UOXGORCNPCKCAX-UHFFFAOYSA-N 593.640 5.906 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c34)OC2(C)C)cc1 44281702 OJRGSEAGEBUUQI-HTUJHRPHSA-N 565.622 5.692 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)N1CCCCC1 73196896 SBXBQRYZOXPPSA-ATAXOEMKSA-N 501.688 5.210 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85561288 FDDWZRUXIMATBC-WHMDNIGFSA-O 857.187 13.129 5 1 KKBF endogenous,in-man Cc1cc(O)c2c(=O)c3c(O)c(Cl)c(O)c4c5c(O)c(Cl)c(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 85916874 LSIBZKFIGHWSFC-UHFFFAOYSA-N 573.340 6.388 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@H]1O[C@@]1(C)CCC=C(C)C 86021107 KAOPTJGOSUTKJR-ANFGTHBRSA-N 552.887 12.149 5 1 KKBF endogenous,in-man CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C 95616093 NAPFNQVXEMRWMJ-LSLOANPCSA-N 803.095 5.114 5 1 KKBF O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@@H](c2cccc([N+](=O)[O-])c2)C1 150590695 GIIIAQKGEXSOHH-HHHXNRCGSA-N 657.472 5.835 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCc6ccccc6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165366784 IKZNTYJRVNBPQW-UHFFFAOYSA-N 952.018 10.718 5 1 KKBF COC(=O)[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1 255200112 BKMRAQCMMBTVDL-KGXRFAHPSA-N 630.822 7.065 5 1 KKBF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2)cc1 586931364 RZIRIBQBORTYDE-UHFFFAOYSA-N 501.362 5.034 5 1 KKBF Cc1cc2[nH]c([C@@H](Cc3ccc(OCc4c(Cl)cccc4Cl)cc3)NC(=O)OC(C)(C)C)nc2cc1[N+](=O)[O-] 587046329 GBSLOZKTBMDVHY-XMMPIXPASA-N 571.461 7.474 5 1 KKBF Cc1cc(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587058138 DQXQVQMYQLZLIQ-UHFFFAOYSA-N 511.767 5.964 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587109136 YJQSAHUNVFOBQE-RUZDIDTESA-N 649.603 6.390 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587261447 BSNVCQBXSOPSHL-OAHLLOKOSA-N 505.483 5.401 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)[C@@H]1c1ccc(F)cc1 587342922 QREOCHFBFUOCGC-UHSQPCAPSA-N 510.477 5.241 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 587618317 NRUAAYNRYZJSMV-BVAGGSTKSA-N 573.564 6.672 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)cc(Br)c3)c(C)c2c1 587619993 NIQLNWKJWNNANM-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CN(Cc3ccccc3)C(=O)OC(C)(C)C)c2c1 587620801 GPZKOFDCOUIUBS-UHFFFAOYSA-N 580.663 6.131 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(N3C(=O)c4ccccc4C3=O)c2c1 587621527 WRERZGKEOSNZFK-UHFFFAOYSA-N 568.567 5.353 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587721351 PKRNYUPIJDXEAF-QKVFXAPYSA-N 516.333 5.899 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587724234 GHWBZGNZHFPJSC-SAHAZLINSA-N 503.299 5.624 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830506 CRHUJBGHBZHYSI-SAUQAEGZSA-N 628.497 8.324 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2ccc(F)c(Cl)c2)(c2c(Cl)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217871 DEUGBGPZLVEMGP-NXVGIJDASA-N 807.014 9.445 5 1 KKBF C[C@]1(c2ccc(OCCCC(=O)O)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226734 PWUCTKSRQVOWAF-IVUOSGLUSA-N 697.653 5.976 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227495 QBUVTWORAXDXHX-VHRGECNRSA-N 719.634 6.598 5 1 KKBF CC(C)(C)[Si](C)(C)n1ccc2cc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cnc21 963227537 QDRXASHJTRPBPO-XDFJSJKPSA-N 735.826 7.761 5 1 KKBF CN1CCN(Cc2cccc([C@@]3(c4ccc(F)c(F)c4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)CC1 963241489 UMGZQDGJZSMLDX-HQLCZOSHSA-N 805.791 6.787 5 1 KKBF CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@H]1c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 72153234 MZJHSCUYBWXIDY-BQXSUFNCSA-N 667.784 7.841 5 3 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 4075521 UNMFOORHSOJRTB-UPVQGACJSA-N 562.932 5.621 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@H](c3ccccc3)C2)cc1 5579443 CHEUPGZLJYVLCW-MHZLTWQESA-N 540.601 5.696 5 1 KKBF CO[C@H](COCCCCCCCCCC[C@H](O)c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 13602624 QJQUHKJNZZIVDW-FTJBHMTQSA-O 518.652 5.102 5 1 KKBF C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)NCC1(c2ccccn2)CCCCC1 26578164 JCTVJEOJKGTAMS-PMERELPUSA-N 554.651 5.612 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])c(OC)c1 26579129 BTYBILKFYYEYRM-VQPGRYLNSA-N 638.765 6.440 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCCCC1 27859565 DLJCALNFPPXEID-UHFFFAOYSA-O 510.720 7.644 5 1 KKBF CCCCCCn1cncc1[C@H]1O[C@@H](C(C)(C)Oc2ccc(C)cc2[N+](=O)[O-])OC[C@H]1C/C=C\CCC(=O)O 36242161 COOJSXJHFBIVLU-CZWRYMPDSA-N 543.661 6.379 5 1 KKBF CC1(C)C(/C=C/C(Br)=C/C=C2/N(CCC[N+](C)(C)C)c3ccccc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccccc21 95559541 BKJZDNOIHUGHMK-UHFFFAOYSA-N 634.771 7.772 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3nc(c4c(=O)n(C)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 150553567 BJDDJEBBIBCQGZ-LNBJVWSJSA-N 693.889 7.901 5 1 KKBF CC[C@@H]1N=C(C)/C(=C(/O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 150601600 NBAFBKNUOJECSA-MAAKTSAOSA-N 655.579 8.446 5 1 KKBF C[C@]1(CNCc2ccccc2)C[C@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Cc1ccc(O)cc1 299814051 UAOSXJFTICMPKG-YTJVXDHFSA-N 563.698 6.555 5 1 KKBF COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(C)cc34)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 299830732 PIZUWTWFZXUFDP-SZYVSPPHSA-N 548.624 5.025 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1 586932951 GQUMJJHBZRMOAL-GDLZYMKVSA-N 667.748 5.642 5 1 KKBF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 586943702 FOVQQBLYPQCSRB-UHFFFAOYSA-N 533.053 5.481 5 1 KKBF COc1ccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947770 FGFVMJAKJPIMMM-UHFFFAOYSA-N 582.230 5.473 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1OC 587239522 RCAKJAPQKYLOHJ-UHFFFAOYSA-N 570.989 7.170 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(CC(=O)c2ccc5c(c2O1)CCCC5)C4)[C@@H](CCC(=O)OC)[C@@H]3C 587528432 ZMSVQWHRXXMHAA-GDYGGBGNSA-N 720.914 10.051 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(-c3cccc(F)c3)c2c1 587619914 MEYGXKQPCUCBDY-UHFFFAOYSA-N 586.428 7.665 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCc1c(C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619928 MGZXKGKUCNSRTF-NRAUZEMASA-N 659.771 9.812 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587694848 IIVFLTWKDIGVCD-FIKIJFGZSA-N 523.790 5.335 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069843 BSSVUIBSWFPFAZ-DUUGRMQQSA-N 857.226 11.139 5 1 KKBF in-vitro Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962770804 TZYVCZQBCJHNEL-ZUKKLESISA-N 662.577 5.810 5 1 KKBF Cc1cnc([C@@]2(C)c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 963087765 BMWNLDAKVIVRCS-HJIQQCSTSA-N 569.661 6.865 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCSc2ccc(Cl)cc2)(c2ccc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222004 KDTIMZLCBYWYGJ-HQLCZOSHSA-N 802.261 9.702 5 1 KKBF O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1 1857535237 WATFIXDFJSLNNE-UHFFFAOYSA-N 526.372 5.865 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857537714 SNZMPFNYAZMZKW-UHFFFAOYSA-N 584.625 5.787 5 1 KKBF CC[C@@H]1O[C@H](OCO[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](O)[C@H]1O 2356384389 IEWIINOOECZYQQ-AHKHHUMASA-N 745.054 9.539 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158659720 KMRIOXRDVDDQGM-GWRSVMHXSA-N 817.000 7.954 5 3 KKBF Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742589 SBFZQSOXHKJLJS-LOSJGSFVSA-N 574.486 6.177 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 27880805 ICPPVEDRGDADTQ-BGCGHYIASA-O 548.722 6.588 5 1 KKBF COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 28120189 SUIMARUJTPHLCU-UHFFFAOYSA-O 605.851 5.944 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135432 XAWBNVWLBQSXFK-WOJBJXKFSA-N 503.603 5.366 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCCCOC(=O)CC[N@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253690670 NHSFCICSTMONGY-RGJSPREFSA-N 821.109 8.680 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 255224256 KWOZSBGNAHVCKG-CIDPGWQMSA-N 889.235 13.481 5 1 KKBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1C(F)(F)F)C2 473132407 RWRLZXMZMXIEDI-INIZCTEOSA-N 503.355 5.354 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012286 WZEBCTKAGHJSQF-SMHQJORMSA-N 563.055 6.289 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)cc5[nH]4)c3n2)cnn1C 587128979 GWMWQYUBKWLMNJ-UHFFFAOYSA-N 687.663 7.162 5 1 KKBF Cc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1C 587172715 LLMDJFWQJKIHIO-UHFFFAOYSA-N 708.769 8.613 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2OC)c([N+](=O)[O-])c1 587534348 ZDTZOPDWMURAEJ-MUUNZHRXSA-N 580.659 6.012 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O 587746300 MIGHZBMGOULVCQ-QMTYFTJSSA-N 529.406 5.734 5 1 KKBF Cc1c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587750812 JQLUPESSJXIDLO-PVPMGCCUSA-N 508.391 6.431 5 1 KKBF O=[N+]([O-])c1cc([C@@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)ccc1OCc1ccc(Cl)c(Cl)c1 962626170 GJZNZXBMJCNCSI-OOWIMERYSA-N 560.481 7.317 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C[C@H]3CN(c4ccccc4)CCN31)[C@H](c1ccc([N+](=O)[O-])cc1)CC2 962645690 XYPLLUOIAYPTMW-SVFJEUMRSA-N 561.682 6.333 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2cc(-c3ccc([N+](=O)[O-])cc3)no2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033545 HEJLZVNMXLCTRX-XLJNKUFUSA-N 623.568 6.878 5 1 KKBF CCOC(=O)CCCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 1857567746 GGEKMXWCBAWKNU-UHFFFAOYSA-N 564.675 7.246 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)C[C@@H]3c3ccc(Cl)cc3)n2)cc1 1857583388 DZPYLEZODIGLPL-MUUNZHRXSA-N 544.080 7.718 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2 1857629763 ZJHGUDAOUWWULU-URLMMPGGSA-N 672.745 7.713 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C[C@@H](O)C=C(C)C 2356706273 AIVAPTUQTJANQX-FAIXQHPJSA-N 552.887 11.909 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCC(C)C 2356718554 YVAXHWBPVRRIEV-YPLNFDOZSA-N 831.144 11.400 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2482719 XSEJAESQKFOCPO-UHFFFAOYSA-N 544.322 6.064 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153516 WEPPLGRNYIRLTM-IAPPQJPRSA-N 545.592 5.428 5 1 KKBF CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(COC(C)C)ccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3 28819564 RUKLNRDHXJTBOD-OAQYLSRUSA-N 525.649 5.618 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccccc3)C2)cc1 82186036 RFTVRRQJUSNBAK-MHZLTWQESA-N 635.680 5.461 5 1 KKBF CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc([N+](=O)[O-])c2)n1 96273045 HQXLJEBXFZNYOC-UHFFFAOYSA-N 522.569 6.409 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105164602 IFEXZVSSINEUTF-UHFFFAOYSA-N 549.553 6.734 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 169356199 WXYXOLOYHINIBZ-PIBRWHIOSA-O 797.963 6.121 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c(O)c3c(=O)c4c(OC)c5c(cc4oc23)OCO5)cc1OC 205698220 TXTZYOBQBDRAOJ-QFIPXVFZSA-N 588.565 5.309 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(/C=C/C(=O)O)c3C)c3c4nc(cc5[nH]c(cc1n2)c(C)c5C=C)C(C)=C4C(=O)[C@H]3C(=O)OC 238764329 AHCXJDYFYHMUMC-CXEXGIGHSA-N 586.648 6.559 5 1 KKBF C[N@@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253780507 MRILNLAGSIYBMM-LWBFQTTGSA-N 699.036 10.342 5 1 KKBF CCN(CC)CCC[C@H](C)Nc1cc(Cl)cc2nc3c4ccccc4n(CCN4CCCC4)c3cc12 299871371 YHAYHZIXMISXOG-QFIPXVFZSA-N 506.138 7.014 5 1 KKBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1OC(F)(F)F)C2 473128612 CVOTVPXAXMCGEK-INIZCTEOSA-N 519.354 5.233 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(C)C 586920274 MCECJOUOSAWRNK-IBZVRCADSA-N 694.810 8.502 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 587000485 KTJQNHZRGIYEMA-HDCGTBNNSA-N 776.736 9.234 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc([N+](=O)[O-])ccc21 587575281 IOZQELVSGAWMSB-RDGATRHJSA-N 502.479 5.741 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587830260 CJGOLBPZVSEQBO-MHIDJAMMSA-N 702.579 9.961 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)cc2OC)c([N+](=O)[O-])c1 962647616 VXGNKMVWMBPOJH-WJVKJDHCSA-N 642.778 6.263 5 1 KKBF O=[N+]([O-])c1cc([C@@H]2NCCc3cccc(-c4ccccc4)c32)ccc1SCc1cccc(C(F)(F)F)c1 962666318 JPUFRSFPOWDDSU-NDEPHWFRSA-N 520.576 7.808 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 963187777 SZGNVOKQHAUKCX-AVRDEDQJSA-N 545.728 6.465 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963193326 JMEDSPXGNDWKPX-UZNNEEJFSA-N 694.741 6.595 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc3occ(Br)c3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233730 KKUNZTRAPPQYQW-LITSAYRRSA-N 700.454 7.067 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356462071 DWXWYZRWDWRGBJ-CYAOVYSGSA-N 586.901 9.600 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356620950 JVPASJUYZJKFHY-IZBQCXFTSA-N 600.884 8.489 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C 2356668920 GYZWNQLEQAGWGD-MAZIBIHTSA-N 568.886 10.547 5 1 KKBF CO[C@@H](C(=O)O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 2356872566 COERGQLNLZNYLZ-YFXFWNCGSA-N 920.885 6.167 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(Br)cc3nc12 26404498 BNIKVBQJLBJKIU-UHFFFAOYSA-N 713.474 7.486 5 1 KKBF CCCCCC(=O)N1CCN([C@H](C(=O)N[C@H](C(C)C)P(=O)(Oc2ccc(SC)cc2)Oc2ccc(SC)cc2)c2ccc([N+](=O)[O-])cc2)CC1 72122200 YNHKYDYRHAMNFY-GIWKVKTRSA-N 742.901 8.254 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148663 YAHMXHCRFSJXLS-ZWKOTPCHSA-N 503.559 5.043 5 1 KKBF CC(C)(C)c1ccc(CNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82163578 VNXMNRBSLYKVFK-UHFFFAOYSA-N 521.646 7.752 5 1 KKBF O=C(N[C@@H](COCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104967580 YKABHJJRCUMJKG-QHCPKHFHSA-N 534.638 5.040 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625705 WJPRDRIKAUVCAO-VQKGBTERSA-N 716.780 6.174 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC 164117452 CWQDWLHNNMMUHQ-UHFFFAOYSA-N 653.644 6.223 5 1 KKBF COc1c(O)cc2oc3c(Cc4cc([C@H]5C[C@@H]6CC[C@@]5(C)C6(C)C)c(O)c([C@@H]5C[C@H]6CC[C@]5(C)C6(C)C)c4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 299863830 LQEZXZWNCKXHGR-XNGVBTENSA-N 789.066 12.245 5 1 KKBF Cc1nc2ccc(O)c3c2c(c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 586987888 UKOPROHMXWBTLO-VIZCGCQYSA-N 556.530 5.918 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cccc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587107380 JLZVFOURTSIIIA-SANMLTNESA-N 572.543 7.312 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cncc([N+](=O)[O-])c2[nH]1 587200670 OGLKJQMGAQUVKW-SANMLTNESA-N 600.676 6.483 5 1 KKBF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587505844 VTRFHDUVLTUMNF-QFIPXVFZSA-N 526.387 5.504 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3c([N+](=O)[O-])ccc(F)c3F)c2c1 587620150 PYIFDCVYORXAFG-UHFFFAOYSA-N 518.454 5.047 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(COc2ccc([N+](=O)[O-])c(C)c2)c1 587865761 IABFBEGJFGGMOZ-UHFFFAOYSA-N 525.483 6.452 5 1 KKBF COc1cccc2cc3c(nc12)[C@]1(CC(C)(C)CC(Nc2cccc([N+](=O)[O-])c2)=C1I)NCC3 963047399 PFISADPAYJJKGW-AREMUKBSSA-N 570.431 6.071 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@@H]1c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 963092701 LERMOTXUCQJBFX-NWFICIJOSA-N 710.786 9.360 5 1 KKBF C[C@]1(c2c[nH]c(C(=O)NC3CCCCCC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222155 KKZCMAINMXVPGV-PLGUFQJHSA-N 723.739 6.513 5 1 KKBF Cc1ccnc([C@@]2(c3ccc(C(C)C)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230158 WNRAVAOVPCKWQJ-QQLMSYFVSA-N 714.731 7.588 5 1 KKBF Cc1cccc([C@@]2(CCc3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239294 OZIUKVUZKLAHJK-OMGNGIFRSA-N 699.716 7.654 5 1 KKBF CC(C)Oc1ccc([C@]2(C3CCNCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240625 RHIQJYPNINYTGF-AJCPBJRWSA-N 722.751 6.499 5 1 KKBF C[C@@]1(c2ccc(F)c(F)c2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242191 XLTATVKICGMLLO-NRUKRWIHSA-N 649.534 6.150 5 1 KKBF O=[N+]([O-])c1cccc(-n2cc(CN(Cc3cn(-c4cccc([N+](=O)[O-])c4)nn3)c3ccc4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c3)nn2)c1 1911584905 UDMQONGUQSYPOA-UHFFFAOYSA-N 737.687 7.427 5 1 KKBF CC(C=CC=C(C)CCC(=O)[C@@]1(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC(=O)[C@]1(C)C[C@H](O)CC1(C)C 2356739360 UGCDJESIWOSLNA-VWAYNFHMSA-N 604.916 9.513 5 1 KKBF CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1 72127713 ZWSBPBRSSRUOLU-UHFFFAOYSA-N 669.760 5.088 5 3 KKBF Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 3934448 LJPHTAJZQWQDMB-RPBOFIJWSA-N 540.041 5.524 5 1 KKBF O=C(O)c1cn(C2CC2)c2cc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O 44387253 QSSSDSOSSAGUGM-NDEPHWFRSA-N 559.022 5.508 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 49898526 OJOPMWWLWGHMGV-UHFFFAOYSA-P 702.936 9.248 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 85589063 PWCBSNVQOHXBDW-SXZOZBTCSA-O 807.127 12.240 5 1 KKBF in-vitro O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 96914517 RKDQIBMAGUOATB-UHFFFAOYSA-N 557.209 5.830 5 1 KKBF CCCCOCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961372 CCUDTBYKNXTTBB-JOCHJYFZSA-N 556.710 5.073 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCC[C@@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@@H]5[C@@H]4[C@@H]3[C@H]12)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627584 ZYSMCDLVOGTSMX-MJWHZDNFSA-O 787.096 9.538 5 1 KKBF CN(C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 299868121 QXCGEAKTAPVTEY-JIAKNCRUSA-N 576.653 5.310 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586909794 MVUPXSFUWJATSH-CCOCNZBTSA-N 636.789 6.267 5 1 KKBF O=C(O)c1cc2[nH]c(CSCc3cccc(OC(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587124457 XSIAWXFSAMIRKW-UHFFFAOYSA-N 592.551 7.177 5 1 KKBF O=C(N[C@@]1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237478 XHIMTZUENIXBKO-LHEWISCISA-N 587.683 7.778 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238436 ITWFTIZENUMLRS-UHFFFAOYSA-N 520.545 6.816 5 1 KKBF Cc1ccc(OCc2cccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)c2)c([N+](=O)[O-])c1 587655730 AANJJIPWQDHBCF-UHFFFAOYSA-N 527.483 5.826 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587678297 KGOVTSVCMCAPAL-WIUDPPPLSA-N 568.241 5.444 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cccc([N+](=O)[O-])c1 587745563 HWTICGNNVYOSKD-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587746157 JLYQWAQYRXYOHP-MYUZEXMDSA-N 535.417 5.876 5 1 KKBF O=C([C@@H]1Cc2ccccc2[C@]2(N1)c1ccccc1CC[C@@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl)C(F)(F)F 962766479 OIFACSWJIRYEEK-RZTXVSJASA-N 535.349 6.521 5 1 KKBF C[C@]1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963090252 ILOXTRWURHABFS-VYQNARHWSA-N 743.281 8.789 5 1 KKBF O=C(Nc1ccc(Cl)cc1[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 963219195 HDXQGZOYPGJWBB-KLWPGCLOSA-N 817.232 8.728 5 1 KKBF COc1ccc(-c2c[nH]nc2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227585 CVWVIIGYFTXQDP-IZEXYCQBSA-N 677.626 5.957 5 1 KKBF C[C@]1(c2cc(N3CCC(O)CC3)ccc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242900 YRRPOEQXYHMAIQ-WOGQQFDQSA-N 709.712 5.276 5 1 KKBF C[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN(Cc2ccc([N+](=O)[O-])cc2)[C@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12 95568885 HRLHOXFUNVQKMN-ZFVSXBJNSA-N 523.652 7.592 5 3 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4204767 YWANBPZXLNMLRP-XCZPVHLTSA-N 568.026 5.505 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215029 VJLHTDQPCBFRSL-FTJBHMTQSA-N 509.603 5.951 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4320515 OUTNIDKNNTXTGI-UHFFFAOYSA-N 565.554 5.453 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CC2CCNCC2)cc1 27642915 HWPSUHHVDHSIFZ-JJNGWGCYSA-N 528.487 7.081 5 1 KKBF Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@H](C)[C@H](C)C6=O)c(O)cc(O)c3c(O)c2c(=O)c1C 27853669 OXYDHUNPMSPUCC-GXSJLCMTSA-N 544.512 5.217 5 1 KKBF biogenic COc1ccc2c(c1)c1c3cnccc3ccc1n2CCN1CCC(C2CCN(CCn3c4ccc(OC)cc4c4c5cnccc5ccc43)CC2)CC1 27882756 RMKPSOBESJEBKD-UHFFFAOYSA-N 716.930 9.140 5 1 KKBF CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1sc3ccccc3n12 101148339 YSWDIZRVFBZRAV-VWLOTQADSA-N 570.627 5.292 5 1 KKBF CO[C@@H](CCOCCCCCCCCCCCCc1cccc([125I])c1)CO[P@](=O)(O)OCC[N+](C)(C)C 150623193 OSMOSINLZUBKNG-UHXLXNSISA-O 654.604 6.996 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC 164071660 OSVVZQCPEVBRCU-UHFFFAOYSA-N 652.704 6.778 5 1 KKBF C[C@@H]1Cc2c(c(O)c3c(=O)cc4oc5c6c(c(O)c7c(=O)cc8oc2c3c4c8c57)[C@@H](C)O[C@H](C)C6)[C@@H](C)O1 238744876 CSTSSBIBMKPVTI-DDHJBXDOSA-N 512.514 5.690 5 1 KKBF O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccccc2[N+](=O)[O-])nc(Cc2ccc(F)cc2)n1 473115519 UBTLVKWUUAFFQU-UHFFFAOYSA-N 503.489 6.708 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1)C(C)C 586921676 UCDQMENLGWZMNB-BIVPZCDPSA-N 735.906 10.592 5 1 KKBF O=[N+]([O-])c1cc(/C=C\c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1Cl 587047165 CZRQATXUTCLVOA-UITAMQMPSA-N 522.892 6.115 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587150781 TZQYARKGLYVEFS-MRXNPFEDSA-N 581.531 5.639 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587239332 VYNKPQJYQLZCTK-UHFFFAOYSA-N 540.963 7.161 5 1 KKBF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587532891 PQCGAHOQFFYJLN-VWLOTQADSA-N 523.563 5.265 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCc3ccc(Br)cc3)c(C)c2c1 587617192 BSNCZZKILHNKIL-UHFFFAOYSA-N 544.427 5.742 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c([C@@H](C(=O)O)c3ccc(Cl)cc3)c2c1 587618023 MCFKSTCQMQDQOV-VWLOTQADSA-N 592.029 6.422 5 1 KKBF CCO[C@@H](C)c1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2N)cc1 587621072 MZOKUGSCPIHJDV-HNNXBMFYSA-N 510.572 5.232 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Br)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 653793854 GDZFFEYPLGBCSG-SMCANUKXSA-N 598.497 7.979 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C\CCCCC 685933190 YWVSCSFOXQDMHS-LIJYJKFZSA-O 855.171 12.905 5 1 KKBF endogenous,in-man O=[N+]([O-])c1cccc([C@]2(c3cncc4ccccc34)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962635546 IKAXHJCBHSFBRX-CYTLCNBWSA-N 512.613 6.182 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(Cl)nc2)(c2cccc([N+](=O)[O-])c2)N1 963180730 NTNKKFCQRYVCLE-GHTZIAJQSA-N 512.271 5.206 5 1 KKBF C[C@@]1([C@@H]2CC2(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228279 RGARYRSROZXHLT-RXYILKCJSA-N 595.511 5.339 5 1 KKBF C[C@H](c1ccc(Cl)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857592932 LOJUEUSOLVANFN-MRXNPFEDSA-N 567.033 6.681 5 1 KKBF C[C@@H]1c2c(O)cc(O)c3c(=O)cc4oc5cccc(O)c5c(c-4c23)[C@@H]1[C@H](C)CC(=O)c1c(O)cccc1O 2356507404 VAEKBQWUOBSWFP-HEWAKGLMSA-N 512.514 5.689 5 1 KKBF C[C@@H]1O[C@H](C)[C@@H]2O[C@]3(O)c4c5c(c(O)c6c7c5c5c8c(c(O)c1c2c48)C(=O)C(Cl)(Cl)[C@]5(O)O[C@@H]7[C@H](C)O[C@@H]6C)C(=O)C3(Cl)Cl 2356699356 PBAGQHQCPOBVIA-ROANEYHJSA-N 684.308 5.537 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc([N+](=O)[O-])cc1 82148984 IJSYJINTAIMKSF-UHFFFAOYSA-N 525.565 5.363 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562537 AHJIOIOFNHUXKJ-GXAHKNHCSA-O 785.121 12.132 5 1 KKBF endogenous,in-man COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)O)cc(C)cc6c(=O)c5c(O)c4c3OC)c1)C[C@H](C)OC2=O 95576059 GBFOEXMORHPKOK-LBPRGKRZSA-N 572.522 5.008 5 1 KKBF COc1ccc(CCN2[C@@H]3CC[C@@H]2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)C3)cc1OC 101237372 KQGTYMOGWVSLAQ-ARMFNRFLSA-N 561.635 5.124 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C 102192014 BIPAHAFBQLWRMC-PPMCSIJSSA-N 568.886 10.259 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NC3CCCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190442 FYHGOIULXBASND-UHFFFAOYSA-N 526.449 7.894 5 1 KKBF CC(=O)c1ccc(N2CCN(CCCCN3C(=O)[C@H]4[C@@H](C3=O)[C@@]3(c5ccccc5)C(=O)[C@@]4(c4ccccc4)c4c3c3ccccc3c3ccccc43)CC2)cc1 150558559 NADOEALZDPMNAQ-JVVSXGDCSA-N 737.900 7.568 5 1 KKBF CC(C)CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)CCC(C)C 195905642 SWCZPLSYIQCKHS-JHYZPVKISA-N 803.932 6.007 5 1 KKBF CC(C)=CCC[C@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586901353 HBBQONCIJJTULI-IURYZCHZSA-N 628.945 11.810 5 1 KKBF COc1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995748 NSOXSVJXTHPHIC-UHFFFAOYSA-N 576.201 5.689 5 1 KKBF O=C(O)c1cc2nc(-c3ccc4ccc(Cl)c(Cl)c4n3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587082695 BVCJDPZEVCLSPB-UHFFFAOYSA-N 568.372 7.367 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc1-2 587109409 JDMGFAFCVMJWNI-UHFFFAOYSA-N 563.475 5.004 5 1 KKBF Ic1ccc(I)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1 587178538 FLNYYAYFDUCCLS-UHFFFAOYSA-N 546.149 6.746 5 1 KKBF CC(C)[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)N(C)C(=O)OC(C)(C)C 587197321 FFISXZOVSATWOB-HHHXNRCGSA-N 557.603 6.409 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342553 OCDYHQDOMPOUTM-DITALETJSA-N 567.569 7.537 5 1 KKBF CCCCc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617706 JDUOGJZWGCONAX-UHFFFAOYSA-N 558.454 6.658 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)c2c1 587618814 WDJMUHLSHDUQGT-UHFFFAOYSA-N 602.883 8.180 5 1 KKBF CCc1c(-c2ccc(Br)c(C)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619329 RWDPBCRZRNDZSJ-UHFFFAOYSA-N 544.427 6.186 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)c(=O)c3ccccc23)c(O)c1 587662700 OLMFLCSGOBDGJK-UHFFFAOYSA-N 635.808 9.736 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587664092 WSLYROAYRXIUNQ-UHFFFAOYSA-N 528.609 5.967 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587748345 UQXZLBAYOFHWGQ-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1[C@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962404982 OGZPINJQUIYFNO-AKGWNBJDSA-N 632.629 5.998 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4C34C(c3ccccc3)=c3c(c5ccccc5c5ccccc35)=C4c3ccccc3)c(O)c2C(=O)O1 962936643 OOAQMCVXANNHPB-XILKZKBSSA-N 768.265 7.912 5 1 KKBF COc1ccc([C@]2(Cc3ccc(Cl)cc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963243027 YYXACBIZRXLQPO-XPNCQOHCSA-N 770.578 8.271 5 1 KKBF CCCN(CCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCC)CCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772605262 OQEHSHLMNAPCEQ-JSOSNVBQSA-N 724.980 7.401 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356448245 VQRDXSHBTRAWGW-WKTYYWCXSA-N 610.923 10.315 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 2356819686 FEDXRDHEGRVWPM-FVAKTVKYSA-N 608.695 6.093 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@@]56CCC[C@@]4(C[C@H](O)[C@@H]5C[C@H](O)[C@]4(CC[C@H](CCc5ccc7cc8ccccc8cc7c5)C4)C6)[C@@H]3C[C@@H]3CCC[C@@]2(O)[C@H]31 2356849697 PLUQTIJTQLHSNB-DNNAIVJJSA-N 742.101 9.938 5 1 KKBF CCC[C@@]1(CCc2ccccc2)CC(=O)[C@H]([C@@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 36139864 RRUVDHFXWPFJTA-MZMMNKLXSA-N 607.729 6.224 5 1 KKBF CCCC[C@@H](Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)O 53298804 CCDHGQMCZJIGRS-JOCHJYFZSA-N 556.597 5.272 5 1 KKBF C[C@@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 73352165 IARQFFMHMODHMK-QHCPKHFHSA-N 555.587 7.229 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 82150227 PJOIBAJBONZECA-UHFFFAOYSA-N 511.582 5.377 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc([N+](=O)[O-])cc1 82150260 GKFMJSCUHNVLQK-UHFFFAOYSA-N 511.582 5.377 5 1 KKBF COc1cc2c(c3oc4ccccc4/c(=N\O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82156407 OMCVPGKULQGQIO-XKTAJSAJSA-N 717.768 5.795 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3nc(C)c(C)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82163767 LNEFILCNXPOIMF-UHFFFAOYSA-N 505.600 5.488 5 1 KKBF Cc1oc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 82174879 MEJFUBHIAQGSJF-UHFFFAOYSA-N 511.969 6.990 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85589017 HZGAVPNEGHQJID-OJXLPAICSA-O 781.089 11.684 5 1 KKBF in-vitro COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc1Cl 95582965 IBZAZAVOPNBHIR-UHFFFAOYSA-N 567.023 6.087 5 1 KKBF CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2[C@@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O 100793320 SCMLRESZJCKCTC-VWEDRDCMSA-N 615.777 6.161 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105136480 LTBJSWVFLLFSDU-UHFFFAOYSA-N 627.746 5.448 5 1 KKBF CCCC[C@@H]1[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@]68c9c5c4c(c-%14c9[C@H]%15[C@H]%18[C@@]%206C[N+](C)(C)[C@@H]8CCCC)[C@H]2[C@@H]%13%10)[C@@]73C[N+]1(C)C 253673655 AGEJMTLSUFCHJY-VJQHIMJMSA-N 983.186 15.719 5 1 KKBF Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)[C@@H](N)Cc5c[nH]cn5)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299868499 ROCQFOKXGDHVTN-QNGWXLTQSA-N 811.954 9.302 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1 587054904 DDIJLKSELCCSSG-KXBFYZLASA-N 550.446 7.096 5 1 KKBF COc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587239013 RMEIGOHGJMXRKC-UHFFFAOYSA-N 506.518 6.508 5 1 KKBF O=C(Nc1cccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587243698 KFHDDNONGAPIRB-UHFFFAOYSA-N 699.719 8.797 5 1 KKBF O=Cc1cc([N+](=O)[O-])ccc1OCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587269944 UJQFKRLYVLDJAD-UHFFFAOYSA-N 502.380 5.273 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C(F)(F)F)c3)c(C)c2c1 587619128 BIFZOXKMIIAMDW-UHFFFAOYSA-N 505.474 5.880 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OCC(F)F)cc3)c(C)c2c1 587620272 TZOSBOZIFNVLOD-UHFFFAOYSA-N 517.510 5.505 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587748889 BJRYFPDDEBURTK-SGANQWHYSA-N 507.363 5.973 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)c4ncccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1[N+](=O)[O-] 962400728 GTPVGUHPSNPVOQ-FXBDCZLJSA-N 668.706 7.074 5 1 KKBF C[C@]1(c2c(Br)cccc2S(C)(=O)=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213845 IBQDAOIBNDHENX-OGVWKLGRSA-N 752.552 5.899 5 1 KKBF C[C@@]1(Cn2ccc(=O)c3ccccc32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242161 WNLFRSPQCQYZRP-RHBXAEEVSA-N 676.638 5.699 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCN(c3ccccc3Br)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242175 WTGGGNSJAOIABN-IPZQJPLYSA-N 715.513 6.337 5 1 KKBF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3)ncc2[N+](=O)[O-])c1 1772601122 AAILMKXKVXJRLD-UHFFFAOYSA-N 575.607 5.114 5 1 KKBF CCCCCCN(CCCCCC)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCCCCC)CCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772619200 HIGJSIWHYOQVDX-OCQXTOTRSA-N 893.304 12.082 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3[C@@H](C)OCCCCCC 1857536825 OLIGOFNGCKCBCJ-AREMUKBSSA-N 664.847 9.519 5 1 KKBF CC=C1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 2356718359 SFKCKJXMIAKQMY-SPUAJTKNSA-N 887.219 13.390 5 1 KKBF CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1 28823786 UDZCVHOUMWMGBP-UWVJOHFNSA-N 589.461 7.027 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556968 QXPGEDBVJUZDLW-WKOATJLPSA-O 779.073 11.460 5 1 KKBF endogenous,in-man Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587116377 FIYYABLTEPCAQM-UHFFFAOYSA-N 554.868 5.918 5 1 KKBF CCCc1c(O)ccc2c1O[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]3CCCCN3C)c3ccccc13)CC2=O 587472907 WRSAMGIGUVHMLL-DHYKOVJISA-N 679.555 7.206 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@@]61Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612384 UPOXXJMANTYRAM-RWESQFFUSA-N 732.653 6.800 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccc(Cl)cc3)c(CCc3ccccc3)c2c1 587618456 QQRRRGWQVPGCIP-UHFFFAOYSA-N 576.074 6.915 5 1 KKBF CN1C(=O)C[C@@H]2CN[C@@](CCCCC3OCC(C)(C)CO3)(c3cc4ccccc4c4ccccc34)c3cccc1c32 963020018 FYAPLIWDBATWGR-BWXVZPLGSA-N 548.727 7.249 5 1 KKBF CC(=O)Oc1cccc([C@@]2(c3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963216571 BWKSOOOXGOUTNH-XPNCQOHCSA-N 750.116 7.340 5 1 KKBF O=C(O)C[C@@H]1CCc2occc2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963216680 CCTIGZGMSADOJB-LSTCCFBBSA-N 669.599 5.343 5 1 KKBF CN1C(=O)C[C@@]2(c3ccc(I)cc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963224893 NAZFZLWBFHGLQB-NDOVKIIASA-N 776.496 5.684 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)CCO)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@+](C)(CCO)CC3 1772605190 CCADKWHCTNBQGS-SPPIYBCTSA-N 712.884 6.177 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706702 QLXWCCHBGNMCPE-CRDWDMSXSA-N 699.029 10.595 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@]1(C)O 2356706767 SKUYMQDJUIKEAR-YTPZNRNTSA-N 586.901 9.598 5 1 KKBF CC(C)(C)NC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(C[C@H]1CC[C@@H]([C@@H]2CC[C@H](CO)O2)O1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 96022971 RGJKNWAFVIEEHZ-DSSMMGBBSA-N 660.724 5.356 5 3 KKBF CCCCNC(=O)[C@@H](C1CCCCC1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023034 LFGHUEDFJXWXOR-MPQUPPDSSA-N 718.896 5.714 5 3 KKBF CCCCC1(CCCC)[C@H](O)[C@H](c2cccc([N+](=O)[O-])c2)c2cc(N(C)C)ccc2S(=O)(=O)N1Cc1ccccc1 27194994 NVTFLQBWZMNINT-FIRIVFDPSA-N 579.763 6.477 5 1 KKBF CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1 28897009 IGMGEOGGDQRFJT-UHFFFAOYSA-N 524.780 5.088 5 1 KKBF c1ccc2c(c1)nc(NCCCNCCCNc1nc3ccccc3c3[nH]c4ccccc4c13)c1c3ccccc3[nH]c21 49756281 WGFVPIYJJMOGEI-UHFFFAOYSA-N 563.709 7.946 5 1 KKBF CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O 82175081 ONSAOTSFIQXERJ-HHHXNRCGSA-N 695.732 5.565 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562928 MBNBTHAPKOZJAN-MXPHVBCMSA-O 857.187 13.129 5 1 KKBF endogenous,in-man C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 105175979 UXIIDBLEEYAKKC-GJYSDZNHSA-N 553.585 6.483 5 1 KKBF CCCCO[C@@H](C)c1c(C)c2cc3nc(c4c(=O)n(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(=O)c5c(C)c(cc6nc(cc1[nH]2)[C@@H](C)[C@@H]6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 150563888 YFPFTXXXXRXZQD-VIXOMMGKSA-N 879.943 11.146 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714282 UKISAADYUGUMGQ-XNMGPUDCSA-N 553.686 6.697 5 1 KKBF CC[C@H]1CCCC[N@@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3CC)ccc1-2 253694643 UXGPPDHCFWEFPK-ODIIMQSZSA-P 574.810 6.373 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC3Cc4ccccc4C3)c2)c(OCc2ccccc2)c1 299852227 PBQPPRROVGFBQY-UHFFFAOYSA-N 538.556 5.759 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(F)cc(Br)c2[nH]1 586948680 KKRODWGWNBXEAS-UHFFFAOYSA-N 505.325 5.149 5 1 KKBF O=C1C[C@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587531093 FNYAKCHUZCHWMA-HSZRJFAPSA-N 510.409 7.094 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(Cl)cc3Cl)c2c1 587618194 ONDLLQNEBLGDSC-UHFFFAOYSA-N 588.347 6.442 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587683184 OCRVDXYKSBDNOU-VGDKGRGNSA-N 513.578 5.175 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587747783 PZZVNNXOQWMKAJ-MQNRADLISA-N 515.379 6.016 5 1 KKBF CCN1CCN(CCCCOc2cc3oc4cc(OCCCCN5CCN(CC)CC5)c(OC)c(CC=C(C)C)c4c(=O)c3c(O)c2CC=C(C)C)CC1 653779490 AMVXIFGUMNKNBX-UHFFFAOYSA-N 747.034 7.271 5 1 KKBF CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221291 XFPOWCSIKQAICM-FAOMPSFFSA-N 710.696 6.776 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc(F)c(F)c(F)c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228982 GBTLHQYPUWFCFG-WLFXDIPCSA-N 729.595 7.317 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795420 FFQNWLLIVFOMGG-XIFFEERXSA-N 579.584 5.792 5 1 KKBF CCCCNC[C@H](O)COc1cc(OCCc2cccc(Cl)c2)c2c(=O)c3cccc(OC)c3oc2c1 1772613644 CSBXYXIRHDBQBW-NRFANRHFSA-N 526.029 5.359 5 1 KKBF C[C@H](c1ccc(F)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857578414 MQQQFHBLDHJXGZ-MRXNPFEDSA-N 550.578 6.166 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356566471 IFYMEZNJCAQUME-XUHMDZHKSA-N 584.885 9.759 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CO 2356706867 WCOVBOMHPCOREG-ZESVVUHVSA-N 570.902 10.795 5 1 KKBF CCNc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1[N+](=O)[O-] 13528664 YUNJGRGJSUPMCE-UHFFFAOYSA-N 513.558 5.116 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559009 ASBDJSRXIBNAIL-BIUYZDPKSA-O 805.111 12.016 5 1 KKBF endogenous,in-man COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 95574051 YLSHZCYYNSMGRL-CDSHQWRTSA-N 507.613 6.575 5 1 KKBF COc1cc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 98082585 OYVMVWTTYWDUAM-SANMLTNESA-N 605.449 5.282 5 1 KKBF COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 150619538 NJEVEUSTIXXWMI-UHFFFAOYSA-N 987.702 9.089 5 1 KKBF CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCc4ccc5c(c4)CO[C@@]5(CCCN(C)C)c4ccc(F)cc4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 169351373 NEVFWHLXCFNVPG-DTSDQNDWSA-O 983.262 8.519 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587009584 ABFGUXZYSRTRRR-JRXORCGPSA-N 505.956 5.101 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3CCCN3Cc3ccc(Cl)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587076621 NREGZOQCWJSRAZ-HHHXNRCGSA-N 566.013 6.835 5 1 KKBF Cc1onc(-c2nc3cc(Br)c(C(F)(F)F)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080805 YLPMDYPEHIVQTG-UHFFFAOYSA-N 505.638 5.114 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(Oc6ccc([N+](=O)[O-])cc6)cc5)nc4c3)cc2)CC1 587271999 MZLNBZMNOYKJKI-UHFFFAOYSA-N 562.630 5.930 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(CCc3ccc(Br)cc3)c2c1 587617393 FADYOFDGMWBMJY-UHFFFAOYSA-N 606.498 7.100 5 1 KKBF COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1c(Cl)ccc(F)c1Cl 587620674 XPCQZALTHBEZLY-UHFFFAOYSA-N 596.376 5.349 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc2ccc3cccc4ccc1c2c34 963000481 WYCAIMDTZFSBGF-PSXMRANNSA-N 574.076 8.002 5 1 KKBF Cc1nc(-c2cccc(F)c2)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211205 BJZAKBXNPNLQDM-CZZIKKGSSA-N 710.696 7.304 5 1 KKBF CC(=O)CSc1nc(SC[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2nc(N3CCCC3)ncc12 963236546 MNNXZEMPVQGZFQ-WZLIKJJVSA-N 852.908 6.491 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241610 WGWWSFDDNJKLJJ-DVXKPFRVSA-N 781.105 8.127 5 1 KKBF COc1cc2c3c(c4ccc(OC(=O)c5cccc6nnsc56)cc4c2cc1OC)CN1CCCC[C@H]1C3 1772632057 YHMOWCVRXAMFOP-KRWDZBQOSA-N 525.630 6.145 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCc1nc2ccccc2n1Cc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2 1772652623 CBMABQNYBHFBTR-UHFFFAOYSA-N 587.612 5.973 5 1 KKBF O=C(O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1[N+](=O)[O-] 1857655010 XUZFSEFSJCNZAW-CQJMVLFOSA-N 512.474 5.460 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4045689 BTJZGXCQQXGJDJ-AZGAKELHSA-N 571.417 5.147 5 1 KKBF COc1cccc(CCNc2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1OC 82163726 QBPJVCVBYWNPPF-UHFFFAOYSA-N 513.579 6.000 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3ccccc3)c2cc1OC 105125849 ZVDXBNYUGOQMCB-UHFFFAOYSA-N 584.677 5.229 5 1 KKBF Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1 150420955 ALKLXRRVNQVRTM-UHFFFAOYSA-N 625.139 5.917 5 1 KKBF O[C@H](C[C@H]1CCCCN1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 169337848 RUQOKFCHDQIVCV-BDJLRTHQSA-N 511.198 8.191 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 198239286 CSGHHZFLWSFLLV-UHFFFAOYSA-N 931.984 9.654 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CC=C(C)C)C(C)(C)O 263614731 SIIXXJKJAAFPDO-LSKKCUFJSA-N 618.990 13.267 5 1 KKBF in-vitro CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(C)C 586920543 MRTHDLYCYOFEEL-CTIKIASWSA-N 759.679 8.956 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Cl 586947790 AFCIBNILLBEYEU-UHFFFAOYSA-N 594.878 6.552 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c-2cc1F 587171719 ASLSHUYEWXPIJQ-UHFFFAOYSA-N 760.704 8.318 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c(OC)c1 587574347 FMUIHASRVYJAPF-LBNVMWSVSA-N 543.484 5.591 5 1 KKBF C[C@]1(c2ccc(-n3cc([N+](=O)[O-])nn3)cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962476058 PWPOKHWIDCVQFQ-CPBHLAHYSA-N 602.607 5.094 5 1 KKBF COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC(F)F 963241615 WHEWSUAOGJTZNM-CUBQBAPOSA-N 677.569 6.168 5 1 KKBF COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(Br)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC 1857537786 MUGHUMXTJAWMRD-UHFFFAOYSA-N 529.410 6.089 5 1 KKBF O=c1ccc2cnc3ccc(-c4ccc(N5CCOCC5)nc4)cc3c2n1-c1cccc(C(F)(F)F)c1 1857548681 DAEKKTHXIZGXQO-UHFFFAOYSA-N 502.496 5.456 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@H](O)CC2(C)C)[C@](C)(O)C1 2356504460 SCJRNAKKXUSBHB-CJZLJUOFSA-N 642.921 9.049 5 1 KKBF Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2C(=O)c2ccccc2)cc1 26579843 ALGWFMPFNMPAQJ-KNTRCKAVSA-N 585.616 7.227 5 1 KKBF O=[N+]([O-])c1ccc(CN(CCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1 27639630 HBWLGXCUQGWCGR-UHFFFAOYSA-N 632.165 6.217 5 1 KKBF O=C1C[C@@H]2OCC=C3C[N+]4(Cc5ccc(-c6ccccc6)cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 43911357 WAQFJNKEGRGXNP-RLYXXHHQSA-N 501.650 5.475 5 1 KKBF O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)[C@H](c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 71316035 WSTDCOSCNXFALQ-LJAQVGFWSA-N 555.034 5.981 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1 73156818 CUHHKRVQQVBABE-MHCCUNAPSA-N 500.663 5.395 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82148337 NSOYEKYFMFPCBT-UHFFFAOYSA-N 533.629 5.424 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85562963 ULZTUOADIOKOKC-YULNPZPOSA-O 891.289 14.581 5 1 KKBF endogenous,in-man CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165393512 GZTLWGJQUKCSBU-UHFFFAOYSA-N 915.985 10.417 5 1 KKBF O=[N+]([O-])c1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169356297 FWQAOOIYXMZHQQ-VMVHLLGMSA-N 857.024 7.513 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@H]3S[C@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 195480770 XVTUKPZGODDSDY-YDRPKEJFSA-N 914.969 10.800 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(O)cc(OC)c3c(O)c4c(=O)cc(C)oc4cc13)c(O)c1c(=O)cc(C)oc12 199631645 DVUVUICLWFSXBI-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586921267 QMSAJGUATRHFSP-HUESYALOSA-N 849.833 9.559 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(C)C 586922682 WUBSGULKKVFEHN-PTUDZPHGSA-N 698.773 8.333 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)ccc1Cl 586949379 TYKRPHSUPXTVPW-UHFFFAOYSA-N 572.224 6.017 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c3cc(Br)ccc3n2)c1 587003276 QICJLCNBPGOQMC-FNORWQNLSA-N 710.540 9.002 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c(OC)c1 587219666 PENQRJBSPDLHFE-VZUYHUTRSA-N 713.794 8.884 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)O 587257639 MYJWFFSWHWNCJX-QQJLFOBASA-N 878.073 7.544 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4c(O)cc(CO)c5c6c(C)cc(O)c7c(=O)c8c(O)cc(O)c9c%10c(O)cc(O)c1c%10c(c45)c(c76)c89)[C@@H](C2)C3=O 587449910 KCWPRTHARCYLIR-RQPTYKHJSA-N 680.621 5.889 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587605900 FLSGMVZLKXMPMF-QLWXXVCSSA-N 632.647 5.979 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)c3)c(=O)c3ccccc23)c(O)c1 587665114 MFZJOVRRKXFSJL-UHFFFAOYSA-N 564.598 5.791 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587696635 QGXHHUWNRAGHMH-OZAJXLCCSA-N 535.797 6.361 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cc1[N+](=O)[O-] 587748868 WUTBCGKZRKKTAI-SGANQWHYSA-N 512.379 5.855 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 587960037 NRFXHDVCMNIKNF-UUQHCRCUSA-N 504.722 9.514 5 1 KKBF O=c1c(-c2cccc(C(F)(F)F)c2)coc2c1c(O)cc1occ(-c3cccc(C(F)(F)F)c3)c(=O)c12 653870726 LYWBKDCRXOSDRY-UHFFFAOYSA-N 518.365 6.977 5 1 KKBF COc1cccc([C@]2(c3ccccc3CN3CCOCC3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963014736 JVIYUMXKXYHPGI-HPJJWIKHSA-N 650.779 5.967 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2nc(N3CCNCC3)sc2Br)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213275 GTDCJMOMFILPEC-UDNBHOFDSA-N 819.569 5.904 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccsc2)(c2ccccc2C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224291 MLBQYURWSRJREV-YTWZBVJHSA-N 731.661 7.841 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccc2ccccc2c1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C 963840807 BRXNCOFVJBWYFR-GERKYKROSA-N 633.705 6.874 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C)CO 2356506824 KWCKOZSJPUPNQQ-BEAALGTASA-N 584.885 9.376 5 1 KKBF COc1ccc(CCNC(=O)Cc2ccc(OCc3ccccc3)c(OC)c2[N+](=O)[O-])cc1OCc1ccccc1 8385253 WQYVBJJRTIHPBH-UHFFFAOYSA-N 556.615 5.671 5 3 KKBF O=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 66263740 JDTJGNDYISLTRP-UHFFFAOYSA-N 525.366 6.959 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174867 ARQAPNIPBLQIMY-UHFFFAOYSA-N 501.587 6.411 5 1 KKBF c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1c2c2c3c4c3c5c6c4c7c8c5c9c%10c6c%11c%12c1c1c2c3c4c5c61 87515584 ICKDBJSKNOTKDQ-UHFFFAOYSA-N 666.738 15.698 5 1 KKBF in-vitro C=C/C=C/CCCCCCCCCC(=O)O[C@H](COC(=O)C/C=C/C=C)CO[P@](=O)(O)OCC[N+](C)(C)C 102188617 PCVXFMVFELOBDV-OJWHMCDOSA-O 558.673 5.667 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O)C(C)(C)C[C@H](O)C1 102192304 WDDWAHBJFHEOHV-PNZNGZNDSA-N 570.902 10.938 5 1 KKBF in-vitro CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Br)cc2[N+](=O)[O-])CC1 165280567 WSURVZMJBWPPEV-UHFFFAOYSA-N 906.344 9.214 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@]53C1)[C@@H]%11[C@H]7%10)[C@H]%12[C@@H]9%16)c48 169354284 RBQIUJLLUISZIU-ANAWUHQGSA-N 796.823 14.225 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@H]3[C@@H]4[C@H]4O[C@H]3c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 254051351 RWHDALCENIBPKK-KMORAFRGSA-N 704.772 5.467 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 299818589 WXYXOLOYHINIBZ-CNFFODNRSA-O 797.963 6.121 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@@H]%13[C@@]%114C[N+](C)(C)C[C@@]%104C=9[C@@H]8[C@@H]7C5=C6[C@@]23C1 377806639 GIMJQUGFAHIIBH-LFBOWRDESA-N 870.970 12.602 5 1 KKBF CC1(C)[C@H](/C=C(\Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587069587 DPHPUYLLJBRQMA-MNVLAESZSA-N 611.481 8.518 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cccc([N+](=O)[O-])c1O2 587511068 CWWUPXYWRHYGSQ-PMERELPUSA-N 534.609 5.887 5 1 KKBF CCOC(=O)c1c(-c2ccc(F)c(F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619518 IXRDSORKOJXGAY-UHFFFAOYSA-N 531.493 5.007 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587746069 IWOHYPVTUNALTJ-SGANQWHYSA-N 515.379 6.016 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747136 MGEXLGQCCYPHDD-MQNRADLISA-N 513.407 7.210 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1c[nH]c3ccc([N+](=O)[O-])cc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671086 IEDSFNSINATOGW-MHZLTWQESA-N 539.510 6.074 5 1 KKBF C[C@@]1(c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963089921 ROJNTVCYVCDMBW-QWOOXDRHSA-N 633.542 7.924 5 1 KKBF COc1cccc(C2=C[C@@]3(c4c(OC)cc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1 963229317 UPJFCVGUWPUDJD-QGDVVULKSA-N 787.734 7.172 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(F)cc(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239184 OHYVIVBOUNWYCX-BDYUSTAISA-N 617.517 5.837 5 1 KKBF Cc1cccc2c1[C@H](c1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963833610 XUKPCMUPKYWRPG-CLOONOSVSA-N 525.989 6.073 5 1 KKBF Cc1cccc2c1[C@@](c1ccc([N+](=O)[O-])cc1)(c1ncc(C(F)(F)F)cc1N1CCN(C)CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963856243 VJHBOPGZVIMXGH-NYFMKLKXSA-N 669.701 5.997 5 1 KKBF O=C(Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)OCc1ccccc1 1857570613 FDBSYXHNSUWYTL-UHFFFAOYSA-N 566.539 7.368 5 1 KKBF COc1cc2c(=Nc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c[nH]c2cc1OCCCN(C)Cc1ccccc1 1857620746 XZSLQILWDCENBN-UHFFFAOYSA-N 541.435 6.525 5 1 KKBF Cc1ccc2c(=O)c3cccc(CC(=O)OCCCCOc4c5c(cc6c(=O)c7ccccc7oc46)CCC(C)(C)O5)c3oc2c1C 1857630162 KNYPNPOBXVBWNP-UHFFFAOYSA-N 632.709 7.871 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 773532 OGRYPFCEYSBWIO-UHFFFAOYSA-N 537.500 5.020 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 29123712 OAHKIPKYPDUCHG-HSZRJFAPSA-N 577.609 5.791 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)[C@@H](c2ccccc2)C2CCCCC2)[C@H]1c1cccc([N+](=O)[O-])c1 38357560 TWNAUTMQNPBBFJ-XIUCIEDOSA-N 561.679 6.640 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)[C@]5(O)C(=O)CC[C@H]4[C@@H]3C 42806507 BYAAWIHEOPCXLJ-MUXARHIRSA-N 532.644 6.549 5 1 KKBF Cc1ccc(S(=O)(=O)Cc2nc(Nc3cccc(Br)c3)c3cc([N+](=O)[O-])ccc3n2)cc1 45283401 XVGLOTKPAKYRSK-UHFFFAOYSA-N 513.373 5.326 5 1 KKBF O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 49605224 BFQNQZIUOJLWRQ-VZUCSPMQSA-N 548.471 5.487 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c(OC)cc(O)c2c(=O)c3ccc(OC)c(OC)c3[nH]c12 85561942 CSICEUBOWFUIAN-LJQANCHMSA-N 543.572 5.626 5 1 KKBF CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21 95564027 CRDBSWOEWIJYGP-UHFFFAOYSA-N 546.851 7.045 5 1 KKBF O=C(CSc1nnc(-c2ccc3ncccc3c2)n1-c1cccc2ccccc12)Nc1nc2ccc([N+](=O)[O-])cc2s1 103226754 QLZLUKQBCVUPSQ-UHFFFAOYSA-N 589.662 6.884 5 1 KKBF COc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948185 KRXMBCXORRRSRB-UHFFFAOYSA-N 558.457 7.108 5 1 KKBF Nc1ccc(-c2ccc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3c2)cc1N 587037576 KIVYUMNCHRUQDX-UHFFFAOYSA-N 510.604 6.730 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055598 LTMYKIHCWWJODN-JGCGQSQUSA-N 682.516 7.717 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 587576747 PMEUJAZXTOMPNV-QCENPCRXSA-N 537.572 5.326 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(OC(F)F)c3)c(C(=O)c3cccc(OC(F)F)c3)c2c1 587619644 LBASFHAEVOJOOZ-UHFFFAOYSA-N 659.570 6.986 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587736701 BQTPPQNJGJYSAB-JCQPUDPBSA-N 597.222 6.304 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587746380 JRJUIWYXHFBFED-AYLZSAKASA-N 677.483 6.600 5 1 KKBF O=C(COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Nc1ccc(Cl)cc1 963227461 CGQOFDJCIGQZGL-SHUZPENHSA-N 765.131 7.229 5 1 KKBF COc1ccc2c(c1)[C@](CCC1OCCCO1)(c1cc3ccccc3c3ccccc13)N(Cc1ccc(F)cc1)CC2 963300622 FXRWOJKMJKPSRE-DIPNUNPCSA-N 561.697 7.986 5 1 KKBF Cc1cccc2c1[C@@H](c1cc([N+](=O)[O-])ccc1N1CCCCC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862952 KXJQPTULTHHHDY-QFQXNSOFSA-N 509.603 5.619 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772626345 FKXWXYXUWSNWMO-UHFFFAOYSA-N 590.057 6.224 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@H](C)C(=O)CCC1(C)C 2356455236 LKHTYVDWRPTSBR-OXPNQDLOSA-N 596.940 11.183 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356552017 ZVKXPPXCNUMUOR-YCELEXSZSA-N 600.884 8.718 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356625393 LQRQZOJVMFJJLX-JVXLJZRISA-N 715.028 9.565 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(Cl)c5ccccc5nc34)cc2)cc1OC 26481216 AJLYPSMFMUMDLW-UHFFFAOYSA-N 570.089 6.864 5 1 KKBF COc1cc(OC)c2[nH]c3c(C(=O)Nc4ccc(CCN(C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(=O)c2c1 26493321 PRMRHQJNNWQMNF-UHFFFAOYSA-N 581.669 5.643 5 1 KKBF CC(/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CO)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO 86021166 JEVVKJMRZMXFBT-BONGSULASA-N 568.886 10.883 5 1 KKBF endogenous,in-man c1cc2cc3ccc4cc5ccc6cc7ccc8cc9ccc%10cc%11ccc%12cc1c1cc%12c%11cc%10c9cc8c7cc6c5cc4c3cc21 100074226 TYPKKLUFDMGLAC-UHFFFAOYSA-N 600.720 13.838 5 1 KKBF in-vitro COc1ccc(C)cc1N1C(=O)[C@H]2ON(Cc3ccc(CC(N)=O)cc3)[C@@H](c3c4ccccc4c(Cl)c4ccccc34)[C@@H]2C1=O 102963419 SXJXYJHWTUANAW-XLDNGHKCSA-N 620.105 6.038 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104961557 SSDNHKHFFUZONM-MUUNZHRXSA-N 615.781 5.531 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 165237258 MWVJXHVMBZIHOT-UHFFFAOYSA-N 911.478 9.334 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c3cc(Br)ccc3n2)c1 587004264 VNZVFSSQYCVJGM-SQFISAMPSA-N 556.463 9.026 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3csc(-c4ccc(Br)s4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587018308 YKLSQINZSRHGNZ-UHFFFAOYSA-N 630.501 7.383 5 1 KKBF CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587034999 RNUSNNWEPKZCMZ-DEOSSOPVSA-N 603.656 7.331 5 1 KKBF O=C(O)c1cc2nc(C(=O)c3c(Cl)ccc(F)c3Cl)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587133552 RVMRLPGWRUHGQA-UHFFFAOYSA-N 563.324 6.522 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(CC(=O)c2cc(C)cc(N)c2O1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587396384 KBQYXKGPXRSJBC-WOIQXDHOSA-N 739.873 8.689 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(-c3ccc(Cl)cc3)c2c1 587619997 NOKAYBIXOZWURQ-UHFFFAOYSA-N 551.983 7.012 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587692654 BKHWSFKTAABHJW-YYUOZPCZSA-N 550.812 5.357 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744685 FDRBPDLKXSZDQD-WHUARKNTSA-N 677.483 6.600 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747109 MAQSNZOFGWTGEQ-DLUDVSRJSA-N 529.362 5.390 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587857777 MZRQLQJDZTVWNR-KPWVOAKYSA-N 575.441 6.789 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 587863603 DQBHTUCNPNPXLV-UHFFFAOYSA-N 564.318 5.572 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)cc2[N+](=O)[O-])cc1 963066487 PGJFJRPXBIOVLZ-CXVLVDDRSA-N 631.638 5.742 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963155309 ZCHIFGKVLJNMPZ-XYFQYJLHSA-N 574.699 6.673 5 1 KKBF CCCCC[C@]1(c2ccnc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219669 HVQTUXUNHDTWFQ-WJVKJDHCSA-N 687.105 7.341 5 1 KKBF COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCC(=O)NCc1ccccc1 963230837 IRPBEWULVUHDNJ-OCZFFWILSA-N 774.739 6.262 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(c3ccccc3)c3cc([N+](=O)[O-])ccc3Cl)nc(Cl)nc21 963929280 ULIBRBVCSFPILL-LJAQVGFWSA-N 575.456 6.682 5 1 KKBF CC(C)(C)c1cnc(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1 1772613289 PMXSFUKEAFKJAQ-UHFFFAOYSA-N 542.431 5.547 5 1 KKBF COc1cc(N[C@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ncccc2c1 49745331 CMOWQJWCOHXEHF-JOCHJYFZSA-N 542.636 6.392 5 1 KKBF COc1cccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O 72125788 RQQKKHRMAHENHL-UHFFFAOYSA-N 578.499 7.663 5 1 KKBF COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3ccc4c(CCN(C)C)cc(OC)c(OC)c4c3cc2OC)cc1OC 85829942 YXNIPWMAQDMNSQ-YTTGMZPUSA-N 710.868 7.721 5 1 KKBF CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Cl)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Cl)cc21 95559354 YLYYYINYOUGNCJ-UHFFFAOYSA-N 624.765 8.356 5 1 KKBF CC[C@H]1CCCC[N@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3CC)ccc1-2 253694658 UXGPPDHCFWEFPK-ULCVPOTPSA-P 574.810 6.373 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 254132238 LHXFPSQJODNWEW-WVXCAHAHSA-N 790.914 6.838 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@H]1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255274416 VYVRZLCAWAYCLN-HPTQLZOGSA-N 602.900 8.809 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299818488 YVXFWAJRXNVOFW-FSHGXTDSSA-O 786.899 5.577 5 1 KKBF Cc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@@H](c3cn(-c4ccccc4)nc3-c3ccc(Cl)c(Cl)c3)C2)cc1 473128341 ZDTVNNDMKIZBAE-SSEXGKCCSA-N 568.464 8.418 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cccc([N+](=O)[O-])c2[nH]1 587000481 KSRSVUKLVATYFZ-BKQHGJDYSA-N 719.637 8.046 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587002781 NPNUILAWMKJXJO-YRNVUSSQSA-N 572.466 8.206 5 1 KKBF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2C1 587032511 XNIWEULCXVWWPA-UHFFFAOYSA-N 609.660 6.867 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042899 OANRXDUVHKWBCB-SANMLTNESA-N 584.009 6.154 5 1 KKBF Cc1nc2c(C)ccc3c2c(c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587098957 VAMUPCLBWVLGEU-POURPWNDSA-N 554.558 6.521 5 1 KKBF O=[N+]([O-])c1cccc(-c2cncc(-c3nc4ccc(S(=O)(=O)Nc5ccc(Cl)cc5)cc4[nH]3)c2)c1 587270668 YDGZEZUAGDQLQC-UHFFFAOYSA-N 505.943 5.654 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587679990 NHPYYAMZPZFMOU-FNODVLLQSA-N 575.232 6.413 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744655 FDRBPDLKXSZDQD-AYLZSAKASA-N 677.483 6.600 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] 587864037 WHXOAKYUGXDHIB-UHFFFAOYSA-N 518.473 5.276 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccc([N+](=O)[O-])c1 962771003 ULZNCUPCEOTLEN-WIOPSUGQSA-N 520.463 5.702 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CCC[C@H]2c1ccc([N+](=O)[O-])cc1 962982451 AMKFJPHCOXTTCQ-QCDSWUKFSA-N 549.023 6.086 5 1 KKBF CN1C(=O)C[C@@H]2CN[C@](C[C@@H](Sc3ccccc3N)c3ccc([N+](=O)[O-])cc3)(c3ccccc3)c3cccc1c32 963038796 ZZWIGLBMBLSKRJ-LMBYCPPDSA-N 550.684 6.398 5 1 KKBF Nc1ccccc1[C@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216932 CLVYXZSJBVCGLD-VVFBEHOQSA-N 664.549 5.857 5 1 KKBF Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222658 ZSUQRQWUVZPWNH-BZKUTMRRSA-N 758.571 7.727 5 1 KKBF C[C@@]1(c2ccc(OCCCC(=O)O)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226735 PWUCTKSRQVOWAF-RHBXAEEVSA-N 697.653 5.976 5 1 KKBF COC(=O)C[C@H]1Oc2ccc(Cl)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@@]21[N+](=O)[O-] 1772572289 UIHDAZMQPHYPQO-QNHDIUOPSA-N 689.946 6.740 5 1 KKBF C/C=C1/C[N@@+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)[C@H]4CC(C)=O)C[C@H]1[C@H]3C(=O)OC 1857640862 BSQNMZGZWKLYAO-MILKSSGFSA-N 729.942 6.468 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@H](O)[C@](C)(O)CCC=C(C)C 2356322603 SAQBOLDBFLXXPW-IOLBBIBUSA-N 572.918 11.328 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356625061 YLUSVJDFTAATNS-PBZLLORPSA-N 600.884 8.970 5 1 KKBF CCCCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H](C(=O)Nc1c(C)cccc1C)C(=O)c1ccc(OC)cc1 206063118 ULTAIUNYUXKGLH-NDEPHWFRSA-N 531.609 5.282 5 3 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4046397 CHUQLXVHVDRSMV-ILBGXUMGSA-N 561.853 6.072 5 1 KKBF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1[N+](=O)[O-] 28758798 MUMXKLICCDXUBY-UMSFTDKQSA-N 569.613 8.341 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 43063106 RWOCHYUTZDPIDH-VWLOTQADSA-N 511.541 6.455 5 1 KKBF O=C(NCc1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1)NCc1cc([N+](=O)[O-])ccc1N1CCc2ccccc2C1 84614918 HSQXPBNDDVCXKM-UHFFFAOYSA-N 592.656 5.628 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556973 CQAZMJNMKVCUQL-PLTOFNHWSA-O 777.057 11.236 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562984 BRIHOSPHJZPEKU-HYHLOKOWSA-O 885.241 13.909 5 1 KKBF endogenous,in-man COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4c(C)cccc4[N+](=O)[O-])o3)C2)cc1OC 103167173 ZBPTXXZEEYDGLB-RUZDIDTESA-N 611.636 7.568 5 1 KKBF CCOc1ccc([C@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 103948491 GUEJURRKZHUURW-QFIPXVFZSA-N 532.622 6.632 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCC1CCCCC1)OCc1ccccc1 104963556 YMYFYAFRSUFGMZ-AREMUKBSSA-N 607.733 5.610 5 1 KKBF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 169304230 DRYDFCTXPZWATR-QNENRRRGSA-N 790.409 9.654 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN)[C@@H](CCC(=O)OC)[C@H]3C 253798425 UXCROWFLSMLALX-BWKNWUBXSA-N 666.823 6.160 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@]34CC[N@+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253896707 OTLPHMQIJSTWNB-KLYAEADMSA-N 961.176 6.669 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 255272235 UVCQMCCIAHQDAF-RCXYORFASA-N 741.154 12.434 5 1 KKBF O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 299839723 SURRECHRWYIHDL-HHHXNRCGSA-N 623.649 7.093 5 1 KKBF O=C(O)c1cc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586884181 OLZOMVURAQMDRN-BKEWBELQSA-N 506.558 6.313 5 1 KKBF CCCCCOc1cc2nc(CNS(=O)(=O)c3ccc(SC)c([N+](=O)[O-])c3)[nH]c2cc1Br 586941392 SNVBDBYGIJIOLJ-UHFFFAOYSA-N 543.465 5.003 5 1 KKBF CCCOc1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587054749 LTPJPFCFOWBUBX-IBGZPJMESA-N 509.788 5.803 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1 587054777 BNCRCMHRTBVULM-SBUREZEXSA-N 548.470 8.306 5 1 KKBF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587057488 XPIASMSOQBILMX-OAHLLOKOSA-N 501.373 7.898 5 1 KKBF C[C@@H](CSc1ccc(F)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587169803 AMLINROHPAAVDY-HNNXBMFYSA-N 540.572 6.880 5 1 KKBF CCC[C@@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199434 GVEITTDGNPPSJB-QHCPKHFHSA-N 515.526 6.101 5 1 KKBF COc1cccc(-c2cc(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)c(F)c3)nc3c2oc2ccccc23)c1 587360197 KXBZBYNGOWXQFT-UHFFFAOYSA-N 520.516 7.950 5 1 KKBF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587574333 FHFQMZRXOIMAKI-JOMNFKBKSA-N 571.538 5.848 5 1 KKBF COc1ccc(C(=O)c2c(C(F)(F)C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587619998 NRADIFNZXOBLOA-UHFFFAOYSA-N 599.490 5.779 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CC3)c([C@@H]3CCCN3C(=O)OC(C)(C)C)c2c1 587621263 SQOOBVQHQPSBGF-FQEVSTJZSA-N 556.641 5.835 5 1 KKBF CC/C(=C\c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(C)cc1 587967996 RDSDDFATYVTBBI-LDADJPATSA-N 516.553 7.104 5 1 KKBF Cc1cccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 962711863 LJGMSJYPLHISFD-HQLCXMBOSA-N 703.746 6.707 5 1 KKBF Cc1ccc([C@@]2(c3ccccc3)c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)cc1[N+](=O)[O-] 962934040 IQMFDXDTWCPGAI-JUXXHLDUSA-N 627.049 5.807 5 1 KKBF O=C(O)c1c2c(n3ccccc13)C(=O)c1ccccc1[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217207 PGFGLXKENPFENJ-JFZQCQCWSA-N 766.675 6.256 5 1 KKBF O=C(O)c1ccc2c(c1)C(=O)c1ccccc1[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240683 RPUBFWBZURNWRP-RUCSKDCOSA-N 727.638 6.004 5 1 KKBF CC[N+](C)(CC)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)C[N+](C)(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772626050 PNDOPDNJHUUPBA-FQLXRVMXSA-O 698.942 6.130 5 1 KKBF CSc1ccc(/C=C/c2ccc3c(c2)c(=NCCN2CCN(C)CC2)c2oc4ccccc4c2n3C)cc1 1857537881 BGNWASTWIZZEJH-PHOIMREBSA-N 522.718 6.118 5 1 KKBF COc1c(OCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857570131 QHLZYKWHQKCZMD-UHFFFAOYSA-N 536.621 6.767 5 1 KKBF CCOc1cc(NC(=O)CCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2 1857744251 JWWHNPOGHQTIHI-UHFFFAOYSA-N 550.637 5.852 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@@H](O)CCC1(C)C 2356661624 JNTVTBGQHNNOKM-PQFYTDCXSA-N 572.918 10.419 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529290 YAWPPIAPUSJCAG-DFABAFTESA-N 622.809 7.739 5 1 KKBF O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1 49783641 LICNTIFELLNVBY-USDTVRPUSA-N 575.602 5.185 5 1 KKBF CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2cccc([N+](=O)[O-])c2)c(=O)c2ccc(C)nc21 64521333 IXDQZUJQGIDLCH-DEOSSOPVSA-N 521.533 5.371 5 1 KKBF CCC[C@]1(CCc2ccccc2)CC(=O)[C@H]([C@@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 70454648 RRUVDHFXWPFJTA-PUCLRWMGSA-N 607.729 6.224 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081096 BLAGFSGLVPBEJU-JOCHJYFZSA-N 507.612 5.573 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82135295 BPWOYVISNYWJCD-MOPGFXCFSA-N 519.602 5.332 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85559203 RJBUKRKXNJFIDS-MXQFTRAWSA-O 807.127 12.240 5 1 KKBF endogenous,in-man CC(/C=C\[C@]12O[C@@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85999899 HSOIPJLINDKQOV-HTVGUEJJSA-N 568.886 11.028 5 1 KKBF endogenous,in-man C[C@H]1[C@@H]2C[C@@H](C[C@H]1NC(=O)c1cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc1-c1ccc([N+](=O)[O-])cc1)C2(C)C 105175356 QJIYHMQPZUHOAF-RVCKSDHMSA-N 531.701 6.335 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4cc(Cl)c(Cl)cc4Cl)o3)C2)cc1OC 150576172 YHYYPQHJVPADKJ-RUZDIDTESA-N 655.947 9.311 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1c(OC)c2cc(Br)ccc2c2ccc(Br)cc12 169337800 NSRXAZJFDWATNC-QHCPKHFHSA-N 537.336 7.462 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]cc(Cl)c5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 218526744 NYBURUHUOUOYMG-UHFFFAOYSA-N 971.021 10.135 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC 253639371 XMYNFFHNGXJUBO-WMNKTNBTSA-N 913.206 9.693 5 1 KKBF COc1c(O)cc2oc3c(Cc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 299871397 YKNAMEWUINUOHQ-UHFFFAOYSA-N 628.806 8.980 5 1 KKBF CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 299885641 VUDRZCHAIYUHDN-QEFZONJVSA-N 553.896 7.212 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012740 YWWIVZFWEWAIHA-CVZLIIMVSA-N 563.055 6.289 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3c(-c4cscn4)nc4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587028946 CIEQHSLKRFQQNP-UHFFFAOYSA-N 585.601 6.366 5 1 KKBF COC(=O)c1ccc(Oc2ccc3nc([C@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c3c2)cc1 587053364 DFIOWTRGKXVRIV-HSZRJFAPSA-N 522.945 5.831 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](Oc3ccc(F)cc3Cl)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587159862 WLUINTMTMHJENG-JGCGQSQUSA-N 606.993 7.806 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCc1ccccc1 587225641 UBYHCVYJCLDUJM-WDYNHAJCSA-N 655.111 5.006 5 1 KKBF CCCCCOc1cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2cc1Br 587263981 ITVFGFIOXABGMZ-YUNKPMOVSA-N 522.356 5.245 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c1)CC2=O 587472704 LCWXKWNTNOGSCS-MUUNZHRXSA-N 501.583 5.282 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(C)c2c1 587620729 ZJKFUCYFBVIDQQ-UHFFFAOYSA-N 505.474 5.880 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCc1ccccc1 587743670 BECCRIZMLVGDIJ-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747629 PBBYUQAPXBOEFK-SXBQZSJRSA-N 529.362 5.390 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587839436 GYEZDWSZISOZRT-HPGBDJQBSA-N 634.524 6.096 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccc(Br)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 653793855 GDZFFEYPLGBCSG-VEEOACQBSA-N 598.497 7.979 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@H](c2coc3ccc([N+](=O)[O-])cc3c2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033438 GUSGGSKLILUXNY-DLFZDVPBSA-N 624.552 6.329 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)c1ccccc1N)CC2 963158956 TZCTWBGVXSFYPI-LJAQVGFWSA-N 509.562 5.649 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2C2(CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC2)N1 963190106 WNGUYJIUEBJNMK-HNNXBMFYSA-N 582.841 5.289 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc(F)cc(F)c2)(c2ccccc2CN2CC=CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216859 CLJNMAHVBBHDEH-JYBRNLSSSA-N 774.733 7.411 5 1 KKBF Cc1nc(C(F)(F)F)ccc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221058 JWZUASJYZHELEH-UKJJDJLKSA-N 678.576 6.455 5 1 KKBF COc1cccc(C2=C[C@]3(c4c(OC)cc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1 963229315 UPJFCVGUWPUDJD-NBZAFUSHSA-N 787.734 7.172 5 1 KKBF O=C1Nc2ccccc2C1(c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccccc1[N+](=O)[O-] 1857632146 YJXXFNNYWKWSGU-UHFFFAOYSA-N 819.878 5.794 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C 2356540765 JRDOTPFGWVUYGC-ITMJCMDYSA-N 604.916 8.361 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356583024 GUHDWRQBJQZYHJ-ITSBUNDGSA-N 955.415 13.870 5 1 KKBF CC=C1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 2356718360 SFKCKJXMIAKQMY-YFXIAVTKSA-N 887.219 13.390 5 1 KKBF CO[C@@H](C(N)=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)c(O)c3OC(C)C)c(O)c2OC(C)C)cc1 2356864948 QUGQHCSHBGAXCK-FXBDCZLJSA-N 935.900 5.273 5 1 KKBF CN(CCCNC(=O)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 2482288 IQRQZKPIBNETRY-UHFFFAOYSA-N 518.501 5.041 5 1 KKBF CN(C)CCNC(=O)c1ccc(NCCCN(C)CCCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4cc23)c2cc3ccccc3nc12 3919892 FUVBAFZHEIHPPW-UHFFFAOYSA-N 727.958 5.908 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCNCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27520295 RSPOEUCVQSNRRK-UHFFFAOYSA-N 634.736 6.151 5 1 KKBF CCN(CC)CCn1nc2c3cccc(OC)c3sc3c(NCCN4C(=O)c5ccccc5C4=O)ccc1c32 29330920 PTWJYTMMEVYRCR-UHFFFAOYSA-N 541.677 5.463 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 49047141 PQAZOSKFSMTNGU-UHFFFAOYSA-N 530.665 6.906 5 1 KKBF O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 72119918 HXLSMKUHFUVNEY-UHFFFAOYSA-N 656.064 8.389 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(SC)cc3)C2)cc1 103171701 PUQBEZLNMTUWRI-RUZDIDTESA-N 502.621 6.805 5 1 KKBF C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(Cc%10ccc%11ccccc%11c%10)CC[C@]%10%11c%12ccccc%12N([C@@H](OC1)[C@@H]([C@@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@@H]8C[C@@H]%119 169358509 XNLNOPNZZFRERA-KYJLDKOOSA-N 867.150 10.003 5 1 KKBF CCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@]34CCN5C/C(=C/C(=O)O)[C@H](C[C@H]53)[C@@H]([C@@H]1O)[C@H]24 238746340 BAOFYTRCQGOFJD-VWIAFJSDSA-O 625.749 5.208 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 238752353 ANVAOWXLWRTKGA-LFPSYWATSA-N 536.888 12.462 5 1 KKBF COc1cccc(-c2cc(C(=O)Nc3ccc(-c4ccc(OC5CCN(C)CC5)cc4)cc3[N+](=O)[O-])ccc2OC)c1 299821249 BZLWRAVNBNOHRC-UHFFFAOYSA-N 567.642 6.671 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048551 XGZQSVWTEFIZAB-WAPJZHGLSA-N 553.914 6.577 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055469 KHTVQVUPOJHDFS-DQEYMECFSA-N 555.849 7.703 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(I)ccc4[nH]3)cc2)nc1C(F)(F)F 587117330 CCEAPDWQKLMNEX-UHFFFAOYSA-N 513.217 5.006 5 1 KKBF Nc1c([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587343085 RPABPZWCSZEYIV-SVEHJYQDSA-N 510.477 6.071 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc4ccccc34)c(C(=O)C(F)(F)F)c2c1 587619525 JGUAAYHCKDWZHC-UHFFFAOYSA-N 569.517 6.451 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962663547 JYQMBLBETCDVEG-LNMMVMNESA-N 553.615 5.232 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962711796 LIEAGGXNNCDALH-CDZUIXILSA-N 680.630 6.820 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@@H]1N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21)c1cccc([N+](=O)[O-])c1 962929788 UDJFEIPORRGLNX-QCENPCRXSA-N 576.561 6.153 5 1 KKBF Cc1ccc([C@@]2(c3cccc4c3NCc3cc([N+](=O)[O-])ccc3O4)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963085652 RGGUVJDJNGHTAU-APPSDKMUSA-N 915.892 10.869 5 1 KKBF CCOc1cc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963109850 PZFGRNZQUGSZDM-BVZFJXPGSA-N 572.387 6.706 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963194265 YABBVKGKAORKIZ-SMCANUKXSA-N 595.608 5.374 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218043 FREUOLUZKQRRKU-BHOKJMNOSA-N 786.588 7.366 5 1 KKBF CC(C)c1ccc(Sc2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)cc1 1857617495 OPYSFCWHPWRRNV-UHFFFAOYSA-N 502.017 6.144 5 1 KKBF CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(=O)c(-c3ccc([N+](=O)[O-])cc3)coc2c1 1857648031 BPSOFVFTQIUJNB-UHFFFAOYSA-N 551.382 8.032 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@@H](O)CCC1(C)C 2356380761 PTEUXLLYOIVZFO-ORIAJCIFSA-N 570.902 10.627 5 1 KKBF CCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc2ccc(O)cc2)c1 2356416341 QCECMESPVLMJSC-UHFFFAOYSA-N 662.955 12.272 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@H]1O 2356651091 BLYISYDKTSMYSK-KTYRPMKOSA-N 743.082 10.874 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356667571 WWXDXMCAUBHMOT-PKDXBGGPSA-N 717.044 9.791 5 1 KKBF COC[C@]1(C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H](O)[C@@H]1O 2356699229 KGVVZROPTQETMM-AWLRMWJJSA-N 745.054 9.192 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075484 SSFRMVPBMLRZGQ-BDYUSTAISA-N 537.016 5.164 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1Cc1ccccc1)CCCN1C(=O)c2ccccc2[C@@H]1Cc1ccccc1 26272782 FOISSSBONMABSW-PIYFIQLCSA-N 701.012 8.359 5 1 KKBF CSc1ccc(C2C(C(=O)Nc3cccc([N+](=O)[O-])c3)=C(C)NC(C)=C2C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 27549816 DXCAFPGUARPJEK-UHFFFAOYSA-N 559.604 5.737 5 1 KKBF CN(CCCOC(=O)c1c2ccccc2cc2ccccc12)CCN(C)CCCOC(=O)c1c2ccccc2cc2ccccc12 28638036 JRQDOTIBLCQSDH-UHFFFAOYSA-N 612.770 7.957 5 1 KKBF c1cc2c3ccc4c5c(ccc(c6ccc7c(c1CN(CCN1CCCCC1)C7)c26)c53)CN(CCN1CCCCC1)C4 28640859 MJWFHISUVPMXGA-UHFFFAOYSA-N 556.798 7.340 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1 53683461 WABCRPSWXFHXDH-QLWXXVCSSA-N 645.734 5.349 5 1 KKBF in-vivo O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 66252438 ZYOOLGOQNLCHJW-UHFFFAOYSA-N 553.376 7.133 5 1 KKBF CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(Cc6ccc(C(=O)O)cc6[N+](=O)[O-])nn5)cc4)cc3)ccc2c1 84740121 KUAFJFYLMCTXAK-UHFFFAOYSA-N 648.701 6.287 5 1 KKBF O=c1c2c(Nc3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2nc(Nc2ccccc2)n1-c1ccccc1 95574408 NYKWVOWGYOGEOV-UHFFFAOYSA-N 515.533 5.967 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)c(Br)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl 98081898 KABRNACGQVFUTJ-UHFFFAOYSA-N 509.544 6.095 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5c(=O)[c-]4C(=O)OC)C(/C=C/C(=O)O)=C3C 100197848 FQKQOFUEEXVNIH-WHWHIXRESA-N 587.656 6.944 5 1 KKBF in-vitro CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CCCOC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165362997 DLDPTIUKWVBKFO-SSEXGKCCSA-N 885.459 9.404 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O 255288103 ZYYNEJWFGGVJQZ-BLYTXXADSA-N 893.168 6.525 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 257537133 RXRDUVZIGPRFRB-SSJLOTRWSA-N 584.885 9.999 5 1 KKBF endogenous,in-man Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1C=O 586967555 AXKAMFVLMLRAHA-UHFFFAOYSA-N 520.796 5.545 5 1 KKBF CC(=O)c1ccc(-c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)ccc2F)cc1 587139219 CENXFYGEFWWLMF-UHFFFAOYSA-N 584.559 7.521 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Cl)ccnc4[nH]3)c-2cc1F 587171681 AIVAEPFVJNBLHH-UHFFFAOYSA-N 716.148 8.045 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587180790 MONYWLHGMDIXOI-AWEZNQCLSA-N 894.971 6.025 5 1 KKBF O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)o1 587265140 OFSLSZSDBBLBBO-UHFFFAOYSA-N 528.468 6.218 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)CC1 587511253 OFOUFTOEGYRPBV-LJAQVGFWSA-N 521.614 5.411 5 1 KKBF CCOC(=O)C(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617843 KSISNLROIGTWNH-UHFFFAOYSA-N 592.413 5.605 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663731 OEYHGRHYIQGPJX-FQEVSTJZSA-N 560.655 5.565 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587748521 VKPRHDAVIDJCJB-ODCWNRFASA-N 507.363 5.973 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750561 IREFTGMTFKGSSY-SFNQZPIRSA-N 567.455 7.420 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587790768 GJLPXEHYOROGEE-NKYRCRMTSA-N 800.677 9.400 5 1 KKBF CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCC[N+](C)(C)C)c(I)c1 653727837 RAYYJFKZTSDKKM-UHFFFAOYSA-N 660.354 7.081 5 1 KKBF COc1ccc2c(c1)[C@@]1(c3cc(OCCCN)ccc3-c3c4cccc5c4c(c4cccc1c34)-c1ccc(OCCCN)cc1C5=O)N(C(C)C)CC2 962089435 JBMQGJVTQDSOGJ-DXQCBLCSSA-N 703.883 8.207 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)CC1 962691648 AMGVPPZRQCVECI-FNZWTVRRSA-N 542.677 5.244 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(F)c1 962990631 RXYZVKWXOJGONO-UUWRZZSWSA-N 633.072 6.905 5 1 KKBF C[C@@]1([C@H]2C(=O)c3ccccc3N(c3ccccc3)C2=O)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963034998 ZSYIGWRCEUFSPI-CXHSPEHRSA-N 618.693 6.227 5 1 KKBF COc1ccc([C@]2(CCC(C)C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214546 KGBSSWWTUWWUKU-DWEWYUIOSA-N 681.698 7.157 5 1 KKBF CC[C@]1([C@@H]2C(=O)CC[C@H](c3cccc(Oc4ccccc4)c3)C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230700 HMCDURPVIMDSIN-XZSYRJGBSA-N 811.800 8.199 5 1 KKBF CCC(=O)[C@@H]1C(=O)CC[C@H](c2cccc(Oc3ccccc3)c2)[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240645 RJIQFGCXOUUTJJ-MOCONWMKSA-N 811.800 8.199 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795593 JPFKDRXYVSFSED-RUZDIDTESA-N 634.443 5.051 5 1 KKBF COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c2c1[C@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)O[C@H](C)C4(C)C 2356594030 FZCGEJLHEWDOTR-UYCLUKJHSA-N 606.668 6.194 5 1 KKBF CCCc1c(OC)c(=O)c2c(O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c(CCC)c(c1c23)c54 1653501 NZOMWWZWINPVHU-UHFFFAOYSA-N 518.562 5.246 5 1 KKBF CC(=N)N1CCC(Oc2ccc3c(nc(C(C)C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1 13441140 WEDXGJRTVPRDEG-UHFFFAOYSA-N 527.629 5.394 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 26579266 AHCOOGMIZVMEKD-XSHDXORVSA-N 622.766 6.774 5 1 KKBF Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27736895 LJPHTAJZQWQDMB-JWQCQUIFSA-N 540.041 5.524 5 1 KKBF CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2Sc2ccccc21 40866581 HSWFDFXDSSMRAL-UHFFFAOYSA-N 516.667 5.252 5 1 KKBF COc1ccc(CCN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5cc(F)ccc5sc34)cc2)cc1OC 49605453 BKILRVOEOUCOMM-UHFFFAOYSA-N 598.740 7.321 5 1 KKBF O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 66252418 FTOSFVLOONHFJF-UHFFFAOYSA-N 579.233 6.339 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562577 MNLODOXUTCKZPS-KCLVDFFQSA-O 837.197 13.245 5 1 KKBF endogenous,in-man C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744654 JLFOTJPFBATTLK-NBSQIMNTSA-N 568.886 11.028 5 1 KKBF endogenous,in-man COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105125844 FWXIYMAMRFNKJR-UHFFFAOYSA-N 633.149 6.191 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118922400 AUUYIMAUPAWBSG-PCVOWKENSA-N 516.831 8.256 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc4cc[nH]c4cc3F)cc2[N+](=O)[O-])CC1 165301757 UIMGXUZJOZNIRN-UHFFFAOYSA-N 884.475 9.072 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253690715 NHSFCICSTMONGY-ZATSGPHXSA-N 821.109 8.680 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284753 YMNKXGQZDVGTFM-ZHGZZNJISA-N 600.884 8.970 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 584905650 ISHBHDBCVQRMDY-GZIKAPSJSA-N 715.028 9.733 5 1 KKBF in-vitro O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c12 587268800 ASACRXWBNLJLJI-UHFFFAOYSA-N 537.498 5.762 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2)CC1 587578687 WTLVCRZSNZFRTC-BHBYDHKZSA-N 523.545 5.330 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579107 YQEVATRELPRDFT-YPZQFWFNSA-N 565.534 5.456 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587746382 JRJUIWYXHFBFED-GTJUCTONSA-N 677.483 6.600 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCc1ccc([N+](=O)[O-])cc1 587750359 HVOIAENYCFDDKK-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943254 SCXFWOAVAUUFAR-ULOOPUAKSA-N 918.848 6.591 5 1 KKBF COc1ccc2c(c1)[C@](/C=C(/NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(C)C)CC2 962044314 MYYFBNWNRSZNAU-VOMPUTFMSA-N 519.446 5.085 5 1 KKBF C[C@]1(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962407524 UDHAXAPQMMRCMS-AKGWNBJDSA-N 563.566 5.348 5 1 KKBF C[C@H](CC(=O)O)[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962644760 XAWCSXCQFOJBLW-VZQQDINASA-N 506.002 5.350 5 1 KKBF COc1cc([C@@]2(C)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1O 963076946 NRMDLXHGJAKRHG-VQOCUYOESA-N 766.696 7.529 5 1 KKBF COc1ccc(NCC[C@@]2(c3ccc4c(c3)OCO4)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 963212479 FNDSOPHTMYRNFQ-GFRJDYCWSA-N 804.765 6.961 5 1 KKBF Cn1c([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2c(O)cccc21 963216595 BXVZOWHGDMSXJZ-XDCSYDRFSA-N 665.615 5.325 5 1 KKBF CCOC(=O)C[C@]1([C@H]2CCN(C(=O)OC(C)(C)C)C2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222685 LLVRRIIKTHPZLB-MXZJKTDWSA-N 760.753 5.875 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc3ccccc3nc2N2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225866 BSFIVRHCNLNEBJ-TWJUONSBSA-N 715.719 7.097 5 1 KKBF CCOc1ccc([C@@]2(CCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227560 CPWPQHKMRTWVRV-IVUOSGLUSA-N 697.653 5.976 5 1 KKBF COc1cc([C@@H]2c3cccc(Br)c3CCN2C)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 963279868 KFMCFPFSDONLTH-MUUNZHRXSA-N 616.534 5.910 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356431923 JWQCETJJOVMVED-QWSCHTRPSA-N 733.043 8.760 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C[C@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356560953 KWQSNBIMGYXQMU-UAPBDZPFSA-N 867.265 11.250 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356579781 DWFSIGAGLBDXKW-JCGOJSMZSA-N 625.038 13.631 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC(C)=C(C)CO)C1(C)C 2356706979 XTGXOIOSCAYUME-RBQHVDTBSA-N 881.292 11.642 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4207290 GRQZLMKUTNSOCT-GGAORHGYSA-N 558.772 5.148 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216729 CCCZEOGSTYHCRK-JWQCQUIFSA-N 552.455 6.292 5 1 KKBF C=Cc1c(C)c(O)cc2c1-c1cc(-c3c(O)c(C)c(C=C)c4c3ccc3c(C)c(O)ccc34)c(O)c(C)c1CC2 14650661 PJKMCGOFBBHUDB-UHFFFAOYSA-N 528.648 8.768 5 1 KKBF biogenic O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccccc2C(F)(F)F)c(C(=O)c2ccccc2)c1 27186552 XHXVIEJXZURQAN-KNTRCKAVSA-N 639.586 7.938 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N\CCCNC2CCCCC2)cc1 27645201 GSQLWBMUOOECLI-OZMGXUMRSA-N 501.678 7.087 5 1 KKBF CC(C)N(CCNC(=O)[C@H]1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C 28345208 UFELWBFUKQPNAU-AREMUKBSSA-N 540.661 5.456 5 1 KKBF OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccc(Br)cc3)(CC1)CC2 35874287 ZHAJMWXVOOBGID-UHFFFAOYSA-N 507.492 5.903 5 1 KKBF CN1C(=O)[C@H]2C[C@@]3(CN2C(=O)c2cc([N+](=O)[O-])ccc21)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]3OCc1ccccc1 72123757 ZBGJXQFCLYIPNY-BDUAISQPSA-N 663.727 5.311 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C=C(\C)CC[C@@H]1OC1(C)C 86021091 GTXHICADEVOUIY-IBYMQZQJSA-N 552.887 12.149 5 1 KKBF endogenous,in-man Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1F 103218379 PKQDGQWPRZIMEX-JOCHJYFZSA-N 511.579 5.039 5 1 KKBF O=C(N[C@@H](COCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104967248 VIVXNOUFUOHUKQ-DEOSSOPVSA-N 534.638 5.040 5 1 KKBF C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@H]([C@@H]2C[C@H]53)[C@H](OC1)N1c2ccccc2[C@]23CC[N+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@H]([C@@H]5C[C@@H]24)[C@@H]13 169358510 XNLNOPNZZFRERA-BZXRQDJBSA-N 867.150 10.003 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C(C)(F)F)cc4)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473183388 YEHVCEFWELXCEG-CKRCRCOISA-N 580.736 6.393 5 1 KKBF CCOc1cc(/C=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Br)c1OC 586978193 NDLBWMUULHZEHE-WTKPLQERSA-N 627.447 7.185 5 1 KKBF O=C1COc2cc3[nH]c(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)nc3cc2N1 587172862 NTEIHKCKYRLYLR-UHFFFAOYSA-N 751.750 7.327 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(C)s3)c2c1 587619064 AUIXRFFRNWFCLP-UHFFFAOYSA-N 521.523 5.424 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c2c1 587621233 QUNPUMKDZSIQMX-FQLXRVMXSA-N 656.629 5.652 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cc(-c4cccc([N+](=O)[O-])c4)nc4c3c(C)nn4C)c(=O)c3ccccc23)cc1OCC 587670498 ZIJCOBCGFWTERN-UHFFFAOYSA-N 604.623 5.715 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587694241 PTTSCSUMGJBEKP-AMXDTQDGSA-N 510.190 6.629 5 1 KKBF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587750813 JQLUPESSJXIDLO-QWXGXRTQSA-N 508.391 6.431 5 1 KKBF Cc1cccc2c1[C@@]1(c3ccccc3-c3ccc4sc5ccccc5c5ccc1c3c45)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963916099 RMUAITUQDDLMHO-HRDYMXONSA-N 611.763 9.425 5 1 KKBF CCOC(=O)C1=C(COCCN(Cc2ccccc2)Cc2ccc(Cl)c(Cl)c2)N=C(C)N(C(=O)OC)[C@@H]1c1ccccc1[N+](=O)[O-] 26478930 YLSZATVILXMDME-WJOKGBTCSA-N 669.562 6.979 5 1 KKBF CC(C)(C)c1ccc(COC(=O)[C@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc23)cc1 26815850 AMWHTWLJFCHTAT-SSEXGKCCSA-N 503.598 7.290 5 1 KKBF Clc1nnc(NCCCN2CCN(CCCNc3nnc(Cl)c4cc5ccccc5cc34)CC2)c2cc3ccccc3cc12 53246906 XZQAXEPGIRSJPW-UHFFFAOYSA-N 625.608 7.108 5 1 KKBF O=C1c2ccccc2[C@@](OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66111917 APLYKYGEQQYCBX-BXOOBUKZSA-N 521.013 5.921 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 100778234 DJOWTWWHMWQATC-NTPRLJEJSA-N 602.900 8.713 5 1 KKBF endogenous,in-man CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)O)c1sc3ccccc3n12 101148340 YSWDIZRVFBZRAV-RUZDIDTESA-N 570.627 5.292 5 1 KKBF CO[C@@H]1CC(=O)C[C@]23C4=C5Cc6c7c5c5c8c9c%10c%11c%12c(c2c2c%13c%14c%15c%16c%17c%18c%19c%20c(c6c6c%20c%20c%18c%18c%21c%17c%14c%14c(c%12%13)c%11c%11c9c9c%12c8c7c6c%12c%20c%18c9c%11c%14%21)=C6C[C@@]13[C@@H]([C@H]2%15)[C@@]61CC(=O)C[C@@H](OC)[C@]%16%191)[C@H]4[C@@H]5%10 169357181 OEFCVEKORVVPTM-JHMZQGCGSA-N 928.958 13.832 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C 253951875 NZCRJKRKKOLAOJ-HTICPIACSA-N 785.891 6.158 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255219507 IHFACKVTKFGBBA-BSCZMQJCSA-N 618.899 7.924 5 1 KKBF COC(=O)CCC1=C(C)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4[C@@H](C)OC)C(C)=C3[C@@H](C)OC)C(C)=C1CCC(=O)OC 504224611 QRXVHKWWDSFYMS-DNQXCXABSA-N 652.792 6.596 5 1 KKBF biogenic CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(Br)cc([N+](=O)[O-])c5[nH]4)c3c2)cc1 586950125 AFIFBQRVOYCFLJ-UHFFFAOYSA-N 584.408 5.354 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587016307 JMWPDYYPRFUOLV-QFIPXVFZSA-N 525.542 5.820 5 1 KKBF O=C(O)c1cc2nc(-c3ccncc3-c3ccc(Cl)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587076776 NVSJBQXWECQFGM-UHFFFAOYSA-N 559.965 7.227 5 1 KKBF FC(F)(F)c1cc(Oc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc(C(F)(F)F)c1 587110307 RDTWTSMCORZVAK-UHFFFAOYSA-N 524.424 8.156 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(Cn6cc([N+](=O)[O-])c(C(F)(F)F)n6)cc5)nc4c3)cc2)CC1 587117859 HCQYMAYGCTUQLR-UHFFFAOYSA-N 632.647 5.444 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587160933 IOEWOEVRWAHELJ-IRLDBZIGSA-N 506.489 6.255 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(CCOc3c([N+](=O)[O-])cc(Br)cc32)[C@@H]1c1ccc(F)cc1 587324630 SGVQIUFVIIVRFV-OFNKIYASSA-N 500.276 5.239 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587511874 KAOPDZJNTYRSKM-VWLOTQADSA-N 507.587 5.237 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611827 JXJSJNAXVXCMQX-PWUYWRBVSA-N 578.046 6.614 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc4ccccc34)c2c1 587619494 HJGINRLDSPKBMJ-UHFFFAOYSA-N 569.517 6.289 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCCCC3OCCO3)c(-c3ccc(F)cc3)c2c1 587621300 SNJCHSKAJPKXSQ-UHFFFAOYSA-N 569.611 5.777 5 1 KKBF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](CCSc2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 962711926 SYYBHVKEYXVJPX-VWNXMTODSA-N 599.400 6.540 5 1 KKBF Cc1cc(C)n(C[C@@]2(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)n1 963029347 YOFIWJRWRHZIPD-DLFZDVPBSA-N 584.032 5.638 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963074749 MWUFSAYDBSCRIM-AYTHJNNVSA-N 828.767 8.925 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CCCCCCCCCC[C@H]2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963087691 BDSRLRNFPBAMGB-OPWUGURCSA-N 616.802 8.745 5 1 KKBF Cc1cccc([C@]2(C[C@H]3CC[C@@H](C(=O)O)C3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963217826 DBJMKCUUSVNTLD-RIYHNSQYSA-N 721.719 6.912 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2ccc(C)c(C)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242987 YWXWWABVKAZJPE-ZMEFLVBSSA-N 765.816 8.233 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 2356652797 QOXCNWZDKKXAOL-AFOVJSBPSA-N 636.914 6.879 5 1 KKBF CC(C)(CN1C(=O)c2cccc3ccc(N)c(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O 28820416 FTQSOVAGSLIKMV-UHFFFAOYSA-O 641.857 5.444 5 1 KKBF C[C@H](CS[C@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O 36268475 MGJRCOWRBIRDII-WHLCRQNOSA-N 551.064 7.503 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82136184 UKCZILKZGSFVPH-UHFFFAOYSA-N 505.619 5.469 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163625 QTFAVBRBFHTFMG-UHFFFAOYSA-N 501.543 6.089 5 1 KKBF Cc1oc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 82174296 NJRRZKPTVKGQKC-SYUMXFIHSA-N 509.610 7.165 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 85722177 VIOJJXRZEGPFSJ-DVMROJSJSA-N 618.899 7.924 5 1 KKBF endogenous,in-man O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(Cl)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190704 YPFGFQKPRKTAPN-UHFFFAOYSA-N 568.873 8.415 5 1 KKBF CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=S)Nc1ccccc1[N+](=O)[O-] 137434470 GUFLJCKYBAWVTR-JDXGNMNLSA-N 595.725 5.295 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627198 GQIULIXPAHRSNV-ODOHHZEDSA-O 791.084 11.626 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586892320 WNLOQOMUFKIRBF-NRUKRWIHSA-N 514.537 6.216 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587198674 PAZBSWLDXODYTQ-UHFFFAOYSA-N 699.719 8.897 5 1 KKBF COc1ccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587239305 VPDHMMGZDSZRCO-UHFFFAOYSA-N 506.518 6.508 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)CC2=O 587473141 XLCJPFXMMIYACQ-QFIPXVFZSA-N 559.356 6.143 5 1 KKBF COC(=O)c1c(Cc2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620001 NRQMKMPRVLAAQQ-UHFFFAOYSA-N 563.510 5.282 5 1 KKBF CC(=O)c1cc([C@]2(C(Cl)(Cl)Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]c1[N+](=O)[O-] 587685084 SCKOCNYNQAXDNK-QZTNRIJFSA-N 513.578 5.175 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749490 YRBQROFBXDXWPU-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587751992 PIGFCBXCLXWUCZ-PRVGWONLSA-N 511.347 5.686 5 1 KKBF Cc1ccccc1C(C)(C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587955961 XFMNBRHVEZZYHP-UHFFFAOYSA-N 504.542 6.479 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@](CCNc2cccc([N+](=O)[O-])c2)(c2ccc(Br)cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963101941 XHMBMAKUDSVVKW-VYQNARHWSA-N 738.682 9.407 5 1 KKBF O=C1c2ccccc2[C@]2(c3c(F)cccc3C[C@@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963114287 SSPDDQBPXXBWLY-MNAQKMTRSA-N 530.559 6.134 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963189073 DWVZBHGFUHNNRO-UQXUCDIASA-N 862.721 8.784 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356620733 DCWLOCNJVDYFMA-KMRXZBIJSA-N 568.886 10.788 5 1 KKBF CC=C1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356718358 SFKCKJXMIAKQMY-GXZHIVMLSA-N 887.219 13.390 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1OCc1ccccc1 2483982 ZUSLBXUKTPDRJA-JTHBVZDNSA-N 587.585 5.266 5 1 KKBF O=C(CCN1CCCC1)Nc1cccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5cccc(NC(=O)CCN6CCCC6)c5)c4[nH]c23)c1 49678949 SOSVCJGNXNOCGX-UHFFFAOYSA-N 713.839 6.035 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)CN3CCCCC3)c(Cc3ccccc3)cc2c1 96907320 ULLCZRZRMLOTFB-MHZLTWQESA-N 501.558 6.185 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccc(F)cc2)N1 102274042 BLENPBNAYKCQSA-HSZRJFAPSA-N 555.429 6.343 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CNCCCCCCCC(=O)NO)cc3)cc12)c1ccccc1 138901226 LMRFRMCTNGTCIF-OAQYLSRUSA-N 500.647 5.734 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC 164117577 AJNJSEPUKYCJKU-UHFFFAOYSA-N 669.687 6.511 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(=O)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)[nH]1)C(C)C 198019648 MLMNGONWXBBVRE-ANFUHZJESA-N 780.883 5.815 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC3Cc4ccccc4C3)c2)c(OCC(C)C)c1 299852856 YHTQVHDABLNPOZ-UHFFFAOYSA-N 504.539 5.215 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COc4ccccc4)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473183004 HLOOTFAQODXAHN-VWSRRAMASA-N 502.675 5.143 5 1 KKBF O=[N+]([O-])c1cc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c2cc1Cl 587113442 SIFHZKNPUUOTIG-UHFFFAOYSA-N 609.815 7.446 5 1 KKBF CCCCN(Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192838 GHMUKRIRXNKVAH-UHFFFAOYSA-N 527.628 7.211 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587261859 DJJWMLUAJXLTSA-AWEZNQCLSA-N 544.973 5.277 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc([N+](=O)[O-])c21 587342904 QJKQJZOLWYXBPM-RBJSKKJNSA-N 526.432 5.195 5 1 KKBF COc1ccc(-c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1Cl 587617618 GYULVWNSAXCFKG-UHFFFAOYSA-N 501.948 5.523 5 1 KKBF CCc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)s1 587620158 QNDGMCXTZDUEHU-UHFFFAOYSA-N 553.540 5.759 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663496 HTOHJKYQLXLCEE-UHFFFAOYSA-N 546.628 5.319 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587751966 OXHGSOPXXYTKLS-WWOZWPLTSA-N 606.496 5.100 5 1 KKBF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587752939 UQYVEQGXFUTIAL-QWXGXRTQSA-N 508.391 6.431 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943047 JUJWSBHKUDHPMG-QLWHPAMRSA-N 918.848 6.805 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@H](O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 653848288 HMHIFXMWSBFXSY-QHCPKHFHSA-N 533.613 6.375 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2nc[nH]n2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963082018 ACDJKESPNFDPEN-TWJUONSBSA-N 639.737 7.257 5 1 KKBF COc1ccc(Cl)cc1NCC[C@@]1(c2ccc([N+](=O)[O-])cc2)NCCc2c(Cl)cc(Cl)cc21 963106782 LLAYZPKVBNSSPC-DEOSSOPVSA-N 506.817 6.455 5 1 KKBF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213271 GSPVTEJGHTVBGZ-SDZGCHGRSA-N 774.761 5.218 5 1 KKBF COC(=O)c1cccc2c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c[nH]c12 963225885 CBBCMJSJWBSYFR-BHBYDHKZSA-N 678.610 5.826 5 1 KKBF Cc1cccc(CC[C@]2(c3ccc(Cl)c(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963228487 SCTJRRCSYJVQIX-HXOSKORISA-N 766.178 8.755 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 2481351 CGXFNIDYRMEOCO-UHFFFAOYSA-N 533.968 6.526 5 1 KKBF O=C(CN1CCCCC1)Nc1cc(CN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc(Nc2ccnc3cc(Cl)ccc23)c1 26719818 FXRBNKUAMUNYGE-UHFFFAOYSA-N 628.177 6.282 5 1 KKBF CCCCCCO[C@@H](C)c1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 27555638 NKJNKAMMBIXDCY-RKFFQCQJSA-N 684.878 7.405 5 1 KKBF C[N+](C)(CCCC(=O)c1ccc(C(=O)CCC[N+](C)(C)Cc2ccccc2Cl)cc1)Cc1ccccc1Cl 49723162 QXFMQFKOGRVYTB-UHFFFAOYSA-N 555.590 7.472 5 1 KKBF CC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118912472 HQUSPBDBXOWLLN-OGABCYCESA-N 521.742 8.916 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 138804091 JLFOTJPFBATTLK-NYCSDYRISA-N 568.886 11.028 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C([C@H]3C=C4C(C)(C)C[C@H](O)C[C@@]4(C)O3)C(=O)O2)[C@](C)(O)C1 166647690 KQQRQKINDGGYIE-PENWSZIMSA-N 630.822 7.208 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 257524185 QOXCNWZDKKXAOL-GHZOBYFESA-N 636.914 6.879 5 1 KKBF endogenous,in-man CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299812685 LMUCJWBRRNQUEC-TXEYMJQKSA-O 878.996 6.848 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CCC23CCCN2CCC3)cc1 299822646 OSSNRLBJGVLTNT-DKJXEYTPSA-N 568.552 8.100 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 586949135 QRYLVSCZCOUWQC-UHFFFAOYSA-N 573.469 6.435 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587108850 ATPDJGSPBBUDHA-UHFFFAOYSA-N 544.433 5.900 5 1 KKBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C 587238895 HGEVVXCOPLFLFE-QFTHWCHOSA-N 625.678 6.400 5 1 KKBF CCc1c(-c2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618008 LNBONMITAOHBNQ-UHFFFAOYSA-N 520.394 6.422 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccccc3)c2c1 587620440 BXKMIZZFBYZIOB-UHFFFAOYSA-N 517.538 6.359 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(=O)c3ccc(N)cc3)c2c1 587620903 JIXBAGWSUOIQMT-UHFFFAOYSA-N 558.572 5.354 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)/C(=C\c3ccccc3[N+](=O)[O-])NC(C)=O)c(=O)c3ccccc23)c(O)c1 587664108 XGPJGVRQTWQDGU-VFCFBJKWSA-N 597.672 5.901 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587747615 QXHJSYANNMDNSO-JBEBIEQOSA-N 529.362 5.486 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C 587860138 MHSGWQUVURGDRZ-UHFFFAOYSA-N 514.369 5.714 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1 587868657 OBBWQUHDJGHRRE-UHFFFAOYSA-N 502.405 5.050 5 1 KKBF Cc1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1F 963021735 RDFZFUYOJBURJU-IUDBTDONSA-N 584.003 6.621 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cc2ccc(Cl)cc2)(c2ccccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227611 CYWRPEBVWUSNOI-SDZGCHGRSA-N 707.095 7.004 5 1 KKBF O=C(O[C@H]1C[N+]2(CCCc3cccc(C(F)(F)F)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857542409 FUJQRNJQWOFZAU-RKXMUUKZSA-N 524.603 5.726 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc3c(=Nc4ccc(Sc5nc6ccccc6s5)c(Cl)c4)nc[nH]c3s2)cc1 1857765083 PESILEKJYJOKBP-UHFFFAOYSA-N 548.074 7.846 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356622211 BIPAHAFBQLWRMC-IZBQCXFTSA-N 568.886 10.259 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)(C)C)=C4C)c([C@H](C)O)c3C)[C@@H]1C 2356838381 LZLGZHFBGHVYOU-JNBVYXHXSA-N 799.113 12.721 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2479937 PIYUMPNLMGUOAM-UHFFFAOYSA-N 545.401 5.613 5 1 KKBF O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2c3ccccc3c(=O)cc-2oc2cc(O)c3ccccc3c12 64426449 SDQAXJCPTKIWOS-UHFFFAOYSA-N 570.211 8.889 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OCCF)c5[nH]c34)cc1)CC2 66251845 RKLKIAJAJFYRQO-UHFFFAOYSA-N 595.671 5.900 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82136169 WHAALCUGDGDRHP-UHFFFAOYSA-N 525.609 5.766 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100203926 SZCBXWMUOPQSOX-VPGUTOFGSA-N 600.884 8.970 5 1 KKBF in-vitro COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCC2CCCCC2)c([N+](=O)[O-])cc1OC 104321783 OUVDRUSOVYAQJZ-UHFFFAOYSA-N 601.656 6.832 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCc3ccccc3Cl)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164504 IXSNHQRVRRHQIG-UHFFFAOYSA-N 562.026 5.697 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 169627203 QMCWOGICYCFNBF-BWHZRABLSA-O 821.154 12.631 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)c3c(cc(OC)c4c(=O)c5cc6ccccc6nc5n(C)c34)OC2(C)C)cc1 299827863 ONDCSXLESJMTIA-DRMVONFRSA-N 566.610 5.087 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Cl)c(-c4ccc(Cl)cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048050 PKOZHGSMEKGFQZ-UHFFFAOYSA-N 593.422 8.486 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3cccc(Cl)c3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587053456 DEAJUYWFKJVIHO-WTKPLQERSA-N 543.362 7.322 5 1 KKBF CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587268476 ZQASSRGMYSYNEO-UHFFFAOYSA-N 539.504 5.121 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587725343 PSWNKVHFGOMVCL-SHACYNPGSA-N 503.343 6.012 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587743231 ABXKXCHVGYROGN-ODCWNRFASA-N 515.379 6.016 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1nccn1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670891 HDMFDIYFALNMHU-MUUNZHRXSA-N 600.981 6.008 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCC[C@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962706605 JRDCIAPNKCERRG-MXXBPKCLSA-N 524.589 5.623 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(Cl)nc2)(c2cccc([N+](=O)[O-])c2)N1 963180735 NTNKKFCQRYVCLE-RXVVDRJESA-N 512.271 5.206 5 1 KKBF CCOC(=O)[C@@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963216835 CJQYQZDJTLQFSH-RQYUMZJFSA-N 780.743 6.029 5 1 KKBF C[C@@]1(c2cc([N+](=O)[O-])ccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239164 OHHNZWRNZQYTRG-XYFQYJLHSA-N 658.551 5.780 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cc(F)c(F)c(F)c2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240898 SRTCHDBKRKZLPA-NXVGIJDASA-N 757.649 7.902 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356560395 YDHWOAQKEXVUAU-URZIEALYSA-N 709.156 14.492 5 1 KKBF CO[C@@H]1C=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](OC)CC2(C)C)C(C)(C)C1 2356706652 OZILPOACCXVHBN-VFBMNZBOSA-N 596.940 11.712 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)[C@](C)(O)C1 2356706759 SHOZLVAFPCSDKR-QBEGOODJSA-N 626.922 10.078 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 2356833364 VQBDRPMWDQGRKJ-NHNPLKQTSA-N 569.654 6.612 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393961 FGQOCEAKCJKFRT-XZOQPEGZSA-N 522.627 6.445 5 1 KKBF CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2c3ccccc3cc3ccccc23)cc1)Cc1ccccc1 95579601 YWVLMTJDVUKFGW-UHFFFAOYSA-N 631.816 11.099 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2cccc([N+](=O)[O-])c2)n1 105164991 NRWHIAGHSSKBPO-UHFFFAOYSA-N 551.525 5.664 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4cccc(Cl)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190701 WZCHKQIURCGAQX-UHFFFAOYSA-N 530.009 7.116 5 1 KKBF O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O 169308522 YJMDAPVYCPLVJW-UHFFFAOYSA-N 587.504 7.322 5 1 KKBF Cc1ccc2nc3ccccc3c([C@H]3[C@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1 195413593 PNFNACFQVJUTPG-GKIKGMKOSA-N 655.936 6.185 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6ccccc6c(C)c5c4n3)cc12 220466122 OZCGONGYEGDHFX-UHFFFAOYSA-N 606.679 6.924 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 586932958 HBONDWDYBUZHKI-MUUNZHRXSA-N 702.193 6.296 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587004101 VGZYCUNQEVPAOT-XBXARRHUSA-N 529.394 7.326 5 1 KKBF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)s1 587023417 AQBDBHPHVJKUNB-UHFFFAOYSA-N 585.598 5.634 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053826 DWWBIPQUZNTATP-DQEYMECFSA-N 566.401 6.958 5 1 KKBF Cc1cc2[nH]c(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)nc2cc1[N+](=O)[O-] 587111093 AHLGRSMEFSFTMY-UHFFFAOYSA-N 589.397 7.101 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 587121021 NTHZCWNBQBZNQE-UHFFFAOYSA-N 582.134 6.392 5 1 KKBF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c12 587167700 QPBGWTPAUIOSGO-UHFFFAOYSA-N 535.377 6.774 5 1 KKBF COc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1F 587171886 BWBDYVHJEDELKN-UHFFFAOYSA-N 728.731 8.144 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587340865 IEMPTQZSFSCUNL-XNMGPUDCSA-N 500.438 5.650 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(CC(=O)c2ccc5c(c2O1)CCCC5)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587523269 HUPJJEGKJJCTCW-MFNATOBTSA-N 764.923 9.677 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)c(-c3ccc(Cl)cc3)c2c1 587618011 LRBGQKAWGNPSCY-UHFFFAOYSA-N 668.342 7.754 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3ccc(OC(F)F)cc3)c2c1 587619532 JMFYHSWVVOHPPT-UHFFFAOYSA-N 517.510 5.386 5 1 KKBF CCOC(=O)CCc1[nH]c2cc([N+](=O)[O-])ccc2c1[C@]1(O)[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@]3(Cl)[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl 587644965 GLJOEADZKXDIHZ-VMQATBOQSA-N 752.904 6.822 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1ccc([N+](=O)[O-])cc1)c1ccc(C2OCCO2)s1 961749882 MXANQCNHVLWYKQ-PMERELPUSA-N 563.676 6.145 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@@H](c2cc([N+](=O)[O-])ccc2SC2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962576057 XYTUGSLQHARRMA-CWTKIQHKSA-N 635.742 7.764 5 1 KKBF CCOC(=O)[C@@]1(c2ccc(-c3ccccc3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963006194 AJDDAKVQFLDBIK-UVNLRBHVSA-N 593.683 6.308 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cnc(NCc3ccccc3)nc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229265 TZPGFRWKQGHMSE-IGYGKHONSA-N 688.653 5.961 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cccc(OCn3cc([N+](=O)[O-])cn3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963366444 LCMPAWWXTLSBJF-SZAHLOSFSA-N 646.656 5.972 5 1 KKBF COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1 1772576947 CQVXGDOMDCDQMD-UMSFTDKQSA-N 802.103 7.536 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3ccc(C(F)(F)F)cc3)cc(Cl)cn12 1857590543 BJDXGDNPIBAJHS-UHFFFAOYSA-N 527.933 6.040 5 1 KKBF CC(C)=CCOc1ccc(-c2oc3cc(OCC=C(C)C)cc(O)c3c(=O)c2OCCC[N+](C)(C)C)cc1 1911573551 OHRMHIWNEPFQSH-UHFFFAOYSA-O 522.662 6.331 5 1 KKBF Oc1ccc([C@H]2c3c(O)cc(O)c4c3c(cc3cc5c(cc34)O[C@@H](c3ccc(O)cc3)[C@H]5c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1 2356599018 KIIUAQZEFIVUKI-JCGKOMOXSA-N 678.693 8.181 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc([C@H](C)CC)cc3-2)O1 2356791245 GMYUSIFGFISCEQ-JMFDWXBISA-N 821.667 11.558 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2478482 INLLFJPYTHWIBB-UHFFFAOYSA-N 507.949 6.937 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4211640 TWQYJOLYRCDZKM-RSXGOPAZSA-N 558.418 5.760 5 1 KKBF COC(=O)c1cccc2nc3c([C@H](C)[C@@H](C)c4cccc5nc6c(C(=O)OC)cccc6nc45)cccc3nc12 14300311 WAOUDSYSWNZZKK-QZTJIDSGSA-N 530.584 6.360 5 1 KKBF biogenic C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1Cc1ccccc1)CCCN1C(=O)c2ccccc2[C@@H]1Cc1ccccc1 26272776 FOISSSBONMABSW-CXNSMIOJSA-N 701.012 8.359 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(Cl)cc1 28654290 ODRIMDQFQNHJQO-CLJLJLNGSA-N 560.459 7.097 5 1 KKBF CCN(CC)Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCCN2)c1 29411644 XEUJVNWKYKXWBP-OAQYLSRUSA-N 527.065 6.230 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-] 49771856 NDAKSRSNKJZZLT-UHFFFAOYSA-N 755.058 8.514 5 1 KKBF O=C(Nc1ccc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc2c1 49841298 KAKCFYXVXZIVMB-UHFFFAOYSA-N 712.722 7.055 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 101250056 MQCCJEYZKWZQHU-HXDXWOINSA-N 584.632 5.547 5 1 KKBF Brc1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169362234 IPKLOQHQTQMRCV-KOCAUJSGSA-N 924.822 9.222 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627114 HYGQCEKTOFDLOO-OXKHLINPSA-O 799.148 12.522 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)c2[nH]c4ccc([N+](=O)[O-])cc4c2[C@H]2CC[C@H](C(C)(C)C)C[C@H]23)cc1 195454199 DGKFVZWKJNAMFW-MCUGBAEKSA-N 501.583 5.918 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(CC(=O)O)c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)OCC)[C@@H]3C 238731794 ZBVQEWYTGAMURR-URXFXBBRSA-N 580.729 7.443 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C/C=C/C=C\C=C\C=C\C=C\c1ccc(O)c(Cl)c1 238760468 CIBXARRNZIZGSW-OFXPHILNSA-N 685.389 12.615 5 1 KKBF CC(C)CCOc1ccc(Br)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586982110 PXYDJHHDNXFKLM-UHFFFAOYSA-N 613.464 7.699 5 1 KKBF Ic1ccc(I)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 587178768 KVOPMOAKYKFJMF-UHFFFAOYSA-N 548.125 5.536 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccc(C)cc1[N+](=O)[O-] 587579363 ZDHZHRRDAKQLNX-LITSAYRRSA-N 513.502 5.899 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(O)c2c1 587620171 REFKBVVLHRHTFF-UHFFFAOYSA-N 507.446 5.277 5 1 KKBF CC(C)(CC[C@@]1(c2ccc(Br)cc2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)[N+](=O)[O-] 962479574 ZDSOAIGUMDJQRO-QTQRRKOQSA-N 670.560 7.184 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044498 XAVNWWCRQHEFKU-WDYNHAJCSA-N 624.518 7.242 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c[nH]c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228462 RVCLKPQOCKCQGT-YTMVLYRLSA-N 620.574 6.040 5 1 KKBF Cc1sc(N)nc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231750 YNEWAEAECLAMLM-CHJDUVSTSA-N 631.623 5.080 5 1 KKBF Cc1sc(N)nc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231754 YNEWAEAECLAMLM-SMSORMJASA-N 631.623 5.080 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(COC1=O)N3 1772578320 HZOFWYXTIFIAKX-HHHXNRCGSA-N 573.598 5.422 5 1 KKBF O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 1857617604 OVDORZKHSOGVER-UHFFFAOYSA-N 666.734 8.477 5 1 KKBF COc1ccc2c(c1)[C@@H](c1ccccc1Cl)c1cc(Cl)ccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)C2 40877619 DKTHWLKLEZULMH-HHHXNRCGSA-N 519.384 7.251 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1 72177941 JPQMBINQJXXPIY-QHCPKHFHSA-N 505.397 6.837 5 1 KKBF Cc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C 84586641 AKSPLMWIXDJDJM-UHFFFAOYSA-N 535.004 6.041 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85563671 MGQRQGIFWVBORI-KZIFFZJHSA-O 855.171 12.905 5 1 KKBF endogenous,in-man c1cc2cc3ccc4cc5cc6ccc7cc8ccc9cc%10ccc%11cc%12cc%13ccc%14cc1c1c2c2c3c4c3c5c4c6c7c5c8c9c6c%10c%11c7c%12c8c%13c%14c1c1c2c3c2c4c5c6c7c2c81 87515592 RWGPZJNNMXXFQT-UHFFFAOYSA-N 812.886 19.215 5 1 KKBF in-vitro O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc([N+](=O)[O-])cc31)[C@H]2c1ccc(F)cc1 95771748 FTDAOCAJKZFFQP-OYMLHXOGSA-N 593.567 5.090 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2ccc(F)cc2)cc1OCc1ccccc1 104321608 UXROBGUKSYYWDO-UHFFFAOYSA-N 611.582 6.345 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010639 LWOJZDVPWYGJBB-XKTCFARASA-N 584.852 5.864 5 1 KKBF Cc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c(C)n1 587172710 LDZBNLHGAHROIY-UHFFFAOYSA-N 709.757 8.008 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(=O)O)c(-c3ccc(Cl)c(Cl)c3)c2c1 587618824 WGMIKSNVFOBNGK-UHFFFAOYSA-N 536.349 5.558 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748207 STDSDGCGAGAADD-DXPJPUQTSA-N 554.416 6.148 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587766084 DWTJSFLQCDXMBO-NMEJYPJZSA-N 554.463 6.501 5 1 KKBF CCCN(CCC)CCCCOc1cc2oc3cc(OCCCCN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653778466 VLPHSQKUSPDEIY-UHFFFAOYSA-N 721.036 10.240 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@H](c1cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc13)N2C(=O)OC(C)(C)C 962706372 JBDJFQQKIILOAM-WBBHLRKXSA-N 595.624 6.212 5 1 KKBF CCOC(=O)C[C@]1(c2nccs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227757 QZXCWIOAZHQXKG-NRUKRWIHSA-N 674.644 5.122 5 1 KKBF Cn1cc2c(nc(=NCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)[nH]1 1772589697 LCOCYLSQCMDGHJ-UHFFFAOYSA-N 715.752 5.154 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCCC(C)C 2356495888 JHBJWUHXPLBCSZ-UHFFFAOYSA-N 542.936 13.466 5 1 KKBF COc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1cccc([N+](=O)[O-])c1 42806997 SCQWMDUYYSSYEM-UHFFFAOYSA-N 582.661 5.021 5 1 KKBF COc1ccc([C@@H]2[C@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 64549726 SQZLNIAJCUCCDV-KZKDOPAFSA-N 621.646 5.330 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562736 DGMIFZYXZKMMFC-QNRZDJQYSA-O 887.257 14.133 5 1 KKBF endogenous,in-man COc1cc2[nH]c3c(OC)c(OC)ccc3c(=O)c2c(O)c1[C@H]1CC(C)(C)Oc2cc(O)c3c(=O)c4cccc(O)c4n(C)c3c21 85878577 UIEVLPRKYIOBRT-KRWDZBQOSA-N 624.646 5.522 5 1 KKBF COc1cc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@H]2c2cc3ccccc3nc2Cl)cc(OC)c1OC 103173256 XCTLUVILXNDQCJ-ISXPZDICSA-N 574.977 5.755 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198168 PCXLDCNMJDKGQU-KQZCLQPXSA-N 541.677 7.334 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc([N+](=O)[O-])cc1 169312906 ARCYRJMFSZCJBO-UHFFFAOYSA-N 593.512 5.769 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 169356562 FASPTDZVQZUADX-JNKYXCBUSA-N 929.853 6.477 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn([C@@H](Cc3ccco3)Nc3ccc(S(=O)(=O)c4ccc(N[C@@H](Cc5ccco5)n5nc(-c6ccc([N+](=O)[O-])cc6)oc5=S)cc4)cc3)c(=S)o2)cc1 169364956 IILZEOWYCDMLIP-TYHGNQNSSA-N 878.927 9.601 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@@H]4O[C@H](COc5ccccc5)[C@@H](Oc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 169365444 PAURPGGUSMMYDO-XCOKXXSVSA-N 928.058 10.907 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)c1 587004498 XFMBRNOBWXBICK-ALCCZGGFSA-N 501.340 6.628 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1 587037635 LOEQATZJZDFTLM-UHFFFAOYSA-N 589.680 6.708 5 1 KKBF COc1cc(Cl)ccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587066678 QVCSTNSYUGYJCW-UHFFFAOYSA-N 512.905 6.174 5 1 KKBF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c(Cl)cc12 587078015 FHUPCJUKOWSPLM-JTQLQIEISA-N 506.740 6.086 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587107252 IBDMKVBKDWBZHJ-SANMLTNESA-N 617.540 7.221 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1O 587329716 AJGGOVIYFUGJNN-QCENPCRXSA-N 543.547 6.045 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc3ccccc3n2)cc1 587621678 ZILKUWHVDWUGAH-UHFFFAOYSA-N 580.622 6.776 5 1 KKBF Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)OCc1ccc(C(=O)Oc2c(-c3ccccc3)[nH]c3cc([N+](=O)[O-])ccc23)cc1 587647020 CPCNTGONWVHEQH-UHFFFAOYSA-N 610.623 7.005 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587694828 AOHYUQHEDMZZSK-OIRASMEMSA-N 530.781 6.304 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744387 DYYJSORLBRHSCG-LFPIHBKWSA-N 500.368 5.741 5 1 KKBF O=C1c2cc(Cl)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F 653833209 DADOPBCULXKRDH-UHFFFAOYSA-N 510.646 6.076 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)(C)O 936069819 RCMFBNYLAQKETI-IRRZGGKNSA-N 586.945 11.982 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2ccccc2[C@](c2ccccc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963086007 INWGRWGNVQQBAT-HPJJWIKHSA-N 651.162 8.844 5 1 KKBF C[C@@]1(c2ccc(Br)cc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215873 NSTDKYQGMCCLGO-XYFQYJLHSA-N 753.356 7.258 5 1 KKBF C[C@@]1(c2cccc(OCCOc3ccc(OCc4ccccc4)cc3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227737 DVENFUNEPAVRIU-MMWFDUFLSA-N 837.838 8.769 5 1 KKBF C[C@]1(c2cccc(-c3cccc(OCc4ccccc4)c3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240678 ROFUGLNKRIRIKE-FMZWIXTRSA-N 777.786 8.979 5 1 KKBF COc1ccc(CC[C@]2(c3cc(Cl)ccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963241485 UIJCLBFNNYNZRA-OMGNGIFRSA-N 784.605 8.661 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cc([N+](=O)[O-])ccc2S(C)(=O)=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963366441 LANDOSHCDFFTJV-IGYGKHONSA-N 628.659 5.142 5 1 KKBF CCCCN(C)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(C)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772631638 BJYVXTZILSKNDP-URLMMPGGSA-N 696.926 6.621 5 1 KKBF CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2 1772633909 MPKZFXMYMUZMAK-UHFFFAOYSA-N 578.691 6.632 5 1 KKBF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c5c(=O)c6cc7c(cc6c(=O)c5c5c(=O)c6cc8c(cc6c(=O)c5c4c(=O)c3cc12)[C@@]1(C)CCCc2coc(c21)C8=O)[C@@]1(C)CCCc2coc(c21)C7=O 2356787036 BFCIJTUOUVZWRO-IJGIYRQOSA-N 948.936 8.420 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC 773738 NGSBTSQMMZBJQS-UHFFFAOYSA-N 549.511 5.164 5 1 KKBF CCN(CC)CCC[C@@H](C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 3917975 HPBJJUSZXGMGSW-TVGJNALJSA-N 572.584 8.592 5 1 KKBF CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27186559 CRYZRTDPKPLFFI-UHFFFAOYSA-N 553.579 5.268 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCCN2CCCC2)cc1 27637415 JXOCCMFKYQKRRH-DNGXXSEMSA-N 542.514 7.567 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCCNCCCNCCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12 29208526 NCZWRCCNHBYVFY-UHFFFAOYSA-N 628.781 5.006 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563095 GMBDNBJQWYLJGW-DKFCTBDHSA-O 831.149 12.573 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1 86043831 YSGAYBLYIWOPCW-DEBQSMBDSA-N 660.892 7.369 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 103281984 GFIUJLFGLPTWNW-UMSFTDKQSA-N 622.766 5.933 5 1 KKBF Cc1oc(-c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 105197719 ODJGSPXBYPNYJN-UHFFFAOYSA-N 531.494 7.313 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@+]3(Cc4ccccc4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 261153808 PMDWRQSBVADLQY-XLMHAPCZSA-N 769.046 8.061 5 1 KKBF CC(C)OC(=O)c1nc(Nc2cc(Oc3ccccc3Br)cc([N+](=O)[O-])c2)c2ccccc2n1 299830349 WFVQCRQPASRNBT-UHFFFAOYSA-N 523.343 6.402 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccccc3Cl)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299839424 ROVKGFNCRRINJX-MHZLTWQESA-N 667.111 7.377 5 1 KKBF CC(C)=CCC[C@H](c1nc2ccc([N+](=O)[O-])cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586900896 FJKACIAYFGNBMH-NZWNHDDISA-N 573.822 9.411 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055604 LTMYKIHCWWJODN-YTTGMZPUSA-N 682.516 7.717 5 1 KKBF O=[N+]([O-])c1cncc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587122489 NGSVMXBTDSETLQ-ORCRQEGFSA-N 556.298 6.913 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(NCCN(Cc6ccccn6)Cc6ccccn6)cc5-c5c6cc(F)c(=O)cc-6oc6cc(O)c(F)cc56)[nH]c4c3)cc2)CC1 587172726 MAJOYWAVXSSWEO-UHFFFAOYSA-N 926.041 9.038 5 1 KKBF Cc1cc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2cc1[N+](=O)[O-] 587173115 WCIIGLZOGSOATB-UHFFFAOYSA-N 739.739 8.213 5 1 KKBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5nc6ccccc6nc5cc4[nH]2)cn3C2CC2)C1 587173614 YDXUHPZRVPVUBW-KRWDZBQOSA-N 533.611 5.433 5 1 KKBF CCC[C@@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200038 WNTYDQHSQZKWDQ-HKBQPEDESA-N 527.628 7.381 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325205 CTPHQZBOKLFNEI-NOZRDPDXSA-N 534.323 5.954 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1 587868889 WNVANVFJRGFETP-UHFFFAOYSA-N 502.405 5.050 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@H](c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962474993 NEUIKPFZVGEDCP-NOCHOARKSA-N 597.627 7.007 5 1 KKBF Nc1c([C@@]2(c3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)oc2cc([N+](=O)[O-])ccc12 963207162 ZUNJEQTYVIATCO-OSPHWJPCSA-N 566.319 6.140 5 1 KKBF CC1(C)CC(=O)C([C@H](c2ccccc2F)[C@@H]2C(=O)CC(C)(C)C[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)C1 963219978 UWERUCPDTFZCCD-SPCCVOENSA-N 861.876 8.167 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cn2cnc(Cl)c2Cl)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230770 IBEHDNQEICEAQA-UXCMTWRGSA-N 748.507 7.055 5 1 KKBF CC(C)(C)S(=O)(=O)c1ccccc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231825 ZMPGJZFAFCUIOT-BHBYDHKZSA-N 701.710 6.131 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc(F)cc1)C1=C(COC1=O)N3 1772602591 NYTKBEHWVSDVJY-VWLOTQADSA-N 501.510 5.535 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCCN(C)c1ccccc1 4080356 CMAKUYHNLUXEDS-SVBPBHIXSA-N 526.634 5.269 5 1 KKBF CO[C@H](COCCCCCCCCCCC(=O)c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 13602606 JBIKARTVZIORPO-RUZDIDTESA-O 516.636 5.252 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)C(C(F)(F)F)=N1 26484854 REZGJCFSFINHNY-LJAQVGFWSA-N 638.643 6.977 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCC4=C3C)[C@@](O)(CC)[C@@]1(C)O 26671925 VKLVHLNXWJFZPZ-BUFFKOELSA-N 598.744 5.943 5 1 KKBF COC(=O)[C@H](CCSC)NC(=O)c1ccc(NCc2cncn2Cc2cccc([N+](=O)[O-])c2)cc1-c1ccccc1 27517637 WRDJJRLDGHNXER-NDEPHWFRSA-N 573.675 5.143 5 1 KKBF CCCSc1ccc2c3c(C(=O)OCC(=O)OCC(F)(F)C(F)(F)F)c(=O)nc-3c3cccc1c32 71281966 JUHFRBMBESYUMH-UHFFFAOYSA-N 513.440 5.128 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 82136043 KLOSBHCAUSTZIQ-UHFFFAOYSA-N 525.565 5.443 5 1 KKBF COc1c2c(c3c4c1CCNc4c(-c1c4c5c(c(OC)c6c(c5c5ccccc15)OCO6)CCN4)c1ccccc13)OCO2 85976998 MENINHFAENXWBW-UHFFFAOYSA-N 584.628 7.377 5 1 KKBF biogenic,in-vitro COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 105139227 FBNMKENFXAAHJN-UHFFFAOYSA-N 641.773 5.808 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)C1 105163347 JXAKPCIRWVPQKJ-XWNGJAJRSA-N 505.663 6.185 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCC4CCCCC4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198026 QNFRUQHXTFKBSU-UHFFFAOYSA-N 531.638 6.852 5 1 KKBF O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(O)c12 150612292 QOPCJPHSPVTXPK-UHFFFAOYSA-N 738.418 8.421 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169361218 LMUCJWBRRNQUEC-CAJZEKQKSA-O 878.996 6.848 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 208286158 RVDCVHDWRJLXKM-IOSPBWAASA-N 607.832 7.771 5 1 KKBF C/C=C/C[N@+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N@@+]5(C/C=C/C)CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@@H]75)C2 253656764 YJZAFOHWUCTBKL-WGNBPPKXSA-N 696.980 6.813 5 1 KKBF C[N@@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253780493 MRILNLAGSIYBMM-BOEJRQSLSA-N 699.036 10.342 5 1 KKBF O=C(c1ccc(OCCN2CCOCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299857857 DEJONHSBCOJCNX-LABVJWKOSA-N 618.690 5.081 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912127 UMLZPAVZQXMZKJ-HJPZBMOMSA-N 638.765 5.057 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1)C(C)C 586919602 GSXKIGRUHDINGO-UWLWOEOESA-N 737.882 9.382 5 1 KKBF O=S(=O)(Nc1ccccc1-c1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc2c(c1)OCCO2 586950089 PNJRXCPAJKMSBX-UHFFFAOYSA-N 507.571 6.108 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(SC(F)(F)F)cc4[nH]3)c-2cc1F 587172922 QNOBRRVUITXUQZ-UHFFFAOYSA-N 780.779 9.608 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1 587225178 SADARHGVEKDNQL-LQFQNGICSA-N 675.789 6.751 5 1 KKBF COc1ccc(C)cc1NCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587229131 PTLXRZHIBVQUKX-UHFFFAOYSA-N 549.583 6.207 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2OC)c([N+](=O)[O-])c1 587611217 ZVDJAWBIBRWOBU-IZEXYCQBSA-N 620.636 5.835 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](CC)n3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663443 FOFVNMWVIGPQHL-RUZDIDTESA-N 560.655 5.880 5 1 KKBF O=C1c2ccccc2[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962927508 VWRSVKYOLAQZCC-ARPOTICCSA-N 624.609 6.071 5 1 KKBF CCCCCc1ccc([C@@]2(c3cccc(Br)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963211496 CBJHFMDHBHYFJU-JYBRNLSSSA-N 806.666 9.256 5 1 KKBF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1COc1cccc([N+](=O)[O-])c1 963446165 HULVCWPMLPSLGZ-QCENPCRXSA-N 577.593 5.905 5 1 KKBF CCOC(=O)c1cccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)c1 963579848 JFSZIWHWIWYYQJ-PGUFJCEWSA-N 668.628 6.735 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(c3cccc4c3N(CCC4)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797662 ZTPITJOORRSILA-NXVGIJDASA-N 699.720 5.152 5 1 KKBF CC(C)C(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 1857571152 DAGXYTHYUOHWKK-UHFFFAOYSA-N 502.496 6.214 5 1 KKBF O=[N+]([O-])c1cccc(-n2cc(CN(Cc3cn(-c4cccc([N+](=O)[O-])c4)nn3)c3ccc4nc(-c5ccccc5)c(-c5ccccc5)nc4c3)nn2)c1 1911575465 MKTFYVOMORSJTN-UHFFFAOYSA-N 701.707 7.148 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]2(O)C(C)(C)C[C@H](OC(C)=O)C[C@]2(C)O)C(C)(C)C1 2356671155 PIVVUNZKWKBKGV-UPEHLRCMSA-N 686.974 9.855 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4052724 PLLLREXODNNODP-JTHBVZDNSA-N 518.784 6.006 5 1 KKBF COc1ccc(-c2ccn(C[C@H](O)c3cc(F)ccc3Oc3nc4ccc([N+](=O)[O-])cc4cc3Cc3ccccc3)n2)cc1 42989187 WHWIIZKEMZAMPJ-YTTGMZPUSA-N 590.611 7.271 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)cc4)n3)n2)cc1 103203209 OTMXKKXQNJGUQH-UHFFFAOYSA-N 551.419 7.441 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCOC(C)C)c2cc1OC 105139264 WGRPCQGFOOMNGL-UHFFFAOYSA-N 596.729 5.359 5 1 KKBF O=C1[C@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccccc3F)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 150558541 FIKRIUCAGHACBV-KZNYZXKZSA-N 713.853 7.504 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253920467 BKXPSTDRLRHBDC-CLGPCEASSA-N 596.039 5.967 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299818452 UNNYHGFSXOIDCD-SACGYSQDSA-O 786.899 5.577 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(OCn4cc(Cl)cn4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587082902 YLKKUNYEMYFSMH-UHFFFAOYSA-N 578.968 6.398 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587262637 HGEALCJHQAGHMW-OAHLLOKOSA-N 529.509 5.548 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cc(C)cc(C)c3)c2c1 587621771 ZODPSHVODVJBKL-UHFFFAOYSA-N 508.556 5.063 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc([C@@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)o2)c(Br)c1 962635764 IUORGNGQOQBCAP-DWACAAAGSA-N 530.422 6.454 5 1 KKBF CN1CCN(Cc2ccc([C@@]3(c4cccc(Br)c4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963219646 HTFWBUROAOGPNE-HQLCZOSHSA-N 848.707 7.271 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12 1772604727 AZRHKOKLZALSIL-XIFFEERXSA-N 727.626 7.418 5 1 KKBF COc1c(O)cc2oc3c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1857571971 JIJIQNLEECOJJY-HYARGMPZSA-N 546.704 8.324 5 1 KKBF Cc1ccc(-c2nc([C@@H](c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1 1857744618 PATJPJDXWYOFPK-UUWRZZSWSA-N 561.645 9.051 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356614510 XKZNJISAWCILGX-XXKIVBBDSA-N 552.887 11.433 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356706667 PLJYVKKYUDKQLT-UHFFFAOYSA-N 558.935 12.581 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 19685795 XVIXARVAOCTOLU-PLMWSYFISA-N 610.711 5.793 5 3 KKBF in-vivo O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4077914 FXAZEFRFLRWTHF-UPVQGACJSA-N 562.793 5.734 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4207854 OQKQMUORQJYYTG-AHWVRZQESA-N 535.984 5.683 5 1 KKBF O=C(NCCOc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4208452 LQNBNBOGWKMVFP-JTHBVZDNSA-N 500.338 5.189 5 1 KKBF O=[N+]([O-])c1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc([N+](=O)[O-])c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 27519507 JGOYNYPZPJAGDM-UHFFFAOYSA-N 552.550 7.806 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)[C@@](C)(O)CCC=C(C)C 40164403 BMVRDJXDSMPZGO-FFSYTKQZSA-N 570.902 11.104 5 1 KKBF endogenous,in-man C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 42804802 DOFYAVLOCYRMIV-ULTRRKBWSA-N 622.722 6.313 5 1 KKBF biogenic COc1ccc(CCN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5sc34)cc2)cc1 45169114 KIQYBURZNKEJRN-UHFFFAOYSA-N 522.670 6.393 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 59207224 NDQJOTBVTPZBKX-KVAFJYRMSA-N 554.903 11.967 5 1 KKBF in-vitro CN1CCN(CCc2cc3cc4c(=O)n(CCN5CCCCC5)c(=O)c5cc6c(CCN7CCN(C)CC7)cc7cc8c(=O)n(CCN9CCCCC9)c(=O)c9cc2c2c3c(c45)c6c7c2c89)CC1 150571284 LAZPWTIRZJPNGP-UHFFFAOYSA-N 913.180 5.697 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(OCc4csc(N)n4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165377743 BNFUAQQHKWTUAF-UHFFFAOYSA-N 933.598 7.826 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627588 TXHQKABDMABERL-QTICOLEHSA-O 789.112 10.072 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 169713980 OCBZSBUOYIQXSP-YOTLLIAWSA-N 609.723 6.858 5 1 KKBF COc1ccccc1CN(C)CCCN(C)CCCNCCCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1 169718678 SUIMARUJTPHLCU-UHFFFAOYSA-N 604.843 6.307 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl 253636778 BEWOOQVZCJXCHR-WPVYDPPMSA-N 733.954 10.005 5 1 KKBF CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N@@+]2(C)[O-])s1 261113495 IJFBNGVHZYYNAH-YFUNHYBTSA-N 541.636 5.272 5 1 KKBF C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1 474605885 GPWXMRXOHJVIAK-ZKVCXLDKSA-N 532.662 6.171 5 1 KKBF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586938103 UROYZDXTGPZELP-XMMPIXPASA-N 615.689 5.618 5 1 KKBF Cc1nc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2cc1Br 587172875 OGRHEXDEGSBRSN-UHFFFAOYSA-N 774.626 8.462 5 1 KKBF O=C(NC1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236816 OCDYWBORDMRBHC-UHFFFAOYSA-N 510.594 6.949 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587577080 QXFMYCJYXOIWLV-SHQCIBLASA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3c(C)cccc3Cl)c2c1 587617195 BUOLZZKTZCFGBL-UHFFFAOYSA-N 528.974 5.408 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@H](C(=O)O)c3cccc(Cl)c3)c2c1 587618757 UFHZTIVLGKUMIY-RUZDIDTESA-N 626.474 7.076 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1 961778783 RUURRZDPTWDAAG-QFIPXVFZSA-N 558.433 5.436 5 1 KKBF CON/C=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963014832 KAEBVDZDJTXGON-OHYBZWOJSA-N 642.543 6.030 5 1 KKBF COc1cc(Cl)ncc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229173 HFIRIJYMVVXEMR-WNCULLNHSA-N 646.996 5.615 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 775253 NZIKTGVANTUHNZ-UHFFFAOYSA-N 535.528 5.444 5 1 KKBF Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCOc1ccc([N+](=O)[O-])cc1)C2 49073456 MUMHULYEMXDVHD-UHFFFAOYSA-N 506.411 5.604 5 1 KKBF COc1cc2c[n+]3ccc4c(OC)c(OC)ccc4c3cc2c(-c2ccc(-c3ccccc3)cc2)c1OC 68247006 XRSWZGAAAMUJIL-UHFFFAOYSA-N 502.590 7.100 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 85965444 DJOWTWWHMWQATC-NCOPCNLYSA-N 602.900 8.713 5 1 KKBF endogenous,in-man COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)O)cc(C)cc6c(=O)c5c(OC)c4c3OC)c1)C[C@H](C)OC2=O 95579464 LERCZBSIEBJUJE-ZDUSSCGKSA-N 586.549 5.311 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCOc3ccc5nc(C)n(-c6ccc([N+](=O)[O-])cc6)c(=O)c5c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 96940265 NFDFBSFFGLQQOR-HQWAKXSNSA-N 792.798 5.698 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4C(F)(F)F)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190270 WYTQJRUIUPLQTB-UHFFFAOYSA-N 593.587 7.490 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 146908411 DJEFCAOKPOZPIP-WGGBDISSSA-N 594.756 7.467 5 1 KKBF Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150544574 LZYKCQZQQWLMKM-UHFFFAOYSA-N 929.819 8.502 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cc1 586953880 RBHCFWZBGSCPDS-OUKQBFOZSA-N 787.807 6.143 5 1 KKBF CCCCN(Cc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193029 PVORABJDMOQGTI-UHFFFAOYSA-N 527.628 7.211 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576416 OMVNZCKBEPXGBY-LBNVMWSVSA-N 527.485 5.369 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587694242 PTTSCSUMGJBEKP-IPQOISQHSA-N 510.190 6.629 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587752601 SDWFJDAWFRWZHB-GTJPDFRWSA-N 504.356 5.858 5 1 KKBF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587930828 PYSMYNHDHXPDSU-HEIROHQZSA-N 532.552 6.299 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237167 NPOKBWMTZAPBMJ-VVXVWDIVSA-N 782.762 7.319 5 1 KKBF CCCCc1ncc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]1 963239193 OIWYDYRPSCZCNT-LBNVMWSVSA-N 627.610 5.624 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](CCC(C)(C)[N+](=O)[O-])(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369385 XLIACEBDNJPPJZ-DYKQPOOOSA-N 699.598 7.583 5 1 KKBF CN1CCC[C@H]1CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1 1772644375 NROQDQDUDAQCNP-FQEVSTJZSA-N 582.496 5.342 5 1 KKBF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Br)c([N+](=O)[O-])c2)nc2sccn12 1857607069 GSMVXOLBVJOJIN-UHFFFAOYSA-N 575.441 5.095 5 1 KKBF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c(c(=O)c3cc12)c1c(=O)c2cc3c(cc2c(=O)c1c1c(=O)c2cc5c(cc2c(=O)c41)[C@]1(C)CCCc2coc(c21)C5=O)[C@]1(C)CCCc2coc(c21)C3=O 1857751216 KHPGHFDDGVWCQK-RATTXREYSA-N 948.936 8.420 5 1 KKBF CC(C)=CCC[C@@H](C)CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC[C@@H](C)CCC=C(C)C 2356462828 GMJBUMYIDFXVIA-MAZIBIHTSA-N 544.952 13.546 5 1 KKBF CC(C)=C[C@H]1C[C@@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1cc(O)c1c(=O)c3cccc(O)c3oc21 2356504798 FZZGQDIWKXCOQI-YJDVNGEMSA-N 620.610 7.038 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356747424 RPYWOLOXAHTZJG-DAACUDPOSA-N 731.027 8.538 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4079943 RJOVNAZPVAXDHD-FYYLOGMGSA-N 563.872 5.284 5 1 KKBF Cc1cccc(C)c1N(C(=O)c1ccccc1Cl)C(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N1CCOCC1 13471186 LRWQOJYFZBJAOO-VWLOTQADSA-N 507.974 5.112 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529613 PFTOPROBKUKIKJ-ZADIWHOSSA-N 531.696 7.407 5 1 KKBF O=C(c1ccc(F)cc1)N(C[C@@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 49778173 BDLIUAXYTCOMLC-VAVYLYDRSA-N 720.069 7.813 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 82136096 ASQQQZXFAYHYGM-UHFFFAOYSA-N 511.538 5.055 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82148551 VNCODIPFZKDMFB-GDYWIIFWSA-N 513.642 5.815 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 95577610 SFLIECHJLLVUSY-KVQDIILNSA-N 545.565 6.376 5 1 KKBF CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)NCCCCCC3CCN(CCCC(=O)c4ccccc4C)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1 150563089 JVQOGOFHNQGEAR-UHFFFAOYSA-O 872.187 8.632 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NN(C(C)C)[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C(C)C)[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169305779 BMYFBYFERJMAPA-JMHGJIQUSA-N 997.163 12.188 5 1 KKBF C[Si](C)(C)c1ccc(-c2c3ccc(-c4cc(Br)cc(Br)c4)nc3nc3nc(-c4cc(Br)cc(Br)c4)ccc23)cc1 195514086 FGVVIYYLAPLBHV-UHFFFAOYSA-N 797.259 10.774 5 1 KKBF C[N@@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253782535 SMOUFAGGAGLPGE-KFHGCFCWSA-N 600.847 7.611 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255208609 DYUUPIKEWLHQGQ-UKFVNMELSA-N 584.885 9.615 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C/CC(C)(C)O 255268153 SSZVJOJPPUPCBF-VPPBIHRLSA-N 582.913 11.534 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 299822391 IKNZTCAURQRTCY-ISLYRVAYSA-N 599.724 6.924 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(C)C 586919171 AIDNECGNOZJIMU-YXCBDYHYSA-N 759.679 8.956 5 1 KKBF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586947195 YLQACSAUOFSDBS-FQEVSTJZSA-N 625.659 5.278 5 1 KKBF CC(C)C[C@H](Cc1cccc(Br)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586982808 QJXGBKUCTUVOHH-LJQANCHMSA-N 611.492 7.980 5 1 KKBF N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587080678 SKHZTWFDXGEYIV-QHCPKHFHSA-N 564.985 6.222 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc3nc4ccccc4nc3cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257292 FCSVNDJAVQBAAX-MADSVWGPSA-N 880.049 6.649 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)CC1 587341272 YKMRIYAJYFYXAF-DLFZDVPBSA-N 577.609 5.771 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512915 PUMHBBYUBMVXIL-HVOSOHGQSA-N 525.557 5.632 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc2c1oc(=O)c1ccccc12 587607988 ILBWPNMIGXRAFS-GGRMCNRUSA-N 508.526 6.148 5 1 KKBF CC1(c2ccc(F)cc2)CC2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963219131 GZBXNNTYNQPYDK-FSOCYVASSA-N 653.619 6.555 5 1 KKBF Cc1cccc2c1[C@@](c1ccc(Cl)nc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903930 LDJHPIXDPGCNCE-DFHRPNOPSA-N 538.000 5.880 5 1 KKBF CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1772602786 ZHCCIJNKMYSLRS-UHFFFAOYSA-N 788.908 10.852 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(F)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857568915 JOUHJOPILLOMSI-LIGDEFGWSA-N 682.781 8.015 5 1 KKBF O=C1S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1 1857649114 JYNCKLFAJJPRMK-SJIPCVTESA-N 628.751 6.815 5 1 KKBF C=Cc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)C(=O)[C@](O)(C(=O)OC)c4c3nc(c2Cl)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(CC)=C1C 2356312951 NOJKTIALMGBASA-RAQMTJFGSA-N 921.664 13.722 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216447 SFRGORYSMVIRDD-BULFRSBZSA-N 523.030 5.388 5 1 KKBF CC(C)C1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1 26638581 OXDMFICMRHFYME-YTTGMZPUSA-N 649.836 6.176 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)ccc2c1=O)c1cc(F)cc(F)c1 49918256 BQFPVRVACLJEQT-UHFFFAOYSA-N 695.787 6.178 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558533 ZZSZQATYGVHNLZ-PUMLCSCDSA-O 807.127 12.240 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 85882829 RNQDFWZVKBSPOZ-UHEZBZMCSA-N 584.885 9.518 5 1 KKBF endogenous,in-man C/C(=C\C(=O)OC(C)(C)C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 103221551 GQPGXBKABVUGCP-FMIVXFBMSA-N 501.841 6.462 5 1 KKBF O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 105227442 PWQSWKLPHDWAPZ-AMGIVPHBSA-N 563.079 5.650 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)C1=NCc3ccc(cc3)CN=C3C=CN(Cc4cccc(c4)CN2C=C1)c1ccc([N+](=O)[O-])cc13 377848806 ZFLVLBGXPLRZKY-UHFFFAOYSA-N 582.620 6.863 5 1 KKBF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc4)nc(O)c23)C1 587038238 NQELYAXQJIIHKS-INIZCTEOSA-N 528.641 7.219 5 1 KKBF COc1cc(Cl)cc(C=O)c1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587064877 IAQWJMFOJWDNLX-UHFFFAOYSA-N 570.941 5.898 5 1 KKBF COc1ccccc1Nc1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587239907 BDGFAGZPBNESOD-UHFFFAOYSA-N 569.573 7.264 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587576418 OMVNZCKBEPXGBY-LEAFIULHSA-N 527.485 5.369 5 1 KKBF CCCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1NC(=O)OC(C)(C)C 587621568 VYMBMOOBMZDYCD-UHFFFAOYSA-N 504.565 5.185 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587847027 FLGDPRVMKKOPRP-LFVRLGFBSA-N 519.392 5.094 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1ccc([N+](=O)[O-])cc1)(c1ncc(C(F)(F)F)cc1Cl)N(C)[C@H](C)C2 962571930 PFCWADZJIXNEHN-SHACYNPGSA-N 521.923 5.848 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccccc2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963103252 ZUWRORZTUFNRCE-GYRBTIRXSA-N 666.774 8.033 5 1 KKBF CCN1C(=O)[C@@H]([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)c2ccccc21 963215492 BJODVNPFVSESCP-VDLUWRPTSA-N 706.664 5.550 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(Br)[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222778 LRCPGIFWKLTUPB-WIOPSUGQSA-N 649.410 5.649 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc3ccccc3nc2N2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225869 BSFIVRHCNLNEBJ-UZNNEEJFSA-N 715.719 7.097 5 1 KKBF COCOc1cccc([C@]2(c3cccnc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230363 XSIHLPIHEHMDGG-YAYIQTBWSA-N 718.675 6.139 5 1 KKBF CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(C(=O)OCC)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963233662 KELYGBVSHYCASY-MRFARIQKSA-N 784.731 5.622 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963376991 BZLXJSRRYHDRGP-QPPIDDCLSA-N 665.702 7.683 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(c3ccc([N+](=O)[O-])cc3)c3oc4nc5c(c(-c6cccs6)c4c3N)CCc3ccccc3-5)nc(Cl)nc21 963928904 QFHFMSHCPMTELZ-WBCKFURZSA-N 781.298 9.247 5 1 KKBF Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)cc1 1857540398 UALHSTRZZDSJIP-LFIBNONCSA-N 506.522 5.093 5 1 KKBF CN1CCN(c2ccc(-c3ccc4ncc5ccc(=O)n(-c6cccc(C(F)(F)F)c6)c5c4c3)cn2)CC1 1857565248 IPXKWCLGNKSEKG-UHFFFAOYSA-N 515.539 5.372 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C 2356388350 BHONBYIDLOVJEW-KDQUBTEHSA-N 705.124 13.427 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCCN(C)c2ccccc2)cc1 2480512 FUQPOMIONJJBIS-UHFFFAOYSA-N 520.973 5.835 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208754 XGZSHEWAETVFDP-JTHBVZDNSA-N 563.872 5.284 5 1 KKBF COc1ccc([C@H]2[C@@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 64549729 SQZLNIAJCUCCDV-GXFPKFJOSA-N 621.646 5.330 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C[C@H](O)C1 166244433 NESMADWTULLJTN-ZEUFLQAFSA-N 548.855 11.133 5 1 KKBF O=[N+]([O-])c1ccc(NCCCCCCCCCCOc2cccc3c2CCC[C@@H]3CCCN2CCN(C3CCCCC3)CC2)c2nonc12 169336993 QDYKZGMVHOKXKD-WJOKGBTCSA-N 674.931 8.893 5 1 KKBF CC(C)=CCC[C@@H](C)CCC/C(C)=C/C=C\C(C)=C\C=C/C=C(C)\C=C/C=C(\C)CCC[C@@H](C)CCC=C(C)C 238770454 GMJBUMYIDFXVIA-RSZJYFIRSA-N 544.952 13.546 5 1 KKBF CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255269507 SZCBXWMUOPQSOX-SWNYRNHMSA-N 600.884 8.970 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299871408 YLGQOVYZQBBMRD-QNGWXLTQSA-N 802.987 9.465 5 1 KKBF Cc1onc(-c2nc3c(C(F)(F)F)cc(Br)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080455 VNQPBFJDWUXGHX-UHFFFAOYSA-N 505.638 5.114 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(O)c4[nH]3)c-2cc1F 587173339 YHNGKIISSRARIE-UHFFFAOYSA-N 696.714 7.702 5 1 KKBF C[C@@]1(c2cc(Br)ccc2[N+](=O)[O-])c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962572698 QDDTZTMYYCXGPN-MVSFAKPFSA-N 614.452 6.276 5 1 KKBF COc1cc([N+](=O)[O-])c(F)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963001388 BFUAFCRKZXVMIC-ZJSXRUAMSA-N 523.904 5.118 5 1 KKBF Cc1cc(O)cc2c1[C@@]1(C=C(c3ccccc3)O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219704 HZNWKQHVKLNHHG-UDAPDHLFSA-N 727.682 7.160 5 1 KKBF COc1ccc(C(=O)N2CCC3(CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963221008 JMGOZJOXBWCVNC-PMERELPUSA-N 708.680 5.609 5 1 KKBF Nc1ccc(Cl)cc1[C@@]1(c2ccccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226703 PKTYVTVMGQECGS-WOGQQFDQSA-N 725.085 7.136 5 1 KKBF CSc1ccccc1CC[C@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228456 RUDVLKPUGNEOOX-QQLMSYFVSA-N 749.773 8.206 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(-c2cc(-c3ccccc3)c3ccc(Br)cc3n2)cc1 1857545093 OLMCZDWDWAOQEL-UHFFFAOYSA-N 529.394 6.823 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356821602 GCXBXWWEWBJRPU-NOPVECSPSA-N 771.059 11.948 5 1 KKBF CC/N=c1/cc2oc3cc(NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058982 SMSZVCCFMNFKFZ-BFWSTZJASA-N 545.684 5.392 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4=O)[C@@H](CCC(=O)O)[C@@H]3C 44350858 VXQJOBPGFSBBSA-JXFKEZNVSA-N 548.643 7.046 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135423 AMVIJUDBVGZKJI-MSOLQXFVSA-N 527.547 6.333 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82214825 CLGUWKLIWGQLSS-RTBURBONSA-N 508.022 6.011 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85562970 YYYCQUMNFMNDSO-CDPCTNMASA-O 887.257 14.133 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)C(C)(C)C[C@@H](O)C1 86038440 IFYMEZNJCAQUME-ZVWPMUIKSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5cc6c(cc5-c5ccc(Cl)cc5)OCO6)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165212781 DVWWUWQQAPHUQY-UHFFFAOYSA-N 873.816 8.037 5 1 KKBF CN(C)CCCc1c[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c12 165368260 AZXICZIPDATREM-UHFFFAOYSA-N 952.619 9.759 5 1 KKBF O=C(Nc1ccc(F)cc1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccc(F)cc1 169312900 PNDOUDZSHFYCRA-UHFFFAOYSA-N 539.498 6.230 5 1 KKBF CCCN(CCC)C[C@@H](O)c1cc2cc(Br)cc(Br)c2c2cc(C(F)(F)F)ccc12 169337955 BFZRDDDCVMNKGK-OAQYLSRUSA-N 547.253 7.692 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N@+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 253635512 MKZBCJVAPJMUCL-WLTNIFSVSA-N 749.138 8.715 5 1 KKBF O=[N+]([O-])c1ccc(C2=C[C@H](c3ccc(OCc4csc(-c5ccccc5)n4)cc3)NC(=S)N2)cc1 299850648 CNIYRBXVDYCJOL-XMMPIXPASA-N 500.605 5.857 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc(/C(=C2\C=CC=N2)c2cccn2B(F)F)cc1 299870441 YGHHNNCBCIJMJS-WASYMBJWSA-O 702.697 10.284 5 1 KKBF in-vivo CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cc5nc6ccccc6nc5cc4[nH]3)ccc2s1 587034186 QOEZTXMBVORUIZ-UHFFFAOYSA-N 511.563 5.206 5 1 KKBF CC[C@@H](Oc1ccccc1Cl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587061465 HAXFLPOFSNDGRK-XMMPIXPASA-N 540.959 7.028 5 1 KKBF O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587159000 URRVYDHUDSYRTG-UHFFFAOYSA-N 570.532 7.131 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587434693 YNDIYYACAXGUBU-WVXBCFDCSA-N 513.546 6.392 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Br)cc3)c2c1 587617136 ATTLXGDMCPKMBA-UHFFFAOYSA-N 516.373 5.623 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)C(F)F)c2c1 587619504 HVVACQGKXQEEHD-UHFFFAOYSA-N 501.467 5.000 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587726412 XGWJMTIWRFZHCP-KPWVOAKYSA-N 509.734 6.705 5 1 KKBF O=C(Nc1ccc(N=c2c3ccccc3[nH]c3cc([N+](=O)[O-])ccc23)cc1)Nc1cccc(C(F)(F)F)c1 653779535 OIDMUPZOFRUPIV-UHFFFAOYSA-N 517.467 7.125 5 1 KKBF COc1ccc([N+](=O)[O-])cc1O[C@H](C)[C@@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475005 NINJWOVINUPKJE-QBHLMYNQSA-N 609.635 5.942 5 1 KKBF CCOC(=O)CCCC[C@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963928374 LSPOBLCEWNNVKI-HKBQPEDESA-N 623.110 6.113 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165294 YBUXFQUGNPBZPS-YNBHEIDWSA-O 570.728 6.432 5 1 KKBF endogenous,in-man O=C(NCC1CCCCC1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 82147643 HXAURAGFKZKWLK-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@@H](C)C4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163695 YDRKQRWIARUERX-HDICACEKSA-N 501.612 6.333 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CCCCCOc3ccc5nc(C)n(-c6ccc([N+](=O)[O-])cc6)c(=O)c5c3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 96940270 APIYWRNLSLWJTF-KXICPUGRSA-N 806.825 6.088 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104960954 FXXAPOMCQUDWRB-DEOSSOPVSA-N 550.706 5.757 5 1 KKBF C[C@H]1CCCC[C@@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105197975 YZCDLGUZUBKPDI-NYHFZMIOSA-N 540.476 8.140 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc(F)cc2)cc1[N+](=O)[O-] 165206464 NQFYRHPUCJHAMA-UHFFFAOYSA-N 833.427 8.448 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(OCc2ccccc2)c1 165401213 JHWFCLCTRHBZPT-UHFFFAOYSA-N 902.470 9.566 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C/CCCCN7[C@@H]54)C6)nccc3c2c1 169306548 RQLJFNBIQWTYFS-XCMRLPAVSA-N 593.772 6.764 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299818446 UNNYHGFSXOIDCD-RMVCAJOCSA-O 786.899 5.577 5 1 KKBF O=C(N[C@@]1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236805 NWOCOGNUZICSKW-YTTGMZPUSA-N 575.581 6.498 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587578722 XCBPUNTUTZNGEG-WNJJXGMVSA-N 513.502 5.899 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c(=O)c3ccccc23)c(O)c1 587665705 MQNRMFADKRSYBS-UHFFFAOYSA-N 661.781 5.825 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587771594 UHLBYYBYPOYFFG-MYGHRHJXSA-N 554.463 6.501 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587933190 VMIVCFRWLHUIIP-UZTOHYMASA-N 542.474 7.130 5 1 KKBF COc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 962965525 LFVKVBJGFXDPIP-HOYKHHGWSA-N 518.900 5.111 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 963146072 PGTZXIKXPHRNDK-CLOONOSVSA-N 529.546 5.493 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)N1 963197895 UPDZATYOGPOOSP-KKSFZXQISA-N 508.905 6.107 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(CN3CCCC3)c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227717 DQDSJHOUWKXDGC-MVNOZWHVSA-N 758.759 7.496 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(F)c(F)c2)(c2ccccc2CN2CC=CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242294 XVYDZLNLEPYJTH-JYBRNLSSSA-N 774.733 7.411 5 1 KKBF CC1(C)C[C@@H](O)c2cc(OCc3ccc([N+](=O)[O-])c(F)c3)c(OCc3ccc([N+](=O)[O-])c(F)c3)cc2O1 1772585924 HBFVQJVVBINSOX-OAQYLSRUSA-N 516.453 5.534 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356661622 JNTVTBGQHNNOKM-BDRFCXPFSA-N 572.918 10.419 5 1 KKBF O=C(NCCc1ccccc1F)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211558 KZMQJZAZLXTFKS-JTHBVZDNSA-N 502.329 5.491 5 1 KKBF CCCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)CCC 26839569 KIAIXTCRACIYJJ-FIRIVFDPSA-N 545.632 6.121 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2cccc(C(F)(F)F)c2)c(C(=O)c2ccccc2)c1 29321928 LVEPNUWZXQJDNG-CAPFRKAQSA-N 653.613 8.328 5 1 KKBF CC(C)C[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(I)c(O)c([N+](=O)[O-])c1 95607003 WLCGSJMVYZKTJG-GPAQJTEUSA-N 784.714 5.028 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1 198564658 LJCFZGSEPCINDX-NRFANRHFSA-N 553.640 6.159 5 1 KKBF COc1c(OCCCCN2CCSCC2)cc2oc3cc(OCCCCN4CCSCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206918018 DLBVQMSIYMGVAZ-UHFFFAOYSA-N 725.030 8.093 5 1 KKBF Brc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N@@+]5(Cc7ccc(Br)cc7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)cc1 253680037 XDSPKYGOPLCTEA-NBUDWAOJSA-N 926.838 9.586 5 1 KKBF CC1=C([C@H](C)SCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C([C@@H](C)SCC(=O)O)=C5C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C 253754474 MYBAHHUMANJQEZ-YADHBBJMSA-N 746.908 7.240 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 255218482 HSOIPJLINDKQOV-ADOVYSKQSA-N 568.886 11.028 5 1 KKBF CC(=O)O[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(C)(C)OC(C)=O 255272004 URFNYMOYBWPEEF-OMXGLWAYSA-N 652.960 11.855 5 1 KKBF CC1(C)CCC(CN2CCN(c3cccc4c3CCN(c3ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(OC(=O)OC(C)(C)C)c3)C4)CC2)=C(c2ccc(Cl)cc2)C1 261071591 AEURTCXCYMZBIA-UHFFFAOYSA-N 983.629 9.868 5 1 KKBF FC(F)(F)c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@@+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 261184509 WZFIEHXKZQVWLZ-IYTSYEOJSA-N 903.024 9.734 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(C)C 586923180 ZUAWKWFQVBVQQY-PTUDZPHGSA-N 715.228 8.847 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(CNc3ccc(C)cc3)c2c1 587617609 GMXFNJAQACQFLC-UHFFFAOYSA-N 621.513 7.236 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Nc3ccc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663405 DDGQSNKFUMSYLO-UHFFFAOYSA-N 543.624 6.473 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 587866005 AJDRBPZTTWRGRE-UHFFFAOYSA-N 560.510 5.365 5 1 KKBF COCCCN1C(=O)[C@]2(c3cc(Br)ccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963236572 MSNABAKBUVKLLD-IVUOSGLUSA-N 773.549 5.858 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O 2356540340 UVCQMCCIAHQDAF-AWSIMMLFSA-N 741.154 12.434 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CCC1=C(C)CCCC1(C)C)=CC=CC(C)=CCC1=C(C)CCCC1(C)C 2356574841 PLSSRZDNOWBOPS-UHFFFAOYSA-N 538.904 12.830 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=Cc1cc(Cl)c(O)c(Cl)c1 2356626510 AYYMOZKFHXOJRU-UHFFFAOYSA-N 719.834 13.269 5 1 KKBF Cc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3cccc(Br)c3)=NO4)c([N+](=O)[O-])c2)cc1 38151118 ADHUBQSVPOKOFG-UHFFFAOYSA-N 563.452 5.759 5 3 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 775248 FZCVYNGSDDYNGN-UHFFFAOYSA-N 519.485 5.156 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 2478415 NLASPUJUIPNGCP-UHFFFAOYSA-N 533.556 6.301 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4053923 LDYBEZKTGFHYET-RSXGOPAZSA-N 523.973 5.106 5 1 KKBF CSc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 27752756 TXUSMUFYBFYEOX-ZGVLTOMGSA-N 502.589 5.411 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C(C)C 95571666 LXIVZPOCRKSIDH-JJKYIXSRSA-N 514.427 6.349 5 1 KKBF CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C\CCNC5=O)cc2)CC1 96172331 JFTKGZRCDQJJDR-IHWYPQMZSA-N 768.937 6.121 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 100823720 WBXYNQBROQPCES-BTWBFPQQSA-N 600.884 8.970 5 1 KKBF endogenous,in-man O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 101146260 FBJFIBZGNZBQSD-PMERELPUSA-N 625.106 6.839 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 169713979 OCBZSBUOYIQXSP-GADTUSCJSA-N 609.723 6.858 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C\C=C\C=C/C=C\C=C/C=C\C=C/c1ccc(O)cc1 238789095 AOZBVYBGGHRXJX-RVNIFCENSA-N 650.944 11.962 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(NC(=O)[C@@H](N)CCCCN)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299865062 NCAYHIQCURUYNZ-COCZKOEFSA-N 901.132 10.113 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(F)cc(F)c4[nH]3)c-2cc1F 587173044 RTSUVRRIIWAABC-UHFFFAOYSA-N 716.695 8.274 5 1 KKBF COc1cc(C)c(N)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587249494 MPYYRQXYELYAPM-UHFFFAOYSA-N 507.502 5.411 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Cl)cc1[N+](=O)[O-] 587540656 BHAVNWBMYKZZDF-GGXMVOPNSA-N 531.948 6.718 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587542040 HVTLUQFKYYTSEY-LEAFIULHSA-N 501.922 6.476 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C(=O)c3ccc(Br)cc3)c2c1 587618143 NPVLQJSCFJYHLT-UHFFFAOYSA-N 685.350 7.309 5 1 KKBF COc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 962953782 KDOCLNCZMHKZSG-QHCPKHFHSA-N 550.965 5.570 5 1 KKBF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 963008450 CCURKANRWDJPIN-BHDXBOSCSA-N 626.065 6.867 5 1 KKBF Cc1ccc([C@@]2(c3ccc(Cl)nc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229256 TWFOFSPISLIVQK-SDZGCHGRSA-N 707.095 7.118 5 1 KKBF COc1cc(CN2CCC3(CC2)CCN(c2nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s2)CC3)cc(OC)c1 1772632034 MDQFRMQROKNMIM-UHFFFAOYSA-N 578.613 5.483 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4c(=O)c5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5oc43)c2)[nH]1)C(C)C 1857607142 TYVYZNCZWIYSPX-VEVNFNBLSA-N 830.943 6.968 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccccc1OC 4204838 MGEWISXGJGSYAP-UKILVPOCSA-N 509.946 5.064 5 1 KKBF Cc1cc2c3cc(C)c(O)c4c(=O)c5c(c(c6c7c(c(=O)c(c1O)c26)[C@H](C)O[C@H](C)C7)c43)C[C@H](C)O[C@@H]5C 14693325 IIMXJHNJKQEIJM-SYMSYNOKSA-N 510.586 5.968 5 1 KKBF biogenic O=C(O)[C@H]1CCCN1c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F 27870360 DMWYIAZSRCQJQI-QGZVFWFLSA-N 532.441 5.012 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85744643 YLUSVJDFTAATNS-WKZCFDBFSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 85965440 DJOWTWWHMWQATC-YNNRUKCASA-N 602.900 8.713 5 1 KKBF endogenous,in-man CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnn23)cc1[N+](=O)[O-] 95584296 YDPYFEODKAREKS-JGCGQSQUSA-N 827.437 7.000 5 1 KKBF COc1cc(C[C@@H]2c3cc4c(cc3CC[N+]2(C)CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]2(C)CCc3cc5c(cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)OCO5)OCO4)cc(OC)c1OC 150557629 FYYXBQQQWPIISS-FPKCLEPESA-N 975.529 7.458 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)Cc3ccc5ccccc5c3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 150610309 NWKDLGADBFXXLH-HWRCDAILSA-N 624.649 6.435 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NC1CCN(Cc2ccccc2)CC1)OCc1ccccc1 163552568 CNQJZWBXPQRKEM-HKBQPEDESA-N 684.819 5.694 5 1 KKBF Oc1ccc([C@H]2c3c(O)cc(O)c4c3c(cc3cc5c(cc34)O[C@@H](c3ccc(O)cc3)[C@@H]5c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1 197225239 KIIUAQZEFIVUKI-YWXYPARDSA-N 678.693 8.181 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 257457496 JRHJXXLCNATYLS-UJBYKTPKSA-N 584.885 9.615 5 1 KKBF endogenous,in-man O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173046 RVJVHYGOMZIKDL-UHFFFAOYSA-N 867.835 10.267 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587200227 FXQDOAPILCWZKG-DHUJRADRSA-N 656.787 8.276 5 1 KKBF COc1cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c(OC)c([N+](=O)[O-])c1 587261242 ZUTOKNIHRVHHEZ-UHFFFAOYSA-N 504.396 5.566 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1ccccc1Br 587620144 XUYCBSGRLIIVOP-UHFFFAOYSA-N 530.400 5.877 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3N)c(-c3ccccc3)c2c1 587621020 LSVVDIAHSGZBGT-UHFFFAOYSA-N 514.563 5.802 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587666604 DRIRHTZOIXWKAO-UHFFFAOYSA-N 566.618 5.074 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])cc1OCc1ccccc1 587749151 XOGMIIUFMQWJOB-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccccc2[N+](=O)[O-])N1C(=O)c1ccc(Cl)cc1 963024461 VCVWNFXFKSIVCI-NTQWTMKNSA-N 602.043 6.016 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])c1 963224999 ADTIYWXIPVGHJG-AFPLUKJUSA-N 776.667 7.046 5 1 KKBF CCc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963239289 OYEJIVLPUGZUEA-RPLLCQBOSA-N 615.620 6.182 5 1 KKBF COc1cccc([C@]2(c3cccc(CN4CCSCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239330 QADJGBNIGJPHFW-HQLCZOSHSA-N 802.862 7.318 5 1 KKBF CC(C)=C[C@H](C)CC=CC(C)=CC=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356669310 WNSZZXFZFSZZEW-PSXMRANNSA-N 532.856 12.184 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4053931 LDYBEZKTGFHYET-AOYPEHQESA-N 523.973 5.106 5 1 KKBF N=C(c1ccc(Cl)cc1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1 26504277 YJDLLJQHBXNMCO-UHFFFAOYSA-N 515.762 5.237 5 1 KKBF CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)OC(C)C 26969351 ARGBVTGOTDHPIJ-NPJIAGGLSA-N 552.653 5.693 5 1 KKBF COc1c(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 29123467 AQGXTLILNHITKU-RUZDIDTESA-N 607.038 5.656 5 1 KKBF CC(C)(CN1C(=O)c2cccc3c(N)ccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3c(N)ccc(c23)C1=O 49784151 ZRZYJKQIJCPZNO-UHFFFAOYSA-P 734.986 6.815 5 1 KKBF O=C(Oc1c(Br)cc(Br)cc1CNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl 58649815 WKUUVOPOQKZMFY-UHFFFAOYSA-N 568.605 5.922 5 1 KKBF in-vitro C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 82148072 HJUVLMXEYZLPHU-NNWNLIPWSA-N 520.033 6.118 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN(CCCNC(=O)OC(C)(C)C)CC3 95575174 UEVAJTHHLOQZTE-UHFFFAOYSA-N 510.631 5.300 5 1 KKBF O=c1nc(SCc2ccc(F)cc2)n(Cc2ncc(C[N+]3(Cc4ccc(F)cc4)CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2 95589705 SQDPQNXQCBIZSE-UHFFFAOYSA-N 782.903 9.592 5 1 KKBF C[N+](C)(C)CCC[Si]1(C)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 195267001 AMBXWZYEYJEUKY-UHFFFAOYSA-N 500.782 8.475 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 255252447 OFNSUWBAQRCHAV-IJSYATMJSA-N 584.885 9.759 5 1 KKBF in-vitro CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(C)C 586919169 AIDNECGNOZJIMU-MJKDIEOLSA-N 759.679 8.956 5 1 KKBF O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(S(=O)(=O)Nc5ccccc5Cl)cc4[nH]3)c2)cc1 587272593 VWQNSVWZBMSAOH-UHFFFAOYSA-N 520.954 6.385 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(CC(=O)c2cc(C)cc(N)c2O1)C4)[C@@H](CCC(=O)OC)[C@@H]3C 587396540 LMQHSQAZHQGPCU-FJZOOHAUSA-N 695.864 9.063 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(OCCCC(=O)O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCC(=O)O)cc1C4=O 587485983 XSZBMFUIPUDGIN-MFERNQICSA-N 762.811 9.239 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3F)c(C(=O)C(F)(F)F)c2c1 587618449 QIHRVKYSCCUNIZ-UHFFFAOYSA-N 537.447 5.437 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H]3CCCN3C(=O)OC(C)(C)C)c(CCCC3OCCO3)c2c1 587621071 OHQJXWPJWVKYLS-HSZRJFAPSA-N 630.720 5.653 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])nn3Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(O)c1 587663167 WYJSYPULAXCOOJ-UHFFFAOYSA-N 629.117 6.671 5 1 KKBF CC[C@@]1(CSc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032528 WVGGCKANIKCZCS-NEKDWFFYSA-N 550.036 6.279 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](C2CCN(Cc3cccnc3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212507 FVPBOXOUQHTEDJ-XDFJSJKPSA-N 679.686 5.817 5 1 KKBF COC(=O)[C@]1(CC(=O)c2ccc(OC)cc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224778 MTWXBGCJOONFSO-AIJWEMPKSA-N 741.662 5.128 5 1 KKBF CCc1oc2ccc(C(C)=O)cc2c1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227596 CXDNNEXWYPGEHG-SXSCYYOBSA-N 705.676 7.244 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(COc3ccc(Br)cc3Cl)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239314 POMWTWPYACXRFB-GMCHKSTQSA-N 790.963 8.146 5 1 KKBF CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)c4cc(O)ccc4C[C@@H](C(=O)OC)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)CC1 963367965 NSYYTBINLWODFK-YCCSSRHFSA-N 719.791 6.692 5 1 KKBF CC[C@H](C)CCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)OC[C@H](O)[C@H]1O 2356521462 ZBOMTHMFCQJEHX-IPLGBDMPSA-N 817.117 11.010 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356620731 DCWLOCNJVDYFMA-BBYJNERKSA-N 568.886 10.788 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=CC[C@H](CC=C(C)CO)C2(C)C)C1(C)C 2356655682 KLRUZCOWGGBNGT-ULAMMPMNSA-N 689.125 14.455 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 768806 ANRJQJLLOVPYIQ-PIPMEXSNSA-N 549.411 5.119 5 1 KKBF O=c1c2cc(I)ccc2nc(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1Cc1ccccc1 1660355 QYDRGKDTLPBIOI-UHFFFAOYSA-N 560.329 5.017 5 1 KKBF Cc1cc2c3cc(C)c(O)c4c(=O)c5c(c(c6c7c(c(=O)c(c1O)c26)[C@@H](C)O[C@@H](C)C7)c43)C[C@H](C)O[C@@H]5C 14693323 IIMXJHNJKQEIJM-CAOSSQGBSA-N 510.586 5.968 5 1 KKBF Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27736888 LJPHTAJZQWQDMB-LOSJGSFVSA-N 540.041 5.524 5 1 KKBF O=C(Nc1ccc2cc3ccc(NC(=O)c4cccc5ccccc45)cc3nc2c1)c1cccc2ccccc12 43065515 AGTVAMGZSRMSAU-UHFFFAOYSA-N 517.588 8.199 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)C(C)(C)O2 49823234 MFDPNQGBTUGUEQ-ONJOSTBXSA-N 646.523 7.561 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1 85599703 FXILFHWSQWCPCS-RJLXQHJHSA-N 664.949 9.345 5 1 KKBF CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3ccccn3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1 96928305 WWENZQRXUNKHJQ-UHFFFAOYSA-N 659.143 5.873 5 1 KKBF O=C(CSc1ccc([N+](=O)[O-])cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1C(F)(F)F 103267742 HPEOQMAYOZPTET-HSZRJFAPSA-N 553.518 6.190 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 104367194 WBXYNQBROQPCES-JSPOAGQPSA-N 600.884 8.970 5 1 KKBF in-man CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)CC1 105198439 VYKYSJZFJWAKFR-UHFFFAOYSA-N 555.447 5.818 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCCN3CCCC3=O)c2cc1OC 163914307 LOJAWIKNYBYGEB-UHFFFAOYSA-N 729.923 6.628 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@@H]43)cc1CC2 169337825 SMOUFAGGAGLPGE-LPOLJJELSA-N 600.847 7.611 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC[C@@H](CC=C(CO)CO)C2(C)C)C1(C)C 255267902 SRLTWXXKEIVCFJ-JOZCKANKSA-N 705.124 13.715 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586959427 NQJLTRJMQUZNBM-SANMLTNESA-N 543.693 6.946 5 1 KKBF CC(C)CCOc1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587055345 OXKBFAYBJNGJSQ-NRFANRHFSA-N 537.842 6.439 5 1 KKBF COc1cccc(-c2cc(C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)nc3c2oc2ccccc23)c1 587362330 HJCYERIMTGGERT-JTSJOTPCSA-N 584.584 7.309 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 587573012 ARGOIZOPHANRQD-SVEHJYQDSA-N 505.486 5.856 5 1 KKBF COC(=O)[C@@H](c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618840 WQCDJSVHFAYQNU-SANMLTNESA-N 606.056 6.511 5 1 KKBF COc1cccc(OCc2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)c1 587780582 DRGMUMFDCGSXNG-UHFFFAOYSA-N 584.584 7.100 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847222 SUXRXJRVHNGKNO-AMXDTQDGSA-N 507.812 6.925 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(c3ccccc3CC[C@@H]2c2ccc([N+](=O)[O-])c(F)c2)N1C(=O)c1ccc(Cl)cc1 963014338 KJRZCXLXUSOBLY-UQXRSUMOSA-N 610.041 6.994 5 1 KKBF CCCCc1ncc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)[nH]1 963239198 OIWYDYRPSCZCNT-LSYYVWMOSA-N 627.610 5.624 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(Br)cc2Oc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242242 XRBCPTSXRNNKIT-DITALETJSA-N 752.530 8.113 5 1 KKBF CCOC(=O)c1cccc([C@]2(c3cccc([N+](=O)[O-])c3)c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)c1 963579847 JFSZIWHWIWYYQJ-DHUJRADRSA-N 668.628 6.735 5 1 KKBF CC(C=CC=C(C)C=Cc1ccc(C)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C 2356390211 UKQDELXQDGFRFW-UHFFFAOYSA-N 528.824 11.718 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C 2356558968 SAMDWZZPFXLYCV-PKDXBGGPSA-N 713.012 9.343 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356863571 VGYBPNLGYKXQFA-ZZCVPUAVSA-N 799.113 12.647 5 1 KKBF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208513 NZZNEKOHOPCVJI-XJABCFGWSA-N 549.411 5.119 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4274782 LZVFVRQJGTXCCK-FGZHOGPDSA-N 527.927 6.477 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4295180 FVTOARAAECSYRF-UIOOFZCWSA-N 532.037 6.028 5 1 KKBF Cc1cc([N+](=O)[O-])ccc1NC(=O)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 26820383 HBAZYEVCASKUKH-MGBGTMOVSA-N 580.689 5.847 5 1 KKBF CCN(CC)CCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27196283 DALGJTKYDUTGMX-UHFFFAOYSA-N 633.721 5.889 5 1 KKBF O=C(CN1CCOCC1)N1CCC(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 72148888 APOWQGDXINRTKI-UHFFFAOYSA-N 677.727 6.811 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+]2(Cc3ccc(Cl)cc3)CCCC2)cc1 95560135 XBJVFFSOHGDXIL-PMERELPUSA-O 608.159 5.271 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163964405 KZDOJVWLEKGWPV-UHFFFAOYSA-N 648.764 7.120 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c(OC)cc(O)c2c(=O)c3ccc(OC)c(OC)c3n(C)c12 238741841 IGMHABRPZUQJJA-HXUWFJFHSA-N 557.599 5.636 5 1 KKBF CCCCCC[C@]1(O)c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c2-c2cccc(O)c2)C=C3)[C@@]1(O)CCCCCC 253803020 BBZYPNYYJKFNPX-ATMVKLMESA-N 881.086 12.992 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586933405 NZNNNYHTSUKROT-MGBGTMOVSA-N 724.847 6.831 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)C[C@H](C)O1 586968236 LZNLVJGAKVQQJM-STQMWFEESA-N 529.420 5.083 5 1 KKBF CCCn1cnc2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc(Br)c21 587003261 HVRALGHIDZOCFQ-UHFFFAOYSA-N 609.436 7.034 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010637 LWOJZDVPWYGJBB-NDMOFAPJSA-N 584.852 5.864 5 1 KKBF O=C(O)c1cc2[nH]c(COc3ccccc3C3SCCS3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587038778 BQHREDWFRPTWBC-UHFFFAOYSA-N 582.659 6.903 5 1 KKBF COc1cccc([C@H](C)Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587931032 LQCLQVDEVPLSAS-MRXNPFEDSA-N 520.541 6.200 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O 587935665 FAGYNBOPZKVCEY-KTZLZUQGSA-N 841.793 8.969 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C 936069820 RIDGLTKNIODKLC-UZIZNPDHSA-N 550.871 11.523 5 1 KKBF in-vitro COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1CSc1ccccc1 963214668 LSKGNPHVVMEFHZ-SHUZPENHSA-N 733.755 7.859 5 1 KKBF Cc1cc([C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1O 963221313 XHMXCIWJDZPJPW-VHRGECNRSA-N 687.661 6.775 5 1 KKBF CCOC(=O)CCC[C@]1(C2CCCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231629 YHSTZSAPAYFFIS-IVUOSGLUSA-N 687.702 6.588 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2)(c2ccc(Br)cn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242172 WSTMHBJXDIYDGB-IVUOSGLUSA-N 737.519 6.918 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)CC(=O)N3 1857757427 WTYUJTCBNWNXJC-MRXNPFEDSA-N 511.496 6.520 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356462463 SOJPSAAQYLMNHS-JIJJYNHRSA-N 785.119 11.084 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@H](CC=C(CO)CO)C2(C)C)C1(C)C 2356528155 SRLTWXXKEIVCFJ-CRCOQUFZSA-N 705.124 13.715 5 1 KKBF COc1ccc2c(c1)c1c3c[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C 25979269 XBZAHUFBLFQQSC-UHFFFAOYSA-N 747.000 7.999 5 1 KKBF CC(=O)Oc1c(C2=NN(C(C)=O)[C@@H](c3ccccc3[N+](=O)[O-])O2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 98082120 RISBMRQNJJWWEB-SSEXGKCCSA-N 579.594 6.098 5 1 KKBF CCOC(=O)C1=C(COCCc2cccnc2)N=C(COCCc2cccnc2)/C(=C(/O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 100050582 FYEASYPEMSRMKD-CSDVYFTRSA-N 616.671 5.065 5 1 KKBF O=C1c2ccccc2[C@@](O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 101405098 PLMKMNORAQBERX-FVVBACEJSA-N 521.013 6.206 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105165089 HLFJVSZVIVPUES-UHFFFAOYSA-N 549.553 6.734 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2-c2ncc(-c3ccccc3)s2)c1 105191300 IGKWZFKALXLWAL-UHFFFAOYSA-N 533.535 7.473 5 1 KKBF Cc1c(C(=O)N2CC(C)(O)C2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150571924 XUESFBCOLDLXLJ-RRHRGVEJSA-N 977.654 9.088 5 1 KKBF O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)c2c3c([nH]c4c(OS(=O)(=O)O)cccc43)c(O)c(-c3ccc(O)cc3)c2n1CCc1ccc(O)cc1 155400792 VAAPUJDOWGMLIU-UHFFFAOYSA-N 742.762 7.793 5 1 KKBF CN1[C@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 253780526 KXBXDZYJMQUZDY-LAJGZZDBSA-N 536.575 5.616 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1F)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183269 TTZUHMSWPUSRCD-ZMXGZRKYSA-O 520.665 5.117 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914417 VYVLSKLPFSBNLJ-CRJWXKLPSA-N 670.851 5.564 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257461 LCOVTWNGPYWMKX-IGVIHKOPSA-N 836.977 5.454 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)c(=O)c3ccccc23)c(O)c1 587663993 VBJBFFQEQZKWJZ-UHFFFAOYSA-N 610.667 6.944 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/C=C2\N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587707280 STGZXLMVFIIPMK-IELJCJOHSA-N 554.382 6.656 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1[N+](=O)[O-] 587744870 GGWOAYUHFGOPRF-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587845426 RBTOCHVVRHPOFG-DXPJPUQTSA-N 551.441 6.264 5 1 KKBF O=C(O)CCCC[C@]1(c2cc(F)c(F)c(F)c2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233886 KYKVWEXJDTZMFI-HOYUZMNJSA-N 753.614 6.914 5 1 KKBF O=C(NN1C(=O)CS[C@H]1c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1 1772613567 XRPLLJLTQGKIOE-MHZLTWQESA-N 509.547 5.210 5 1 KKBF CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 2356436554 QDCQOKGGYSYLJF-ZSMALTCISA-N 829.307 16.544 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@@]56CCC[C@@]4(C[C@H](O)[C@@H]5C[C@H](O)[C@]4(CC[C@H](CCc5ccc7cc8ccccc8cc7c5)C4)C6)[C@@H]3C[C@@H]3CCC[C@]2(O)[C@H]31 2356849699 PLUQTIJTQLHSNB-GKXYTHARSA-N 742.101 9.938 5 1 KKBF C[C@H]1CCCC(C)(C)[C@H]1CC[C@@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C 31356951 YECRYLBCIYSJSO-UHPBUGLWSA-N 535.002 9.962 5 1 KKBF in-man Cc1c2cc(NC(=O)NCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C 58582235 OGCXHFGLUPJGDS-UHFFFAOYSA-P 558.686 5.508 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)(C)O 59745721 YBUVIHJIZVAODP-ZDVIUYNHSA-N 574.934 11.552 5 1 KKBF in-vitro CCc1cnc(-c2cnc(NCc3ccc(OC(F)(F)F)cc3)nc2-c2cccc([N+](=O)[O-])c2)s1 82163758 YZJWPSXEVPJMFY-UHFFFAOYSA-N 501.490 6.248 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560732 SYWDYGPSRLFGGR-IOJMYNHSSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CCCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC 95537942 JUGNWHXPPPKKAL-URLMMPGGSA-N 775.878 5.518 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2Cl)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 100908181 MZNUNTIEUOYNNT-PZFYLCKJSA-N 605.094 6.560 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@H]([C@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105175852 MIGKNCHHBWKVIH-ZMSGYCMXSA-N 529.641 5.516 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118930054 JCHKLFCNHHFXFB-QUCHXXQFSA-O 607.966 7.115 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCCCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1 138876048 NDRDPOLTZPQUOD-XMMPIXPASA-N 555.727 5.372 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183017 JYDSUQVEIACYOY-ZMXGZRKYSA-O 537.120 5.632 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)c(F)cc2[nH]1 586948045 DBRNZQYAQBTFMF-UHFFFAOYSA-N 505.325 5.149 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OC(C)C)c(Br)cc2[nH]1 586948805 OSWWZRZDSFIRNG-UHFFFAOYSA-N 545.415 5.797 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@H]3c3ccc(Cl)cc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587054511 HTJWTZXVXGGIHY-UWXQCODUSA-N 730.604 9.423 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587108442 QMQZXKHIMFMVNS-MHZLTWQESA-N 590.533 7.452 5 1 KKBF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2F)c1 587144122 QJBJVKNSLWWESO-UHFFFAOYSA-N 616.557 7.025 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587326999 NXELICRHMAFCSY-LITSAYRRSA-N 547.922 6.182 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587549952 UEPFISOQHOLARX-PXDATVDWSA-N 521.913 5.219 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](CC)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587664166 XRNYVNZNEMKORN-RUZDIDTESA-N 546.628 5.572 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587860334 UBTACQNWDXJKLM-UHFFFAOYSA-N 567.838 6.607 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936303 IAKDUNAQEZSUQL-FCSNSAQZSA-N 886.831 6.143 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C[C@@H]2CCC[C@H]2C(=O)O)(c2cccc(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213278 GTTZYFXLKYNJCN-IRLCVTQRSA-N 786.588 7.366 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C=COc3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216948 CMCTXAYDIABQFS-OOOSNSGVSA-N 666.555 5.527 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C(F)F)([C@H]2CCCCC2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224770 MTVHXCIABNDCFH-WKKRKKRISA-N 651.575 5.689 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(F)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4 1857615163 DXMXDJNSAXPFRL-LIGDEFGWSA-N 761.677 8.777 5 1 KKBF CSc1ccc(/C=C/c2ccc3c(NCCN4CCN(C)CC4)c4[nH]c5ccccc5c4nc3c2)cc1 1857760660 BDGUOFIXZAJDAU-BQYQJAHWSA-N 507.707 6.421 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356636707 RIDGLTKNIODKLC-UHFFFAOYSA-N 550.871 11.523 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356662157 DQUASIRQTBWOEF-YDAXCOIMSA-N 568.886 10.714 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4208830 GKCVDGZKHKQGNA-UPVQGACJSA-N 579.915 5.572 5 1 KKBF O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)c(F)cc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 28870792 AENRPVCRFWMCPW-UHFFFAOYSA-N 502.282 5.233 5 1 KKBF COc1ccc(CCN(C)C)cc1[C@H]1C=C(C)C[C@@H](c2cc(CC[N+](C)(C)[O-])ccc2OC)[C@@H]1C(C)(C)O 33830399 XSNVSMMJCXGEQW-CKIYMEHHSA-N 524.746 5.529 5 1 KKBF biogenic,in-vitro Cc1c2cc(N)ccc2c2ccc(N)cc2[n+]1CCCNCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 80077077 GATXRFOTZQOPDG-UHFFFAOYSA-P 650.875 5.838 5 1 KKBF in-vitro CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100735952 DYUUPIKEWLHQGQ-SBNGAJEYSA-N 584.885 9.615 5 1 KKBF CCCCOC(=O)/C=C/COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 103207664 URUKCZNWDCISDQ-SNAWJCMRSA-N 501.841 6.116 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 104374377 RZEVGLVRLUDYEA-ZOVKDVMNSA-N 600.884 8.970 5 1 KKBF in-man CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 105176294 VQZBMVLMBLTDBM-UHFFFAOYSA-N 530.028 6.331 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc(F)cc4[nH]ccc34)cc2[N+](=O)[O-])CC1 165239686 NPQNOIKFAPBOBM-UHFFFAOYSA-N 884.475 9.072 5 1 KKBF C[N+]1(C)C[C@@]23C4=C5C6=C7[C@@H]8C9=c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c4c4c2c2c%24c%25c(c%10c(c%11%15)c%10c%16c%19c(c%25%10)c%10c%20c%23c4c%24%10)[C@@H]2[C@H]9[C@]73C1)[C@H]1C%22=C2c3c(c6c(c-%13c3[C@H]([C@H]%14%17)[C@@]23C[N+](C)(C)C[C@]%21%183)[C@@H]%128)[C@@H]51 169352377 FZJKQOLMUSCAPT-OYBWSJPZSA-N 872.986 11.690 5 1 KKBF in-vivo CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@]1(C)C6=CC=C(C(=O)OC)[C@@H]1C(=O)OC)c(C)c-5c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c4=O)[C@@H](CCC(=O)OC)[C@@H]3C 253666534 OPUXRDYSQMEQIK-KLOMDWQSSA-N 945.914 8.728 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 253667078 KMSFONJYUATCJB-GMLACDLVSA-N 873.192 13.026 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 255259586 PNUMJYSPLIEPOC-WBSCVRBLSA-N 715.028 9.399 5 1 KKBF CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H](c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1 299848350 MPZILEAILJCTEU-NDEPHWFRSA-O 555.740 5.779 5 1 KKBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 586947958 DEVSPCZDODDXRG-UHFFFAOYSA-N 577.413 5.117 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587117202 FDXQHBHRFNNHBL-UHFFFAOYSA-N 560.488 5.986 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)cc([N+](=O)[O-])c1 587136359 YTEUIJZEQLDRTJ-UHFFFAOYSA-N 510.241 6.914 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)nc4ccc(C)cc4c3Cl)c2c1 587618742 SZGFMJAIZQEZEO-UHFFFAOYSA-N 565.051 6.603 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4cnc([N+](=O)[O-])n4)cc3)c(=O)c3ccccc23)c(O)c1 587663390 CGOCIJQRKNLTOF-UHFFFAOYSA-N 595.660 5.412 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587692454 KTJIXBAIYKJVTL-AMXDTQDGSA-N 510.190 6.629 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587838405 CLLRSVXJUYJWCD-DAOPMYJZSA-N 585.835 5.550 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(C)Cc1ccc(Br)cc1[N+](=O)[O-] 961777199 OBLYNRAFQKDGQB-RUZDIDTESA-N 516.436 5.967 5 1 KKBF O=C1c2ccccc2[C@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962721746 WMRAZPYRLAUYIL-AUSOSSAASA-N 576.653 6.477 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CCC2OCCCO2)(c2c3ccccc3cc3ccccc23)N1 963172119 CNRXLQCNKJEWEA-NGQVCNFZSA-N 570.007 7.051 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229415 WCLVVGQXCGFIKB-RYYLMTPBSA-N 745.653 5.827 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](CCNc2cccc([N+](=O)[O-])c2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963363039 BQLRFWMPCLXJRK-DFUITMLUSA-N 748.630 8.158 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963378568 GSTXKORFUCXIOH-ZGAWMTGXSA-N 750.782 6.823 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]3CCCCN3C)c3ccccc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774899 GVUSWOHSTMOFSQ-VOLSFDEHSA-N 837.715 7.696 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(Nc3nc(-c4cccc([N+](=O)[O-])c4)nc4ccccc34)cc1)CC2 1772590327 GMFKWECVDFVOMV-UHFFFAOYSA-N 561.642 6.567 5 1 KKBF CCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857542630 AENIIUCVSBGKDF-CLLDFNAGSA-N 693.845 7.326 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Br)cc32)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857561003 SVOBPIZAYZLIJQ-OIHKZJFISA-N 679.535 5.340 5 1 KKBF COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857599215 YTLXXIDFSHWLQF-VRAYXWLRSA-N 613.751 7.170 5 1 KKBF CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356427406 YYAZSYBBIFIQJT-LHEWISCISA-N 550.871 11.519 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2481690 PVEJAHDDXZRJLJ-UHFFFAOYSA-N 526.376 6.595 5 1 KKBF CC(=O)Nc1ccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cn1 165244715 KBPOWMBYRCIWQG-UHFFFAOYSA-N 886.472 8.137 5 1 KKBF CN(C)C(=O)COc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165376588 PQKYIXQQSLPZAE-UHFFFAOYSA-N 897.451 7.454 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CC[N+](C)([O-])[C@@H]5C2)OCO4)CCN1C 205776794 JOWDDWCZVCXMSG-DSWUZCRVSA-N 622.718 6.887 5 1 KKBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@H](NCc2ccccc2)[C@H]1O 253694584 BESWMZDSFHPGGD-RYWOQLOESA-N 558.638 5.482 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183021 KDRPLPCXUIBXLY-FPQPTYHCSA-O 520.665 5.117 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])cnc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586905066 XWIDUAHNZAOHMG-SUTLWFPMSA-N 574.810 8.806 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(S(=O)(=O)Nc5ccc(Cl)cc5)ccc4[nH]3)cc2)nc1C(F)(F)F 587118297 LGRWDGZJHMIZIR-UHFFFAOYSA-N 576.944 5.856 5 1 KKBF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587171939 CHSBHOAMHFBDJS-UHFFFAOYSA-N 787.849 7.247 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3Cc4cc(F)ccc4O3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587174980 UZANZVFBUJGAGC-AREMUKBSSA-N 508.461 5.660 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587226468 TYXVLOCHXIVVNJ-HSZRJFAPSA-N 543.580 6.785 5 1 KKBF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(CCCc4c2cc2ccc5cccc6ccc4c2c56)[C@H]1[C@@H](c1ccc(O)cc1)O3 587312304 MFEPGPSNLVAUBZ-PGPFGBPOSA-N 686.713 5.025 5 1 KKBF Cc1ccc([C@@]2(c3ccc(Cl)c([N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587324913 AYBRMTRZBWBLOF-IAPPQJPRSA-N 503.913 6.704 5 1 KKBF COC(=O)c1c(-c2ccccc2C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620227 SJRPJOVHINFTIX-UHFFFAOYSA-N 549.483 5.358 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 962982572 BFJMVQNJSUQTIG-UMSFTDKQSA-N 628.081 6.196 5 1 KKBF C[C@@]1(c2sc(-c3ccccc3)cc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221420 XTOKKIXXZKYFOL-GOOPYHEFSA-N 692.706 7.043 5 1 KKBF Cc1c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 963240653 RKZRMRVCPUGCRO-UNVMMQEESA-N 769.723 7.778 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(Br)c(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242183 XBEORMKEQFZVJU-XUZZJYLKSA-N 700.907 7.036 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COCc6cn(Cc7ccc([N+](=O)[O-])cc7)nn6)[C@@H]5CC[C@]43C)[C@@H]2C1 1857635342 QXKPHDKEAKYCJY-UKCHDQOYSA-N 905.110 9.185 5 1 KKBF CO[C@@H]1C=C(C)[C@@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](OC)CC2(C)C)C(C)(C)C1 2356706649 OZILPOACCXVHBN-CCUSMBMVSA-N 596.940 11.712 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)C 2356817820 DNPRIYMVZCTVPK-PLEHUXPXSA-N 799.113 12.584 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2481563 AJWMGNHKRPNETD-UHFFFAOYSA-N 560.777 6.578 5 1 KKBF CO[C@@H](COCCCCCCCCCC[C@@H](O)c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 13602615 QJQUHKJNZZIVDW-IZZNHLLZSA-O 518.652 5.102 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3cccc4cccc(c34)C1=O)C2=O 25991176 ZXQVQYUVDBPBBV-UHFFFAOYSA-N 668.923 6.806 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c(C)c5[nH]c(cc1n2)c(C)c5C(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 29130702 AZJPKOKMYDZMHV-PFZMGBJZSA-N 720.823 6.909 5 1 KKBF CCCN(CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@H]1CC=C(C)CC1 66251578 GWSZOVRIINKFTA-YTMVLYRLSA-N 546.756 8.178 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85562570 QQIYXJBHMDYXHH-NMUBDWGHSA-O 839.213 13.469 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2c(C)ccc(C)c2C)C(C)(C)C[C@@H](O)C1 85566601 QKSYRDNACIUQLX-ZVAZNBHJSA-N 548.855 11.133 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85589184 ZPAYLLVKQCNXOK-VJECJITASA-O 811.159 12.688 5 1 KKBF in-vitro CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O[C@@H]5c6c(cc(O)c7c(=O)c8cccc(O)c8oc67)O[C@H]5C(C)(C)O)c(O)c4oc23)O1 85850700 PESVSEKBWYZQFT-KKLWWLSJSA-N 652.608 5.864 5 1 KKBF in-vitro CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)[C@](C)(O)C1 85953160 SCJRNAKKXUSBHB-AVRKXLGXSA-N 642.921 9.049 5 1 KKBF COc1ccc2[nH]c3c(C)cc4ccc(NCCN5CCC(C6CCN(CCNc7ccc8cc(C)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95537918 HZNGTORMNFQYNK-UHFFFAOYSA-N 773.038 10.844 5 1 KKBF C[N+]1(C)[C@@H]2CC[C@@H]1CC(=CCO[P@@](=O)(O)OCCCCCCCCCCC=C1C3CC4CC(C3)CC1C4)C2 101155510 HEDBTNFXJOBBAP-XLFLAOCESA-O 548.769 8.341 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc([N+](=O)[O-])c1 105163588 VHHQMVCNKDCVQE-UHFFFAOYSA-N 569.662 5.719 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccc5c(c4)OCO5)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190795 RAFJNBDTUYBZMS-UHFFFAOYSA-N 539.573 6.192 5 1 KKBF Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2S[C@@H]1/C=C/c1ccccc1 150592840 AJWWQCKGFSVCKX-JZNVJYDSSA-N 686.819 8.216 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 255284707 YLUSVJDFTAATNS-GPDIMSDWSA-N 600.884 8.970 5 1 KKBF COCCOCCOCC[N@+]1(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@H]5%17)[C@H]68 299811689 BYEHDDBDJURXQN-BFQCFIATSA-N 930.998 14.446 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586969384 QXUGNFBKLCWCHZ-UHFFFAOYSA-N 550.584 6.706 5 1 KKBF COc1ccc2nc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)sc2c1 587035520 RFKGQBGNFLWGQB-UHFFFAOYSA-N 535.537 6.130 5 1 KKBF CN(CCN(C)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)C(=O)c1coc2ccccc2c1=O 653804948 ZNBYLLWJVTVQIO-UHFFFAOYSA-N 592.530 5.508 5 1 KKBF Cc1c([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 962623321 CTLZHUNNZYUUDJ-DLLPINGYSA-N 532.600 5.816 5 1 KKBF COc1cc2c(cc1OC)CN(CC1=C[C@]3(C(=O)CO1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c3ccccc3-c3ccccc31)CC2 963215861 NIJMQVCXTVMKBR-KMAYNHJMSA-N 792.754 5.223 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(F)ccc(C(F)(F)F)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221991 KCLYKRGBPFLACC-WNCULLNHSA-N 685.514 6.855 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(c3ccccc3C(=O)[C@@H]2c2nc3ccc(Cl)cc3[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226562 OPYVJIJSXUKOBV-KEJQJTBPSA-N 772.126 7.222 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=CC=C(C)C=C1C=C([C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)C(=O)O1 2356541376 RWIFCBRKLSVYBB-VQFZAWHYSA-N 588.785 6.637 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 2356729924 RZEVGLVRLUDYEA-VGJLQNKPSA-N 600.884 8.970 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc(O)c4c(=O)cc(OC)oc4c3c1OC)c(O)c1c(=O)cc(C)oc12 2356787757 VRAXHZQGYCOOCL-UHFFFAOYSA-N 586.549 5.635 5 1 KKBF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@H]1CCCCCCC(=O)N[C@@H](CC(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 2356844830 AKLVTOVHAXAATO-ZRJFKUPHSA-N 586.770 6.602 5 1 KKBF Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4ccccc4)N(S(=O)(=O)c4ccccc4[N+](=O)[O-])[C@H]3C[C@H]2c2ccccc2)cc1 199361894 OZDMUBOCBAIJKF-SPQIZYAFSA-N 645.759 5.429 5 3 KKBF CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCCCC[N+](C)(C)C)ccc2[C@@H](c2ccccc2)[C@H]1O 13673008 MUXDOXWLOMIIML-JFHPUIQFSA-N 530.795 6.199 5 1 KKBF Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)c2)c1 42921347 KYFLIYLKGJJPKB-UHFFFAOYSA-N 536.596 6.717 5 1 KKBF CCCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC 49762628 MMCRCJDEHFMFFT-AREMUKBSSA-N 542.636 6.476 5 1 KKBF Oc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1 49776362 DWAODCOGLOBHOH-UHFFFAOYSA-N 630.751 11.029 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C 64624064 BIPAHAFBQLWRMC-OZOWXTMWSA-N 568.886 10.259 5 1 KKBF in-vitro COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1cccc(c1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3 84670007 IPWRXGBZCQPSDW-AJQTZOPKSA-N 652.832 7.452 5 1 KKBF CC[C@H]1N=C(C)/C(=C(/O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 100828616 DWPIULWADWSURU-FKIXUGDISA-N 636.749 8.293 5 1 KKBF O=C(O)CN1C[C@@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@H]6c8c5c4c(c-%14c8[C@H]%15[C@@H]%18[C@@H]%206)[C@@H]2[C@H]%13%10)[C@]73[C@@H]1C(=O)O 169298313 JGQCYTLLVMXXQL-LGRLCBGBSA-N 873.838 11.967 5 1 KKBF C[C@H](C[C@H](OC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)Cc1ccc([N+](=O)[O-])cc1)C(C)(C)O)C1=C2C[C@H](OC(=O)Cc3ccc([N+](=O)[O-])cc3)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 299812174 RWAJNBPXFUKIFO-NVLBYANLSA-N 980.121 9.900 5 1 KKBF COc1cc(N[C@H](C)CCCN=c2nc(-c3ccccc3[N+](=O)[O-])c(C(=O)OC(C)C)c(C)[nH]2)c2ncccc2c1 473113700 KFRMMBFMBDKWLI-LJQANCHMSA-N 558.639 5.597 5 1 KKBF O=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 473119475 AXXZTCGSSPDFLA-LJAQVGFWSA-N 572.427 8.249 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4ccccc4N(C)c4cc5c(=O)c6ccccc6n(C)c5cc41)[C@@H](C2)C3=O 587435740 JDJDETSRQYCRTQ-JPQMRUPTSA-N 500.554 5.473 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587620002 NRYAOJCGIBJLJF-UHFFFAOYSA-N 587.454 6.072 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)F)cc1 587620253 SVSJKKRGOCVXAL-UHFFFAOYSA-N 531.493 5.009 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1cc(OCCCN)ccc1-4 962636643 OHARYSKJMSXJAN-LMZLFOTCSA-N 762.954 8.679 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O 2356424495 QEATXFNUGGVKMK-PDJINYEXSA-N 664.924 7.034 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1C(C)(C)CC(=O)C[C@@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)CC(=O)C[C@]1(C)O 2356732762 UQPJAOBKQRHNHL-ZGRJFDBWSA-N 600.884 9.065 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356817490 DLQZTVOIVBOJQC-UBBNAMOXSA-N 757.032 11.694 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]5C)c(C)c4[C@@H](C)O)C(C)=C1CC(C)C 2356817818 DNPRIYMVZCTVPK-LUXRKADZSA-N 799.113 12.584 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4274572 XXJWMIZTSCYBPU-RPBOFIJWSA-N 518.010 5.638 5 1 KKBF COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4nc5ccccc5nc34)cc2)cc1OC 13603144 BEZUGFNZJAOBJX-UHFFFAOYSA-N 522.605 5.563 5 1 KKBF O=C(CCC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28464072 YBGOZUJDVQRSAZ-RNPORBBMSA-N 721.554 5.622 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccncc3)c21 28523172 VLXPCBOPPGTXDH-UHFFFAOYSA-N 605.721 5.900 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82216896 LCHMNQQBUFUSRT-JNWPTLATSA-N 539.677 5.050 5 1 KKBF COc1cc(O)c2c(O)c3c(=O)cc(C)oc3c(-c3c4cc(OC)cc(OC)c4c(O)c4c(=O)cc(C)oc34)c2c1 85561004 YPBKRWIKGTUGIL-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF endogenous,in-man C/C=C\CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC/C=C\C 150561849 IFUMJRUHZLNBFL-VZCZMAETSA-O 787.137 12.356 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 211253815 DQGDJLJBMQEHPI-KEMSXFRGSA-N 788.279 6.386 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 238745914 QQJYBIOINVHLKO-ZWXJPIIXSA-O 683.822 6.636 5 1 KKBF CC[C@@H]1CCCC[N@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3CC)ccc1-2 253694628 UXGPPDHCFWEFPK-BEHOWTNMSA-P 574.810 6.373 5 1 KKBF O=C(O)c1cc2[nH]c(-c3sccc3S(=O)(=O)Nc3cccnc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586953700 QJYRZIOFKFGDQL-UHFFFAOYSA-N 610.629 5.769 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(C(F)(F)F)cc4[nH]3)c-2cc1F 587172838 MNCMLPUZTMBSFM-UHFFFAOYSA-N 748.712 9.015 5 1 KKBF NC(=O)Nc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587243908 TXJVEOPBYOVNDL-UHFFFAOYSA-N 506.474 5.003 5 1 KKBF COc1ccccc1-c1cc(C(F)(F)F)nc(SCCCC(=O)c2coc3cc([N+](=O)[O-])ccc23)n1 587280203 NUPBUDXPFJHECS-UHFFFAOYSA-N 517.485 6.581 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1 587324982 BHWKZLWUVKFMCF-LMSSTIIKSA-N 517.940 7.012 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587790769 GJLPXEHYOROGEE-RFXYEXODSA-N 800.677 9.400 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1 587861595 VMXJJPDBZSZKOU-UHFFFAOYSA-N 505.840 5.072 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(Cl)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4cc3c2)[nH]1)C(C)C 653819620 IBDOLBGVBSCDQO-IZVAWUQISA-N 797.357 7.515 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(-c3ccccc3)n1)N(C)[C@@H](C)C2 962635639 MBCMFQUVXIYYSX-UPCLLVRISA-N 517.611 5.514 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1c(Sc3ccc(C(C)C)cc3)n(C)c3ccc([N+](=O)[O-])cc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795462 GJUTVQFWKDSTGC-BHVANESWSA-N 688.806 8.217 5 1 KKBF CC(=O)Oc1cccc([C@]2(c3cccc([N+](=O)[O-])c3)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963904714 RVUWESDJBWMLHO-OOWIMERYSA-N 560.603 5.757 5 1 KKBF COc1ccc(CSc2nnc(-c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1 1857608204 PBANWSBNXBYNPW-UHFFFAOYSA-N 500.502 6.221 5 1 KKBF COc1ccc([C@@H]2CC(=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1OC 1857654013 GVNJEIMZNOZSIJ-INIZCTEOSA-N 503.551 5.519 5 1 KKBF COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1 13603151 XAAKZWZYGLZUDL-UHFFFAOYSA-N 507.590 5.453 5 1 KKBF Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCC(=O)CC4)cc2)CCO3)cc1 13808554 FPEQNXXZVCEUFJ-UHFFFAOYSA-O 509.670 6.555 5 1 KKBF CCOC(=O)c1cc2cc(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c3ccccc3c2oc1=O 64527476 IDMKQDPFFGNWPP-UHFFFAOYSA-N 540.619 7.883 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccc(Cl)cc3)cs2)cc1 72179007 AVFKEKFMIQJECL-QHCPKHFHSA-N 539.842 7.490 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560132 DWNZYUCWYBDRIX-JXHRKKHCSA-O 835.181 13.021 5 1 KKBF endogenous,in-man CN(C)CCOCCn1c(=O)c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCOCCN(C)C)c(=O)c6ccc(c7c(N8CCCCC8)cc(c1=O)c2c37)c4c65 95547486 KZHZZOUIONBWEW-UHFFFAOYSA-N 786.974 5.100 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 95575203 DLYPEANLBWVOTH-CDSHQWRTSA-N 507.613 6.575 5 1 KKBF COc1ccc(C[N@@+]23CC[C@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@+]8(Cc9ccc(OC)c(OC)c9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1OC 253883895 PZQLMQHTASUMAA-PKGDPYIMSA-N 889.150 8.000 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@]34C[C@H]5[C@@H]6C[C@@H]7c8c(c9ccccc9n8C)C[C@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N7C 255195051 ANAQCJWFHODQAQ-WPFPFEGGSA-N 676.858 5.558 5 1 KKBF Clc1ccc(-c2nc(-c3ccccc3)c(Cc3nc4c5cccnc5c5ncccc5c4[nH]3)s2)cc1 587013605 SXIAWRRVKIFFPM-UHFFFAOYSA-N 504.018 7.694 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)O 587257711 OUOFTSLLFJUTPF-TXRMRCDXSA-N 822.950 5.146 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 587545217 OKOVCIVMFDGTQM-JYFHCDHNSA-N 508.313 6.513 5 1 KKBF Cc1ccc(OCc2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)o2)c([N+](=O)[O-])c1 587657450 XKXPBJKHWFIJQJ-UHFFFAOYSA-N 517.444 5.419 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587858261 PRFYHLZAYZNTEB-RKFFSXRUSA-N 575.441 6.789 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963778789 UGDRLKVNIBLOLZ-UUWRZZSWSA-N 678.094 5.000 5 1 KKBF O=C(NC1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)CC1)c1cc2cc([N+](=O)[O-])ccc2s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c1ccccc1Br)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4207287 GRQZLMKUTNSOCT-GMAHTHKFSA-N 558.772 5.148 5 1 KKBF C[C@]1(CNCc2ccccc2)C[C@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cc1ccc(O)cc1 6040560 UAOSXJFTICMPKG-LWKLBADKSA-N 563.698 6.555 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)c1=O)c(CC)c5C)C([C@@H](C)OCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC 29328271 LZOOUQTXCPEDBB-HWUUJZMBSA-N 721.943 8.774 5 1 KKBF CCCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC 49762625 MMCRCJDEHFMFFT-SANMLTNESA-N 542.636 6.476 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 49841360 MAVFEQVTWHDPTK-UHZIDRDGSA-N 645.630 7.273 5 1 KKBF CCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3 71329077 WOFAKYZCGNOULJ-UHFFFAOYSA-N 521.410 5.013 5 1 KKBF O=C1c2ccc(Br)cc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126299 BHGUKCNSTKOKTI-SANMLTNESA-N 557.828 5.657 5 1 KKBF CCCC[C@@H](CC)CNc1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2cc(OC)c(OC)cc12 82127462 MUMBCSSDBILJQC-HXUWFJFHSA-N 522.650 5.510 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@@H](O)C1 86049625 PKHJWTKRKQNNJE-RMFFBYKCSA-N 584.885 9.518 5 1 KKBF CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 95551307 IXCLOLJWTHJUCC-UHFFFAOYSA-N 843.040 12.871 5 1 KKBF O=c1oc2ccccc2cc1Sc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1-c1ccccc1 96930275 VTOZBCOUHDXNKU-UHFFFAOYSA-N 502.551 7.735 5 1 KKBF CN(C)c1ccc([C@@H]2C3=C(O)CCCC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 103947746 IDORBIULEJYSLL-OAQYLSRUSA-N 503.584 5.663 5 1 KKBF C[n+]1cc(Br)cc2sc(/C=C3/C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN4C=C/C(=C/c5nc6c(cc(Br)c[n+]6C)s5)c5ccccc54)c4ccccc43)nc21 150344772 GWVCJXATUHGZNE-UHFFFAOYSA-N 954.947 9.852 5 1 KKBF in-vitro CCOC(=O)C1=C(C)N=C(c2ccccc2)/C(=C(/O)OCc2ccccc2)[C@@H]1/C=C/c1ccc([N+](=O)[O-])cc1 169715055 JTRVEBOHWQQTPF-XPJRZRLCSA-N 524.573 6.551 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254092423 IBSRUZNQVVJFNR-SXGOMXFTSA-N 533.668 5.848 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 257515480 PROPHBCDMQAJMH-RSUSJTHISA-N 606.679 6.299 5 1 KKBF endogenous,in-man CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586938097 UROYZDXTGPZELP-DEOSSOPVSA-N 615.689 5.618 5 1 KKBF Cc1ccc(C(=O)Nc2cccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c2)cc1[N+](=O)[O-] 586987360 NQCOUHIYFRWJIU-UHFFFAOYSA-N 501.498 6.288 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(-c4ccco4)n(-c4cccc(Cl)c4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587068181 KLVGISBZMDRLBT-UHFFFAOYSA-N 615.001 7.611 5 1 KKBF O=C(N[C@@]1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236911 QFAFNZPACXLFFR-HKBQPEDESA-N 531.572 5.985 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C[C@@](F)(Cl)C(F)(F)Br)c2c1 587617109 AIBMVOHXRDIYAK-SFHVURJKSA-N 570.771 5.629 5 1 KKBF CCOC(=O)CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1[C@]1(O)[C@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@]3(Cl)[C@]1(Cl)[C@@]5(Cl)[C@]42Cl 587618123 NPKPSNNFQKDRLO-HEPNJDEQSA-N 938.108 7.632 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(C)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587664157 XJQSGBOQAOHCLW-UHFFFAOYSA-N 528.609 6.081 5 1 KKBF CCc1ccccc1NC(=O)C[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962622514 CBTANYIZOYZEIX-HKFHRXRESA-N 546.671 6.177 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 963146074 PGTZXIKXPHRNDK-DFBJGRDBSA-N 529.546 5.493 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1c(C)c(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n3ccccc13)NCC21CCOCC1 963186040 FTCWMCOMCKRGTO-HHHXNRCGSA-N 576.049 5.798 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc(Cl)c(Br)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215503 BJXSQHNJXQVRGL-HTOJEEBVSA-N 853.031 6.871 5 1 KKBF C[C@]1(c2sc(-c3ccc(F)cc3)cc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217012 CVTQFJQMYGBXTF-CZZIKKGSSA-N 710.696 7.182 5 1 KKBF COC(=O)[C@@H]1CC[C@]2(CN1C(=O)OCc1ccccc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963236742 NCCHRLPJOIVANT-MFTCSJQWSA-N 766.716 5.639 5 1 KKBF COc1ccc(C(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](SCCN)c2ccc(OC)c(OC)c2)c(OC)c1 1772578055 WTXPOQBWHAOADY-VPUSJEBWSA-N 526.611 5.029 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NC3CCCCC3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772642405 PJYUPICGPVJRBJ-UHFFFAOYSA-N 652.773 7.315 5 1 KKBF Cc1ccc2nc3c(cc(C(=O)NCc4ccc(-c5ccccc5)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1 1857647379 LLAQZQISXBGFAH-UHFFFAOYSA-N 569.640 5.711 5 1 KKBF CC(=O)OCC(=CC(=O)O)CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)[C@@H](C)CC(=O)CC1(C)C 2356392912 SSYNBGOGEBNNKP-VCTRWQRLSA-N 536.709 6.771 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384678 OXKNPDBMCGNOGH-GWRSVMHXSA-N 900.039 7.644 5 3 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154073 SBCAGRAEWJIQNQ-AZGAKELHSA-N 572.401 5.480 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 26189040 YTYFONCKNDOXFI-AJSFTGFASA-N 646.609 5.769 5 1 KKBF in-vivo COc1ccc(OC)c(-c2cnc(-c3cnc(N(C)CC(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 82174268 KAYLWUQIXLUNAF-UHFFFAOYSA-N 505.600 5.952 5 1 KKBF CCOC(=O)Cc1cc(Cl)c(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-] 95582089 IZPBBLZSROPAOV-UHFFFAOYSA-N 509.971 6.191 5 1 KKBF O=C1c2ccccc2C(=O)N1CCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95606487 VPTNFWOVFKGLBD-DGCBYWKDSA-N 744.727 7.775 5 1 KKBF O=C(N[C@H](COCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104967584 YKABHJJRCUMJKG-HSZRJFAPSA-N 534.638 5.040 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183151 ORDXGIVMEUSTMZ-ZMXGZRKYSA-O 537.120 5.632 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1 586923693 ZJUWBPBYQVKGOT-JGCGQSQUSA-N 640.633 7.185 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587057456 WXLLRMWUAXZMCK-HNNXBMFYSA-N 535.704 5.913 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)c(F)c(F)c4[nH]3)c-2cc1F 587172242 DUOWPCKNOQNCDJ-UHFFFAOYSA-N 751.140 8.928 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(c3ccccc3-c3ccc4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@@H]1c1ccc(F)cc1 587354237 PXCHGVRAJLVVIZ-RISBXJSMSA-N 684.722 10.969 5 1 KKBF COc1cccc(-c2c([C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c(C)nc3c2oc2ccccc23)c1 587361902 BLOBNJXHGLVICP-VEEOACQBSA-N 584.584 7.423 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccccc1[N+](=O)[O-] 587749069 WWXCRCIJWFMVGV-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)(C)CCC1 587818286 HMJBICQKLCRWFX-FXURRCOYSA-N 630.730 11.700 5 1 KKBF CO[C@H](C)COC1CCC(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 587952041 LLEORRQXNWXQFH-ZRZPHAQCSA-N 542.588 5.923 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(Cc3ccccc3[N+](=O)[O-])C3CC3)nc(Cl)nc21 963928622 ODGIGZIALJDROC-HHHXNRCGSA-N 519.005 5.585 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1cc3ccccc3o1)C2 1772613323 RUMHRQROJLSXMB-QSYCBUIESA-N 556.723 6.027 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc3ccccc3c1)C2 1772632129 PQFGWRPKZALKDT-QAPLGODKSA-N 566.762 6.434 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3c(Cl)cccc3Cl)c2c1 1857757787 UKUVUPXJQXPKNZ-AREMUKBSSA-N 546.907 6.855 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356614106 HUWBPNLKFSPUNU-QPPIDDCLSA-N 568.886 10.547 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207717 CUDJVHBJLUHQDV-IFMALSPDSA-N 549.208 6.072 5 1 KKBF CCCN(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 26987872 GCKJGNJTFRHZIF-XIFFEERXSA-O 751.997 6.385 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)cc1 84653934 CJPPUTUNHZPJHQ-UHFFFAOYSA-N 512.543 6.294 5 1 KKBF CC(=O)Oc1cc2oc3c(OC(C)=O)c4c(oc5cc(OC(C)=O)c(OC(C)=O)cc54)c(OC(C)=O)c3c2cc1OC(C)=O 85848938 IMEJFVJJVSGRPQ-UHFFFAOYSA-N 606.492 5.037 5 1 KKBF CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C 95609720 NWWWPZAAFHQJNV-RFAGPKTGSA-N 745.911 5.082 5 1 KKBF O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccc(Cl)cc5)CC4)c(=O)c3c(-c3ccccc3)c12 96929813 LXGAKIGOIYKAAY-UHFFFAOYSA-N 652.194 7.494 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 100778227 DJOWTWWHMWQATC-RYVJVWGVSA-N 602.900 8.713 5 1 KKBF endogenous,in-man COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@@H]2CCCC[C@H]2O)c([N+](=O)[O-])cc1OC 104321866 CDTZFBSONWAQCS-ISKFKSNPSA-N 603.628 5.555 5 1 KKBF CCCCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104962136 RJXQBVCZNOGVOQ-QHCPKHFHSA-N 543.667 5.110 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190652 QFAHQAKVYYOZLC-XYOOIOGLSA-N 571.703 7.342 5 1 KKBF NC(=O)[C@H]1CCCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 105190876 WQNKGYGYHZMHNR-INIZCTEOSA-N 555.447 5.851 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccc(OC(F)(F)F)cc3)ncc2-c2ncc(-c3ccccc3)s2)c1 105191051 REMMGPHVLYXKQA-UHFFFAOYSA-N 549.534 7.353 5 1 KKBF O=C(Cn1cc(F)c(=O)[nH]c1=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)Cn5cc(F)c(=O)[nH]c5=O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150598048 ZQBAPBVDJMPDEO-UHFFFAOYSA-N 984.980 8.579 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1 473116729 XRMMDZSSROXOHT-GSVOJQHPSA-N 706.929 7.123 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 586923044 PUGPITSMYJPRKC-PGUFJCEWSA-N 669.674 8.783 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)c(F)c(F)c2[nH]1 586947839 AJGHHOUEUSLVSQ-UHFFFAOYSA-N 523.315 5.288 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965674 OCQWYVSNIKIRDP-UHFFFAOYSA-N 545.806 6.079 5 1 KKBF Cc1cc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCC4(CC3)OCCO4)nc2cc1[N+](=O)[O-] 587238165 VKQQURYPBNQDCA-UHFFFAOYSA-N 554.603 5.831 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587575852 LAAFMZBSVKQSQF-RPLLCQBOSA-N 513.458 5.582 5 1 KKBF CCOc1ccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 963215884 NUWRORUDXISAQC-NDOVKIIASA-N 684.614 6.039 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(c3ccccc3)=COc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241471 UDERPEXLKYVPRM-GSSDHLSPSA-N 697.656 7.146 5 1 KKBF COc1ccc2[nH]cc(-c3cnc(N(C)[C@@H]4C[C@H]5O[C@@](C)([C@@H]4OC)n4c6ccccc6c6c7c(c8c9ccccc9n5c8c64)C(=O)NC7)s3)c2c1 1857560356 WPSABORVWWTIKZ-UGGVDALXSA-N 694.817 7.884 5 1 KKBF O=C(Cc1cccc([N+](=O)[O-])c1)Nc1cc(Oc2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F 1857618761 LEKAQKZSVPRISA-UHFFFAOYSA-N 506.515 5.666 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4208593 JNJAZQUCTYOIES-NOZRDPDXSA-N 578.836 6.023 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216717 GYTTYTXCULYAMJ-DNQXCXABSA-N 536.412 6.003 5 1 KKBF CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)c(CCC(=O)O)c4C)C(CCC(=O)O)=C3C 49807291 TYGCXSQVCOXZEU-UHFFFAOYSA-N 698.729 5.876 5 1 KKBF CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1 49808421 YGSXXCRZZPIPMI-IMBJSASXSA-N 607.788 7.428 5 1 KKBF COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c1O 72123401 ZFQBRSSPULXABF-UHFFFAOYSA-N 602.548 5.346 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558790 UBBIRFHXFUMSPL-YQOXYQOZSA-O 803.095 11.792 5 1 KKBF endogenous,in-man CC(C)(C)Nc1c(-c2c3ccccc3c(NCCCCCCCCN)c3ccccc23)nc2ccccn12 95558752 WXOAVJSAMFOXAE-UHFFFAOYSA-N 507.726 8.229 5 1 KKBF CN1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95575716 QWKNQNCQDVNEHZ-MDAYZVFASA-N 544.581 6.162 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198147 KDTPFVQJIGACMU-XYOOIOGLSA-N 571.703 7.342 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105198631 YYARSOSRVDWOEZ-UHFFFAOYSA-N 551.603 6.378 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](CCCCNC(=O)CCCc4ccc5c(c4)C(C)(C)[C@@]4(C=Nc6c(ccc7ccccc67)O4)N5C)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 150572099 AWIFMEVOKWYXAA-SRRUANOJSA-O 956.133 8.865 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(Cl)c(=N)n(COP(=O)(O)O)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 218560227 IKTZINGFFBLIOE-UHFFFAOYSA-N 988.885 7.785 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)c(CO)c3C2)cc1OC 253850837 GRXXZSVDGIEXKG-ZJPSKQLFSA-N 823.037 6.147 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@@H]4O[C@H](COc5ccccc5)[C@H](Oc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 254088651 PAURPGGUSMMYDO-WAGZVBSJSA-N 928.058 10.907 5 1 KKBF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586962560 GBMZWVYXQSKNSN-DEOSSOPVSA-N 554.584 5.892 5 1 KKBF C[C@@H](SCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586963169 LJUXTTGHDKVNEE-MRXNPFEDSA-N 522.582 6.839 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(C(F)(F)F)ncc3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587115752 ABUQEZHAXULOHW-UHFFFAOYSA-N 596.315 6.688 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587117683 IGIBLYNSUSQLGV-SECBINFHSA-N 521.481 5.708 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(I)cc4[nH]3)c-2cc1F 587171755 AVLOROYLCCOJCX-UHFFFAOYSA-N 806.611 8.601 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587181457 ZISAJBROQPZHQU-SFHVURJKSA-N 951.082 7.818 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c([N+](=O)[O-])c1 587266754 OCPJGTXISXQYDD-UHFFFAOYSA-N 688.532 5.442 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587540322 NHBBBTVBZBTXHB-OFVILXPXSA-N 566.364 5.328 5 1 KKBF Nc1c([C@@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587546743 KLXSMKZQHYOXSZ-FIPFOOKPSA-N 528.904 6.188 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(C)cc3C)c(=O)c3ccccc23)c(O)c1 587667040 GIMWHKHTCBBIKV-UHFFFAOYSA-N 613.696 5.930 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748768 WHRKQYRPPAVINT-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF CN1C(=O)C[C@@H]2CN[C@](C[C@H](Sc3ccccc3N)c3ccc([N+](=O)[O-])cc3)(c3ccccc3)c3cccc1c32 963038803 ZZWIGLBMBLSKRJ-WGGNHDNRSA-N 550.684 6.398 5 1 KKBF Cc1cc([C@@]2(CSc3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1OC(=S)N(C)C 963226427 NVIJYQATAXNHIK-NKTCMXKJSA-N 852.919 8.486 5 1 KKBF CCc1ccc([C@@]2(c3cn(CCCCC(=O)O)c4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12 963236729 MXMATTQHJYPMKM-NPWUEQFGSA-N 874.903 9.686 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(c3ccc([N+](=O)[O-])cc3)c3cccc4ccccc34)nc(Cl)nc21 963928169 JWMCAAIPJMGOQT-MGBGTMOVSA-N 591.071 7.182 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 1857565767 SHTKCSCLZIEQKS-UHFFFAOYSA-N 532.522 6.967 5 1 KKBF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)c6ccc([N+](=O)[O-])cc6)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 1857647688 YRGAWYWJFVXYBY-OCEGWRAUSA-N 579.734 6.746 5 1 KKBF CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C=O 27554670 SVJDMJFHNDAQQY-AVRDEDQJSA-N 640.737 5.966 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CNC3CCCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529109 RXDSOYOPVSNCMS-YSJGZBICSA-N 559.750 8.234 5 1 KKBF CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](NCc4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1 52955959 VYLMMZXFYJCPRD-IZXZBOQHSA-N 592.821 7.361 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558825 GCSCESXIBNBRJQ-MCGXXPAYSA-O 831.149 12.573 5 1 KKBF endogenous,in-man CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 95619563 QWVMSYBGKWZIIE-UXFLZWNPSA-N 552.887 11.673 5 1 KKBF endogenous,in-man COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@H](C)C(C)C)c([N+](=O)[O-])cc1OC 104325439 YYEBELKRQTUUCI-LJQANCHMSA-N 575.618 6.296 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCCc3cccc(F)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198716 BEHXNPHHBWPMHO-UHFFFAOYSA-N 566.445 7.943 5 1 KKBF Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150544572 ISYCORUVKNWBQA-UHFFFAOYSA-N 901.765 7.722 5 1 KKBF CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)Nc2ccc(-c3c4ccc(=[N+](CC)CC)cc-4oc4cc(N(CC)CC)ccc34)c(C(=O)O)c2)cc1 150563876 XAPIFXNWDIMXMJ-UHFFFAOYSA-O 860.121 9.919 5 1 KKBF C[N+]12CCN(CC1)[C@@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@]532)[C@@H]%11[C@H]7%10)[C@@H]%12[C@@H]9%16)c48 169364568 KHSILXMXIDDFSU-NQSSQJMGSA-N 823.849 14.206 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253638019 KXGCELIBMVYEMX-ZJPSKQLFSA-N 793.055 7.900 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 299806834 XOKSQIGOCSEXEF-DUSKGIEQSA-N 638.761 7.175 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587683181 OCRVDXYKSBDNOU-QZTNRIJFSA-N 513.578 5.175 5 1 KKBF COc1ccc(N(C(=O)Cc2c[nH]c3ccccc23)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 653769896 BHQNDESBGPCNLY-PMERELPUSA-N 540.620 5.851 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962398985 BPPJHPXNZQZHNX-ZFEZZJPFSA-N 613.626 7.132 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962717228 RFJHGFMPPDKGTH-CDZUIXILSA-N 612.633 5.801 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ncccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963029465 CRFGJJBYRMBFIE-AKGWNBJDSA-N 666.662 7.164 5 1 KKBF CC1=C2C(=NC3=C([C@H]2c2ccc(C)cc2)[C@@]2(CC(C)(C)C3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)NN1 963220993 JERQOBWPUTWRSU-XLQHLNLQSA-N 796.837 7.625 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(-c3ccsc3)cs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240578 QWUAQZZFDHWONN-WNJJXGMVSA-N 669.693 7.348 5 1 KKBF Cc1cccc2c1[C@@H](c1cccnc1-c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963840586 BCAXBZYWFTYLNE-QFQXNSOFSA-N 503.555 5.691 5 1 KKBF Cn1c2ccccc2c(=NCCN2CCCCC2)c2oc3ccc(OCC[N+]4(C)CCCCC4)cc3c21 1772589449 PAGFUDSAYRBKBJ-UHFFFAOYSA-N 501.695 5.474 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356624479 DMASLKHVQRHNES-PSXMRANNSA-N 552.887 11.577 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C[C@@H](C)O)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1 2356717029 FEUIXQJXKYASCV-CQSZACIVSA-N 614.603 5.550 5 1 KKBF O=C1CS[C@]2(CC(/C=C/c3cccc([N+](=O)[O-])c3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1 6009745 VWXZODIKBLRMQB-TYBKAHOSSA-N 593.668 5.165 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CNC3CCCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529106 RXDSOYOPVSNCMS-VHRGECNRSA-N 559.750 8.234 5 1 KKBF O=C(Nc1ccc(NCCCCN2CCCC2)cc1)c1cccc2c(=O)c3cccc(C(=O)Nc4ccc(NCCCCN5CCCC5)cc4)c3[nH]c12 49670079 UFQLQSVWWPDEBE-UHFFFAOYSA-N 713.927 7.762 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)OC 98208759 VAZQBTJCYODOSV-OSYRAHKWSA-N 596.940 12.188 5 1 KKBF in-vitro COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC 104321855 CDTZFBSONWAQCS-VWNXMTODSA-N 603.628 5.555 5 1 KKBF COc1ccccc1CCNC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105164579 SYXUNVIEUUUWFO-UHFFFAOYSA-N 551.525 5.664 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190497 BEVZZUVXDRNOMP-UZUQRXQVSA-N 531.638 6.850 5 1 KKBF CCCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCO)C(CCC(=O)NCCO)=C4C)c(C)c3[C@@H](C)OCCC 169365478 UOIUQVPOPUKYOJ-IHLOFXLRSA-N 769.000 7.026 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183022 KDRPLPCXUIBXLY-ZMXGZRKYSA-O 520.665 5.117 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1Sc1nc2ccccc2s1 587039600 ZJDKSVFAXAACIO-UHFFFAOYSA-N 523.468 6.948 5 1 KKBF CCOC(=O)C1CCN(c2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 587331061 DAOJUMMUOVNKAV-POURPWNDSA-N 548.567 5.493 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c(OC)c1)CC2=O 587489214 BJAYRKUNWHJNEG-HSZRJFAPSA-N 527.551 5.044 5 1 KKBF CCOC(=O)C(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617104 ABSQHZWWHZKHPH-UHFFFAOYSA-N 592.413 5.605 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(COc2ccc([N+](=O)[O-])c(C)c2)c1 587868794 SVJBBTFJYYVZAE-UHFFFAOYSA-N 512.444 5.457 5 1 KKBF CC[C@]1(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC(=O)c2ccccc2C1 587962179 VPVYKHXMPJNBMT-UUWRZZSWSA-N 558.590 6.613 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1cc(OCCCC(=O)O)ccc1-4 962646328 ZLITWNCFUMJFMX-KPPPPVAWSA-N 820.942 9.711 5 1 KKBF COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@]1(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)=Cc1[nH]c(c(C)c1C(C)=O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2 963176559 IOPLASYWKXQYRX-MIPIYVSPSA-N 874.357 4.810 5 1 KKBF Cc1cc(OC(F)(F)F)cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963214689 LZGXAQHLBIQWHJ-XTEPFMGCSA-N 679.560 6.765 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccccc3Br)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219888 UTKWYGKNGBCUHB-FRQQJOPASA-N 808.594 7.700 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380302 IYVBPIVLFRZZLM-UKRKWLTESA-N 618.686 7.202 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(Cc3ccccc3[N+](=O)[O-])C3CC3)nc(Cl)nc21 963928626 ODGIGZIALJDROC-MHZLTWQESA-N 519.005 5.585 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccnc4ccccc34)c2c1 1857647959 GKQIJCCLKUXQRN-GDLZYMKVSA-N 529.065 6.096 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@]1(C)C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356407948 QHUMOJKEVAPSCY-OPLIIALZSA-N 598.912 10.005 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356437356 PKHJWTKRKQNNJE-CCRDISJRSA-N 584.885 9.518 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4210979 KFNRGVXOJLWPMR-XCZPVHLTSA-N 584.025 5.123 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccs3)c2cc1OC 105125331 GCIHELXXRLMFBF-UHFFFAOYSA-N 590.706 5.290 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O 113979877 CGEVWQFVGBQXOA-NNRKTGKRSA-N 584.929 11.758 5 1 KKBF CC(C)N1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165218787 FMVSRXGETZOGCF-UHFFFAOYSA-N 889.947 9.883 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](OP(=O)(O)O)CC1(C)C 169294848 JNVAOXRVXYBACB-YIEWUEGJSA-N 728.844 10.637 5 1 KKBF O=C(OC[C@H](OC(=O)c1ccccc1)[C@H]1O[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 238732486 DVKRIKWKMOEWQI-JLEOXAKFSA-N 745.693 6.010 5 1 KKBF CC(C)=CCC/C(C)=C\CC/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 263635944 BIWLELKAFXRPDE-HBEOIKICSA-N 540.920 13.386 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc([N+](=O)[O-])c1 587135553 HEJQXHRRJYMBBV-UHFFFAOYSA-N 534.469 7.524 5 1 KKBF CC(C)COc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587172001 DBLQHXNLIIALEX-UHFFFAOYSA-N 831.718 9.794 5 1 KKBF CC(=O)N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(C)cc1 587217795 ZNUBPDLTJJXKIY-VWLOTQADSA-N 547.567 5.573 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587222848 JFPUQCSQGHDTRT-DEOSSOPVSA-N 577.479 7.640 5 1 KKBF COc1cccc(-c2c(C)c(-c3cc(Br)cc([N+](=O)[O-])c3O)nc3c2oc2ccccc23)c1 587358606 DISRLJQMVPQKIN-UHFFFAOYSA-N 505.324 7.008 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3ccc(C(F)(F)F)cc3)c2c1 587620037 PIMSBMALXLIMHJ-UHFFFAOYSA-N 519.501 5.804 5 1 KKBF CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCc2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)NC(=O)[C@H]2CCCCN2C1=O 587621408 SYQOMLARMRFCKL-RTSKPNLESA-N 927.094 5.448 5 1 KKBF Cc1ccc(OCc2cccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2)c([N+](=O)[O-])c1 587661048 LOESKHTYLFPVRW-UHFFFAOYSA-N 509.493 5.687 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3cccc([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663542 KIBJBLRNEJWSSH-UHFFFAOYSA-N 500.599 6.382 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587694244 PTTSCSUMGJBEKP-YTEVENLXSA-N 510.190 6.629 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](CCSc2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963101880 WSADNQLUIFRJTI-DUAROTRBSA-N 755.734 10.087 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 963187804 SZGNVOKQHAUKCX-XMSQKQJNSA-N 545.728 6.465 5 1 KKBF C[C@@]1(c2c(Br)cccc2S(C)(=O)=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213844 IBQDAOIBNDHENX-JQJBXXCASA-N 752.552 5.899 5 1 KKBF C[C@@H]1c2c(O)cc(=O)c3c(O)cc4oc5cccc(O)c5c(c4c23)[C@H]1[C@H](C)CC(=O)c1c(O)cccc1O 2356691312 DXVDILBJEQUZBA-PSVOKBTDSA-N 512.514 5.737 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356735672 BILOSXOBCMTGNB-IOOWNVKNSA-N 624.815 5.657 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)C)=C4C)c([C@@H](C)O)c3C)[C@@H]1C 2356831800 JRVXZNVLZRRCDL-ZDULMQMTSA-N 785.086 12.330 5 1 KKBF CC1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2)CC1 26488967 BQDBDQOPOGFTHF-UHFFFAOYSA-N 515.702 5.509 5 1 KKBF in-vitro C[C@H](NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OCc1c2ccccc2cc2ccccc12)c1ccccc1 27520488 FDRLKINZOIUIDP-XAIPSOGISA-N 555.678 7.579 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)n(C5CCCCC5)c(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)O)[C@@H]3C 72170129 DOMAEAJWUUXMTQ-LVXARBLLSA-N 645.804 8.286 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744677 KCYOZNARADAZIZ-RIOBITATSA-N 584.885 9.999 5 1 KKBF in-man COc1ccc(-c2cnc(-c3cnc(NCc4ccc(C(C)(C)C)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198263 ZUWFWJAAPOHZSL-UHFFFAOYSA-N 551.672 7.761 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)C[C@@H]3C=C(C)C[C@@H]4C3)nn1)CC2 150531274 KMVDTWJIMOFUSQ-QAVJKWNVSA-N 776.382 9.264 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(Br)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165241766 ONPBMNPWPIJEFB-UHFFFAOYSA-N 908.316 8.941 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/[C@@]12O[C@]1(C)C[C@@H](C)CC2(C)C 255199902 BIVIKXQHDMPIQD-VZKGYEBFSA-N 582.913 10.890 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473182898 AKPVGOXFKIVLEA-QZBYQGTQSA-O 516.702 5.287 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C(O)(O)C(C)(C)OC 535384790 XUYXCIAFJRLHMN-GWSMOWMWSA-N 628.938 10.479 5 1 KKBF in-vitro COc1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995583 KWUDQFUKORANMU-UHFFFAOYSA-N 576.201 5.689 5 1 KKBF Cc1ccc(COc2ccc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc2Cl)cc1[N+](=O)[O-] 587103820 LTKSFCUKFZKIRQ-UHFFFAOYSA-N 506.945 7.562 5 1 KKBF COc1cccc(-c2cc(-c3ccccc3OC(=O)c3ccc([N+](=O)[O-])c(OC)c3)nc3c2oc2ccccc23)c1 587363123 QAAOECXVWWFCMH-UHFFFAOYSA-N 546.535 7.460 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4cc(OCCCC(=O)O)ccc4-c4c5cccc6c5c(c5cccc1c45)-c1ccc(OCCCC(=O)O)cc1C6=O)[C@@H](C2)C3=O 587443368 UWXDGKASPVDQMJ-NRAZXFGKSA-N 746.768 8.372 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)CC1 587578738 XJJCSOORLWUDGC-SETSBSEESA-N 561.591 5.235 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C(F)(F)F)cc3)c2c1 587620028 OSOJNJFKCQEHIC-UHFFFAOYSA-N 587.454 6.154 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587872446 NBADITMCXDKUNO-UHFFFAOYSA-N 516.938 5.440 5 1 KKBF CC[C@]1(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963045193 XMLKECIIIRHWIM-BIMVPBQRSA-N 623.612 7.268 5 1 KKBF C[C@]1(c2cc(N3CCCC3)ccc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229027 GRLZWLVFWAGHAH-ARPOTICCSA-N 679.686 5.915 5 1 KKBF CCn1c(SC[C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc(C(F)(F)F)cc1=O 963230705 HNIGUSMSSHCVRR-HTOJEEBVSA-N 852.200 7.754 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C[C@H](C)CCC=C(C)CCC=C(C)CC=C(C)C 2356637961 MJVKRTUNKBXJMJ-BHVANESWSA-N 570.946 12.867 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2482838 NBZOALNVMLVJOH-UHFFFAOYSA-N 534.758 6.989 5 1 KKBF CN(CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 4037307 BWAVJFGBZXFPQF-NOZRDPDXSA-N 527.408 5.636 5 1 KKBF COc1cc2c(cc1OCCCCC(=O)Nc1cc3c4ccccc4ccc3c3ccccc13)N=C[C@@H]1CCCN1C2=O 27102983 QZDNCYWWSBWICE-DEOSSOPVSA-N 571.677 7.663 5 1 KKBF CC1=C(CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 59745697 DCNLLBVWQNTIMR-DDEWRDOISA-N 572.918 10.995 5 1 KKBF endogenous,in-man O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCc2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 82136110 RTXBLOLEOKHLEQ-UHFFFAOYSA-N 507.472 5.613 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1ccc(CO)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C(=O)O)c(C)c1C 95636054 QELCRTHCYSTRJW-GQHZKSQNSA-N 574.805 10.291 5 1 KKBF in-vitro CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 253637186 FILPLMRNGCCANH-HBHQYUPZSA-N 798.886 6.258 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299818405 SORXNHUWQSFGBC-CPNPOZIXSA-O 772.872 5.269 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@H]1N1CCCCC1 299818696 BGSZAXLLHYERSY-CCQRTUFTSA-N 557.840 5.966 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(COc4ccccc4Cl)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587063864 ZYNLFCXPHIUYMG-UHFFFAOYSA-N 589.003 7.744 5 1 KKBF CC1=C(c2ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3c2)NNC(=O)C1 587173039 RLCCFWLMAHSERI-UHFFFAOYSA-N 790.831 7.752 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc4ccccc4o3)c(CN3CCOCC3)c2c1 587621724 ZZDWKOUDJDZTNE-UHFFFAOYSA-N 562.604 5.131 5 1 KKBF CC(C)(C(=O)O)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2CCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 587649334 RUXYGZBUEHIOCE-UHFFFAOYSA-N 617.746 7.918 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CCc3cc([N+](=O)[O-])ccc32)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963098475 QFZZBCQHSCTFAM-PUDHBBIYSA-N 566.657 7.088 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1 963196192 SDJLJUOYMWSXLU-XOBRGWDASA-N 517.312 5.873 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@H]5C(=O)OC)C(C=CC(=O)O)=C4C)c(C)c3C=C 2356826436 HXGOSPPVJREYTM-HKBQPEDESA-N 586.648 6.716 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4210986 KFNRGVXOJLWPMR-IAPPQJPRSA-N 584.025 5.123 5 1 KKBF COc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4211845 SGOUPCYBIWWKNY-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF CCNCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27636108 DJJCXLBMGIKDOF-INKHBPHZSA-N 516.476 7.081 5 1 KKBF CCc1c(C)c2cc3nc(cc4nc(c5c6[nH]c(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3[C@@H](C)OCc1cccc(C)c1 28526172 SHQMVFQAPPQJCL-LBGGBARHSA-N 670.854 8.918 5 1 KKBF CCN(CC)CCn1nc2c3ccc(OC)cc3sc3c(NCCNC(=O)OC(C)(C)C)ccc1c32 29333888 HCQMHUPTZKKUAH-UHFFFAOYSA-N 511.692 5.691 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccc(Cl)cc1 42966940 BFUNRFIFLMHURD-MUUNZHRXSA-N 556.025 7.515 5 1 KKBF COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1 49771255 CVJADJHQNKFFKB-UHFFFAOYSA-N 633.256 6.567 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2cccc([N+](=O)[O-])c2)n1 82135905 UVCQTANUYZEGOF-UHFFFAOYSA-N 517.973 5.298 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85563342 JZRVOSBBLOOKKL-KZXZEBSASA-O 831.149 12.573 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85563704 SFVZXPPFJCSDPE-PIWMHFGDSA-O 887.257 14.133 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(-c2nc(NCc3cccc(Cl)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198241 KCIMHIQKDJVPRO-UHFFFAOYSA-N 568.873 8.415 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4cccc(C(F)(F)F)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198909 YLQCQMMLPZPLSY-UHFFFAOYSA-N 593.587 7.490 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)Cc1ccc(-c2ccccc2)cc1)Cc1ccc(-c2ccccc2)cc1 169336912 LNGFARBWEKAWKG-UHFFFAOYSA-N 506.778 8.434 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 263614924 YLUSVJDFTAATNS-UNUWGKQUSA-N 600.884 8.970 5 1 KKBF in-vitro O=C(c1ccc(OCCN2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299858188 DHRJMWLGOZCTOM-OJWOXQGASA-N 616.718 6.234 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587334929 IQXIVJYVPZOJAY-KTIZJCTISA-N 731.562 7.786 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccc([N+](=O)[O-])cc21 587472017 WQKPDCUFWQSSHW-LJAQVGFWSA-N 538.597 5.666 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1 587573837 DGUWUWAFKIPZAX-POURPWNDSA-N 552.539 6.032 5 1 KKBF CCOc1ccc(-c2nn(-c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587669672 VQLOWRBGYPOLNG-UHFFFAOYSA-N 544.442 5.685 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743271 AGZUMCOAJAAFTL-MQNRADLISA-N 513.363 5.499 5 1 KKBF COc1ccc(CCCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(OC)c1 587928375 FGCDMFMKVGFWSP-UHFFFAOYSA-N 550.567 6.037 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3cccc([N+](=O)[O-])c3)c3ccccc3CCN2C(=O)COc2cc(Cl)c(C=O)cc2OCC)cc1 962991181 SYMWKACMARUNLY-DHUJRADRSA-N 643.092 6.392 5 1 KKBF CC[C@]1(c2cc(F)c(O)c([N+](=O)[O-])c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963085413 PMAYVGAWSIYEMP-PGSXYRMZSA-N 768.687 8.050 5 1 KKBF COc1ccc(CN2C=C(C(=O)O)[C@@]3(c4ccccc42)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963216534 BVQDNFHCDBVKAU-ZMEFLVBSSA-N 784.734 6.710 5 1 KKBF O=C(C[C@@]1(C(F)(F)Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 963231814 ZIGOUEHKHXTKCD-UBOZLPQGSA-N 786.922 7.578 5 1 KKBF CCCOc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Br 963240602 RFPJBTUPWQBZKU-FIBWVYCGSA-N 718.513 7.110 5 1 KKBF COc1cc(COc2ccc(NC(=O)CCCc3ccc(-c4cccnc4F)cc3)cc2)c([N+](=O)[O-])cc1OC 1772647588 VWJSTSQMKGFBMH-UHFFFAOYSA-N 545.567 6.354 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356629432 DKHPMPVMENETGL-ZESVVUHVSA-N 552.887 11.599 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)O)[C@H](OC)[C@H]1O 2356651090 BLYISYDKTSMYSK-IYTYOVKRSA-N 743.082 10.874 5 1 KKBF CC(=O)Oc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)cc(OC(C)=O)c(C)c2C)c(C)c1C 2356706570 LULRKRLJAMFUBF-UHFFFAOYSA-N 644.896 11.568 5 1 KKBF Nn1c(-c2ccc(Cl)cc2)nc2c(-c3ccc(Br)cc3)nc3ccc(Cl)cc3c2c1=O 28708406 YICKKBVDXPZQRM-UHFFFAOYSA-N 512.194 6.062 5 1 KKBF O=[N+]([O-])c1cccc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)c1 72181326 BXOKDPXEGOZPQG-UHFFFAOYSA-N 616.503 8.993 5 1 KKBF Cc1oc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 82163531 UKFUUGULZWTJPN-DYVFNWQESA-N 509.610 7.165 5 1 KKBF COCCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174149 YEJQLJUMBYREPO-UHFFFAOYSA-N 516.410 6.598 5 1 KKBF CC(=O)c1ccccc1[C@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 103174429 AZQUPBBSVSDFLF-SSEXGKCCSA-N 579.616 6.770 5 1 KKBF O=C(Nc1ccccc1C(F)(F)F)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccccc1C(F)(F)F 169312895 RKJVUBXGNCMXDZ-UHFFFAOYSA-N 639.512 7.990 5 1 KKBF CC[C@H]1O[C@@H](OCO[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@H](O)[C@H]1O 255219366 IEWIINOOECZYQQ-UZHVTIQBSA-N 745.054 9.539 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C/C1=C(C)C[C@@H](O)CC1(C)C 255242892 NBZANZVJRKXVBH-QTOVCCBSSA-N 552.887 11.433 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010488 KUUQQRZWBAVDSD-CYCZDISDSA-N 584.852 5.864 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587180456 IZDYHZUAGSSIBN-HNNXBMFYSA-N 894.971 6.025 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)nc1-2 587270850 VFFIJHXFXFFHNP-UHFFFAOYSA-N 558.537 5.123 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 587576886 QBWCURLICGZHBS-SVEHJYQDSA-N 505.486 5.856 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)[C@]3(Cl)[C@@]4(Cl)[C@@]5(Cl)C(Cl)(Cl)[C@@]6(Cl)[C@]4(Cl)[C@]2(Cl)[C@@]6(Cl)[C@]53Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618875 XYJHLUVMGASJJJ-HEPNJDEQSA-N 938.108 7.327 5 1 KKBF O=C(c1cccc(Br)c1)c1c(-c2cccc(Br)c2)[nH]c2cc([N+](=O)[O-])ccc12 587643908 KIMBTLIPPBUPID-UHFFFAOYSA-N 500.146 6.499 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)[C@@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C(Cl)(Cl)[C@]6(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@@]6(Cl)[C@@]53Cl)[nH]c2cc([N+](=O)[O-])ccc12 587645360 RTJFEZMHOTWLNT-VMQATBOQSA-N 752.904 6.518 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cc3ccccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663361 BEYADWXNTVLNMJ-UHFFFAOYSA-N 528.609 5.967 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])cc1OCc1ccccc1 587749150 XOGMIIUFMQWJOB-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)(c3ccccn3)N12 962661403 HXGWPYKLEHJEFR-JSOSNVBQSA-N 563.639 5.475 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1cc(N3CCC4(CC3)OCCO4)ccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682348 XBCXMOBLQOYUIV-WJOKGBTCSA-N 641.643 5.936 5 1 KKBF Cc1nc(Nc2cccc(C(F)(F)F)c2)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219263 HJOSZSMZLHCNQE-CZZIKKGSSA-N 775.718 8.260 5 1 KKBF CCCCN(C)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CN(C)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772631637 BJYVXTZILSKNDP-FQLXRVMXSA-N 696.926 6.621 5 1 KKBF CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)C[C@@H](c2ccc(C)cc2)N(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(C)cc1 1857561467 MBKJJFRQRARNQD-CQTOTRCISA-N 592.652 7.742 5 1 KKBF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 27738010 KRVHJCNDOOSYMN-UIOOFZCWSA-N 542.057 5.584 5 1 KKBF C[C@H](OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(C(=O)O[C@@H](C)c4cccc5nc6c(C(=O)O)cccc6nc45)cccc3nc12 29414454 VMSHRRXYUKAFQF-PMACEKPBSA-N 657.082 8.067 5 1 KKBF O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F 71340872 RSHXAPSCFMNFFQ-UHFFFAOYSA-N 544.317 5.156 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100772356 ONQKWANDXQNLEJ-ZJANPOLUSA-N 584.885 9.999 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(SN=S=NSc2cccc(SN=S=NSc3ccc([N+](=O)[O-])cc3)c2)cc1 102940308 HYVYXFFWUVAIBD-UHFFFAOYSA-N 568.734 7.831 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105165100 BDLMHMLCPRTLEM-UHFFFAOYSA-N 530.028 6.411 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@@H]%11[C@H]7%10)[C@H]%12[C@@H]9%16)c48 169354285 RBQIUJLLUISZIU-JBUOLELFSA-N 796.823 14.225 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 207477165 XVIXARVAOCTOLU-RPVMAUEDSA-N 610.711 5.793 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CC[C@@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O)C(=O)OC 238731013 YHNIQKZSOSUUGT-IWTFNBJNSA-N 653.824 7.055 5 1 KKBF O[C@@H](CNC1CCCCC1)COc1ccc([C@H](c2ccc(OC[C@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 253638296 JOALWWNFUFOTTQ-PXAFMRSJSA-N 686.937 8.497 5 1 KKBF O=C(O)c1cc2[nH]c(C34CCC(CO)(CC3)CC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586895354 FSWIDHUBIOYYAS-UHFFFAOYSA-N 510.546 5.429 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2cc1[N+](=O)[O-] 587122066 JOWJGTINOJPSMV-KTAJNNJTSA-N 600.307 7.426 5 1 KKBF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587575646 KARZVDCTWWKFFF-BHBYDHKZSA-N 506.514 6.315 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccccc3F)c2c1 587619874 LSRAVFZWDVVGAD-UHFFFAOYSA-N 517.538 6.359 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C\c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587679480 MCSYUZOVCKVSAE-DUPHPJNJSA-N 546.234 6.750 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)cc2Cl)cc1[N+](=O)[O-] 587692852 IEFJPGWXFAZDHO-BZQUYTCOSA-N 533.825 6.835 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC(=O)[C@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587711442 KKGLDZPYNVOGDY-FPPLRTBDSA-N 543.311 5.497 5 1 KKBF COc1ccc([C@H](O)[C@H](C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587935681 IIQBXLXDLANTJY-PEGYKEAPSA-N 536.540 5.691 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C\C(=O)O 587943444 BOBVOPNRICUJQY-XPVDFPKHSA-N 873.810 9.417 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccn2Cc2ccccc2[N+](=O)[O-])N1C(=O)c1ccc(Cl)cc1 963017102 WAMQIBJRTMUIDH-IXCJQBJRSA-N 554.990 5.820 5 1 KKBF CCc1ccc([C@@]2(c3cn(CCCCCF)c4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12 963230983 JLQPAZNLOYALHN-MXYPXOEBSA-N 862.911 10.571 5 1 KKBF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@]5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC1c2ccccc2-c2ccccc21 963242253 XRJBIFQIGXINEP-YTMDYCMOSA-N 803.865 8.011 5 1 KKBF O=[N+]([O-])c1cc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)ccc1Oc1cccc(Cl)c1 963833841 XXTHEWZANQPOES-LJAQVGFWSA-N 525.992 7.336 5 1 KKBF CC1(C)C[C@H](O)c2cc(OCc3ccc([N+](=O)[O-])c(F)c3)c(OCc3ccc([N+](=O)[O-])c(F)c3)cc2O1 1772585923 HBFVQJVVBINSOX-NRFANRHFSA-N 516.453 5.534 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 2356683733 CQIKWXUXPNUNDV-LSTBCRGPSA-N 871.220 13.964 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=CCCC1(C)C 2356710681 OIYHGRLVZDLOET-BHVANESWSA-N 522.861 12.072 5 1 KKBF O=C(CCCN1CCC2(CC1)C(=O)N(Cc1ccccc1[N+](=O)[O-])CN2c1ccccc1)c1ccc(F)cc1 13448533 DOYHXPOZCLMQII-UHFFFAOYSA-N 530.600 5.038 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCCC(=O)OCc4ccccc4)ccc3n(C)c12 26279717 VEJAUMJFXDPWFN-UHFFFAOYSA-N 595.700 5.092 5 1 KKBF O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccc(I)cc1 27105298 BWWJUWJMTJBQPN-UHFFFAOYSA-N 667.368 5.893 5 1 KKBF CC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 27652816 OBMKGSYJGAFZRM-AWQADKOQSA-N 527.499 8.660 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O 28525755 BJZCITAJMFYQCT-FZNHDDJXSA-N 675.997 6.688 5 1 KKBF COc1ccc(CNc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1OC 105121907 CCIDBTZAWBNNFX-UHFFFAOYSA-N 618.691 5.126 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 169692202 MFGFAKSTFYWAKE-VTIYRKAUSA-N 609.723 6.232 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587091400 KCPAMWXEESHYOF-UHFFFAOYSA-N 547.445 5.848 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(OCc2ccccc2)c(I)c([N+](=O)[O-])c1 587568684 IMEYFZOZKAJOBR-WNCULLNHSA-N 595.345 6.187 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Br)cc3[N+](=O)[O-])c2c1 587616307 BPBWFSLVNSXWPI-UHFFFAOYSA-N 561.370 5.532 5 1 KKBF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587658793 UQHWWNCIXZRRQD-UHFFFAOYSA-N 568.945 5.693 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1[nH]c2ccccc2c1Nc1ccc([N+](=O)[O-])cc1 963154574 XYLKTPZGBHWOMJ-UGKGYDQZSA-N 535.582 5.612 5 1 KKBF C[C@]1(c2sc(-c3ccccc3)cc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221417 XTOKKIXXZKYFOL-CZZIKKGSSA-N 692.706 7.043 5 1 KKBF CCOC(=O)c1cccc([C@@]2(CCc3ccc(C)cc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963231802 ZAOYOZZCWUJDSF-YMOZBSFNSA-N 785.806 8.139 5 1 KKBF C[C@H]1CSc2ccc(Cl)cc2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240595 RBGMWODBKPRQCS-KLOKIQOXSA-N 688.114 7.108 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857571180 NSAXMHPVGPTXQW-PTDGJBAJSA-N 679.535 5.340 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356493456 UEHMCDLLWVHZJQ-LQFBQNLCSA-N 715.028 9.567 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356494216 VWIPPKPLSGQGGH-ZYIRWWKFSA-N 725.155 13.463 5 1 KKBF Cn1c2c(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041820 KYDGDSAPWLVOME-CONSDPRKSA-N 567.594 5.340 5 1 KKBF endogenous,in-man CN1CCC(C)(C)c2cc3c(-c4ccc(C(=O)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21 95562510 JSKAIXJQBYQAQZ-UHFFFAOYSA-N 530.783 6.510 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=N1 98083353 UBOHCDGUGRKUBR-SEXPAEGTSA-N 583.428 5.228 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccccc1[N+](=O)[O-] 103212694 QZBJHAIQSLEQDO-NDEPHWFRSA-N 582.576 6.476 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 587538410 DSXAHYYLJOPTSX-XUZZJYLKSA-N 508.280 6.026 5 1 KKBF CCOC(=O)CCc1[nH]c2cccc([N+](=O)[O-])c2c1[C@]1(O)[C@@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@]5(Cl)[C@@]3(Cl)[C@@]1(Cl)[C@@]5(Cl)[C@@]42Cl 587645532 YFZNGTPBIBRNGB-VMQATBOQSA-N 752.904 6.822 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2OC)c([N+](=O)[O-])c1 587837876 AEIDQGMMOLVUFC-CHAGWJKLSA-N 622.513 5.951 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3cc4ccccc4c4ccccc34)(C(F)(F)F)N12 962665121 KTQCIWCYEWBXKW-URLMMPGGSA-N 500.520 6.446 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1 963077655 QZBQMPFXQXWPTE-LNFMTQTQSA-N 592.048 6.019 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc([N+](=O)[O-])cc1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816664 GTKNXQSUZDTAPC-RUZDIDTESA-N 564.392 5.213 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C=CC1=C(C)C[C@H](O)CC1(C)C)CO 2356561056 ODGGKCNQKSEQNL-HPJTWKJOSA-N 584.885 9.376 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356573990 JEEGARLDXJKPPW-ZFFSIGDLSA-N 911.362 14.119 5 1 KKBF C[C@@H]1c2c(O)cc(=O)c3c(O)cc4oc5cccc(O)c5c(c4c23)[C@@H]1[C@H](C)CC(=O)c1c(O)cccc1O 2356691311 DXVDILBJEQUZBA-HEWAKGLMSA-N 512.514 5.737 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@](C)(O)CC1(C)C 2356770650 DABKOMRZDANGIJ-NMCOOKLESA-N 582.913 10.793 5 1 KKBF COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2ccc2c(OC)c(O)ccc23)c2ccc3c(OC)c(O)ccc3c2c1OC 2356784309 OAOPQIGMGWBAHJ-UHFFFAOYSA-N 598.604 6.840 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154253 YHFAOMKCOCWUFW-UKILVPOCSA-N 573.480 5.029 5 1 KKBF O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 6006360 XANGYFXKCZCTHO-DHUJRADRSA-N 596.668 7.407 5 1 KKBF CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O 27313294 TXYLRORBUIPAMD-UHFFFAOYSA-N 582.605 6.445 5 1 KKBF COc1ccc(NC(=O)/C=C/c2ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c2)cc1OCCN(C(C)C)C(C)C 48307407 CEZBTMCYYZCUBQ-RVDMUPIBSA-N 568.070 7.199 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 49942511 FITBAVZSOSBRLL-UHFFFAOYSA-N 719.756 5.486 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2cccc([N+](=O)[O-])c2)n1 82214841 QKAJAROTTSMCBE-UHFFFAOYSA-N 505.575 5.086 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)C 83922615 RSHWQBOFCXCVAD-GYZMGTAESA-N 540.920 13.098 5 1 KKBF in-vitro C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744667 KCYOZNARADAZIZ-UTXNGKBBSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O 104350215 VIOJJXRZEGPFSJ-JNLOWZGASA-N 618.899 7.924 5 1 KKBF in-man COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCn1ccnc1[N+](=O)[O-] 299822617 OORLRVZGPYWNNO-UHFFFAOYSA-N 578.988 6.327 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299843958 NZCRJKRKKOLAOJ-ZKTUDAQYSA-N 785.891 6.158 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1 474603296 BTDQRBVJMWSZDL-DLONEKPESA-N 532.662 6.171 5 1 KKBF O=C(N[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587166588 WSWYKLIDRDZESV-SANMLTNESA-N 601.432 7.195 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200906 RBSRANXOJWPLAS-RQWLYIOSSA-N 771.826 9.372 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](C)n4ncc([N+](=O)[O-])c4C)[nH]c3cc21 587266861 BOFANSRMYQTOMN-HNNXBMFYSA-N 609.551 5.004 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587615147 WOQOWIHRVOIMBV-RBJSKKJNSA-N 529.526 5.626 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(-c3ccc(Cl)cc3)c2c1 587617355 DPEQJWZIXUBPGP-UHFFFAOYSA-N 548.020 7.181 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747627 PBBYUQAPXBOEFK-PWECECGKSA-N 529.362 5.390 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587961113 RLPBDQKCUDJLLO-WWMAXSSBSA-N 526.519 9.088 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1ccc(F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 961776877 MURYPJMYKJXNJN-GDLZYMKVSA-N 538.019 6.831 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(c3ccc([N+](=O)[O-])cc3)c3cncc4ccccc34)c(O)c2C(=O)O1 962938410 WGHUNSZGWANZNB-CWQQALFYSA-N 664.070 6.047 5 1 KKBF CC(=O)S[C@@H]1CC2=C[C@]3(CC[C@]2(C)[C@H]2CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@@H]21)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c2ccccc2-c2ccccc21 963230110 WIPFSOYSGZFHND-VMIKMURBSA-N 891.996 8.961 5 1 KKBF COc1c(OC[C@@H](O)CNCc2ccc(F)cc2)cc2oc3cc(OC[C@@H](O)CNCc4ccc(F)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772657847 LYSGVPHRYDQDCJ-LQJZCPKCSA-N 772.886 7.015 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2C[C@H](O)C[C@H]3c4cc(OCc5ccccc5)c(OCc5ccccc5)cc4CCN23)cc1 1857587460 ZFYIXRQRGCDGNY-ASVWTAOFSA-N 536.628 6.548 5 1 KKBF CCCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 2356316434 KDFFQLYROXGQFM-WTCUAJBMSA-N 927.061 6.187 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C 2356606050 ATCICVFRSJQYDV-UHFFFAOYSA-N 538.904 13.162 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216449 SFRGORYSMVIRDD-HSQYWUDLSA-N 523.030 5.388 5 1 KKBF Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742596 SBFZQSOXHKJLJS-JWQCQUIFSA-N 574.486 6.177 5 1 KKBF O=C(O)[C@@H]1CCCN1c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F 27870352 DMWYIAZSRCQJQI-KRWDZBQOSA-N 532.441 5.012 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1 71318472 ATVYSSLBCVWONP-UHFFFAOYSA-N 531.535 5.831 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 85490449 JRHJXXLCNATYLS-HYHFCDFPSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558818 SWQNTOGLOMHKPO-IJSXSWMXSA-O 831.149 12.573 5 1 KKBF endogenous,in-man Cc1c(C(=O)NCCCN2CCN(C)CC2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 95556200 OYOOBXUEPDUQJL-UHFFFAOYSA-N 825.436 6.724 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Br)cc1C(F)(F)F 103280250 PCYZDVLNCVSXGE-UHFFFAOYSA-N 509.544 6.095 5 1 KKBF COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCN(C)c3ccccc3)c2cc1OC 105122306 AGBDODLFWTXHME-UHFFFAOYSA-N 587.681 5.034 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3C[C@@H](C(C)(C)C)CC[C@@H]3c3c([nH]c4ccccc34)[C@@H]2C1=O 105521791 KJUKQSBCDHJAIR-NRAANPGWSA-N 501.583 5.918 5 1 KKBF CC(C)=CCc1c(O)cc2oc3cc(O)c(OCc4cn(CC(=O)OC(C)(C)C)nn4)c(CC=C(C)C)c3c(=O)c2c1O 169345104 XIHLUNSYIDXUJY-UHFFFAOYSA-N 591.661 5.593 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N@@+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 253635502 MKZBCJVAPJMUCL-CDKYPKJRSA-N 749.138 8.715 5 1 KKBF CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@@H]1C[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)CC)[C@@H]4CC[C@@]13C=C2C(C)C 299835711 MMRWUQJZZBDZOH-YCJUBPJFSA-N 691.051 6.379 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1 299837435 KCUHELJIBDKHMW-MHZLTWQESA-N 656.559 8.122 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3ccccc3[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]2C1 299859894 IMIXYKGLMUDETI-ACSBKDLISA-N 623.831 6.742 5 1 KKBF CC(C)COc1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587056625 SPGGWNQVWQPIIN-FQEVSTJZSA-N 523.815 6.049 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(-c2ccc(C(=O)O)cc2F)c1 587143494 FTKCHDWTXZMMPU-UHFFFAOYSA-N 616.557 7.025 5 1 KKBF CCOC(=O)c1c(C[C@@H](O)/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587645460 BJSHKESHUKBVLP-QWYDYZLZSA-N 565.601 7.101 5 1 KKBF CCOC(=O)CCc1[nH]c2cccc([N+](=O)[O-])c2c1C1(O)[C@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@](Cl)([C@@]1(Cl)[C@@]35Cl)[C@]24Cl 587645526 YFZNGTPBIBRNGB-CEAAISQSSA-N 752.904 6.822 5 1 KKBF C[C@@]1(c2ccnc(Cl)c2F)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963014669 JIOUIGNWBBVTOA-PWUYWRBVSA-N 512.972 5.285 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)c1ccc(Cl)cc1 963029198 UIRFWVAZJYWBHZ-KCWPFWIISA-N 576.392 6.884 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C=C(c3ccccc3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228520 SNUWZDRYNUNBCP-YTWZBVJHSA-N 633.613 6.542 5 1 KKBF CCCCC1(CCCC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242827 YMEWBSIFQGWNPV-MHZLTWQESA-N 617.655 7.045 5 1 KKBF CCOc1ccc2cc([C@H]3CC(c4ccc([N+](=O)[O-])cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c1 1911578559 NRMOELDFMJMRJY-JOCHJYFZSA-N 510.934 5.128 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356579779 DWFSIGAGLBDXKW-GWRSVMHXSA-N 625.038 13.631 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356706291 AOPPEYCPJLSBEA-HDRFYMIZSA-N 883.308 13.338 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC 773382 WBIZVQQNVCATBZ-UHFFFAOYSA-N 509.465 5.185 5 1 KKBF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4081749 WOWRAASXLFKIIX-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF CCN1CCC[C@H]1C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27651163 GBCQDORNAXALLH-JHGGYZDPSA-N 542.514 7.566 5 1 KKBF Cc1ccc2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6ccc(C)cc6nc45)c3nc2c1 28766115 XWZRUIXEKCBDAW-UHFFFAOYSA-N 585.712 5.368 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85542412 JKQXZKUSFCKOGQ-GUFOAGDGSA-N 568.886 10.547 5 1 KKBF biogenic,in-vitro C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C=C)c3C 85810456 HXYIQMHXZZPHNJ-UHFFFAOYSA-N 590.724 7.681 5 1 KKBF CCC[C@]1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)=C(O)O1 100032349 ONQFXIPBCQAKLA-FUFSCUOVSA-N 581.647 5.756 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2cccc(Cl)c2)N1 102265419 AOOZBGNPORINSS-HSZRJFAPSA-N 510.978 6.234 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C[C@H](F)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150592314 UDPARJKMQKQQOG-HVRNTETDSA-N 979.149 7.446 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163993998 YISVIPGQAHMJGZ-UHFFFAOYSA-N 660.775 6.850 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@H]%19[C@@H]2c4c6c9c%10c(c4-%18)[C@H]%17[C@@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1 299808558 SWOPXYYGQCBEHG-NOTSYPPISA-N 870.970 13.462 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N@+]8(CCCN9C(=O)c%10ccccc%10C9=O)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@H]6[C@@H]7C[C@H]%108 299811756 OTLPHMQIJSTWNB-LOBJEKCKSA-N 961.176 6.669 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(Cl)c(Cl)c4)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473179784 YTOFDAKDKNHFCX-RMDLJZPXSA-N 585.592 6.588 5 1 KKBF C[C@H]1CCc2sc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2C1 587034294 RVEGSXFAZVJRLX-AWEZNQCLSA-N 522.582 6.698 5 1 KKBF CCCCOc1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587058063 ZZMCYHDYDJDZRS-FQEVSTJZSA-N 523.815 6.193 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1 587200057 UNCMYSBUXPWFGH-DEOSSOPVSA-N 502.571 6.201 5 1 KKBF NC(=O)c1cc(N2CCC(c3nc4cccc(C(=O)Nc5ccc(C(F)(F)F)cc5)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587262528 BNHUZTZUQXPSFD-UHFFFAOYSA-N 552.513 5.225 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587359317 YBQGMZHUCFGCQU-PYLAIEKPSA-N 642.638 8.743 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587547439 LLXPTKQASCNIMO-OZXSUGGESA-N 539.487 7.173 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccco3)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587619240 DKUHJLMXLXHSMU-UHFFFAOYSA-N 559.425 5.526 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C 936069920 IGABZIVJSNQMPZ-RRISHGQDSA-N 538.904 12.852 5 1 KKBF in-vitro CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@]1(C)c1ccc2ccc3cccc4ccc1c2c34 962041836 FWANVOMWOYDCTP-GBWKFYOGSA-N 595.699 5.539 5 1 KKBF Cc1ccc(Oc2ccc([C@]3(C)N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2[N+](=O)[O-])cc1C 962625413 CJIQQOCGYTUCKD-BWKNWUBXSA-N 516.472 5.765 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2C(F)(F)F)N1 963024378 QYGBQIWMHASVQK-NURYBQMDSA-N 639.674 6.988 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(F)c(O)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215493 BJVHRNVEQVRVCO-AHWVRZQESA-N 660.523 5.311 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(-c3ccc(Br)cc3)nc3ccccn23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229319 URRLLYHEUVPAGS-RYCFQHDISA-N 776.556 7.636 5 1 KKBF Cc1onc(C(=O)O)c1COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963243006 YYRXCMVAKDYNTJ-NYDCQLBNSA-N 736.646 6.132 5 1 KKBF CN1CCC[C@@H]1CCN(CCNc1ccc([N+](=O)[O-])cn1)c1ncc(-n2ccnc2)c(-c2ccc(Cl)cc2Cl)n1 1772644376 NROQDQDUDAQCNP-HXUWFJFHSA-N 582.496 5.342 5 1 KKBF COc1cc(/C=C/C(=O)OC[C@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857603902 KANUQSLCHFWUCR-ZVBLBKCWSA-N 641.805 7.951 5 1 KKBF CCSc1sc(-n2nc(C)c(Cc3ccccc3[N+](=O)[O-])c2C(=O)OC)nc1-c1ccc(Cl)c(Cl)c1 1857756000 JCOXVOVBFKLJSQ-UHFFFAOYSA-N 563.488 7.009 5 1 KKBF O=C(NCc1ccc(F)cc1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857770942 DWNDYKSTTMJVFN-MUUNZHRXSA-N 541.604 6.434 5 1 KKBF COc1cc2c3cc1Oc1cc(cc([N+](=O)[O-])c1O)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C 1911580452 KIXMLXALOQLMLA-VSGBNLITSA-N 653.732 6.768 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)CO 2356616008 PJEBCMWOHPBCLB-AGSXMJPOSA-N 584.885 9.376 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@H]1O)[C@@]35O 2356623137 BPTBAWXYTBXODK-IXTGQHRRSA-N 850.965 5.008 5 1 KKBF CCCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2483979 PCWWYLLZVPZLNX-UHFFFAOYSA-N 545.548 5.763 5 1 KKBF COc1ccc(N2C(=O)[C@H]3c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 17221555 DGKFVZWKJNAMFW-PMHBHBMSSA-N 501.583 5.918 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529117 AZMYTHBVRWQUGM-IVUOSGLUSA-N 546.711 6.169 5 1 KKBF COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(Cc3ccc4ccccc4c3[N+](=O)[O-])CC(=O)N1[C@H]2COCc1ccccc1 58581515 ONHZUXBDSCSRPN-WNJJXGMVSA-N 611.695 5.609 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CCCC/C=C\C/C=C\C/C=C\CCCCC)CC(=O)N[C@@H](CCC[N+](C)(C)C)C(=O)O 86006716 WHEDVLCLIBYVOL-PIKDYFENSA-O 764.169 11.855 5 1 KKBF CCCCOCCOC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104964971 NNYITDZJJSGBMT-XMMPIXPASA-N 612.705 5.273 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105121904 RFATYBAIHGPUQK-UHFFFAOYSA-N 626.636 6.127 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C(=O)O[C@@H](CN(C)C)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118921656 PEUFDGUSLWHDHU-ZJWXXUNSSA-N 557.928 7.824 5 1 KKBF CCN(CC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 206911788 WBOFRPCWJLLJAF-RRPNLBNLSA-N 668.872 5.841 5 1 KKBF CCCO[C@H](C)C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCO)C(CCC(=O)NCCO)=C4C)c(C)c3[C@@H](C)OCCC 299806497 UOIUQVPOPUKYOJ-LOYHVIPDSA-N 769.000 7.026 5 1 KKBF Nc1nc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cs1 587022108 UOEYIJBOJHTSIC-UHFFFAOYSA-N 546.564 6.218 5 1 KKBF FC(F)(F)Oc1ccc(/C=C/c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587121495 ANCQSMVWGFIHDB-UKTHLTGXSA-N 610.433 9.916 5 1 KKBF N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@@H]1c1ccccc1F 587157326 SNBHLJBMYAUXSI-IIMAJNMQSA-N 521.504 5.326 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2c3ccccc3c3ccccc3c2[nH]1 587220782 DHPICIVYKBWNHK-MGBGTMOVSA-N 553.706 9.275 5 1 KKBF CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587230627 GQSPBWVFNRJECC-UHFFFAOYSA-N 867.946 5.045 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 587538402 DSXAHYYLJOPTSX-QPPBQGQZSA-N 508.280 6.026 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)nc4ccc(Br)cc4c3Cl)c2c1 587617382 DVFGZYARLQWGRA-UHFFFAOYSA-N 629.920 7.057 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587661810 CUGRSHZYUWVGOK-UHFFFAOYSA-N 593.478 6.535 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](CCC2OCCCO2)(c2cccc(F)c2F)N1 963008283 BKYZUSGHRVOUAX-LWQYYNMXSA-N 595.646 5.899 5 1 KKBF COc1ccc([C@H]2C[C@@]3(c4c(OC)cc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963217262 PMBNPFSONFJVNZ-SYJHBWKNSA-N 789.750 7.262 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(C(F)(F)F)cc2)(C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225653 ARLJRDYHYIYDRC-WOGQQFDQSA-N 731.680 8.312 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(C)cc1)C2 1772603909 DNUUSHHCUFRDIJ-ISPXZTCRSA-N 530.729 5.590 5 1 KKBF CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCCC=CCCNC5=O)cc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c3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2356854026 IEQUDZMRAGKBCG-BVAGGSTKSA-N 505.571 5.051 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOc2cccc3c2CCC[C@@H]3CCCN2CCN(C3CCCCC3)CC2)c2nonc12 72181602 YUTPETHWJDAHPC-RUZDIDTESA-N 606.768 5.789 5 1 KKBF C[C@](O)(CSc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 73315019 JGUJZFVSEUNJSR-KRWDZBQOSA-N 504.284 5.426 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCc3ccccc3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82135887 RGMMQGJRUMEZBE-UHFFFAOYSA-N 527.581 5.044 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)c(C(=O)c2ccccc2)c1 95542156 MLAAUWCHQDQDLV-QIDPBMOUSA-N 745.836 8.235 5 1 KKBF CCNc1nc(N2CCC(CCCC3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)CC2)nc2cc(OC)c(OC)cc12 105109488 ABTOBOWDWLIMCW-UHFFFAOYSA-N 632.806 6.635 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@@H](O)CCC1(C)C 144995516 XKZNJISAWCILGX-ZNESFSIESA-N 552.887 11.433 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1c(Br)c2ccccc2c2cc(Br)ccc12 169339482 CPEWKYFCXDKCON-JOCHJYFZSA-N 507.310 7.454 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cccc12 586938115 UYPJSZAWHOCLHJ-MUUNZHRXSA-N 733.807 5.347 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(-c4cccc5ccccc45)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587050417 PXGQYGBOJNCBMO-UHFFFAOYSA-N 609.037 8.986 5 1 KKBF C[C@@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333324 NEYXHHOVDBZDOA-FIBWVYCGSA-N 531.511 6.518 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587620548 VDSMWHLXLPYNFY-UHFFFAOYSA-N 549.474 5.563 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587715936 YTFWAGLZNXEDEM-POXIFTRPSA-N 543.311 5.497 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069880 RDUYXVUZPBWYNT-KDTSNEEDSA-N 939.416 14.899 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cc2cccc(Br)c2)(c2ccc(C(F)(F)F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213071 GCHVLQZEPCQLBB-SCAVLVJOSA-N 818.555 8.737 5 1 KKBF Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1ccccc1[N+](=O)[O-] 1857642237 OSGCDOWVVFNKJH-UHFFFAOYSA-N 549.461 7.385 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055710 WRUOCCLYSNWLOL-IRLDBZIGSA-N 549.208 6.072 5 1 KKBF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 6041361 LPQBBBAIRRNDKR-JEBAPFTOSA-N 507.627 6.414 5 1 KKBF CN(CCNC(=O)c1cc(Cl)c2c(=O)c3ccccc3[nH]c2c1)CCNC(=O)c1ccc(Cl)c2c(=O)c3ccccc3[nH]c12 26831662 ZAGAOLKOAMFCFM-UHFFFAOYSA-N 628.516 5.074 5 1 KKBF CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CCCc1ccc([N+](=O)[O-])cc1 26982855 XYHRDQOAIUJLAB-XGJRVREISA-N 636.815 5.426 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398396 CQMHPRSNJHHVCH-CLJLJLNGSA-N 564.708 7.615 5 1 KKBF CC1(C)C=Cc2cc(CN(c3ccccc3)S(=O)(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)ccc2O1 72181778 NRZQOKIZCZOKMX-UHFFFAOYSA-N 577.058 7.620 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnoc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 95583001 YAIOGJGISKOSKE-PGUFJCEWSA-N 838.456 9.222 5 1 KKBF CCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 103250606 OBEUJENJUOHVIX-UHFFFAOYSA-N 530.585 5.750 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627189 ISRXFUSSZHWGNX-AJTXRPGUSA-O 767.062 11.294 5 1 KKBF COc1ccc(C[N@+]23CC[C@@]45c6ccccc6N6C=C7[C@H]8C[C@H]9[C@H](CC[N@+]9(Cc9ccc(OC)c(OC)c9)C/C8=C/CO)[C@H]7N(c7ccccc7)[C@@H]7OCC=C(C2)[C@H](C[C@@H]43)[C@@H]7[C@H]65)cc1OC 253883903 PZQLMQHTASUMAA-RLWBWWNVSA-N 889.150 8.000 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299861292 IDRJHWORCCOCRE-QNGWXLTQSA-N 757.942 10.718 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc12 586943836 AFRMIQOEJWFACM-UHFFFAOYSA-N 613.877 6.825 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c3cc(Br)ccc3n2)c1 587000510 BRCSIMKHYKULOQ-PKNBQFBNSA-N 558.439 7.816 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587262837 IGRNAIVFGUODOW-OAHLLOKOSA-N 609.547 6.104 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2C2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2c1cccc2[N+](=O)[O-] 587336858 AYLLAHQDGBWIEE-HSZRJFAPSA-N 526.432 5.195 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)(F)F)cc3)c(C)c2c1 587620168 RCTPQRJMBPPBHU-UHFFFAOYSA-N 521.473 5.760 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587692651 BKHWSFKTAABHJW-FNODVLLQSA-N 550.812 5.357 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587744386 DYYJSORLBRHSCG-JBEBIEQOSA-N 500.368 5.741 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587749755 FEHPFWGPKBMWBR-RKOGDMNLSA-N 576.463 5.826 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c5cccnc5c5ncccc5c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587930374 ALPORPHYHYLPHH-FLASPHMUSA-N 520.677 7.556 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccc(Cl)cc3Cl)CCCC2)c2cc(Cl)ccc21 653817020 VMGAWAGBUUDCJA-LMSSTIIKSA-N 568.952 7.254 5 1 KKBF O=[N+]([O-])c1ccc(N2CCN(CC[C@]3(c4ccc(Cl)cc4)c4cccc(F)c4CCN3[C@@H]3CCSC3)CC2)cc1 962719173 VINKJUAJOOFAHS-JOMNFKBKSA-N 581.157 6.207 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](C(=O)c2ccc([N+](=O)[O-])cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963095124 MOBGRMNFYHVHMO-LQJZCPKCSA-N 568.629 6.822 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209004 OCWZWGOHTZPGNG-FYYLOGMGSA-N 553.229 6.659 5 1 KKBF O=c1c2c(Nc3ccc(Cl)cc3)nn(-c3ccc([N+](=O)[O-])cc3)c2nc(Nc2ccccc2)n1-c1ccccc1 95571962 UEUYHEVQRNVATH-UHFFFAOYSA-N 549.978 6.620 5 1 KKBF c1cc2sc1SSc1ccc(s1)SSc1ccc(s1)SSc1ccc(s1)SS2 102932612 RYUWLBGMUGBRGK-UHFFFAOYSA-N 585.044 11.444 5 1 KKBF O=C(/C=C/c1ccccc1O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103219754 DPMGNYKLICHPJQ-XZXPPUMWSA-N 500.898 5.435 5 1 KKBF CCCCOCCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104964603 QBHWNUABQAXEKG-VWLOTQADSA-N 612.705 5.273 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2cccc([N+](=O)[O-])c2)n1 105163138 PHJGHVIXXGCQFH-UHFFFAOYSA-N 551.525 5.664 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(C)o4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197850 LMKGVJCWTMUVIF-UHFFFAOYSA-N 529.578 6.373 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169298665 NYQQCQUICGAJKY-YWWNCKLJSA-N 969.142 7.354 5 1 KKBF O=C(Nc1ccccc1F)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1ccccc1F 169312898 PQTGKOYJAOIZET-UHFFFAOYSA-N 539.498 6.230 5 1 KKBF COc1c(OC[C@H](O)CN2CCCC2)cc2oc3cc(OC[C@@H](O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206914867 IWGLSJSAWCTFQS-RRPNLBNLSA-N 664.840 5.349 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6C)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C 238786739 ODUUBWVGQQYQAQ-KSTFKLPXSA-N 592.652 5.909 5 1 KKBF CC(/C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O 263621104 UVCQMCCIAHQDAF-SAOXIFLVSA-N 741.154 12.434 5 1 KKBF in-vitro CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299807807 YVXFWAJRXNVOFW-IRTXAMTDSA-O 786.899 5.577 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 586948538 KACFWFRXHHBPQT-UHFFFAOYSA-N 555.332 6.029 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc(-c4cccc(Cl)c4Cl)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587015099 FNNODQBPSXKSFM-UHFFFAOYSA-N 600.439 7.942 5 1 KKBF CC(C)(C)Oc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(N)cc1F 587136795 WAHCYOLWRDNQJO-UHFFFAOYSA-N 553.546 6.411 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C 587591140 UTAFMUKABBJCFD-HIUYCKLGSA-N 760.891 9.875 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587666857 UKDGUGRUCYKFMU-UHFFFAOYSA-N 671.776 6.883 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587748265 SZZPDTVXNGIQGX-MQNRADLISA-N 515.379 6.016 5 1 KKBF CN(CCN(C)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)C(=O)c1ccccc1F 653787723 JQMIUXQERSHFJW-UHFFFAOYSA-N 542.489 5.541 5 1 KKBF O=c1c(-c2ccc(C(F)(F)F)cc2)coc2c1c(O)cc1occ(-c3ccc(C(F)(F)F)cc3)c(=O)c12 653916402 QZWACXVSFFFKSM-UHFFFAOYSA-N 518.365 6.977 5 1 KKBF CCc1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)o1 963139651 HOUYVFDYOINZFE-PMERELPUSA-N 527.577 5.340 5 1 KKBF CCOC(=O)CCCC[C@]1(c2cccc(CN3CCCC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223785 MGJZHPPEGNHMAZ-BIMBCEMMSA-N 792.842 7.432 5 1 KKBF Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1[C@]1(C(Cl)(Cl)Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226651 OYNTVSLFCSOSEU-LUPQGNFSSA-N 874.901 8.959 5 1 KKBF CCCN(CCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772605261 OQEHSHLMNAPCEQ-IOWSJCHKSA-N 724.980 7.401 5 1 KKBF O=c1nc(N2CCC[C@]3(CCCCN3CC3CCCCC3)C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857618790 QVFJKOQEGXUQHT-XMMPIXPASA-N 524.609 5.989 5 1 KKBF CC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 2356475314 XYRCPMXSIHHGSO-MCTOTANMSA-N 620.610 6.983 5 1 KKBF COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211717 WFMRWEDEMUYZEG-FYYLOGMGSA-N 500.338 5.318 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273718 ZGUJDFPUEREULB-BJKOFHAPSA-N 553.534 5.841 5 1 KKBF CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28474220 HECKVONBXHOLAH-DVTKYRPYSA-N 641.190 6.052 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 29401205 FJSQSYFVZJVZQW-DHIUTWEWSA-N 502.567 5.922 5 1 KKBF COc1ccc(CNCCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 80490975 QSITWGOZFMMEGH-UHFFFAOYSA-N 537.616 5.510 5 1 KKBF CC(C)=C[C@H]1C[C@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 85798105 QSAFXQIKPWJREW-GDQKKQSBSA-N 620.610 7.038 5 1 KKBF endogenous,in-man COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCC(OC)CC1 95576930 TVDMNAVEYCMHEO-DNGXXSEMSA-N 584.518 6.898 5 1 KKBF Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 98085711 XRIZCMOTRZKCIR-GDLZYMKVSA-N 529.556 5.594 5 1 KKBF COc1ccc(CNc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc3cc(OC)c(OC)cc23)cc1OC 105136071 AHQVMTZAPLPDGZ-UHFFFAOYSA-N 630.702 5.139 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@@H]43)cc1CC2 169356472 OFVCLEVYGVDROK-JHIBKCPMSA-N 572.793 6.831 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCC[C@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@@H]5[C@@H]4[C@@H]3[C@H]12)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627587 PLOWNUXARBGGGG-CZPLXQPLSA-O 815.150 10.318 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169726427 PQRXHDGVJRPPSF-LQJZCPKCSA-N 608.739 5.805 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@@+]8(Cc9ccc([N+](=O)[O-])cc9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1 253635631 YLVXKWTUSBUFLM-YFYJWIDJSA-N 859.040 7.782 5 1 KKBF CCC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@+]6(CCC)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253898290 RZXCKNVSSZPLGB-CHSMVWFASA-N 670.942 6.116 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299818496 YVXFWAJRXNVOFW-NSHWSOMSSA-O 786.899 5.577 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2[N+](=O)[O-])CC[C@H]1C)C(C)(C)[C@@H](O)[C@@H](O)[C@@H]5O 299864271 RDLPSHKPBFAKBB-LVOLWZCISA-N 623.831 6.598 5 1 KKBF O=C(O)c1cc2[nH]c(COc3cc(F)ccc3[N+](=O)[O-])nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587159508 PXSAIOAWIURLPH-UHFFFAOYSA-N 541.447 5.471 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1 587572979 AOVVTIXWZATQLI-FIBWVYCGSA-N 533.492 6.376 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587748221 SUNYNCMUQYGDSC-PVPMGCCUSA-N 535.369 6.492 5 1 KKBF COc1ccc([C@]2(c3cccc(Cl)c3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1[N+](=O)[O-] 962950680 HRGGRTFXADZQHR-SANMLTNESA-N 532.946 6.219 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cnn(-c3cccc(Br)c3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218263 QPEMDVBAVIPNJE-JDXGNMNLSA-N 726.496 6.507 5 1 KKBF O=C(O)c1ccccc1NC1=C(Cl)[C@]2(C[C@@H](c3ccccc3)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239319 PRRFEXFFQAFDMQ-PWEVIHLASA-N 817.207 8.503 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3C=C4C(C)(C)C[C@H](O)C[C@@]4(C)O3)C(=O)O2)[C@](C)(O)C1 2356659594 KQQRQKINDGGYIE-ASTVJDLFSA-N 630.822 7.208 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O 2356725905 BWLXXKZUWYZFGI-HHTYSFQGSA-N 586.901 9.742 5 1 KKBF O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1nc(C(=O)N2CCc3ccccc3C2)cs1)c1cccc2ccccc12 29229666 INTSHLCZQVTJSM-NDEPHWFRSA-N 562.651 6.117 5 1 KKBF O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 72122961 APODCBJZVFWJPL-UHFFFAOYSA-N 616.596 7.434 5 1 KKBF CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)c-2cc1C 87515662 VWNYWMQTGMMBAE-FDNVDLHQSA-N 676.928 5.568 5 1 KKBF in-vitro CC1(C)C(/C=C/C(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Cl)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Cl)cc21 95563340 CLPAZYOBOVWANB-UHFFFAOYSA-N 659.210 8.923 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c(=O)n(Cc6cc(C(F)(F)F)cc(C(F)(F)F)c6)c(=O)c6c(C)c(cc1n2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OC 95612757 YBEYBVXHHYXICN-PYHHMDQSSA-N 835.846 10.019 5 1 KKBF O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([125I])c(=O)c([125I])c-2oc2c([125I])c(O)c([125I])cc12 150340111 VDNLFJGJEQUWRB-VUMIBXKJSA-N 965.678 9.001 5 1 KKBF in-man CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(I)c1 254133848 DGLBLWLMXGLLNB-YGZVCBRSSA-N 782.723 9.734 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255269315 SVQBXFMDOMCWNO-QAFHYJSPSA-N 600.884 8.729 5 1 KKBF Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2c3ccccc3cc3ccccc23)cc1 473118045 KLRZKYAMXPXPPA-BHVANESWSA-N 678.770 8.274 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1OC 587239019 RWCHGFGDLCEICN-UHFFFAOYSA-N 537.532 5.911 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557595 NOOSHMWKIDACPE-LSYYVWMOSA-N 501.466 5.896 5 1 KKBF CCCCCC[N+](C)(CCCCCCCCCCC(=O)OC)CCCCCCCCCCC(=O)OC 653735431 DQAOQVQCGBNJGC-UHFFFAOYSA-N 512.840 8.381 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962572986 LXFNJINOFIAWGB-AKGWNBJDSA-N 622.033 7.253 5 1 KKBF COc1ccc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 962934955 KYNBDJQQPHOEMY-NGMXXOLISA-N 695.512 5.512 5 1 KKBF C[C@]1(c2cc(F)c([N+](=O)[O-])cc2Br)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963205822 YKERXMXPKLGYRU-FREGXXQWSA-N 621.415 6.613 5 1 KKBF CC(C)c1ccc([C@]2(c3cnc4ccccc4c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214131 KBGFIBRTMMEGLC-VCRWUWJOSA-N 750.764 8.433 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C(F)F)([C@@H]2CCCCC2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224754 MTVHXCIABNDCFH-GQMZVLBDSA-N 651.575 5.689 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc3ccccn3n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227686 QSPQBDLEQXYOTB-XCZPVHLTSA-N 621.562 5.206 5 1 KKBF CC(C)(C)c1ccc2c(c1)[C@]1(CCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233967 LAIPOZVYMODXGT-LUPQGNFSSA-N 679.682 6.793 5 1 KKBF CCc1oc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)OC 963242886 YOMLEMUOSFFFRB-RBJSKKJNSA-N 657.588 5.500 5 1 KKBF CCOC(=O)/C=C/C[C@@H]1CN(Sc2ccc([N+](=O)[O-])cc2)C[C@H](n2nc(C)c3c(Cl)c4cc(OC)ccc4nc32)O1 26157446 KLLVTAXEJBUYOL-WYCJRWTJSA-N 598.081 5.879 5 1 KKBF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OCc2ccc([N+](=O)[O-])cc2)cc1 27738018 KRVHJCNDOOSYMN-IZZNHLLZSA-N 542.057 5.584 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)[C@@]1(C)C5=CCC(C(=O)OC)=C1C(=O)OC)C(C)=C4CC)c(C)c3CC 28256900 ZUBNUJWKGLODPE-KXQOOQHDSA-N 618.778 7.977 5 1 KKBF Cc1nc2ccccc2c2ccc(NC(=O)NCCCCCCCCCNC(=O)Nc3ccc4c(c3)c(C)nc3ccccc34)cc12 58591698 LGNCIZWOKRCBJS-UHFFFAOYSA-N 626.805 9.380 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961885 SLNVSARGYGJHFA-RUZDIDTESA-N 597.807 5.769 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3cccs3)c2cc1OC 105138723 QQGXYFDCSOJNDR-UHFFFAOYSA-N 564.668 5.405 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4cccc(OC)c4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190966 WVMKLSGDDVNAGZ-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3Cl)cc2[N+](=O)[O-])CC1 165352407 IBSSUXNMLJDLEB-UHFFFAOYSA-N 879.883 9.244 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)O[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238762825 XNCCVHMESOHPPD-KGIKBXKBSA-N 901.202 13.075 5 1 KKBF O=S(=O)(NC(=S)NCc1ccccc1)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc23)cc1 473123279 VARYYKGYXQLULK-YTTGMZPUSA-N 616.768 7.295 5 1 KKBF C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(CC(=O)C4=C3C)C3=NC(=C2)[C@H](C)[C@@H]3CCC(=O)OC)C(CC)=C1C 504799625 OQBWHEDVFZCHFE-GCJKJVERSA-N 546.671 6.448 5 1 KKBF biogenic Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(Br)cnc(Br)c2[nH]1 586949149 RNWDWJUWBBUSGL-UHFFFAOYSA-N 567.219 5.167 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(I)c(I)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587178827 METHQPSINSWGMK-UHFFFAOYSA-N 700.226 6.721 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@@H]3CCCCN3C)c3ccccc13)O2 587386052 HPBJZFDZWMGVCP-JCOAXYOVSA-N 650.517 6.438 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587615148 WOQOWIHRVOIMBV-UFHPHHKVSA-N 529.526 5.626 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H](c3ccc(Cl)cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c2c1 587618067 NGZPNVHOPSMQRP-VMPREFPWSA-N 646.077 6.397 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587869556 KHQWUDCYKNDLGO-UHFFFAOYSA-N 553.906 5.324 5 1 KKBF CC(C)CCCCCCCCCCCCCCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587957414 LBEHTYBAMRKEMJ-UHFFFAOYSA-N 652.876 11.285 5 1 KKBF CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@H]1c1ccc(C(=O)O[C@H](C)Cn2c([N+](=O)[O-])cnc2C)cc1 653791405 UWERUQQBFCQSFI-CMJOXMDJSA-N 543.502 5.062 5 1 KKBF O=[N+]([O-])c1ccc([C@]2(c3ccc(Cl)c(Cl)c3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962697932 GXJZRCYQYGGOJZ-DFBJGRDBSA-N 503.426 6.696 5 1 KKBF Cc1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 963089299 XCWGEEIPBUDAKW-BUZXVGNNSA-N 797.757 8.547 5 1 KKBF Cc1ccc([C@]2(c3cc(Cl)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 963217967 FBRWUZUVOVHLNO-YAYIQTBWSA-N 774.997 9.030 5 1 KKBF CCCCCOc1ccc([C@]2(CCCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963233684 KFJGAPWUDHUJMU-VVXVWDIVSA-N 795.842 8.707 5 1 KKBF COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1 1772638026 IUPLPJJSKWVCHA-RWYGWLOXSA-N 874.328 8.260 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)[C@](C)(O)C1 2356706756 SHOZLVAFPCSDKR-DTFWVQHLSA-N 626.922 10.078 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055715 WRUOCCLYSNWLOL-IFMALSPDSA-N 549.208 6.072 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4079950 UYUMDCOCNJFVIU-LADGPHEKSA-N 579.915 5.572 5 1 KKBF CC[C@H](C)CCCCCCCCCCCCC(=O)O[C@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451319 YIJPZBLUEREMSE-BJKOFHAPSA-N 520.714 8.813 5 1 KKBF biogenic COc1ccc(CN(C)CCCSc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26475992 OLEFMMCBNLBWBA-UHFFFAOYSA-N 567.711 6.565 5 1 KKBF C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1 26578411 XPRDWAMLFOLCLZ-HKBQPEDESA-N 598.660 6.126 5 1 KKBF CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)OCC)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 26657224 MNYXMYICRPOHBY-UHFFFAOYSA-N 551.607 5.738 5 1 KKBF COc1cc(C(=O)OCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28967129 PMLPQROSSLJREN-UHFFFAOYSA-N 545.632 5.745 5 1 KKBF CC[C@@H](C)Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163807 OCDKUZMPCQJUQZ-CYBMUJFWSA-N 500.411 7.360 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82214824 CLGUWKLIWGQLSS-OALUTQOASA-N 508.022 6.011 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 85840985 ABTRFGSPYXCGMR-UDRIPXEUSA-N 552.887 11.743 5 1 KKBF endogenous,in-man COC1CCC(/N=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 95573462 GUOBSTMREZWVSV-CDSHQWRTSA-N 568.519 7.198 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F 95606371 KHBDHGUQOPEDSD-UHFFFAOYSA-N 801.058 10.736 5 1 KKBF COc1ccccc1CNc1nc(N2CCC(CNC(=O)c3cccc(C)c3[N+](=O)[O-])CC2)nc2cc(OC)c(OC)cc12 105136079 WQNKIIILYIJFTG-UHFFFAOYSA-N 600.676 5.131 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)sc2Cc2ccccc2)cc1[N+](=O)[O-] 169709952 BFZAFYLTNQQTQB-UHFFFAOYSA-N 810.984 6.549 5 1 KKBF CCCN1C(=O)c2ccccc2[C@]1(OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)c1ccc(OCOCC[Si](C)(C)C)cc1 169874149 JFQSWXHKGFHDGF-WJOKGBTCSA-N 607.736 6.786 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 238738130 MWYOBHAXJKHHFR-BQLQDKTLSA-N 554.903 11.801 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@H]([C@H]2C[C@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@H]24)[C@@H]13 253680113 XNLNOPNZZFRERA-GCMFOFLFSA-N 867.150 10.003 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299820054 CKEORTDUQSXQTK-BZAFNZSTSA-N 842.997 7.471 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010636 LWOJZDVPWYGJBB-DQKMBYLISA-N 584.852 5.864 5 1 KKBF CC[C@H](Oc1ccccc1Cl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587061464 HAXFLPOFSNDGRK-DEOSSOPVSA-N 540.959 7.028 5 1 KKBF C[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C=C(c2ccccc2F)NO1 587158945 ZETDFJYXRZPSOI-WJOKGBTCSA-N 549.514 5.775 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 587538376 AERRSZSLTFDOAQ-JYFHCDHNSA-N 518.319 5.968 5 1 KKBF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587574331 FHFQMZRXOIMAKI-DHIFEGFHSA-N 571.538 5.848 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cccc1[N+](=O)[O-] 587577459 SETYCZKDMSZUIO-IRPSRAIASA-N 510.502 5.738 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587691628 HGDKIOLPVGBKTD-OYLFLEFRSA-N 503.799 6.593 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(COc2ccc([N+](=O)[O-])c(C)c2)c1 587860603 YWWSKRHIRKRTHR-UHFFFAOYSA-N 526.376 6.740 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2ccc(-c3ccccc3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215665 MTYTVBWNGPTNDN-BFISLCJDSA-N 813.860 9.283 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225507 NRWMDPDVEXWOQZ-JUKUECOXSA-N 802.594 8.174 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(F)c4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5c(=O)c4cc3c2)[nH]1)C(C)C 1857613704 LYOZUKZKCWAPEP-SEXBWERRSA-N 848.933 7.107 5 1 KKBF O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1 1857620559 MYJSNJIVDDYHMU-MUUNZHRXSA-N 664.781 5.815 5 1 KKBF O=C(c1ccc(Cl)cc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)C[C@H]1c1ccc(Cl)cc1 1857653285 PHJKWTRRDQSXRK-MFERNQICSA-N 844.806 12.556 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(=C(C)C)CC[C@@]1(C)O 2356820931 FPMYHSUBVJYCMZ-XRSDMRJBSA-N 552.887 11.743 5 1 KKBF O=C(NCCOc1ccccc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4208450 LQNBNBOGWKMVFP-GMAHTHKFSA-N 500.338 5.189 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccccc1Br 4214840 UCJTXKREXRTADR-FGZHOGPDSA-N 522.827 6.341 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27326179 NRUVICOXXLOXCB-YACNBPEVSA-N 623.710 5.118 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 49047241 VVHBVIYSSIUBAX-UHFFFAOYSA-N 530.665 6.906 5 1 KKBF CC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 49889144 XYRCPMXSIHHGSO-VDSQSLJXSA-N 620.610 6.983 5 1 KKBF endogenous,in-man COc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1 64548639 GSNKTFWNKCQVKN-UHFFFAOYSA-N 530.550 5.643 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134652 YWKZPHFBWKVBFA-NTKDMRAZSA-N 533.629 5.056 5 1 KKBF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135535 JRHNTOGAPKGBKW-IAGOWNOFSA-N 513.520 5.801 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560874 XDLWXFJWIDMGBA-APWHKNCPSA-O 805.111 12.016 5 1 KKBF endogenous,in-man CCc1c(O)c2c(=O)c3c(O)c(C)c(O)c4c3c3c2c(c1O)c1c(O)c(C(C)C)c(O)c2c(=O)c5c(O)cc(O)c(c5c3c21)[C@@H]4c1ccc(O)cc1 85854054 NKPSKCIDWCVTGA-IBGZPJMESA-N 698.680 7.040 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCCN1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc12 103204623 CIRONTZJNGLJOR-XMMPIXPASA-N 543.502 6.004 5 1 KKBF CCCCN(CCCC)CCNC(=O)c1ccc(CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 104955630 VMPULIFXEOYGCQ-UHFFFAOYSA-N 537.686 5.280 5 1 KKBF O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc(Br)c2)nc(Cc2ccc(F)cc2)n1 473114354 MZBZCIJCLSZGMH-UHFFFAOYSA-N 537.388 7.563 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1 474609683 SKWLDRSDISNIQR-STDWZSPESA-N 535.460 5.266 5 1 KKBF O=C(CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(F)cc1 587162007 GKGDLEMMSNRZGC-UHFFFAOYSA-N 522.488 5.800 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)c(F)cc4[nH]3)c-2cc1F 587172232 DPNZHZUQSPFFCR-UHFFFAOYSA-N 733.150 8.789 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587222491 KDVSAVWPPWQZPT-VSGBNLITSA-N 699.562 5.115 5 1 KKBF O=C1C[C@]2(Oc3c1ccc1c3CCCC1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587533597 RMJYSTZHTNQZFB-RRHRGVEJSA-N 586.643 8.384 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1[N+](=O)[O-] 587577982 VFZTWANSCGONKO-VAVYLYDRSA-N 510.502 5.738 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC 587860289 SNZLYRWKPGKVKC-UHFFFAOYSA-N 563.419 5.962 5 1 KKBF Cc1c(C)c2c(c(C)c1Oc1ccc(O)n1-c1cccc(Br)c1[N+](=O)[O-])CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 587937450 RZIGQGHLABJEHX-ZVSILOTISA-N 711.782 12.094 5 1 KKBF Cc1c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2cc(OC(C)C)ccc2n1C 963213846 IBZURTVOSHUOPX-AFPLUKJUSA-N 706.708 7.146 5 1 KKBF CCC[C@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213895 IZDIHUTVRCPPLV-GVYVVWIYSA-N 641.608 6.652 5 1 KKBF CCOC(=O)CCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 1857551783 DGMLKMDLOMIMGJ-UHFFFAOYSA-N 536.621 6.466 5 1 KKBF COc1cccc(COc2ccc(C[C@H](NC(=O)Cc3c(C)n(C(=O)c4ccc(Cl)cc4)c4ccc(OC)cc34)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1 1857585383 BZCRBIPZABYMNB-QNGWXLTQSA-N 859.741 7.225 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)CO 2356506830 KWCKOZSJPUPNQQ-QOZRZDGHSA-N 584.885 9.376 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356620927 JJPMVSRTRMLHST-BAEGBANDSA-N 584.885 9.684 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154295 JSSMROKKVHYFJZ-AOYPEHQESA-N 589.523 5.318 5 1 KKBF O=C(Nc1cccc([N+](=O)[O-])c1)N[C@@H]1C(=O)N(CC23CC4CC(CC(C4)C2)C3)c2ccccc2N(c2ccccc2)C1=O 49733716 RXEYBUJREBXOGM-SKUCLJJPSA-N 579.657 6.013 5 1 KKBF CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4 58650994 ZDVKBGNYCWCWDZ-MWOZDUBJSA-N 535.600 5.935 5 1 KKBF in-vitro COc1cccc2c1CCC[C@H]2CCCN1CCN(C2CCN(CCCCCCNc3ccc([N+](=O)[O-])c4nonc34)CC2)CC1 72181302 ZNAHVWKMCCDTQB-MHZLTWQESA-N 633.838 6.094 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105163151 YQVQRCFPCXJVSZ-UHFFFAOYSA-N 535.526 5.964 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@H](c1cccc([N+](=O)[O-])c1)c1c-3[nH]c(=S)[nH]c1=O 150540347 RUGZHXXWBSLLRW-FGZHOGPDSA-N 626.636 5.359 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2c3c(cc(OC)c4c(=O)c5cc6ccccc6nc5n(C)c34)OC(C)(C)[C@@H]2OC(=O)/C=C/c2ccc(OC)cc2)cc1 299828712 SHUOEBJRPWSQHA-RHQFMOJESA-N 726.782 7.360 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@@H](CC[C@]43C)C(C)(C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]2C1 299857053 DQSXKOZVKUBSCF-UJKFIUSSSA-N 623.831 6.742 5 1 KKBF CCC1=C(C)C2=CC3=NC(=C(C)C3=C/C=C3\C=Cc4ccccc4N3C)C=C3NC(=C4C(=O)N(OC)C(=O)C5=C(C)C(=CC1=N2)N=C54)[C@@H](CCC(=O)OC)[C@@H]3C 377841311 KYZFJDYMNYRNJC-PBJDSFMRSA-N 748.884 7.299 5 1 KKBF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586941352 SJGGACDQJBWCMD-KHPPLWFESA-N 581.606 5.244 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059176 UQWKFUVFUVFXQC-LXANVCGNSA-N 576.527 9.448 5 1 KKBF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587164605 XOLQYHWOJRHLOV-MUUNZHRXSA-N 523.520 5.635 5 1 KKBF CSc1sc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182862 OMFVVPJGMSNQTP-UHFFFAOYSA-N 602.295 5.471 5 1 KKBF O=C(Nc1ccccc1)c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587243158 BZKUDHWLUVPGOP-UHFFFAOYSA-N 567.557 6.764 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Br)c3)c(C(=O)c3cccc(Br)c3)c2c1 587617210 BYZUITLZFDYPPZ-UHFFFAOYSA-N 685.350 7.309 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587754644 ZQQFVQGROCQHLS-LCMBSOANSA-N 567.411 5.572 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c1c(C)nn2C 587860230 OPILRDHJPKKNCA-UHFFFAOYSA-N 551.390 6.109 5 1 KKBF CN(CCCOc1ccc2c(c1)oc(=O)c1ccccc12)Cc1cccc(OC(=O)NCCCCCc2ccccc2)c1 653837818 FFAOXMVJVQDCQO-UHFFFAOYSA-N 578.709 7.349 5 1 KKBF COCCCN1CCc2ccc(OC)cc2[C@@]12c1ccccc1CC[C@@H]2c1ccc([N+](=O)[O-])c2ccccc12 961325027 OQDMOPIEVBNZBN-NDKRRWIDSA-N 522.645 6.625 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 962564674 APMUWZURFHHIIV-KUFVUHJUSA-N 615.617 6.681 5 1 KKBF CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@]1(c3ccccc3-2)c2ccsc2CCN1Cc1cccnc1 963000185 UNBCATZTFWDLTN-JGCGQSQUSA-N 547.684 6.865 5 1 KKBF c1cncc(CN2CCc3sccc3[C@@]2(CCC2OCCCO2)c2cc3ccccc3c3ccccc23)c1 963019935 ZHUXVXYTYITSQS-XIFFEERXSA-N 520.698 7.295 5 1 KKBF CCOC(=O)[C@]1(CC(=O)c2cc(Cl)ccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215993 OEOVDFLZJDUTGI-GOOPYHEFSA-N 764.527 6.807 5 1 KKBF Cc1cccc2c1[C@@H](c1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963855802 UGGMENJFBVSLCX-JIPXPUAJSA-N 586.563 7.440 5 1 KKBF COc1cc2ccc3c(-c4c(OC)cc(O)c5c4ccc4cc(OC)c(O)cc45)c(OC)cc(O)c3c2cc1O 1772579510 XHGHYXJLVZUZSE-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF NC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCN(C(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 1857582578 KRCLPQGELMXRSO-UHFFFAOYSA-N 617.553 5.800 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356433151 YSGAYBLYIWOPCW-HXWPJRRUSA-N 660.892 7.369 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@H](C)O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]3C 2356810561 AYSILXMTFTVUSA-GYHAWWOOSA-N 813.052 10.969 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCc2ccc(F)cc2)cc1 773933 NBHNMNMXMNCEQA-UHFFFAOYSA-N 521.501 5.054 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4081572 WBLDXZVNYNMCFQ-AZGAKELHSA-N 558.418 5.760 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4207874 LBZNWUUGDPRCBB-AHKZPQOWSA-N 552.027 5.971 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)([O-])CC3 70455472 OPXQVWKPFYXUQZ-NGYPEZQGSA-N 638.761 7.175 5 1 KKBF biogenic,in-vitro COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C(C)C)c2cc1OC 95578358 UBGSWUKLLJMRCX-UHFFFAOYSA-N 544.671 8.224 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105164997 QWDAYYQMMQEWBI-UHFFFAOYSA-N 555.944 6.309 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 105175724 LCHMNQQBUFUSRT-VBCPDFOISA-N 539.677 5.050 5 1 KKBF CC[C@@H]1C[N@@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299830490 INEXDFNNPUNNJK-FTFRZHDQSA-N 829.058 9.535 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586922949 NAGSJXTZTPTOTK-MUUNZHRXSA-N 632.541 6.524 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c(C)c1C 586950261 CLFFALINRKQPPL-UHFFFAOYSA-N 519.670 7.879 5 1 KKBF C[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129336 IFTRKEOSBUTEOJ-SNVBAGLBSA-N 600.912 7.179 5 1 KKBF COCCNc1ccc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc1[N+](=O)[O-] 587261611 FEUREEJWITUFIR-UHFFFAOYSA-N 517.439 5.607 5 1 KKBF Cc1ccc(Oc2c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3n2C)cc1 963213850 ICLIDEGKANWOPK-JUKUECOXSA-N 740.725 8.151 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1C(C)=O 963328505 GZURMBHIWIRQIK-HGSAKIFSSA-N 786.841 6.216 5 1 KKBF C/C=C1/C[N@@+](C)([O-])[C@H]2Cc3c4n(c5ccccc35)[C@@]35[C@@H]6C[C@@H]7/C(=C\C)CN6CC[C@@]3(c3ccccc3N5[C@@H]7C(=O)O)[C@H]4C[C@H]1[C@H]2C(=O)OC 1772601743 WCPGHVYZEYNHDM-STNSRZHUSA-N 660.815 5.281 5 1 KKBF COc1c(OC[C@H](O)CN(C)Cc2ccccc2)cc2oc3cc(OC[C@@H](O)CN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772635518 BPSBZTGFMLTAST-OIDHKYIRSA-N 764.960 7.421 5 1 KKBF O=C(NCc1ccccn1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857648629 WOSMCCCQCUJAAT-HHHXNRCGSA-N 524.602 5.690 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@@H]4CCC(=O)O)c(CCC(=O)O)c3C 31394541 LWZGYGCHBABDBK-JOCHJYFZSA-N 526.637 6.436 5 1 KKBF biogenic CCCCCc1nc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163536 XKWXPCIDHOKLGA-QTXCTVDDSA-N 503.647 7.231 5 1 KKBF C[N+](C)(Cc1ccc(F)cc1)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 95587634 MPSUDBYIGQETCY-UHFFFAOYSA-N 757.853 8.453 5 1 KKBF CC1=C([C@@H](C)SCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C([C@@H](C)SCC(=O)O)=C3C 95610818 MYBAHHUMANJQEZ-FGZHOGPDSA-N 746.908 7.240 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 104326005 GYBRHIRSXGYEAA-UHFFFAOYSA-N 600.027 7.096 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104960987 AUUUAJHERQBMOB-HSZRJFAPSA-N 616.643 5.965 5 1 KKBF COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150628006 KTFUVVLUGPZBSV-IMOUIAOFSA-N 702.753 5.866 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164063329 YZTGZCUUSLWYMS-UHFFFAOYSA-N 638.647 6.141 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914410 VWULDBWNDJAJLZ-HQZYKGEFSA-N 822.952 6.750 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587002004 WDHKHBUMNVLZPW-ZXJGFEMLSA-N 754.082 8.699 5 1 KKBF CCCOc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1Br 587035179 MSAJAXCRQMQFGP-UHFFFAOYSA-N 541.452 7.450 5 1 KKBF O=C(O)c1cc2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587086678 CCRSEWISBKDWSC-UHFFFAOYSA-N 521.916 6.647 5 1 KKBF Ic1ccc(I)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 587179176 REMFQSWFIDEYOG-UHFFFAOYSA-N 548.125 5.536 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c2c1 587269259 JOAOCPMNRZFQGW-UHFFFAOYSA-N 501.524 5.010 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4cc(OC)c(OC)cc4N/C3=C\Cl)c2c1 587617661 IDEXTQKXFVYRIA-ZMOGYAJESA-N 614.036 5.321 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)N(CC)CC)c(=O)c3ccccc23)c(O)c1 587664011 VITSDFQEVTZPGS-UHFFFAOYSA-N 621.760 6.104 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cccc(Cn4cc(Br)c([N+](=O)[O-])n4)c3)c(=O)c3ccccc23)cc1OCC 587668216 FLPPQFHBLAMHRP-UHFFFAOYSA-N 618.444 5.465 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744680 FDRBPDLKXSZDQD-GTJUCTONSA-N 677.483 6.600 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753626 VXZJURKHGYRBDJ-FKIZINRSSA-N 504.356 5.858 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587943311 VNEOXWQRJDFNCE-BDINULGYSA-N 918.848 6.805 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1ccc(C)c([N+](=O)[O-])c1 963001562 YZXQCPGPPKKXIX-MUUNZHRXSA-N 522.985 5.495 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 963135130 DCQPATWGUDWAFF-PZJWPPBQSA-N 595.621 6.698 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCC[C@@H](C(=O)O)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227559 QGYGOHIGFVEBSK-AHSWZQQHSA-N 631.594 5.329 5 1 KKBF CCc1oc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)OC 963242872 YOMLEMUOSFFFRB-CUBQBAPOSA-N 657.588 5.500 5 1 KKBF COc1ccc2cc(-c3nc4cc(Cl)ccc4n3Cc3ccccc3)c3cc(OC)c(OC)cc3c2c1 1857641439 UCPUNFNVEUUSDW-UHFFFAOYSA-N 509.005 7.737 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@@H](O)CCC1(C)C 2356644971 ZCFHHBNXSVSZJG-ZCYTXFRVSA-N 598.956 10.975 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@]4(C)[C@H](C[C@@H]5O)[C@H](O)C[C@@H]5[C@@H]6CC[C@@H]7[C@H](CN8C[C@H](C)CC[C@@H]8[C@]7(C)O)[C@H]6C[C@@H]54)cc3cc12 2356815766 CUYJQXXUDSNPSM-OIWOATIFSA-N 760.160 10.746 5 1 KKBF COc1ccc(CNC(=O)c2ccc(N3CCC4(CC3)CC(c3ccc(Cl)cc3)=NO4)c([N+](=O)[O-])c2)cc1 59938835 JCLSYTCBYBZPQA-UHFFFAOYSA-N 535.000 5.350 5 3 KKBF CC[C@H]1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC[C@H]4CC)cc3nc2c1 26496496 ZWPUGYBFVBXUSX-ISILISOKSA-N 543.756 6.574 5 1 KKBF in-vitro O=c1c(-c2ccc(Br)cc2)c2c3cccc4cccc(c-2c1-c1ccc(Br)cc1)c43 64624571 CEYNACNUOSVFJH-UHFFFAOYSA-N 514.216 8.193 5 1 KKBF in-vitro O=S(=O)(NCCCNc1c2c3ccccc3nc-2oc2ccc(Br)cc12)c1ccccc1 95580552 XDKBWPWUDVOZDS-UHFFFAOYSA-N 510.413 5.629 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2 96926845 DHXQQZZDCUKKTN-UHFFFAOYSA-N 629.093 5.427 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 100773830 RNQDFWZVKBSPOZ-WRFIPARCSA-N 584.885 9.518 5 1 KKBF endogenous,in-man CC(=O)c1ccccc1[C@@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 103174427 AZQUPBBSVSDFLF-PMERELPUSA-N 579.616 6.770 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105164682 OZPAYFJGALLTEC-UHFFFAOYSA-N 535.526 6.345 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(Cl)ccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165410879 BHKWLOZUFJZREO-UHFFFAOYSA-N 926.364 9.386 5 1 KKBF Cc1ccc2c3c(c4c(nc13)[C@H](C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)CC4)-c1ccccc1C2=O 586992991 JHHCWVQPUPSFHP-XMMPIXPASA-N 530.458 6.163 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586995859 KHWKBTOPQPGVOT-DEOSSOPVSA-N 654.568 8.114 5 1 KKBF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)CC3 587104604 ZFWVRKXOLGOAJU-XMMPIXPASA-N 516.431 5.855 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587171993 CYJCWWVIUWLAAG-UHFFFAOYSA-N 885.825 10.406 5 1 KKBF CCOC(=O)c1c(-c2ccc(I)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620642 FSSOHKYKGJZUBK-UHFFFAOYSA-N 621.409 5.334 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663928 SURZTRAELAXBDJ-UHFFFAOYSA-N 559.579 5.681 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)c(=O)c3ccccc23)cc1OCC 587669143 FTWAIAFGGAEKKH-UHFFFAOYSA-N 538.354 5.220 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)c(=O)c3ccccc23)c(O)c1 587670485 OMYXWQHVCVCURY-UHFFFAOYSA-N 549.008 6.080 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587736628 SRXGIPSNUMSWHG-BSEYFRJRSA-N 503.343 6.012 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587752615 SHDAWHSOQXIKDB-PZTAGONVSA-N 567.411 5.572 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 963146076 PGTZXIKXPHRNDK-KBMIEXCESA-N 529.546 5.493 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963147940 ZWYOLUZRPUNMOH-VWLOTQADSA-N 610.383 5.817 5 1 KKBF Cc1cccc(C(=O)[C@@]2(c3ccc4ncnn4c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963228914 FMXUXGXYMMBJRO-WAQHJAAWSA-N 741.673 5.342 5 1 KKBF CN1CCN(Cc2ccc([C@]3(c4cccc(Cl)c4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963234047 LVGMIZJQJTVOAH-VCRWUWJOSA-N 804.256 7.162 5 1 KKBF C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412509 DBVIJZJPYLPFGW-GZXADGOPSA-N 572.617 6.262 5 1 KKBF COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCCO)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC 1772583572 PHWGZSKRZUGSPT-UHFFFAOYSA-N 739.928 6.361 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4207299 BVFLYXKEKYYIMP-ISKFKSNPSA-N 574.815 5.436 5 1 KKBF O=C(O)c1cccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1 49783642 LICNTIFELLNVBY-PKYOQBLNSA-N 575.602 5.185 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 85591421 ANVAOWXLWRTKGA-ZGDNKBKESA-N 536.888 12.462 5 1 KKBF CC(C)c1cccc(C(C)C)c1-n1c(=O)c2ccc3c4ccc5c6ccc7c(=O)n(-c8c(C(C)C)cccc8C(C)C)c(=O)c8ccc(c9ccc(c%10ccc(c1=O)c2c3%10)c4c59)c6c78 87520175 MSVQCGXIWUTCFN-UHFFFAOYSA-N 835.016 13.332 5 1 KKBF in-vitro COc1ccccc1CNCCCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 95536891 KAWJOXWEUMTRED-UHFFFAOYSA-N 760.976 7.344 5 1 KKBF C[C@H]1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC[C@H]4C)cc3nc2c1 95606557 KKSPEFAKHLFRKN-SZPZYZBQSA-N 531.701 5.500 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104953403 BXYBFUAVUYOXDR-XMMPIXPASA-N 551.713 5.078 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccccc4OC)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105199009 QIHFHMKKBWJQLM-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165233938 PWRDPALAQKKKRD-UHFFFAOYSA-N 910.513 9.604 5 1 KKBF COCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-] 165236380 XEYAEYWFXJRGRL-UHFFFAOYSA-N 845.394 8.624 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255287885 ZVKXPPXCNUMUOR-VOVFEXJFSA-N 600.884 8.718 5 1 KKBF CCC(C)(C)c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 586881407 LJXOFNHWJLENIZ-UHFFFAOYSA-N 518.569 7.200 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587000866 MBQNDIZCJDROBZ-ZXJGFEMLSA-N 764.634 7.954 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc([N+](=O)[O-])c1 587137284 XIKDNYAIIFTBHS-UHFFFAOYSA-N 536.972 6.707 5 1 KKBF COC(=O)c1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c(F)c1Nc1ccccc1 587172647 JAUICFUOGKNHPK-UHFFFAOYSA-N 847.854 9.666 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200581 JOZYBJCVLNPWDB-IBGZPJMESA-N 563.570 6.892 5 1 KKBF O=C(O)CC[C@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352244 MFVCBNJKWJMIJP-UZNNEEJFSA-N 530.551 7.548 5 1 KKBF COc1cccc(-c2cc(-c3c(Cl)c(Cl)c([N+](=O)[O-])c4c3OCCO4)nc3c2oc2ccccc23)c1 587357302 GGORQHAGANENFD-UHFFFAOYSA-N 523.328 7.310 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccn(COc4ccccc4[N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 587663527 JNYHKLXRRNOLEW-UHFFFAOYSA-N 610.671 6.005 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](CCC(=O)OC)[C@@H]3C 587808330 YIFHCMDRSQZZLQ-NOWXHKNASA-N 762.768 9.991 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2cccc([N+](=O)[O-])c2)o1 587865883 NMHATIHTHIIKSS-UHFFFAOYSA-N 501.417 5.736 5 1 KKBF Cc1cnc([C@]2(C)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1 963083365 WEQMKZSKPGMDRU-RIEGYYRVSA-N 735.686 7.518 5 1 KKBF C[C@]1([C@@H]2CC2(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228281 RGARYRSROZXHLT-VPYPWEPUSA-N 595.511 5.339 5 1 KKBF N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1 1857537365 RLHITJOYEUBFOA-UMSFTDKQSA-N 664.784 6.260 5 1 KKBF Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C=C2c3cccnc3-c3ncccc32)cc1 1857571611 DISGTBFUHLTAJM-UHFFFAOYSA-N 502.490 6.023 5 1 KKBF COc1cccc(N=c2c([N+](=O)[O-])c[nH]c3cc(OCCCN(C)Cc4ccccc4)c(OC)cc23)c1 1857585103 NISOOKIWGVFDPP-UHFFFAOYSA-N 502.571 5.227 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(C)cc3)c2c1 1857763292 QLADKKAWQUQTLA-NDEPHWFRSA-N 506.071 6.247 5 1 KKBF CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)C(C)=C4CC)[C@@H](C)[C@@]13CC 28012349 RISACXCZQWMDFI-TXQSWDKBSA-N 576.785 8.809 5 1 KKBF CN(C[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc([N+](=O)[O-])c1 28362826 SNTXTVGHMZISFV-QHCPKHFHSA-N 556.490 6.131 5 1 KKBF COc1ccc(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82221485 UTRUAGGLNOWHPT-UHFFFAOYSA-N 507.550 6.345 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560959 GTEBLBKIXKYDBM-MQPHTZFKSA-O 859.203 13.353 5 1 KKBF endogenous,in-man COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 95548858 QFOXEXHDCCSLPE-YXVYNQJKSA-N 746.806 6.183 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)n2c(s/c(=C/c3ccc(Cl)cc3Cl)c2=O)=N1 98083352 UBOHCDGUGRKUBR-XOBACGFXSA-N 583.428 5.228 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191274 FBYKVOIWQDJDPB-UHFFFAOYSA-N 555.616 6.480 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169296072 NZCRJKRKKOLAOJ-RCOJRGJKSA-N 785.891 6.158 5 1 KKBF C[C@@H]1C=C[C@H](COC(=O)CCC(=O)O)[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@]513 169363991 GEUSMIQOELNUTK-ZQMLQCGYSA-N 920.894 16.586 5 1 KKBF CC(=O)O[C@@H]1C[C@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 169488134 GVEAYVLWDAFXET-LSCRWODOSA-N 572.875 6.111 5 1 KKBF COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccccc4[N+](=O)[O-])C[C@@H](/C=C/CC(=O)c4ccccc4)O3)c(Cl)c2c1 169721641 VQZHNCOSIIVCMD-CUPYTXCHSA-N 630.126 7.199 5 1 KKBF Cc1cc2c(Br)ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2o1 587003376 IXHNZYXDOIDCQH-UHFFFAOYSA-N 581.378 7.329 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](Oc3ccc(F)cc3Cl)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587159863 WLUINTMTMHJENG-YTTGMZPUSA-N 606.993 7.806 5 1 KKBF CCCC[C@@H](c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201106 VGKRRQZPLDISJX-DEOSSOPVSA-N 563.452 7.346 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3 587536625 YBJMPPKNNQBURT-MUUNZHRXSA-N 538.069 6.791 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](C[C@H]2CCC[C@@H](C(=O)O)C2)(c2cccc(C(F)(F)F)c2)N1 963029491 VDQQPOGIXWICFX-PQDHTDQLSA-N 653.701 7.378 5 1 KKBF CC(C)(C)OC(=O)N1CCN(Cc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963218289 RCKXKQKEBOXMTK-LRHLLKFHSA-N 779.803 6.611 5 1 KKBF CC(C)(C)N1CCC2(CC1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963227579 CRRDOGIYEONSSQ-SANMLTNESA-N 630.654 5.559 5 1 KKBF CC1(C)C[C@@]2(c3cc([N+](=O)[O-])ccc3O1)c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccccc1 963413443 IALGMPBAPSCHHE-MUAVYFROSA-N 511.534 5.033 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963776061 LZRLJFKTPORQOP-MUUNZHRXSA-N 583.519 5.523 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4n3Cc3nnc(S)n3-c3ccccc3)n(Cc3nnc(S)n3-c3ccccc3)c2c1 1857597547 ZXBAFKQTOCBFNR-UHFFFAOYSA-N 702.742 5.705 5 1 KKBF CO[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2ccc(C)c(C)c2C)C(C)(C)C1 2356629821 RHCKURBVJKJSII-LDLOPFEMSA-N 562.882 11.787 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C)[C@](C)(O)C1 2356682799 VDRHKRFIRSWEMD-NMHVITCNSA-N 644.937 9.140 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=C[C@@H](O)CC2(C)C)C(C)(C)C1 2356706405 DPRVOPNEXZNBGX-PHAUOLPESA-N 610.923 10.974 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C)C(=O)NCCCC 96023022 RKYADCQDFWAVPS-YTWZBVJHSA-N 691.870 6.953 5 3 KKBF C[C@H](OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(C(=O)O[C@H](C)c4cccc5nc6c(C(=O)O)cccc6nc45)cccc3nc12 29414461 VMSHRRXYUKAFQF-VQTJNVASSA-N 657.082 8.067 5 1 KKBF COc1ccc2c(-c3c4c5c(cc6c(c5c5cc(OC)ccc35)OCO6)CCN4)c3c4c(cc5c(c4c2c1)OCO5)CCN3 42834199 HXKKJKCNOAUCEJ-UHFFFAOYSA-N 584.628 7.377 5 1 KKBF biogenic,in-vitro COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 49605047 NKJPYEBOWUGJAS-UHFFFAOYSA-N 596.640 5.412 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 82135363 OZJQRCWXJQRXEJ-UHFFFAOYSA-N 525.565 5.363 5 1 KKBF CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1O 82170443 BAAKYBARSNVSLK-AREMUKBSSA-N 662.637 5.980 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744660 JLFOTJPFBATTLK-LPFRBSGISA-N 568.886 11.028 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)C(C)(C)O 95636035 FREWEFHGNSZGSU-GABTXSFTSA-N 600.884 8.821 5 1 KKBF in-vitro CCOc1ccc(CCNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105185650 AKXMOKHZJQXTND-UHFFFAOYSA-N 549.672 5.868 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](C(=O)O[C@@H](CN(C)C)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118921655 PEUFDGUSLWHDHU-PRWHDPELSA-N 557.928 7.824 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)c4cccc(C)c4[N+](=O)[O-])C3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164041941 RDKUNZAUKIXMCY-HHHXNRCGSA-N 646.748 6.506 5 1 KKBF CCC1=NC(CCCCOC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716136 NSXUBFCOCMDGJL-XDSPJLLDSA-N 679.862 6.304 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 255218485 HSOIPJLINDKQOV-UCRCIGOTSA-N 568.886 11.028 5 1 KKBF O=[N+]([O-])c1cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2cc1[N+](=O)[O-] 586964955 BYUNZOYDZBZJLD-UHFFFAOYSA-N 511.907 5.225 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1Sc1nc2ccccc2s1 587034541 HDMFIGYGXYIHKZ-UHFFFAOYSA-N 528.369 6.570 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1OC 587238623 DPCYORWTOJABRA-UHFFFAOYSA-N 615.440 7.279 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352553 LAWFAAIUQMECSE-CKQCAZSUSA-N 732.672 8.153 5 1 KKBF CN(C)c1ccc([C@@]2(Cc3nc4ccccc4c4ccccc34)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509454 CXDCZYFJCREZPC-PGUFJCEWSA-N 512.653 7.436 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccccc3C(F)(F)F)c2c1 587620151 QAABSWBZKDLKJJ-UHFFFAOYSA-N 548.499 5.465 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666839 UEHWQBZBDIPCTB-UHFFFAOYSA-N 671.776 6.883 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587746156 JLYQWAQYRXYOHP-DNOBIOAJSA-N 535.417 5.876 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc([N+](=O)[O-])cc1 587753936 XDSYGXNSOGAZGZ-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936306 IAKDUNAQEZSUQL-HSOCMXPFSA-N 886.831 6.143 5 1 KKBF O=c1c(-c2ccccc2C(F)(F)F)coc2c1c(O)cc1occ(-c3ccccc3C(F)(F)F)c(=O)c12 653870732 NVPCAPVRSJJTTK-UHFFFAOYSA-N 518.365 6.977 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)Nc3cc(Cl)cc(Cl)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230184 WROZOTMCWGORHN-BNHRFMORSA-N 691.436 5.972 5 1 KKBF CC[C@H](C)CCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)OC[C@@H](O)[C@@H]1O 2356521461 ZBOMTHMFCQJEHX-BTQTZHABSA-N 817.117 11.010 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356649576 QFZIMEWBQHXJSN-JCGOJSMZSA-N 621.006 13.183 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C)C(=O)NCCCC 72128023 ULLWZCPMDSOVEQ-CMVGPNDKSA-N 663.816 6.172 5 3 KKBF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4080482 UPGIUNKZWCFLRK-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273694 TVFMDURIFYJCKK-GOTSBHOMSA-N 537.491 5.552 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(CCc1ccccc1)Cc1ccccc1 26487546 NSRRLYRYZDGRGY-YTTGMZPUSA-N 598.700 6.477 5 1 KKBF COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5Cl)c4)cc3c2cc1OC 49113411 JHTBKNDSXPZVBM-SFHVURJKSA-N 516.001 5.047 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)[C@](C)(O)C1 85872780 OUSTUFWOJHCUGD-VSWVFQEASA-N 648.837 6.162 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 104374374 RZEVGLVRLUDYEA-XBQVFCSFSA-N 600.884 8.970 5 1 KKBF in-man C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@H]1C2(C)C 105190683 ZZJZBSZPMNOWPA-SNMWEKIMSA-N 580.541 8.632 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1c(Br)c2cc(Br)ccc2c2ccc(Br)cc12 105353991 JGQMOHXKQWLXDT-QFIPXVFZSA-N 586.206 8.216 5 1 KKBF CC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/CCCCC[C@H]1O[C@]2(CCCCCCCCCCCCCCOC[C@@H](N)COS(=O)(=O)O)CC[C@@H](OC(C)=O)[C@H]1O2 207160038 YUETYELPPSKMBO-MYLBAJPKSA-O 960.151 6.248 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)[C@](O)(CC)[C@@]1(C)O 253636492 IXGZSAHNDPPSBQ-IBONETAKSA-N 812.021 7.329 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183009 IGOLICYRRBXJAC-QZBYQGTQSA-O 516.702 5.287 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 586949392 VRZDQBBHPDRMSD-UHFFFAOYSA-N 544.433 6.285 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)[nH]c12 587077368 SEJXTLMALXXYGT-RVDMUPIBSA-N 531.797 7.589 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(Br)c(OC(F)(F)F)cc4[nH]3)cc2)nc1C(F)(F)F 587117328 BXVUUMXQWKCOAH-UHFFFAOYSA-N 550.213 6.063 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Cl)ncc(Br)c4[nH]3)cc2)nc1C(F)(F)F 587117424 DCMXGSOSAXWYOE-UHFFFAOYSA-N 501.650 5.213 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(OC(F)F)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587130497 LWDLFACYFYXOSE-UHFFFAOYSA-N 514.440 6.113 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)CC1 587269268 JXADWCIXXICEJB-UHFFFAOYSA-N 513.270 5.152 5 1 KKBF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)CC3)c1 587366550 STFUSRLFQSCBEY-AREMUKBSSA-N 570.579 5.450 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663411 DNXFSEFNMUKLMP-HXUWFJFHSA-N 574.682 5.874 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccccc1[N+](=O)[O-] 587748800 WMZSIAIDFSRDRG-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](Cc3ccccc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587956086 SRXQBQNYLIBBRU-AREMUKBSSA-N 552.586 7.220 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4NC(=S)Nc1cccc([N+](=O)[O-])c1 653735512 ZAHUNUONZSCPKV-SGAOCFLWSA-N 557.757 5.834 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](c1ccc(Br)cc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630738 PXQOKAHPIDVKKU-SVEHJYQDSA-N 595.446 6.098 5 1 KKBF CC(C)(C)OC(=O)Nc1ccsc1[C@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963011306 FYODRKQWPSAKQP-SVBPBHIXSA-N 566.683 6.332 5 1 KKBF COC(=O)c1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 963219206 HHNZUVFOWMDKBP-XCZPVHLTSA-N 674.018 5.998 5 1 KKBF CCC(C)(C)[C@]1(c2cccc(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226753 PZLPPOYFJXNVGG-IVUOSGLUSA-N 719.669 8.168 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227501 QCKVPLFJWHCJCT-IVUOSGLUSA-N 809.974 7.781 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@H](O)CC2(C)C)[C@](C)(O)C1 2356682802 VDRHKRFIRSWEMD-YNZUXHJHSA-N 644.937 9.140 5 1 KKBF Cc1oc2cc3sc4ccccc4c3c(-c3cc(I)c(O[C@H](C)C(=O)O)c(I)c3)c2c1C 3974960 SSRKUSZKMXQVTQ-CYBMUJFWSA-N 668.290 8.146 5 1 KKBF CCc1c(CC)c2cc3nc(cc4[nH]c(c(CC)c4CC)c4[nH]c(cc5nc(cc1[nH]2)C(CCCO)=C5C)c(CC)c4CC)C(C)=C3CCCO 3986662 NFNGZBCPFBLZOS-UHFFFAOYSA-N 687.973 10.139 5 1 KKBF in-vitro CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 4079792 ZWXQBWRNLKBJJH-BDYUSTAISA-N 553.999 5.115 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(F)cc1 4153279 CORWJDNBFUHQIH-NOZRDPDXSA-N 511.937 5.237 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@H]1O 17611620 RQWOHGAQECLWCJ-FQHJDXRUSA-N 596.852 8.905 5 1 KKBF aggregator COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 35986067 CJHZLOAXCHMJNU-UHFFFAOYSA-N 522.608 8.007 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 95578003 UXCQIXXBXFNEGM-PNFNHJRFSA-N 557.620 7.454 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1ccc(C(=O)O)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C(=O)O)c(C)c1C 95636072 BFYXFUUHZKWAJW-TUOVYMBRSA-N 588.788 10.497 5 1 KKBF in-vitro CCOCCN(CCOCC)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105163775 SPDMGLIGJHOFPQ-UHFFFAOYSA-N 561.561 5.198 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C(=O)O[C@@H](CN(C)C)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118921654 PEUFDGUSLWHDHU-FWQXGAGGSA-N 557.928 7.824 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl 165248010 JHYAFUUOUQVMFQ-UHFFFAOYSA-N 859.833 7.936 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CO)C5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165289236 VDNWSPDNQLUSPN-HUESYALOSA-N 915.485 8.765 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1 169636641 WWXDXMCAUBHMOT-YLOYNJNDSA-N 717.044 9.791 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238777390 WSSDCOMNIRJABY-BZUMWRRGSA-N 843.166 13.416 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255278248 WWUKNXCHIOGECP-WUGUVYSPSA-N 618.899 7.924 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C=C(/C)C(=O)N2)O4 299818581 WXYXOLOYHINIBZ-AFGSCKPSSA-O 797.963 6.121 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c3cc(Br)ccc3n2)cc1 587004301 VSKALIMFYRZAMW-XVNBXDOJSA-N 516.355 6.413 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(OCc5ccccc5)c4[nH]3)c-2cc1F 587171844 BQOGKMPNVSKMQP-UHFFFAOYSA-N 786.839 9.575 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587219108 LVOHCTDMLBIAJP-PSXMRANNSA-N 735.591 8.458 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1 587575903 LGURCZZDYNDVDB-SHQCIBLASA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)C(C)(C)C)c2c1 587620023 OOKMUHBAVWWECB-UHFFFAOYSA-N 549.474 5.768 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC)[C@@H]3C 962641852 YTOJXMVARIHPEQ-USPMOLJVSA-N 838.018 10.005 5 1 KKBF CCOC(=O)c1c(NCc2ccccc2)sc([C@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1N 963217341 PPXUNTMQMAKGJI-LEEIDUJMSA-N 934.778 8.956 5 1 KKBF CC(C)(C)c1ccc([C@]2(CCCN3CCC(O)CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219295 HKCTZYQDWLCAQJ-VVXVWDIVSA-N 778.859 7.247 5 1 KKBF Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCC[N+]1([O-])CCCCC1 1857610580 HTCYLIQFAHHQHE-ZHACJKMWSA-N 645.764 5.815 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@@]46CCC[C@@]7(C[C@H](O)[C@@H]4C[C@@H]5O)[C@@H]4CC[C@@H]5[C@H](CN8C[C@H](C)CC[C@@H]8[C@]5(C)O)[C@@H]4C[C@@H]67)cc3cc12 2356822110 FSKYKEMVVTVNDS-PFSGGBFVSA-N 786.198 11.281 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 27208285 WMFWHCRTHYQHGI-HHHXNRCGSA-O 553.686 7.324 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)C1 82135298 GUNMOYQCSQJLKN-QZTJIDSGSA-N 503.559 5.043 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2-c2nc3ccccc3s2)c1 82163402 TXHGEGLZQIGIGO-UHFFFAOYSA-N 507.497 6.959 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 85772793 XOKSQIGOCSEXEF-HMRFYLJESA-N 638.761 7.175 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85999953 YNNRPBRNWWIQPQ-QLVMPDDJSA-N 600.884 8.970 5 1 KKBF in-vitro Cn1c2nc3ccc(Br)cc3c-2c(NCCCNC(=O)Nc2ccccc2)c2cc(Cl)ccc21 103146974 BCYFXSSNTWFDKT-UHFFFAOYSA-N 536.861 6.871 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC 104321616 KZIVJGUKJZFDIK-UHFFFAOYSA-N 627.625 6.633 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc([N+](=O)[O-])cc1 105177154 LBJLCWKRMWYYKV-UHFFFAOYSA-N 555.635 5.410 5 1 KKBF C[C@@]12C[N+](C)(C)C[C@@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@H]5[C@@]35C=%23C[C@@]%215[C@]%1914)[C@@H](C%17=C8[C@@]1(C[N+](C)(C)C[C@@]%16%131)[C@H]96)[C@@H]72 169306081 ZFZBKFKWFKDQHN-JKEVVKHJSA-N 865.007 11.558 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(S)nc(S)nc4[nH]3)c-2cc1F 587172638 IYLXZUNUPOJNPS-UHFFFAOYSA-N 746.825 7.364 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2)c(OC)c1 587218612 KBTOHHKRFYLSMA-DIPNUNPCSA-N 701.692 7.604 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587613358 ZDWAHOKKSJSMMC-WYSKCGSCSA-N 700.702 9.844 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3O)c2c1 587618440 PUTJDORRVYFJET-UHFFFAOYSA-N 578.002 6.143 5 1 KKBF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(C)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)n1 587621699 ZSCVFTODWCLMGR-UHFFFAOYSA-N 647.666 5.400 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587750610 JCWNYFMEBLWUFW-CANCMXDXSA-N 511.347 5.803 5 1 KKBF O=C(O)c1cc2[nH]c(COC/C=C/c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587780632 FCLKTAYNLFLFQA-QPJJXVBHSA-N 518.525 6.075 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 587869610 NMVISEMSKNESRX-UHFFFAOYSA-N 632.576 6.500 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587961108 RLPBDQKCUDJLLO-RCHUDCCISA-N 526.519 9.088 5 1 KKBF CC(C)C1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 653764428 DWRWDNAZARCARH-MHZLTWQESA-N 626.475 5.413 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccc(Cl)cc3)CCCC2)c2cc(Cl)ccc21 653816967 HVTTYAQNBGUASI-URLMMPGGSA-N 534.507 6.600 5 1 KKBF O=C(C[C@@]1(c2ccc3c(ccc4ccccc43)c2)c2ccsc2CCN1Cc1ccco1)C(F)(F)F 962715941 SZGNQFZRMFACGZ-MUUNZHRXSA-N 505.561 7.471 5 1 KKBF CCOC(=O)COc1c(Cl)cc([C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1OC 963013437 IRVGANYUUCOCGW-QCENPCRXSA-N 612.082 5.528 5 1 KKBF COc1cccc([C@@H]2C3=C(COC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)c1 1772582504 QMMJQSPZSUAYPL-SANMLTNESA-N 513.546 5.404 5 1 KKBF CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)CNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1 1772610604 ZNRJVBGOICLUDW-ITYLOYPMSA-N 657.709 5.190 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC=C(C)C)C1(C)C 2356428944 DFDWGGSDLBSJMW-GWRSVMHXSA-N 605.007 14.210 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CO 2356484746 GNAIEVPRRMNTBX-LHEWISCISA-N 570.902 10.939 5 1 KKBF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148325 VVCSUPMVIXQOSV-OPAMFIHVSA-N 513.520 5.991 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC4CCCC4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163441 RQKSJLMIJCMQMF-UHFFFAOYSA-N 503.584 6.214 5 1 KKBF CC(C)Oc1ccc2c(C(=O)NCc3ccc(F)c(F)c3)c(C[N+]3(C)CCCC3)n(Cc3ccccn3)c2c1 96172173 WAWQUQULXCGFME-UHFFFAOYSA-O 533.643 5.820 5 1 KKBF COc1ccccc1CNc1nc(NCCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 105118959 PKYMWTFVHAOHSD-UHFFFAOYSA-N 602.692 5.507 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105133553 FGZWQGHCSQRXKH-JOCHJYFZSA-N 619.122 5.847 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 163995744 ZXRCCJUMCPOUGM-UHFFFAOYSA-N 652.674 6.248 5 1 KKBF C1=C2C[N@+]3(CC4CC4)CC[C@]45c6ccccc6N6[C@H]4[C@H]([C@H]2C[C@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(CC5CC5)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@H]24)[C@@H]13 254058120 ZVZHUNXKUZKLQG-PQEKKUFESA-N 694.964 6.116 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)C(C)(C)O 255209796 FREWEFHGNSZGSU-RPIPPENJSA-N 600.884 8.821 5 1 KKBF CC[C@@H]1C[N@@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(C)C[C@H]7CC)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299831077 XVLDELMYWDBFCC-AUUCUIAMSA-N 586.868 6.578 5 1 KKBF CC[N+]([O-])(CC)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3 299864585 MNYFXZQKYBLCSA-WVTHHNSMSA-N 515.823 8.438 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(C)C 586920276 MCECJOUOSAWRNK-PSAHUXIUSA-N 694.810 8.502 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)cccc1[N+](=O)[O-] 587329940 AYIWWKCFORPABI-BHBYDHKZSA-N 526.520 6.275 5 1 KKBF CNc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749474 YMFIUOYJJPMHOG-RKNYENMMSA-N 514.351 5.062 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587752012 PNZVJMHHZFQDGI-RKOGDMNLSA-N 576.463 5.826 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)(c1oc3ccc([N+](=O)[O-])cc3c1C)N(C(=O)c1ccccc1N)CC2 963157312 KRMUNRPXGHFQRN-XIFFEERXSA-N 581.600 6.378 5 1 KKBF CC(=O)[C@H](CS(=O)(=O)c1ccccc1)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230165 WNVVASVGQDYHFO-VKVOJFMMSA-N 729.720 5.363 5 1 KKBF CC(C)(C)OC(=O)n1ccc2c([C@@]3(c4ccccc4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cccc21 963234002 LBMZSFCXDMRBKL-XGRMFJBFSA-N 796.789 8.499 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 2356704945 NTGKQTNJZISUML-UYVQAEDUSA-N 673.126 15.482 5 1 KKBF O=C(NCc1ccccc1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82135613 DHAUQAYOBGLQRI-UHFFFAOYSA-N 507.472 5.613 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc([N+](=O)[O-])cc1 82150197 IPRUEPQUWYGCQB-UHFFFAOYSA-N 505.575 5.147 5 1 KKBF Cc1oc(-c2cnc(NCc3ccc(C(C)(C)C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 82174376 BRKWWNWBCRVHCY-UHFFFAOYSA-N 519.605 7.592 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC[C@H]4CCCO4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 82174477 RTOOHDXHCYICRI-LJQANCHMSA-N 519.583 5.450 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100781316 JRHJXXLCNATYLS-FDNJNSHJSA-N 584.885 9.615 5 1 KKBF endogenous,in-man CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O 145059425 PLJYVKKYUDKQLT-XFKJYHEFSA-N 558.935 12.581 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 145868509 RSHHQJWJRSGCDO-GPPPXPDPSA-N 570.946 13.011 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(Cc4ccc(CC(N)=O)cc4)[C@H]3c3c4ccccc4c(C)c4ccccc34)C2=O)cc1 169290802 HCYWFEUHLIXYRJ-DHWXLLNHSA-N 585.660 5.385 5 1 KKBF CN1C[C@]23C4=C5Cc6c7c5c5c8c9c%10c%11c%12c(c2c2c%13c%14c%15c%16c%17c%18c%19c%20c(c6c6c%20c%20c%18c%18c%21c%17c%14c%14c(c%12%13)c%11c%11c9c9c%12c8c7c6c%12c%20c%18c9c%11c%14%21)=C6C[C@@]3(C1)[C@H]([C@H]2%15)[C@@]61CN(C)C[C@]%16%191)[C@H]4[C@@H]5%10 169364158 VYNJRQTWQIYHDN-MOXDLCPZSA-N 842.916 12.967 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587171547 RNNVKWMSWVZYDI-UHFFFAOYSA-N 525.743 5.494 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)ncc4[nH]3)c-2cc1F 587171906 CBYKEHWPDBUNBX-UHFFFAOYSA-N 716.148 8.045 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)C)c(C(=O)Nc3ccccc3)c2c1 587621554 VRXKUKIHCGWEPK-UHFFFAOYSA-N 508.556 5.261 5 1 KKBF CCOC(=O)c1c(C[C@H](O)/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)[nH]c2cccc([N+](=O)[O-])c12 587645457 BJSHKESHUKBVLP-NBRGKURFSA-N 565.601 7.101 5 1 KKBF COc1ccc(-c2cc(O)n(-c3c([N+](=O)[O-])cc(Br)c(F)c3C)c2O)cc1Br 587943245 RUNIUJFGGLEXLI-UHFFFAOYSA-N 516.117 5.445 5 1 KKBF CC(C)C1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N2NC=NC2=N1 653764427 DWRWDNAZARCARH-HHHXNRCGSA-N 626.475 5.413 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cccc3ccccc13)(c1cn(CCCCCF)c3cc([N+](=O)[O-])ccc13)N(C)[C@H](C)C2 962623843 JBEOPOUCLPGNBG-GPJMPKJXSA-N 595.715 8.028 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)Cc1ccccc1[N+](=O)[O-] 962994536 MRKKKFGIKOHZCG-MUUNZHRXSA-N 522.985 5.381 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)N1 963186921 LOJZFTYNYIQACW-IERDGZPVSA-N 560.834 6.766 5 1 KKBF Nc1ccc(Cl)cc1[C@]1(c2ccccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226700 PKTYVTVMGQECGS-DWEWYUIOSA-N 725.085 7.136 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c[nH]c3ccc(F)cc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242336 YEZWQRXLOWCZBV-LMSSTIIKSA-N 638.564 6.179 5 1 KKBF O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(F)cc2)cc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c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158662294 LSGFMRYMOXYROI-PVXQIPPMSA-N 788.987 6.265 5 3 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc([N+](=O)[O-])c5[nH]c34)cc2)cc1OC 26491997 HHGULXZKSLUHLS-UHFFFAOYSA-N 566.614 5.534 5 1 KKBF C[C@H](C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)N(C)C 27639272 OAASKINNJUWLMI-UQVNNWKDSA-N 516.476 7.032 5 1 KKBF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O 44307570 JEGHIODKJOMECZ-HKBQPEDESA-N 613.045 6.301 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 73219840 OKHRNAOCKKMZOM-CRKZPIATSA-N 578.046 5.011 5 1 KKBF CC[C@H](COC)Nc1nc(N2CCC(CCCC3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)CC2)nc2cc(OC)c(OC)cc12 163924715 QKRWAAQLSZNQON-SSEXGKCCSA-N 690.886 7.040 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCC[C@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627591 JMNFRLGGMQMERG-KWUVOQLGSA-O 817.166 10.853 5 1 KKBF COC(=O)[C@H](CC[S@@](C)=O)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 253995164 GZYSZSFUFXKXLZ-WCUJRUPDSA-N 910.065 10.389 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037191 FSCUGHYBZSYHPW-UHFFFAOYSA-N 551.369 7.680 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Cl)c1O 587045864 HMZRTDHVXVIHGF-UHFFFAOYSA-N 528.904 5.880 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587264774 SQTRISWCZKWCKH-VIFPVBQESA-N 518.242 5.483 5 1 KKBF O=C1c2c([N+](=O)[O-])cccc2C2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc([N+](=O)[O-])c21 587338238 BXMURBYGJXNSBJ-RUZDIDTESA-N 526.432 5.195 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587752344 RHXPHUAMKWTVTD-XUSGNXJCSA-N 505.344 5.045 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccc(Cl)cc3)CCCC2)c2cc(Cl)ccc21 653816969 HVTTYAQNBGUASI-WDYNHAJCSA-N 534.507 6.600 5 1 KKBF Cc1ccc(-c2n[nH]cc2[C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963013359 INMWZLAINKXGCA-IGYGKHONSA-N 525.612 5.622 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cccc(O)c2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212371 DJYNWBUMIMSDCY-HOFKKMOUSA-N 676.432 6.027 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(F)cc2)(C2CCN(C(=O)C(F)(F)F)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217177 OWFBFOGBJBKYGB-SDZGCHGRSA-N 778.668 6.653 5 1 KKBF C[C@@]1(c2ccc(Br)cc2[N+](=O)[O-])c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227616 QKPWSGSVSRCSDS-XYFQYJLHSA-N 719.457 6.403 5 1 KKBF C[C@@H]1C[C@@H]([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OC(C)(C)C 963230817 IOESFHJUQQATEW-JMEMJJJVSA-N 702.717 6.546 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC(C)=C(C)CO)C1(C)C 2356706977 XTGXOIOSCAYUME-KBJLOBQLSA-N 881.292 11.642 5 1 KKBF O=[N+]([O-])c1ccc(Cn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1 29552806 UNOJOLJKLHRHKV-OUDZLNJNSA-N 549.627 5.003 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](O)[C@@](C)(O)CCC=C(C)C 40164416 SAQBOLDBFLXXPW-HECFJYOWSA-N 572.918 11.328 5 1 KKBF endogenous,in-man CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O 72110442 OYKRHXHJPJWNMX-UUOWRZLLSA-N 548.640 5.379 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)CCC1 85882726 RSCRFTMXJDBKHT-RTSSTFQJSA-N 568.886 10.547 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCC1CCCCC1)OCc1ccccc1 104963553 YMYFYAFRSUFGMZ-SANMLTNESA-N 607.733 5.610 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@@H]3[C@@H]3[C@@H]5O[C@@H](c6c5c5ccccc5c(=O)c5ccccc65)[C@H]34)C[C@]21C 169347953 RWHDALCENIBPKK-YSVXLSFPSA-N 704.772 5.467 5 1 KKBF CCC1=NC(CCCCOC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716134 NSXUBFCOCMDGJL-LQFQNGICSA-N 679.862 6.304 5 1 KKBF CC(C)=CCC[C@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586905071 XYDDFRMZKFOXRO-UDMCQNAUSA-N 630.921 10.600 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nc(-c4cccnc4)no3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586967199 QIJWNOPLWZBMML-UHFFFAOYSA-N 563.551 5.582 5 1 KKBF O=C(O)c1cc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)ccc1F 587553494 BPKBNAOZPHUANZ-OZXSUGGESA-N 501.422 5.508 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccn(Cn4nc(C)c([N+](=O)[O-])c4C)n3)c(=O)c3ccccc23)c(O)c1 587663362 BHFJEETYOXXXCK-UHFFFAOYSA-N 612.691 5.288 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069856 JEEGARLDXJKPPW-DJEKVJQHSA-N 911.362 14.119 5 1 KKBF in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CCC2=C(C)CCCC2(C)C)C(C)(C)CCC1 936069890 ZWHNFQQCBBBUHX-WRBHXISBSA-N 538.904 12.830 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2ccc(-c3ccccc3)cc2)(c2ccc([N+](=O)[O-])cc2)N1 962627725 HPOBKWHLZRBJPV-UFHPHHKVSA-N 534.490 6.051 5 1 KKBF CN(C)C(=O)c1ccc2c(c1)[C@@]1(NCC2)c2ccccc2-c2ccc3c4ccc5c(=O)c6ccccc6c6ccc(c7ccc1c2c37)c4c56 962925811 QZYNCGOMYZHHMI-WBVITSLISA-N 630.747 8.961 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963009954 FKTCDUQLHXTAAI-WHOFMZINSA-N 578.452 7.088 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2ccccc21 963026107 WKZYIPILBKYJNT-NPJTYWQOSA-N 828.107 8.217 5 1 KKBF CCOc1ccc(NCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3c(ccc(F)c3F)C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963039463 OISWJGYUDBHRGH-PDGFCRNHSA-N 719.741 8.278 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(c1ccc([N+](=O)[O-])cc1)=COc1cc(O)ccc12 963174005 FSTZEUUBHYZJJM-QPPBQGQZSA-N 532.858 5.249 5 1 KKBF COc1ccc2cc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(I)nc2c1 963240874 SQWMAPRPCHNECR-JDXGNMNLSA-N 788.507 6.720 5 1 KKBF CCOc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242188 XKHGYUDDBYSMSZ-LMSSTIIKSA-N 625.590 5.957 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc([N+](=O)[O-])cc1)c1oc2ccc([N+](=O)[O-])cc2c1C 963610417 PLZDWTCZAHNKPI-KUNJGFBQSA-N 503.511 5.401 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc(F)c([N+](=O)[O-])cc1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772829 ANMMUGDDZJOVKG-MUUNZHRXSA-N 596.409 5.526 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc3cc([N+](=O)[O-])ccc3o1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816574 DZJZKCUQRPQRFZ-SSEXGKCCSA-N 539.544 5.371 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3cccc([N+](=O)[O-])c3)c(OC)cc3c1[C@H](C2)N(C)CC3 1772598717 YAXHNBNPQOWVEU-PXLJZGITSA-N 757.840 8.281 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356706313 BOVRCQYBOHNUIF-NVLDWDGTSA-N 600.884 8.655 5 1 KKBF COc1cccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4080385 AWZVTZFAULCBKH-RCZVLFRGSA-N 544.391 5.370 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4209542 QRUAPUJVGBNOSX-ILBGXUMGSA-N 528.392 5.751 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C 28539034 HJGJNBYHCNWHIU-UHFFFAOYSA-N 566.702 7.647 5 1 KKBF O=C(CCCN1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CCCN4CCCCC4)c3nc12 45301127 GQRJHPWTSHKLBR-UHFFFAOYSA-N 543.756 5.153 5 1 KKBF CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(O)c(OC)c1 71296435 FYLVEYLWWHOZMZ-GOSISDBHSA-N 536.259 5.290 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3nc(C)c(C)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82174646 FLZBMEMGZFWMHA-UHFFFAOYSA-N 505.600 5.488 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2 96926850 AOHMZPSNDMVWLV-UHFFFAOYSA-N 629.093 5.427 5 1 KKBF COc1ccc(CCNc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1 105119409 VIDNRUKAHUCGHJ-UHFFFAOYSA-N 616.719 5.550 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3cccnc3c3ncccc3c2[nH]1)C(C)C 586919601 GSXKIGRUHDINGO-QGMPTWJQSA-N 737.882 9.382 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587011406 RQQCUVBIZATGNQ-ULKLNXKPSA-N 715.156 7.475 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587035903 WNPWXLYDAIHPBO-UHFFFAOYSA-N 562.268 7.424 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587109484 LNDKVJPJHKCBQG-UHFFFAOYSA-N 575.455 6.363 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(I)ccc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587182560 KUGFONUCSVMKEB-UHFFFAOYSA-N 592.320 6.256 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(Nc3ccc(Br)cc3)c2c1 587619037 YSRPBDGMVNPQJD-UHFFFAOYSA-N 593.459 7.059 5 1 KKBF CCOC(=O)c1c(-c2cc(F)cc(Br)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619543 KDBSKSXQWWWTDO-UHFFFAOYSA-N 592.399 5.631 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1 587751446 MKNYTJVYVXCNFV-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587845129 MZJKFGRPLPAKCY-YEBMWUKDSA-N 531.403 5.743 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1 587866158 WEVOGYJZRSBJFB-UHFFFAOYSA-N 511.456 6.143 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587962500 YEBSHZAGGWGJAY-RCHUDCCISA-N 656.823 10.699 5 1 KKBF O=C1c2ccccc2[C@@]2(c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2c([N+](=O)[O-])ccc(O)c21 963014228 RTWDCMDSOOZQKC-BNHRFMORSA-N 593.979 5.423 5 1 KKBF CCC(=O)C[C@]1(C2CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237299 OCMUIYICMHANGH-IEWVHIKDSA-N 615.595 5.444 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)c2ccccc2C[C@@H](C)N1CCC)[C@@H](CCC(=O)O)[C@@H]3C 963238264 ZXHSIWUFSWTHMF-HNBHNNRCSA-N 693.936 9.816 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)c2ccccc2C[C@H](C)N1CCC)[C@@H](CCC(=O)O)[C@@H]3C 963238272 ZXHSIWUFSWTHMF-VEJKHJPVSA-N 693.936 9.816 5 1 KKBF COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccccc3OC)[C@@]21[N+](=O)[O-] 1772648800 SAURDKWIRPAGJL-XWZOWRKHSA-N 636.657 5.341 5 1 KKBF O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(Br)cc2)cc1 1857629451 PYGHUQICKJSOQB-UHFFFAOYSA-N 891.664 8.305 5 1 KKBF COc1cc2c(c(O)c1OC)CC[N@@+](C)([O-])[C@H]2Cc1ccc(Oc2c3c(cc(OC)c2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)N(C)CC4)cc1 1857748908 HFQOJUUHEQMBOG-BBEMAYROSA-N 728.839 6.781 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C 2356410245 FJOCMTHZSURUFA-UHFFFAOYSA-N 568.930 12.787 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2ccccc2)c2c3c(C[C@H](C)OC(=O)c4ccc(O)cc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 2356581745 JOOZUXNDUSFGAL-SFTDATJTSA-N 774.775 6.623 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C(=O)[C@H]2C 2356680558 LXOSCHGJFLZVOK-MEJCWMTASA-N 582.869 9.679 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 774760 QBWVSKGJLNUWEJ-UHFFFAOYSA-N 551.939 5.289 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4050690 DSZPESPBDUNYEW-RSXGOPAZSA-N 501.539 5.029 5 1 KKBF CNC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 72175724 MHSSNLFVZXULNC-UHFFFAOYSA-N 600.600 7.800 5 1 KKBF COc1cc(Oc2c3c(O)cc(OC)cc3c(OC)c3cc(C)oc(=O)c23)c2c(O)c3c(cc2c1)C[C@@H](C)OC3=O 85775986 AFCSPOKMAFUNHQ-CYBMUJFWSA-N 558.539 5.739 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1ccc(C)c(C)c1C 95636108 UKQDELXQDGFRFW-RIRRTMASSA-N 528.824 11.718 5 1 KKBF in-vitro CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(CNC(=O)c4ccc([N+](=O)[O-])cc4)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2 169291478 JALREYCDXKPPBD-IHUBGTCHSA-N 899.058 5.919 5 1 KKBF Oc1cccc(C2=Cc3nc2ccc2[nH]c(cc2-c2cccc(O)c2)c2nc(ccc4[nH]c3cc4-c3cccc(O)c3)C(c3cccc(O)c3)=C2)c1 169328550 KKZYRXNIPPDKIG-UHFFFAOYSA-N 678.748 9.649 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(Cc%10ccccc%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@H]8C[C@H]%119 253632896 IXWVDIIFVCHSRO-QSTBVSPASA-N 767.030 7.697 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCOC(=O)CCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253639238 UYVYEEQYDIESJM-YNYHNGMGSA-N 823.037 6.663 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc([N+](=O)[O-])cnc2[nH]1)OCC1c2ccccc2-c2ccccc21 587106382 ATLGPZWGSKADBS-VWLOTQADSA-N 573.531 6.707 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 587538411 DSXAHYYLJOPTSX-ZJSXRUAMSA-N 508.280 6.026 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 587573011 ARGOIZOPHANRQD-IRPSRAIASA-N 505.486 5.856 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587606340 HCTWKKNLGWZGBD-LEAFIULHSA-N 563.540 5.088 5 1 KKBF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587692299 KDVKZQSWMWUJBZ-RZFZLAGVSA-N 556.819 6.566 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587692652 BKHWSFKTAABHJW-MCFWBGNESA-N 550.812 5.357 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587754608 ZHCXTIIVYTZWAB-JWIGPWBQSA-N 576.463 5.826 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(CN3CCOCC3)cc2)(c2ccc(Cl)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222601 LFXJPQSNIRBPCW-JYBRNLSSSA-N 809.203 7.386 5 1 KKBF Cc1cc(C)cc([C@]2([C@H]3CC[C@H](C(=O)O)CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239228 OMWDWVIASKOUFP-NVDMIWFNSA-N 735.746 7.220 5 1 KKBF CCCCNC[C@@H](O)COc1cc(OCCc2cccc(Cl)c2)c2c(=O)c3cccc(OC)c3oc2c1 1772613645 CSBXYXIRHDBQBW-OAQYLSRUSA-N 526.029 5.359 5 1 KKBF C=Cc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)C(=O)[C@](O)(C(=O)OC)c4c3nc(c2Cl)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(CC)=C1C 2356312944 NOJKTIALMGBASA-BRABCBSISA-N 921.664 13.722 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C 2356606844 GVOORTVDJMSUHI-DRESGTFISA-N 584.885 9.518 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274650 BRPZXLXUDBNSKM-DQEYMECFSA-N 518.010 5.638 5 1 KKBF CCCCCC[C@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 15261741 JMNXFZCXVGEDAC-KKUQBAQOSA-O 536.711 5.848 5 1 KKBF CC(C)S[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1SC(C)C 26252522 RHOPQBSQHLIFIT-MAZIBIHTSA-N 669.058 8.072 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28639242 MNOJZZYREYUSNS-FMQUCBEESA-N 627.778 7.705 5 1 KKBF CCCc1cc(=O)c2c(OC)c3c(OC)cc(O)c(Oc4c(O)cc(OC)c5c(OC)c6c(=O)cc(CCC)oc6cc45)c3cc2o1 28974893 JBNOXTFOMBSBBS-UHFFFAOYSA-N 642.657 7.349 5 1 KKBF biogenic CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NCc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)o2)cc1 49723151 NGTXTUIQIJXFAB-UHFFFAOYSA-N 630.702 6.406 5 1 KKBF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135807 ZJUOABCKIXQDGY-CALCHBBNSA-N 513.520 5.801 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C 95550287 FSLFVJFRZSXPFN-KFJCQRTISA-N 810.905 5.635 5 1 KKBF O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1ccc([N+](=O)[O-])o1 102365959 RZOLBFBPRVITPM-CHAGWJKLSA-N 519.485 5.742 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@H](c1ccccc1[N+](=O)[O-])c1c-3[nH]c(=S)[nH]c1=O 150540321 CLJJIBOHMJACHN-SZPZYZBQSA-N 626.636 5.359 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc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c3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299812785 VWMQAEAFYYKUER-OFJOSKKESA-O 822.932 6.422 5 1 KKBF O=C(Nc1sc2c(c1-c1nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]1)CCC2)c1ccccc1Cl 587032003 XOMCCFJRUSTJAD-UHFFFAOYSA-N 648.096 7.968 5 1 KKBF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)n1 587080532 QCCAEMIFCYBBLW-ZDUSSCGKSA-N 528.952 6.333 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c([C@H](C(=O)O)c3ccc(Cl)cc3)c2c1 587618022 MCFKSTCQMQDQOV-RUZDIDTESA-N 592.029 6.422 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 587618318 NRUAAYNRYZJSMV-JYFHCDHNSA-N 573.564 6.672 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4c(c3)CCC4)c(-n3c(=O)c(=O)n(C)c4ccccc43)c2c1 587621558 XNBPTZBRDWPFQK-UHFFFAOYSA-N 637.674 5.044 5 1 KKBF O=C(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587782445 UOCTYJJJNXDHBP-UHFFFAOYSA-N 520.497 5.131 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccc3ncccc3c2[N+](=O)[O-])N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962720872 VONFKRONQYGYJJ-UZNNEEJFSA-N 663.681 6.349 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](c2cccc(F)c2)(c2ccccc2CN2CCSCC2)N1 963034020 YDLDDKMJDAHERK-DFUITMLUSA-N 654.811 6.814 5 1 KKBF CC1=C[C@@]2(C(C(=O)O)=CN1Nc1cccc([N+](=O)[O-])c1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240843 SIYHQMJFUCXDSE-SDZGCHGRSA-N 764.660 5.788 5 1 KKBF CNC[C@@H]1C[C@H]2[C@H](O[C@H]3[C@@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@@]4(O)[C@@H](O)C=C[C@@H]2[C@@]34O)[C@]2(CC[C@@H]3CC4(CCCC4)[C@@H]4C=Cc5cc(O)ccc5[C@@]432)[C@H]1O 2356779181 NQAAOZWMZAOHHU-IKYOMHRWSA-N 881.035 5.868 5 1 KKBF O=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1[C@@H]1Nc2cc3c(cc2S1)N[C@H](N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)S3 95549379 BTKSFMWAXFHVPU-OOURYIPFSA-N 778.832 7.766 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 586995270 DQKICDHJVMIGSY-CQSZACIVSA-N 509.788 5.566 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587053515 GGLIPNANCIWTEG-OAHLLOKOSA-N 519.705 6.033 5 1 KKBF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587233571 SNIZBRURBVCZPO-JTSKRJEESA-N 555.587 6.006 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1cc(OCCCN)ccc1-4 587337506 PPODOQDUVHLLAZ-RISBXJSMSA-N 756.830 8.787 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc4ccccc4c3)c2c1 587619540 JXXAVIFGZQHYLP-UHFFFAOYSA-N 569.517 6.289 5 1 KKBF C[C@@]1(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962407531 UDHAXAPQMMRCMS-NSJVFKKDSA-N 563.566 5.348 5 1 KKBF C[C@@]1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963042041 QCEKMPOQTIACGD-AEGYFVCZSA-N 759.183 8.024 5 1 KKBF COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)cc1C=O 963214922 AHXBCEWTVUVQPB-YZNIXAGQSA-N 669.599 5.388 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2nc3c(s2)C[C@H](c2ccccc2)CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215018 APICEBKJIMFLDX-QGLSMTTFSA-N 718.744 7.287 5 1 KKBF CC(CCc1ccccn1)(CCc1ccccn1)[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233500 JXTVEACUHDOXEV-RDXBGATESA-N 819.871 8.775 5 1 KKBF CC[C@@H](C)[C@H](NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857540276 MEMCQBDMWSSWFT-JWRCQZCYSA-N 689.574 5.440 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@]12O)c1cc(O)ccc1[C@@]675)[C@@]34O 2356365370 LAZCWJWKRGKOSW-MJPWVSNDSA-N 854.997 5.323 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 4075518 UNMFOORHSOJRTB-ISKFKSNPSA-N 562.932 5.621 5 1 KKBF CNC(=O)Oc1cccc(CN(C)CCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 13864707 SUHPILVZBHLWBS-UHFFFAOYSA-N 516.638 6.516 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135045 RDHLVBZFCPEADU-ROUUACIJSA-N 527.547 6.333 5 1 KKBF O=c1c2c(Nc3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c2nc(Nc2ccccc2)n1-c1ccccc1 95576782 BJMNNQJNZSPYSQ-UHFFFAOYSA-N 515.533 5.967 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 238733165 NSFSLUUZQIAOOX-BQRYGKNWSA-N 592.696 7.120 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@@+]8(Cc9ccc([N+](=O)[O-])cc9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1 253635629 YLVXKWTUSBUFLM-UCYMIOMMSA-N 859.040 7.782 5 1 KKBF COC(=O)[C@@H](CC[S@](C)=O)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 253995153 GZYSZSFUFXKXLZ-QUMZTPEISA-N 910.065 10.389 5 1 KKBF CC1(C)C[C@@H](c2ccc(Cl)cc2)[C@@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)CO1 261079616 BNANQJKSRMTGIB-NWWLCHBLSA-N 908.421 8.398 5 1 KKBF Cc1cc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1[N+](=O)[O-] 587009707 BSLZGPKYCIAASY-YMLDPWDYSA-N 519.983 5.409 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cncc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587138340 IDEONXHOLFWHNG-QHCPKHFHSA-N 559.504 6.106 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587200193 DSVWKLLXLXEDNO-KDXMTYKHSA-N 728.809 8.287 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237697 MALOYFJRIFKQDA-UHFFFAOYSA-N 502.502 5.155 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587329493 XZAMAIWLTWMOMN-IXCJQBJRSA-N 503.913 6.704 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587331497 HMGXCSZTHYRPKD-AHKZPQOWSA-N 507.876 6.535 5 1 KKBF COc1cccc(-c2cc(-c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3O)nc3c2oc2ccccc23)c1 587363101 OZROZSGGGDYTFE-UHFFFAOYSA-N 518.525 7.516 5 1 KKBF Cc1c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587508822 UAKBCUTWNZTDMB-VWLOTQADSA-N 514.965 6.626 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Br)c(C(=O)c3ccccc3)c2c1 587618469 REGNFHFMRYRUSC-UHFFFAOYSA-N 580.363 5.561 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](CC)n3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663444 FOFVNMWVIGPQHL-VWLOTQADSA-N 560.655 5.880 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4ccccc4[N+](=O)[O-])o3)c(=O)c3ccccc23)cc1OCC 587669787 PFKXJFFJKMIZSO-UHFFFAOYSA-N 555.543 5.630 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587695248 QONKYYYGPDAYBF-RXBISOJRSA-N 556.819 6.350 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587842312 UFOYWOLYVSVNMJ-HPGBDJQBSA-N 634.524 6.096 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943272 SVKHPDVFTBTYIH-UHDYMFCXSA-N 934.847 5.776 5 1 KKBF CC1([N+](=O)[O-])C(Br)=C(Br)C2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C(Br)=C1Br 962948559 BYBJIKDWVGPERG-UHFFFAOYSA-N 709.977 6.604 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@H](c2c(-c3ccc(Br)cc3)nc3cc(Cl)ccn23)N1 963014804 JYSJVRFHGQYIRJ-DITALETJSA-N 674.986 7.654 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@H]1c1cccc([N+](=O)[O-])c1)[C@]1(CC(C)(C)C2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134867 DFTCXMOXVKBIQI-WMELESEDSA-N 654.720 5.319 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ncc(-c3ccccc3)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217978 FICXBOYRWZPLNG-FREGXXQWSA-N 664.652 6.682 5 1 KKBF COc1cc(Cl)ncc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229161 HFIRIJYMVVXEMR-HOFKKMOUSA-N 646.996 5.615 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cc(F)ccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240572 QTHVCSYBLIWOAX-QQLMSYFVSA-N 773.742 7.895 5 1 KKBF CCOC(=O)c1ccccc1[C@@]1(CCc2ccc(C)cc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242171 WRPYRVCYXBKAOT-YMOZBSFNSA-N 785.806 8.139 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772597093 GYERYWYSSBUXHI-LUYPYDKDSA-N 855.366 7.484 5 1 KKBF CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5cccc(Cl)c5)cc4)n3)cc2)CC(C)(C)N1[O] 1857560285 FURXQBPRWUDWOM-UHFFFAOYSA-N 658.139 6.875 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5cc4c3OC)c2c1 1911577391 INKMKJSFROJJNV-UHFFFAOYSA-N 554.551 6.230 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356627640 QSAWSYZDZFHUNP-LNRZAZRQSA-N 715.028 9.733 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356655262 CXZXVEIFQBEHTM-UHFFFAOYSA-N 512.778 10.199 5 1 KKBF CC(=O)N1c2ccccc2S[C@@H]1c1cc([N+](=O)[O-])ccc1OCCCCN1CCC(C(=O)c2ccccc2)CC1 28008373 RAMNKBJYUSSJPV-WJOKGBTCSA-N 559.688 6.506 5 1 KKBF C[C@H](c1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1)N(Cc1cccnc1)C(=O)Cc1ccc(C(F)(F)F)cc1 28707836 IEURZEWGBXTYSK-HXUWFJFHSA-N 587.558 6.040 5 1 KKBF COc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1-c1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 49626904 XBIOGKYAMOCOBG-UHFFFAOYSA-N 587.532 6.593 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 100735944 JRHJXXLCNATYLS-IVCDUSDFSA-N 584.885 9.615 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 100773831 RNQDFWZVKBSPOZ-RMFFBYKCSA-N 584.885 9.518 5 1 KKBF endogenous,in-man Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1Cl 103200990 JXYFUPSBJSTBFL-QFIPXVFZSA-N 528.034 5.554 5 1 KKBF N[C@H]1CC[N@@+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 261131647 LGFIAHMCUPANBI-GSVKGCBGSA-O 766.841 5.841 5 1 KKBF CCCCS(=O)(=O)N[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)C 586933432 RGKPANJODXFWEW-HHHXNRCGSA-N 563.632 5.262 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)C[C@H](C)O1 586969092 SNHAXMZNTGMJHL-STQMWFEESA-N 529.420 5.083 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)c(Br)cc4[nH]3)c-2cc1F 587171918 CEYKQHYYAWOMPU-UHFFFAOYSA-N 827.608 9.778 5 1 KKBF Cc1cc2[nH]c(-c3ccccc3N(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587197200 AOVCNAYPNWDSDO-UHFFFAOYSA-N 504.546 6.832 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5cccc(Oc6ccc([N+](=O)[O-])cc6)c5)[nH]c4c3)o2)cc1 587272635 XBQNGKZLOOQJEG-UHFFFAOYSA-N 505.490 6.656 5 1 KKBF COc1ccc(-c2c(-c3cc(Cl)ccc3Cl)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587618145 NSRYMLGINQFRKZ-UHFFFAOYSA-N 598.464 7.535 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(=O)c3ccc(Cl)cc3)c2c1 587618419 POKGTVRCOCSEOY-UHFFFAOYSA-N 596.448 7.090 5 1 KKBF CCCCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618988 AFDOTHUAEQKSFS-UHFFFAOYSA-N 563.554 6.794 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(I)cc3)c(C(=O)C(F)(F)F)c2c1 587620512 DHDIQWSKGNCMAI-UHFFFAOYSA-N 645.353 5.902 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587845926 OYMWULVITXWVHF-YTEVENLXSA-N 552.263 7.034 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962702227 BQFYMJJYWFPYIT-LFGICVIVSA-N 738.788 8.091 5 1 KKBF Cc1ccc(C)c([C@]2(c3cccc(CN4CCOCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963216422 BSBNIGGSQSYLQU-IREXDZEMSA-N 784.822 7.210 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2cc(Cl)ccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225500 ALIXEVXVGCSTNS-VHRGECNRSA-N 778.598 8.143 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)Nc3cc(Cl)cc(Cl)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230188 WROZOTMCWGORHN-NRUKRWIHSA-N 691.436 5.972 5 1 KKBF CCCCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795350 CNRWNMHXLGRELA-JGCGQSQUSA-N 555.631 6.185 5 1 KKBF Nc1nc(NCCNc2ncc(-n3cccc(C(F)(F)F)c3=O)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] 1772600228 SFEZOARUPVRDIN-UHFFFAOYSA-N 581.342 5.030 5 1 KKBF Cn1cc2c(nc(=NCCCOCCOCCOCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)[nH]1 1857574106 LUPSHLDLDDIQJU-UHFFFAOYSA-N 847.911 5.203 5 1 KKBF Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c(C(=O)O)c1Cc1ccccc1[N+](=O)[O-] 1857642335 RHBGHYKYOAJEJN-UHFFFAOYSA-N 563.488 7.309 5 1 KKBF COc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1857775037 NRXGCIYXNNJIGM-ZPGRZCPFSA-N 822.937 7.871 5 1 KKBF CC(C=CC=C(C)C=Cc1cc(C)cc(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C 2356579328 YIQRIEBZKDZQLZ-UHFFFAOYSA-N 528.824 11.718 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 2356597133 VIOJJXRZEGPFSJ-FSBFACRWSA-N 618.899 7.924 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356607198 DRILQCFARFNRTI-PSXMRANNSA-N 550.871 11.641 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158659186 CYNSVOGBVFVSMI-AWSIMMLFSA-N 830.039 9.972 5 3 KKBF Nc1sc2c(c1C(=O)c1ccc(Cl)c(Cl)c1)CCN(CCCCCOc1ccc([N+](=O)[O-])cc1)C2 49784485 YXRBOKWYDKWBAU-UHFFFAOYSA-N 534.465 6.384 5 1 KKBF CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3cc(Cl)cc([N+](=O)[O-])c3)n2C1 66114611 PKIJHDYUEUKQPG-UHFFFAOYSA-N 563.437 7.659 5 1 KKBF Cc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C 84632066 VCEBTDHLDDPAQO-UHFFFAOYSA-N 535.004 6.041 5 1 KKBF Cn1c2c(O[C@@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@@H]3O)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041813 KYDGDSAPWLVOME-FIRIVFDPSA-N 567.594 5.340 5 1 KKBF endogenous,in-man COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 102162101 HOLXEMWCEUXOHZ-RUZDIDTESA-N 595.677 6.974 5 1 KKBF O=C(NCCc1cccc(F)c1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 105176827 DYAZSEBKERDVTQ-UHFFFAOYSA-N 539.489 5.794 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4cccc(C(F)(F)F)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191304 KNFURWNGAPNRKD-UHFFFAOYSA-N 593.587 7.490 5 1 KKBF Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2S[C@@H]1/C=C/c1ccccc1 150592834 AJWWQCKGFSVCKX-MXKPVDBISA-N 686.819 8.216 5 1 KKBF O[C@H](C[C@@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12 169337861 CLWVBHOONGBPQC-RNODOKPDSA-N 510.305 7.903 5 1 KKBF O[C@@H](C[C@@H]1CCCCN1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc12 169339305 WZGLPPJGQFJEHX-QKKBWIMNSA-N 531.210 7.102 5 1 KKBF CCNC(=O)[C@@H]1C(CC)=NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169716171 GZYMKAZAURLMJX-MPQUPPDSSA-N 694.877 5.113 5 1 KKBF CN(CCOC(=O)CCCCCC(=O)OCCN(C)CCn1[nH]c2c3cccc(Cl)c3c(O)c3cccc1c32)CCn1nc2c3c(cccc31)C(=O)c1c(Cl)cccc1-2 169720726 YIJHPJBRUDBALS-UHFFFAOYSA-N 837.805 8.450 5 1 KKBF Cc1cc2[nH]c(C[C@H](Cc3ccc(Br)cc3)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 586995816 JKUWQGQXYUFRBO-QFIPXVFZSA-N 611.496 7.235 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(Cn5cc([N+](=O)[O-])c(C(F)(F)F)n5)cc4)nc3c2)cc1 587118980 UMFOYCWHJWIFLC-UHFFFAOYSA-N 572.525 5.211 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(CCOc3c([N+](=O)[O-])cc(Br)cc32)[C@@H]1c1ccc(F)cc1 587324628 SGVQIUFVIIVRFV-NFBKMPQASA-N 500.276 5.239 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)cc1[N+](=O)[O-] 587335000 KIISSMMCONZRCP-FIBWVYCGSA-N 526.520 6.275 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587342478 NUIKODLAMUMPEO-BHBYDHKZSA-N 527.504 5.919 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514525 ZHRCYHDIGMXGEK-WJOKGBTCSA-N 511.574 7.177 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)cc(C(F)(F)F)c3)c(C)c2c1 587619126 BFNSYGNSOZTYSA-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587745138 GKXRSFHFYKMALY-SWGNYMFGSA-N 511.347 5.716 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069857 JEEGARLDXJKPPW-RLKIOAKWSA-N 911.362 14.119 5 1 KKBF in-vitro CCOC(=O)CCCCCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962403191 LGPFWFSBVVLEBD-JGBHCADMSA-N 677.754 7.398 5 1 KKBF C[C@@H]1C[C@@]2(N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)[C@H](C)CN1Cc1ccccc1 963034131 YITQQBJVPNIJOM-JYGUAKFGSA-N 556.710 5.960 5 1 KKBF CCOC(=O)CCC[C@]1(c2cc3ccccc3c3ccccc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171857 BZVQJHOQRHABGT-FYBSXPHGSA-N 570.007 7.241 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231020 JRACSHCRJOOJIW-FPCLRPRSSA-N 766.738 8.790 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(COC1=O)N3 1772578321 HZOFWYXTIFIAKX-MHZLTWQESA-N 573.598 5.422 5 1 KKBF CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857565473 NXSJMRCTGYTSTK-SQHKIPTKSA-N 901.821 6.389 5 1 KKBF Cc1ccc([C@H]2[C@H]([N+](=O)[O-])[C@@H](Cc3c[nH]c4ccccc34)N[C@]23C(=O)Nc2ccc(OC(F)(F)F)cc23)cc1 1857593854 BUYLRVYUUWBOSU-RAKSCHNQSA-N 536.510 5.166 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)CC=CC1(C)C 2356512947 LNGCBXNZYMPNCA-YBZKQSBQSA-N 536.888 12.318 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C[C@H](O)CC1(C)C 2356684780 XWCDDBQYPIYKQE-KAVYFVQBSA-N 552.887 11.288 5 1 KKBF CC(=O)c1cccn1[C@H]1C[C@H]2O[C@@](C)([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356793797 KSMQMQRYODZHPE-CWVHMPPTSA-N 530.584 5.357 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 4075553 JXYUNFKIBUHMFV-VWNXMTODSA-N 562.932 5.621 5 1 KKBF CC(C)O[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1OC(C)C 26273967 CSNFZDMXWPEAMV-UWXQCODUSA-N 636.922 6.639 5 1 KKBF COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26498008 OBCREAQUUKLQDV-UHFFFAOYSA-N 551.643 5.852 5 1 KKBF COc1cc(CCN(C)C)c2sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c1O 44053357 PGVMTGVDGHUSFT-UHFFFAOYSA-N 542.814 5.963 5 1 KKBF biogenic CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135430 XAWBNVWLBQSXFK-VQTJNVASSA-N 503.603 5.366 5 1 KKBF COC(=O)c1ccc2c(c1)c(NCCCNC(=O)Nc1ccccc1)c1c3cc(Br)ccc3nc-1n2C 103146972 UGZCIJIYASNTQM-UHFFFAOYSA-N 560.452 6.004 5 1 KKBF COc1ccc2oc3c4c(cc(OC)c3c(=O)c2c1)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 169356940 FAZZBVWXPKVMGW-HNVNSQIHSA-N 732.779 5.874 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 169636642 WWXDXMCAUBHMOT-WYVXHMRGSA-N 717.044 9.791 5 1 KKBF C/C=C1/CN2CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 255218942 HXSUIFJHKMZLGO-WSKBOKFFSA-N 649.856 5.185 5 1 KKBF COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-] 299819757 CUEMVPSMBFDEAF-UHFFFAOYSA-N 607.042 7.108 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c2cc1Cl 587185974 PVEFZGAJEOTDKK-UHFFFAOYSA-N 589.198 5.850 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587256776 LBUIMEXZEHWPDC-BYBOYEDMSA-N 901.846 5.908 5 1 KKBF COc1cc(OCc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)ccc1[N+](=O)[O-] 587262873 GCZVZZDDIOKMQL-UHFFFAOYSA-N 504.396 5.469 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342419 NJJKFKGAHIVYGV-AFPLUKJUSA-N 581.596 7.840 5 1 KKBF CCCc1c(O)ccc2c1O[C@](C)(C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc3ccccc3C1=O)CC2=O 587470801 LZVLRYPEUAKGMU-BCAKYAHRSA-N 529.545 5.569 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587605723 DYKCNFRNPFYCIF-LSYYVWMOSA-N 563.540 5.088 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587615146 WOQOWIHRVOIMBV-CUBQBAPOSA-N 529.526 5.626 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)ccc3O)c(C)c2c1 587618481 RQHOZAAYCQGOBK-UHFFFAOYSA-N 532.372 5.329 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccccc3)c2c1 587620265 TXJUOPAAUZRMSP-UHFFFAOYSA-N 501.467 5.054 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@]2(c3ccccc3CC[C@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963043262 UKWNMLJDOJZQLO-KQEQRACYSA-N 725.119 8.900 5 1 KKBF Cn1c([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2c(O)cccc21 963216589 BXVZOWHGDMSXJZ-WNSROMTISA-N 665.615 5.325 5 1 KKBF Cc1nc(-c2ccc(Cl)cc2)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219680 HYSCHODNJSUIJG-GOOPYHEFSA-N 727.151 7.818 5 1 KKBF CCOc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963413390 GZOWQWNKWSAQGG-FREGXXQWSA-N 701.486 7.179 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C 2356397795 INIJNFJUNNZCLM-JTAIAUHLSA-N 713.012 8.730 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)CC1(C)C 2356473325 BIAXCAJWQUJNIG-MXYHMMHHSA-N 861.170 8.251 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 4075519 UNMFOORHSOJRTB-VWNXMTODSA-N 562.932 5.621 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4080114 SGUSZHYKMIYIBN-ISKFKSNPSA-N 579.915 5.572 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4cc(Br)ccc4cc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2 71331607 KBVRERDKOWMRGR-DHIUTWEWSA-N 510.340 5.364 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 95910237 DMASLKHVQRHNES-CEAVAEQOSA-N 552.887 11.577 5 1 KKBF biogenic,in-vitro COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)[C@H]1c1cccc([N+](=O)[O-])c1 100103913 YPFDGVBHVPSTMI-ZUWSVIJBSA-N 508.615 5.542 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 100823724 WBXYNQBROQPCES-ITWZKNSKSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)CCC1 100878718 DCWLOCNJVDYFMA-TWQKQLNXSA-N 568.886 10.788 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1c1cc(OC)c(OC)c(OC)c1)CC2 150576955 IOIXJEKOVJSZRM-HODBXIEISA-N 979.561 7.646 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(NC(=O)OC(C)(C)C)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165274280 XVWXZPXTLVBXTK-UHFFFAOYSA-N 944.552 9.526 5 1 KKBF OC/C=C1\C[N@+]2([C@@H]3C=CCCC3)CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@+]8([C@@H]8C=CCCC8)C/C7=C/CO)c7ccccc7N(C=C([C@H]1C[C@H]32)[C@@H]54)[C@@H]69 253696931 AETUVHCIHINIFK-QUVYBARNSA-N 747.040 7.321 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CC[C@H](O)[C@H](C)CCCC(C)C)[C@@H]3C 255255391 OPKOPMUPDBELTF-HAHVTKRDSA-N 887.219 12.935 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255287886 ZVKXPPXCNUMUOR-VXUVUQTASA-N 600.884 8.718 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299812682 LMUCJWBRRNQUEC-CZKDPSRESA-O 878.996 6.848 5 1 KKBF O=[N+]([O-])c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c12 587185476 KBOURPXFKXWUND-UHFFFAOYSA-N 554.753 5.197 5 1 KKBF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587388451 BUYSYYUSICTJBO-XMMPIXPASA-N 506.511 5.036 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1 587619747 UVPWVBLSBGJQNL-ZEQKJWHPSA-N 528.567 6.764 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C[C@H]3C(=O)N(c4ccc(F)cc4)[C@@H]3c3ccc(O)cc3)c2c1 587621087 NFVVDZQOOGRIRX-JRYPVQGPSA-N 710.715 7.483 5 1 KKBF CC[C@]1(CSc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963032521 WVGGCKANIKCZCS-LXFBAYGMSA-N 550.036 6.279 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2cn(-c3cccc(Cl)c3)nc2-c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076734 IFGGBFJMQGLXJB-WRAGFZGTSA-N 883.250 10.147 5 1 KKBF Cn1cnnc1Sc1ccc([C@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 963195227 KZLKZPVSRNPTMU-WNJJXGMVSA-N 623.647 5.817 5 1 KKBF CC1=C[C@@]2(CC(=O)N1Cc1ccco1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963226512 OLAAXELRSBDCOJ-JADSYQMUSA-N 680.626 5.594 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(C(C)(C)c1ccc([N+](=O)[O-])cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777384 PHMBQUBYORQJAX-WJOKGBTCSA-N 541.604 5.554 5 1 KKBF CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1772604078 DJURTQLBGDVBOL-UHFFFAOYSA-N 787.968 11.220 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(C=C3c4cccnc4-c4ncccc43)c(-c3ccc(Br)cc3)n2)c([N+](=O)[O-])c1 1857611395 XWCRNNGBYQKITF-UHFFFAOYSA-N 567.359 6.478 5 1 KKBF O=C(c1ccc(Cl)cc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)C[C@@H]1c1ccc(Cl)cc1 1857653286 PHJKWTRRDQSXRK-QZNUWAOFSA-N 844.806 12.556 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356453062 MWYOBHAXJKHHFR-BHVANESWSA-N 554.903 11.801 5 1 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158661363 FUQSKJIEXZAFLX-AMAPPZPBSA-N 760.933 5.485 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccccc1F 4204675 ZSBGMFMWLUDLGU-NOZRDPDXSA-N 511.937 5.237 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(cc(C)c2O1)OCN(Cc1cccc([N+](=O)[O-])c1)C3 96906234 CCTHMIGAEFHCAC-JVOKKMTMSA-N 572.790 9.538 5 1 KKBF O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c12 103291537 OTTJKPPMDSXKNA-UHFFFAOYSA-N 504.329 5.499 5 1 KKBF CCCOCCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105190329 CIKSLFMWBJDSCT-UHFFFAOYSA-N 544.464 7.378 5 1 KKBF O=C1[C@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccccn3)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 150558517 NJXGCONVXFATGZ-IWSXRKCISA-N 696.851 6.760 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165210526 PCNIJOJMNDQAQX-JGCGQSQUSA-N 881.836 7.370 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3c(Br)ccc(Br)c3[nH]2)c(C)c1[N+](=O)[O-] 587265168 PLPBFQMMODUFSE-UHFFFAOYSA-N 505.170 5.525 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1cc(OCCCC(=O)O)ccc1-4 587599133 VZGMZOZPSOTYPT-KECKLOBMSA-N 798.800 9.283 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccccc2C)c(Br)c1 587620582 ZTGMZCUDLRCILE-UHFFFAOYSA-N 622.497 7.299 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])c(C)c3)c(=O)c3ccccc23)c(O)c1 587663607 MOKFEUYUBXFJOP-JOCHJYFZSA-N 572.662 6.500 5 1 KKBF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(CNc6cccc([N+](=O)[O-])c6)nn5)CC[C@@]43C)[C@@H]1CCC2=O 653895476 YNHDWNINCFBZGF-SUAVODKESA-N 547.656 5.242 5 1 KKBF CC(=O)CSc1nc(SC[C@@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)c2sc3nc4ccccc4n3c2n1 962934230 WPZQZEGYSZPIIN-MUUNZHRXSA-N 576.773 5.028 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(CN3CCCC3)c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227715 DQDSJHOUWKXDGC-JYBRNLSSSA-N 758.759 7.496 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2C2(CCN(C(=O)c3ccccc3Cl)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963235927 MASWXZWDRULXSB-LJAQVGFWSA-N 713.099 6.254 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963354394 XHSBSKJDGYXBRH-ZGAWMTGXSA-N 686.717 7.326 5 1 KKBF CCN(CC)CCCNC(=O)COc1ccc2oc3c(NCCCN(CC)CC)c4ccccc4nc3c2c1 1772570921 PKHMVQVZDBUNPV-UHFFFAOYSA-N 533.717 5.505 5 1 KKBF CCCCNC[C@H](O)COc1cc(OCc2cccc(C(F)(F)F)c2)c2c(=O)c3ccccc3oc2c1 1772599507 HWWPULZAZFSBOE-FQEVSTJZSA-N 515.528 5.673 5 1 KKBF Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(C(=O)OC3CCCCC3)ccc2N2CCN(C)CC2)c1Cl 1772652985 NTIQYFYUMZEOGI-UHFFFAOYSA-N 533.000 5.189 5 1 KKBF CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2Cl)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 27549758 QPNQPXCEBMTLSQ-UHFFFAOYSA-N 582.400 6.322 5 1 KKBF CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 28477649 ZDDIOMGEENRVQN-RITFSESDSA-N 689.806 5.654 5 1 KKBF Cc1c(Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c2cc(F)ccc2n1C(=O)c1ccc(Br)cc1 28761756 GJSZQICHXBGUKQ-UHFFFAOYSA-N 550.409 7.162 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82178520 IKTHJYNRIUVFOY-UHFFFAOYSA-N 735.799 5.489 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6c(=O)[c-]5C(=O)OC)C(/C=C/C(=O)O)=C4C)c(C)c3C=C 100203058 DAVWPFCAOUAOFN-WHWHIXRESA-N 585.640 6.720 5 1 KKBF in-vitro C[C@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175981 UXIIDBLEEYAKKC-RWJCITIMSA-N 553.585 6.483 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2[nH]cc(CCC(=O)N3CCOCC3)c2c1 165392055 KJGBJADBAVJRGM-UHFFFAOYSA-N 976.553 8.260 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 254132085 JCHKLFCNHHFXFB-QSTZPWHFSA-O 607.966 7.115 5 1 KKBF CCn1c2nc3ccc(OC)cc3c-2c(C)c2c(=NCCCNCCCN=c3[nH]ccc4c3c(C)c3c5cc(OC)ccc5[nH]c3[n+]4CC)[nH]ccc21 377799877 GQVZBKOSTKWIJR-UHFFFAOYSA-O 710.907 6.571 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cc6nc7ccccc7nc6cc5[nH]4)c3)cc2)c1 586880981 RYJFTYHGVQTMSY-UHFFFAOYSA-N 580.556 6.755 5 1 KKBF CCCCS(=O)(=O)N[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)C 586933433 RGKPANJODXFWEW-MHZLTWQESA-N 563.632 5.262 5 1 KKBF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586948980 OBXFWSKMLUGNFM-UHFFFAOYSA-N 541.632 8.129 5 1 KKBF O=C(Nc1ccccc1)Nc1nc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cs1 587018836 BEGVWUYPUCQZMR-UHFFFAOYSA-N 603.616 6.536 5 1 KKBF COCCN1C(=O)CC[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@H]1c1ccccc1Cl 587063090 NXYLNKZUCQHIAO-FLASPHMUSA-N 638.076 6.592 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587224722 QJXGFSLKMGINGC-XRSDMRJBSA-N 829.866 6.726 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c2c1 587271479 CLUDWJXYPZHWKJ-UHFFFAOYSA-N 516.535 5.740 5 1 KKBF Nc1c([C@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587545473 MPVCTUBIAYBWDB-QDPGVEIFSA-N 573.355 6.297 5 1 KKBF COc1cccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)Cl)c1 587617360 DQJAPAXJNMHLGD-UHFFFAOYSA-N 565.938 5.575 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587691105 BYAJGTYHZRHAJY-IZHWHUGBSA-N 503.799 6.593 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc(-n3nc(-c4ccccc4C(F)(F)F)cc3OC)c([N+](=O)[O-])c2)cc1 587863358 HOEDGFGTOPLFAT-UHFFFAOYSA-N 548.499 5.284 5 1 KKBF C[C@H]1CCc2c([nH]c3ccc([N+](=O)[O-])cc3c2=NCCCCCCN=c2c3c([nH]c4ccc([N+](=O)[O-])cc24)C[C@@H](C)CC3)C1 653913848 CTGCRNKZFJJRHE-VXKWHMMOSA-N 596.732 6.777 5 1 KKBF CC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@@H](C)[C@@]12N[C@H](C(=O)Nc1ccc3[nH]c4ccccc4c(=O)c3c1)Cc1ccccc12 963005808 ABQMXVBZFQANPG-ZKMKKDKKSA-N 617.749 7.041 5 1 KKBF CCOC(=O)c1cccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)c1 963139823 LJZURLXRUZOVPP-XIFFEERXSA-N 581.625 5.361 5 1 KKBF Cc1ccc([C@@]2(c3ccccc3CN3CC=CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963222345 KNBMGHKVZOYBRG-IREXDZEMSA-N 766.807 7.750 5 1 KKBF COc1ccc2c(c1)[C@@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@H](N=O)C2 963231606 YFHWXDGDEAWELZ-FPQPQGOJSA-N 666.599 5.412 5 1 KKBF CCC(=O)[C@@H]1C(=O)CC[C@@H](c2cccc(Oc3ccccc3)c2)[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240639 RJIQFGCXOUUTJJ-ISWPDRONSA-N 811.800 8.199 5 1 KKBF CN(C)c1cc(C(F)(F)F)cnc1[C@]1(c2ccc([N+](=O)[O-])cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451735 WQMWGYOTDCXOPY-UCGGBYDDSA-N 629.595 6.000 5 1 KKBF Cc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)cc2)cc1 1857768472 RCJPQQWLPYZWGV-PMERELPUSA-N 680.179 6.744 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275027 FRGAFNLXFCSRDM-VSGBNLITSA-N 557.644 5.392 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1c1ccccc1)CCCN1C(=O)c2ccccc2[C@@H]1c1ccccc1 26271962 OLZWEMQIYGIGSG-ZRKBJOGQSA-N 672.958 7.971 5 1 KKBF O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 40865937 BLIVHEHDCFYGMI-UHFFFAOYSA-N 500.747 5.608 5 1 KKBF COc1ccc2c(c1)c1c3cc(NCCN4CCC(C5CCN(CCNc6ccc7cc(C)c8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3cc(C)c1n2C 95539835 DYESFMPZWWVWSJ-UHFFFAOYSA-N 801.092 10.865 5 1 KKBF COc1ccc(-c2cc(Cn3c(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc4cc(Br)ccc43)on2)cc1 95586092 MQHCSVAHZUUNEE-UHFFFAOYSA-N 582.392 6.478 5 1 KKBF CC(/C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 98208081 UVCQMCCIAHQDAF-MODOPQFYSA-N 741.154 12.434 5 1 KKBF in-vitro CCCCCc1nc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 105198071 GUCKZEJNLWOEIZ-UAHLZQMASA-N 503.647 7.231 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(NC(=O)Nc4ccc(/C=C/C(=O)NO)cc4)cc3)cc12)c1ccccc1 138917842 GPHXVSXUGZOIEA-SCFJZMLDSA-N 533.592 5.961 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c6c6c8c8c%25c9c%11c%14c%25c9c%15c%18c%11c(c%23%19)c%24c6c8c%119)[C@H]5[C@H]%22c5c4c4c6c(c5-%21)[C@H]([C@@H]%20%17)[C@@]5(C[N+](C)(C)C[C@@]%13%165)C6=C%12[C@@H]%10[C@@H]42)[C@@]73C1 169364404 SWOPXYYGQCBEHG-RKRZGQHXSA-N 870.970 13.462 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299843355 LMUCJWBRRNQUEC-OYGVWXLTSA-O 878.996 6.848 5 1 KKBF Cc1c2cc(N)ccc2c2ccc(=N)cc-2n1CCCNCCNCCCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1 535362995 GATXRFOTZQOPDG-UHFFFAOYSA-N 648.859 6.564 5 1 KKBF in-vitro COc1cc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995271 IUSOCQDSTXBUCL-UHFFFAOYSA-N 515.295 5.066 5 1 KKBF N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccccc1Cl 587057058 NIZZWYAMDSHRBN-JOCHJYFZSA-N 525.948 5.741 5 1 KKBF O=[N+]([O-])c1cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc2cc1Cl 587110116 SKRRDUVZVFEYKU-UHFFFAOYSA-N 501.770 7.621 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587201437 ZPNFKHAYUHWANE-QHCPKHFHSA-N 575.672 8.172 5 1 KKBF O=C1C[C@@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587512540 YNHJICYUONAGKV-NDEPHWFRSA-N 512.562 6.208 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc(Br)c3)c2c1 587618779 UVNZKHQUELVALV-UHFFFAOYSA-N 598.353 5.898 5 1 KKBF CCOC(=O)c1c(-c2cccc(I)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621007 LIFUASFZFOHXKK-UHFFFAOYSA-N 621.409 5.334 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587677141 GWLVCYVBODTXFA-OIRASMEMSA-N 575.232 6.413 5 1 KKBF CC(=O)c1cc([C@@]2(C(Cl)(Cl)Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]c1[N+](=O)[O-] 587678438 CFZRDJHUTKYHLO-QZTNRIJFSA-N 513.578 5.175 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830948 GEHMOMLEASIXSA-GSAPITJQSA-N 628.497 8.324 5 1 KKBF CCOC(=O)c1ccccc1[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccsc2CCN1Cc1cccn1C 962373584 NJOMJRSAXDWKCJ-MUUNZHRXSA-N 501.608 5.522 5 1 KKBF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2ccc(-c3ccccc3)cc2)(c2ccc([N+](=O)[O-])cc2)N1 962627729 HPOBKWHLZRBJPV-YWEHKCAJSA-N 534.490 6.051 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc(OC(C)=O)cc1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683065 YUKKMKJXAZQKOO-JGCGQSQUSA-N 620.580 6.547 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccccc1)(c1ccc(F)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963143694 RSTUXFJRVWMQSB-PMERELPUSA-N 527.552 5.324 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc(F)cc1)(c1oc3ccc([N+](=O)[O-])cc3c1C)N(C(=O)c1ccccc1N)CC2 963157305 KRMUNRPXGHFQRN-MGBGTMOVSA-N 581.600 6.378 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1 1772618500 IKKUDVXZVBPTGM-QNGWXLTQSA-N 826.284 7.080 5 1 KKBF CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)CC[C@]3(C(=O)NCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)CC[C@]21C 1857552702 JWPKVKZPSDCJBG-RPCWQVTBSA-N 772.000 8.127 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc4ccccc34)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857573119 JLMXZEINPTUISX-FAIXQHPJSA-N 879.775 8.369 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356446705 OYMLZZKQOAPEGO-UJTUJTOWSA-N 552.887 11.288 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356554038 PNUMJYSPLIEPOC-WJQOXDSTSA-N 715.028 9.399 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@H](C)CCC=C(C)CCC=C(C)CO 2356604139 UWHQAAQADRCURG-MLZZNZMKSA-N 572.918 11.019 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356706733 RNQDFWZVKBSPOZ-LVCCDNIOSA-N 584.885 9.518 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)C(C=CC(=O)O)=C3C 2356856542 SAWXDSDLAAKQEY-PGUFJCEWSA-N 604.663 6.044 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC 774968 CDUULBCATHZDIC-UHFFFAOYSA-N 509.465 5.185 5 1 KKBF CCOc1cc(CCNC(=O)c2c(C(C)(C)C)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 2483736 PJYPUXZUTGQYSJ-UHFFFAOYSA-N 501.967 5.581 5 1 KKBF O=C(NCCc1ccccc1F)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211561 KZMQJZAZLXTFKS-FYYLOGMGSA-N 502.329 5.491 5 1 KKBF c1ccc2c(NCCCCCCCCCCNc3c4ccccc4nc4ncccc34)c3cccnc3nc2c1 4774361 VPCMIRJNWSEUKH-UHFFFAOYSA-N 528.704 8.524 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c([N+](=O)[O-])c1 84653935 GZVDERFVDSHSCO-UHFFFAOYSA-N 557.540 6.202 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165376735 YAFMDPTZQCVKDG-UHFFFAOYSA-N 899.486 9.529 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N4)O6 169292427 NCYSEZCFZIFVEB-LQMRYVEZSA-N 900.035 6.670 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1 257501568 OFNSUWBAQRCHAV-AJGKKBJNSA-N 584.885 9.759 5 1 KKBF endogenous,in-man CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299843354 LMUCJWBRRNQUEC-LQXGNQFKSA-O 878.996 6.848 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587575881 LDYLFYCQHCYSKJ-UHSQPCAPSA-N 509.470 5.687 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@@H]3CCCCN3C)c3ccccc23)N1 587738534 PDBRJCPITRZTOI-CSGSPXDWSA-N 717.421 7.366 5 1 KKBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c3ccccc3c3ccccc3c2[nH]1 587787107 KNXHRAXWRASKFW-UHFFFAOYSA-N 520.541 6.843 5 1 KKBF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 962647703 YGQAITDSNQIEGY-GCJKJVERSA-N 527.282 5.691 5 1 KKBF COc1cc2c(cc1OC)[C@@](Cc1nc3ccccc3[nH]1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681153 UCBYOEGQPYMTCN-JGCGQSQUSA-N 616.596 6.692 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 962917648 GDHOFWYPPLEYCX-RPLLCQBOSA-N 566.488 6.592 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221083 VYNCJHIEYJMIBF-JWGHQWRPSA-N 972.954 10.754 5 1 KKBF CC(C)n1ncc2c1CCC[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225851 BMXPLAIRHZYUQB-GVYVVWIYSA-N 653.648 5.826 5 1 KKBF Cc1c([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nnn1-c1cccc2ncccc12 963228875 FFNMSOYDCJNHHN-VHRGECNRSA-N 727.690 6.170 5 1 KKBF CC(C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=CC=C(C)C=C1C=C(C=C[C@@]23O[C@@H](CC2(C)C)C[C@]3(C)O)C(=O)O1 2356530460 NECPYPRTRYWLCI-SWSLUSRISA-N 588.785 6.648 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4080102 OMJKBLTWLUZLHC-GGAORHGYSA-N 563.872 5.284 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)cc1 40873564 MLEXCHWQAQNKFJ-RUZDIDTESA-N 529.593 5.643 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558813 XDCGZZJBYBQDHF-SHSMOVPHSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/[C@@H]2[C@H](C)CC=CC2(C)C)C(C)(C)CCC1 95913831 LNGCBXNZYMPNCA-KIOLUTGISA-N 536.888 12.318 5 1 KKBF biogenic,in-vitro COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2ccccc2F)cc1OCc1ccccc1 104325830 RVZOYNQGOFJMGW-UHFFFAOYSA-N 602.018 7.269 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 586919652 HBDSDFMFNBBQMD-SSEXGKCCSA-N 719.529 7.948 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587109351 HXSKPHUVAPGHIF-UHFFFAOYSA-N 534.421 6.670 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587265303 VTUCMNVCZACTMR-ZDUSSCGKSA-N 560.460 6.233 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 587320642 BEMRHFGWLBXWRX-XNMGPUDCSA-N 534.337 6.505 5 1 KKBF C[C@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330656 OPQYJNXKHISQGI-FYSMJZIKSA-N 520.296 5.792 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3cccc(C(F)(F)F)c3)c2c1 587619264 FTQMGKRGNYIQQE-UHFFFAOYSA-N 519.501 5.804 5 1 KKBF CCn1c(=O)c2c(c3ccccc31)OC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)[C@]21c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962674538 HPCQGCPQXKSBED-SXSCYYOBSA-N 727.692 6.686 5 1 KKBF C[C@@]1(c2c3ccccc3cc3ccccc23)c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962713801 PKOTWGXXIJAGBP-SEAIMCLSSA-N 681.783 8.373 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@H]3c3ccc(Oc4ccc(C(C)(C)C)cc4)c([N+](=O)[O-])c3)c(O)c2C(=O)O1 962932000 CLRPGDZFHPCBPL-XVQWHCMCSA-N 685.129 7.386 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2C2(CCN(CC3CCCCC3)CC2)N1 963016622 LGOGVCFARKXANX-HKBQPEDESA-N 534.704 5.706 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(COCc3cccc(Cl)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225440 NKSGDDBHJXHQCF-OOOSNSGVSA-N 658.019 5.896 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C=C(c3ccccc3Br)Oc3ccc(Cl)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239293 OZISEDNIBJBWDW-XSEQESSCSA-N 810.997 8.562 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963805351 COTFGAAETLVQRG-WJOKGBTCSA-N 612.038 6.896 5 1 KKBF COc1cccc2c1c(-c1cn(C)c3c([O])c4c(OC)cccc4c4c5c(cc1c43)OCO5)c1c3c(ccn1C)cc1c(c23)OCO1 2356317576 CVFPOQUUORNBGV-UHFFFAOYSA-N 623.641 8.568 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356447483 UKHARZZLNWFUKQ-ZKWIFHCDSA-N 785.119 10.918 5 1 KKBF CO[C@@H]1[C@@H](O[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](O)[C@H]1O 2356480741 OPGAPMWARLQMJO-XNMXUYDWSA-N 761.053 8.163 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)C)C(C)(C)O 2356608306 KMABSCJZIWNFFA-USYZEHPZSA-N 621.006 13.491 5 1 KKBF C[C@@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4045092 UNXXYEXYWHCNLB-JQRIVJTKSA-N 510.953 5.423 5 1 KKBF C[C@@H](NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4208342 IGCSFYHOXFNQNM-ZGWOSQSPSA-N 502.329 6.010 5 1 KKBF COc1ccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cc(OC)ccc6nc45)cccc3cc2c1 26469724 IDAABOJVLATCFQ-UHFFFAOYSA-N 615.734 5.978 5 1 KKBF CC(C)(C)c1ccc(COC(=O)[C@@H](c2ccc3c(c2)OCO3)c2c3ccccc3nc3ccccc23)cc1 26815846 AMWHTWLJFCHTAT-PMERELPUSA-N 503.598 7.290 5 1 KKBF COc1ccc(/C=C/C(=O)OCCCN(C)CCCOC(=O)c2c3ccccc3c(Cl)c3ccccc23)cc1OC 49777471 UNJUCHFRFDMXFA-BMRADRMJSA-N 576.089 6.789 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148948 YZCPWAUJBVYSGY-RTBURBONSA-N 519.602 5.332 5 1 KKBF CCCCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104962552 KYAUKZTUSQFOOF-JOCHJYFZSA-N 543.667 5.110 5 1 KKBF C[C@@H]1C[C@@H](C)CN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 105190935 IQJBTJYIIDGTTN-HZPDHXFCSA-N 540.476 7.631 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@]5(O)C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3C 238753543 PSDCRQUERKJJKK-PAYHYVNYSA-N 875.208 12.734 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c6c6c%24c%21c(c86)c6c9c%11c(c%18c%16%12)c%206)[C@H]5[C@H]5C6=C%25[C@@]%238C[N+](C)(C)C[C@]89C8=C6c6c(c-%14c(c4c65)[C@@H]2[C@H]%13%10)[C@@H]%15[C@H]8C=%17[C@@H]9[C@H]%22%19)[C@@]73C1 299807607 FZJKQOLMUSCAPT-IXDBXBSASA-N 872.986 11.690 5 1 KKBF CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 299865067 SOSJNHGLJNDCDG-RUZDIDTESA-N 544.409 6.298 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1 586999845 DLLHXYLFOSINCB-ANIZAHHLSA-N 733.664 8.354 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(Cn4cc(Cl)c([N+](=O)[O-])n4)c3)c(=O)c3ccccc23)c(O)c1 587666370 XFOWWYNSGDOEQT-UHFFFAOYSA-N 573.009 5.110 5 1 KKBF CC(C)CCCCCCCCCCCCCCCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587956820 BOUFOPUEPNWLJS-UHFFFAOYSA-N 522.572 9.674 5 1 KKBF COc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1COc1ccccc1[N+](=O)[O-] 963088352 FAZLWUVJYUXEFM-ZSFNYQMMSA-N 676.769 8.575 5 1 KKBF COc1cccc([C@]2(c3ccccc3CN3CCCCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963217452 QETXHTMWNPAHGU-PIFWXFIOSA-N 784.822 7.755 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Cl)cc2)(c2c[nH]cc2-c2c(F)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219901 UTNORTDXJZNTCE-FJOUAFLFSA-N 809.590 9.202 5 1 KKBF CCCCCOc1ccc([C@@]2(c3ccc(Cl)nc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229275 UDPKWLYVFFPNPC-FJOUAFLFSA-N 779.202 8.378 5 1 KKBF O=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 1857561332 SGPNVPOAKKBGFT-UHFFFAOYSA-N 610.626 6.916 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356762747 RCXMORFHIARFMO-OFHDNNAJSA-N 705.124 13.736 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562574 GBWKGOXLSQQBGD-SRIFCXCDSA-O 837.197 13.245 5 1 KKBF endogenous,in-man Cc1c(Cl)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150571914 ZQFLNTWBVSEVBW-DIPNUNPCSA-N 898.983 10.534 5 1 KKBF O=S(=O)(O)c1cc2nc3c4cccc(S(=O)(=O)O)c4/c(=N/c4ccccc4)cc-3n(-c3ccccc3)c2cc1Nc1ccccc1 169723342 CMJQTSMMFJAYGN-FDEZRRJOSA-N 648.722 6.753 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)[C@H](C)[C@@H]6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3C 253639339 XJVNCRPSJPTIDS-ILOSJWHYSA-N 852.130 11.071 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2c3[nH]c4ccccc4c3[C@@H]3CC[C@H](C(C)(C)C)C[C@@H]3[C@@H]2C1=O 254114875 KJUKQSBCDHJAIR-SGYSCAFISA-N 501.583 5.918 5 1 KKBF N[C@H]1CC[N@+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 261131648 LGFIAHMCUPANBI-NRDDXZEPSA-O 766.841 5.841 5 1 KKBF O=[N+]([O-])c1cccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc12 586944918 RDUGRYFPFPNBRU-UHFFFAOYSA-N 534.981 6.062 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587011404 RQQCUVBIZATGNQ-KUOHOMRPSA-N 715.156 7.475 5 1 KKBF O=C(O)c1cc2nc(-c3cccc(=O)n3CCOc3ccccc3Cl)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587064920 XGHLESBUTNXVGK-UHFFFAOYSA-N 620.017 6.406 5 1 KKBF O=C(N[C@]1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236233 HXAOBRAGUMHFFD-JGCGQSQUSA-N 609.480 7.352 5 1 KKBF CCCc1c(O)ccc2c1O[C@](C)(C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc3ccccc3C1=O)CC2=O 587470804 LZVLRYPEUAKGMU-ODTCIBSJSA-N 529.545 5.569 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3C)c(CC(=O)O)c2c1 587619290 RIWJDWPCBIBVQI-UHFFFAOYSA-N 574.409 5.251 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3F)c(C(F)(F)F)c2c1 587620039 PJMPWCDCDIWKDT-UHFFFAOYSA-N 527.427 5.850 5 1 KKBF CCOC(=O)[C@@H](C(=O)c1ccccc1)c1c(-c2ccc(Br)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587644184 PFZUHCQIPVYEFM-JOCHJYFZSA-N 507.340 6.035 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)ccc1Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 587943580 JNGRRKVMPKORIF-PTKIRTSDSA-N 583.454 7.519 5 1 KKBF Cc1c(OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@H](C)C[C@@H](C)C4)cc3oc12 653813338 RGSANPLVJWQEBP-YSFYHYPLSA-N 548.680 5.021 5 1 KKBF Cc1c([C@@]2(c3ccc(F)cc3)c3ccsc3CCN2Cc2cccn2C)oc2ccc([N+](=O)[O-])cc12 962396981 IPUOGCOHJCOLHK-MUUNZHRXSA-N 501.583 6.539 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1ccc([N+](=O)[O-])cc1)(c1ncc(C(F)(F)F)cc1Cl)N(C)[C@@H](C)C2 962571910 PFCWADZJIXNEHN-BSEYFRJRSA-N 521.923 5.848 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)NCCc2c(C)ccnc21)[C@@H](CCC(=O)OC)[C@@H]3C 963073394 PWNBBRJYJAMAIZ-BRTQZAENSA-N 666.870 8.097 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCC[C@@H]2c2sc([N+](=O)[O-])cc2[N+](=O)[O-])N1 963192051 YAYMWFDZYQLXHY-UOTLPGLASA-N 519.885 5.389 5 1 KKBF CC(C)(C)[C@@]1(CCCCC(=O)O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230299 XIYNTWSMCQWXKL-UVMFRMCBSA-N 661.664 6.355 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963819517 XEBGGCFNVGESON-FAIXQHPJSA-N 687.749 7.750 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CC(=O)N(Cc2cccc(C(F)(F)F)c2)[C@@H](CCc2ccccc2)C1 1857567404 QJFMFWGFDJQOAH-DEOSSOPVSA-N 511.500 5.100 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@H]1O)[C@@]35O 2356370634 SHTALIOHEZAKBU-BXWUKFFHSA-N 907.073 6.403 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356554721 WDDWAHBJFHEOHV-QNGWXLTQSA-N 570.902 10.938 5 1 KKBF CC(C=C=C1C(C)(C)CC[C@H](O)[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2[C@@H](C[C@H](O)CC2(C)C)O1 2356640129 PVEQEACTAZYHGN-DCTRVMPXSA-N 586.857 8.328 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356706529 JCBOYZRLWKXGOX-LHEWISCISA-N 534.872 12.238 5 1 KKBF CCCCOC(=O)C1=C(C)N=C(C)N(C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 26488052 QHJBPBGHUZOENL-YTTGMZPUSA-N 598.700 6.826 5 1 KKBF Oc1ccc2[nH]c3ccc4c[n+](CCN5CCC(C6CCN(CC[n+]7ccc8c(ccc9[nH]c%10ccc(O)cc%10c98)c7)CC6)CC5)ccc4c3c2c1 28763161 PHQRSGXZOGEWGY-UHFFFAOYSA-P 690.892 7.372 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549735 BKXPSTDRLRHBDC-PPYDQSFFSA-N 596.039 5.967 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85556954 XBLSNYPBWMKQLW-WPNBCRARSA-O 781.089 11.684 5 1 KKBF endogenous,in-man CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 100826289 RZEVGLVRLUDYEA-DZTKGBONSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CCCCN(CCCC)CCNC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104968177 BCKSOLLJZUERAS-RUZDIDTESA-N 581.739 5.052 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(N(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296794 ZOVLPPHOOJCHSX-PWVMUHEISA-N 941.088 6.575 5 1 KKBF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 169360850 HRGNDIHLYLURNE-PNIUZAESSA-N 587.589 5.141 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCCCCCCCC[C@@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@@H]5[C@@H]4[C@@H]3[C@H]12)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627572 AJTQJZMZPBYEPZ-JUKOEVQPSA-O 801.167 10.792 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(C(=O)O)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1 198564794 YLXSERLVJKAICS-FQEVSTJZSA-N 519.557 6.454 5 1 KKBF COCCOCCOCC[N@+]1(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@H]68 299811690 BYEHDDBDJURXQN-GHCARMLPSA-N 930.998 14.446 5 1 KKBF CC(C)Cn1c(SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964744 CJHYBFYOGXESNV-UHFFFAOYSA-N 686.577 8.359 5 1 KKBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587222721 ZMVCFCAEFUFLIT-OAQYLSRUSA-N 511.582 5.749 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587224315 RICWAEGBTPGFHK-AREMUKBSSA-N 569.415 6.862 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-] 587329522 YGFGHTYXERBTGV-DGPALRBDSA-N 547.966 7.255 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ncc([N+](=O)[O-])cc3Br)c(=O)c3ccccc23)c(O)c1 587662550 LLNPHBZWVNPZEP-UHFFFAOYSA-N 566.456 6.231 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587711795 IIIOYESMCNQRMA-IPQOISQHSA-N 525.296 6.931 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cccc1[N+](=O)[O-] 587748994 ZJLDISWIWPVYJL-DLUDVSRJSA-N 512.379 5.855 5 1 KKBF CCCCC/C=C\C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933196 AXVXRSYUPGYFSL-FAPXFLCXSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CCOC(=O)CCCCCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962403204 LGPFWFSBVVLEBD-RIEGYYRVSA-N 677.754 7.398 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719439 TWDUHNDDYCJPCM-UCXHQEMXSA-N 680.752 7.265 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCCc3c(O)cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222594 ZCDTXFPZQLOSGH-FOPBOCKXSA-N 637.601 5.755 5 1 KKBF CCC(C)(C)[C@]1(c2ccccc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229012 GPSGCETWTFCZRX-WLFXDIPCSA-N 665.699 7.457 5 1 KKBF CC[C@H](C)c1cc(C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12 1772580615 SAMBHBGDPZUKQJ-FQEVSTJZSA-N 672.694 8.950 5 1 KKBF CN(C)CCCNc1ccc(NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc(F)c2)cc1[N+](=O)[O-] 1772605799 GLRTXOSJRDRRIJ-UHFFFAOYSA-N 769.362 9.581 5 1 KKBF Brc1ccc(-c2c3nc(c(-c4ccc(-c5ccncc5)cc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccc(-c6ccncc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1772638667 WGQMAZSRNFCNTD-UHFFFAOYSA-N 926.716 14.973 5 1 KKBF O=C(CCCCCCn1cc(-c2ccc(N=c3c4ccccc4[nH]c4ccccc34)cc2)nn1)NO[C@@H]1CCCCO1 1857651942 GNLALMQUHYWFTF-JGCGQSQUSA-N 564.690 6.337 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc3c(=Nc4ccc(OCc5ccc(Cl)c(Cl)c5)c(Cl)c4)nc[nH]c3s2)cc1 1857774260 GJGVFEHDAVEUTE-UHFFFAOYSA-N 557.846 7.971 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)[C@@](C)(O)C1 2356706757 SHOZLVAFPCSDKR-OYJGWKHBSA-N 626.922 10.078 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OCc1ccccc1 2484056 OMHHJOOJYYTFHO-UPVQGACJSA-N 578.021 6.191 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82178440 JCOZHDOLJKFXIH-UHFFFAOYSA-N 706.757 6.290 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85591306 QFDYIDGUKXRPKH-VULUTBQOSA-O 781.089 11.684 5 1 KKBF in-vitro COc1cc2c3c(c(-c4c5c6c(c(OC)c(OC)c(OC)c6c6ccccc46)CCN5)c4ccccc4c3c1OC)NCC2 85977093 DLJJWZKXWXNKDG-UHFFFAOYSA-N 586.688 7.945 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OCC[18F])c5[nH]c34)cc1)CC2 102783066 RKLKIAJAJFYRQO-QBZPUJSJSA-N 594.674 5.900 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1OCc1ccccc1 104323548 HCUOTTHDTXCROR-DEOSSOPVSA-N 623.618 5.567 5 1 KKBF COC(=O)[C@H](CC[S@@](C)=O)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 150608228 GZYSZSFUFXKXLZ-SOQAUDKISA-N 910.065 10.389 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@@H]8CC[C@@H](C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296898 UCJADMBSBUCTMC-XWDXXLLISA-N 925.045 5.938 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 255260564 QDCQOKGGYSYLJF-XQYSTHMASA-N 829.307 16.544 5 1 KKBF O=C(O)c1cc2[nH]c(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586971087 SUSYGTBILMMFSE-UHFFFAOYSA-N 674.778 9.113 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Br)c(F)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587136916 YRZHXKADYZBVCV-UHFFFAOYSA-N 563.310 6.553 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3c(F)cncc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587175381 CIFYLQWYFIPUJR-UHFFFAOYSA-N 515.884 5.623 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 587197301 DJNBMCAIRYTDLK-UHFFFAOYSA-N 547.618 7.712 5 1 KKBF O=C(NC1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237318 GMKJINTUDPYJHV-UHFFFAOYSA-N 595.699 7.920 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608585 LSLWBJHXNKLVGN-VWXIVLILSA-N 716.654 7.616 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C(F)(F)F)c2c1 587619501 HVDATKLIDVGOQK-UHFFFAOYSA-N 570.343 6.334 5 1 KKBF O=[N+]([O-])c1ccc2c(CN3CCN(c4cccc(Cl)c4)CC3)c(-c3ccc(Br)cc3)[nH]c2c1 587644204 PTRNBEBTJROWIJ-UHFFFAOYSA-N 525.834 6.481 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)c3ccccc23)c(O)c1 587661799 CMJUUTSXEJYBCQ-UHFFFAOYSA-N 645.112 7.598 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587747188 MZNXVMSZGREJCH-WGDIFIGCSA-N 525.422 5.447 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587830736 WAYZZUWJVXHSGB-OFJJUDJNSA-N 516.410 7.128 5 1 KKBF COc1ccc(CCN(C(=O)c2ccccc2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC 653716060 ZCZVPDMICCKIKT-GDLZYMKVSA-N 545.636 5.487 5 1 KKBF COc1ccc(C(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](SCCN)c2ccc(OC)c(OC)c2)c(OC)c1 1772578056 WTXPOQBWHAOADY-XNMGPUDCSA-N 526.611 5.029 5 1 KKBF COc1ccc2c(c1)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1[C@H]2c1ccccc1Cl 13913494 SDGYOHOQXZBJEH-HHHXNRCGSA-N 519.384 7.251 5 1 KKBF CCN1CCN(C[C@@H]2S[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82164794 MVSMBONLCYSHQL-VBTAUBHQSA-N 736.859 5.018 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298654 BKXPSTDRLRHBDC-GRPYAHQMSA-N 596.039 5.967 5 1 KKBF C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 169356332 XNLNOPNZZFRERA-BBAVBXPXSA-N 867.150 10.003 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 254134487 OKHRNAOCKKMZOM-LKFSIGMXSA-N 578.046 5.011 5 1 KKBF O=C1c2ccc(O)cc2O[C@](Cc2nc3ccccc3[nH]2)(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587341279 YNFUWGZMVIWDEB-LMSSTIIKSA-N 509.493 5.813 5 1 KKBF O=Cc1ccc(OCCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587566725 XVRLLQBJPFDJLN-UHFFFAOYSA-N 520.497 5.279 5 1 KKBF CCc1c(-c2cc(Br)ccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620205 RYSVBGKGZWUJCO-UHFFFAOYSA-N 548.390 6.017 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(OCc3ccccc3)c2c1 587620815 GURRZWJXWWNPHM-UHFFFAOYSA-N 547.564 6.271 5 1 KKBF CCOc1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])c(C)c3)c(=O)c3ccccc23)cc1OCC 587668938 JCEDROIIUWHAKE-SFHVURJKSA-N 517.538 5.185 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587722847 UCRTUQICQPLMHR-XUSGNXJCSA-N 516.333 5.899 5 1 KKBF O=C1c2cc(I)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Cl)cc1F 653836204 DCCFMXGLJBINDW-UHFFFAOYSA-N 510.646 6.076 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1 961778782 RUURRZDPTWDAAG-JOCHJYFZSA-N 558.433 5.436 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc(OC(C)=O)cc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962684025 YMXPIZRZOCFQTD-JGCGQSQUSA-N 620.580 6.547 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CCC[C@@H]2c1ccc([N+](=O)[O-])cc1 962982458 AMKFJPHCOXTTCQ-RNAHPLFWSA-N 549.023 6.086 5 1 KKBF CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@]3(C2)N[C@H](C(=O)Nc2ccc4[nH]c5ccccc5c(=O)c4c2)Cc2ccccc23)C1 963016518 LBONGPVCIFRKIM-DQDKLZPJSA-N 592.740 6.231 5 1 KKBF CC[C@@]1(c2ccccc2C(=O)O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213839 HUXFKZSZODXKBT-NDOVKIIASA-N 653.600 5.821 5 1 KKBF CC(C)c1ccc([C@@]2(c3cccnc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963215869 NRHHWKQLIOZAQY-XPNCQOHCSA-N 700.704 7.279 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)Nc3cc(C(F)(F)F)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218979 GFDSDNHPESYCGX-ZOYWYXQUSA-N 690.543 5.684 5 1 KKBF O=C(Oc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 963417307 QUVSHRMVYXIVDR-LMSSTIIKSA-N 561.550 5.536 5 1 KKBF CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H]1O[C@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356660985 PDOUICUKTQRPHO-IZZFNEJUSA-N 819.177 11.530 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356747423 RPYWOLOXAHTZJG-AVTCYNROSA-N 731.027 8.538 5 1 KKBF O=C(CCc1ccccc1)N[C@H]1[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CCC[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 96018493 AFLPMPCCRAQLFB-NOPVECSPSA-N 603.675 5.907 5 3 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275023 IXHMJHOONILFMW-KAYWLYCHSA-N 541.601 5.104 5 1 KKBF CN(C[C@@H](CCN1CCC(c2ccccc2[S@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc([N+](=O)[O-])cc2ccccc12 26668079 YAINBGJUSQZFPF-HPXOLRGVSA-N 652.644 7.918 5 1 KKBF CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 87515158 YLUSVJDFTAATNS-KRNYIBEKSA-N 600.884 8.970 5 1 KKBF biogenic,in-vitro COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccc(Cl)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105199031 RVIUCIJBBVTWDW-UHFFFAOYSA-N 574.062 7.168 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2cccc(OC)c2OC)cc1OCc1ccccc1 164091413 GNWHBRPRCCITEF-UHFFFAOYSA-N 630.053 7.105 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2c(Br)cc(Br)cc2c2cc(Br)ccc12 169338423 BKKHCLFZERZVHB-DEOSSOPVSA-N 586.206 8.216 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C\C=C/C=C\C=C/C=C\C=C/c1ccc(O)cc1 238789093 AOZBVYBGGHRXJX-FTNQCPRUSA-N 650.944 11.962 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 257546708 SVQBXFMDOMCWNO-YHIYCFTJSA-N 600.884 8.729 5 1 KKBF endogenous,in-man C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(Br)cc([N+](=O)[O-])c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586906908 GCLACBYIJDLCPO-HWGUUVDPSA-N 692.648 5.139 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c1 586930226 ICKYSQDQUOBDQT-UHFFFAOYSA-N 514.655 5.347 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc4c3CCOC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587032500 XDCPMVQQCNUNNW-UHFFFAOYSA-N 510.527 5.646 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587046978 QNEYPZBXZDQGDI-PMERELPUSA-N 612.557 9.564 5 1 KKBF O=[N+]([O-])c1cc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c2cc1F 587113438 SIEJVPDGIFEWEB-UHFFFAOYSA-N 593.360 6.932 5 1 KKBF O=[N+]([O-])c1cccc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587125029 ZXZWNSGXYHIWFI-YWEYNIOJSA-N 555.310 7.518 5 1 KKBF O=[N+]([O-])c1ccc(F)cc1OCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587158762 IEMVZKARCVUWNO-UHFFFAOYSA-N 510.425 5.009 5 1 KKBF Cc1ccc(Oc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c3ccccc3n2C)c([N+](=O)[O-])c1 587575338 JIFNZFGNKGHRCW-WNJJXGMVSA-N 522.513 6.596 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)c(C)c3)c(C(=O)C(F)F)c2c1 587620029 OSRQCKCGZMFNQC-UHFFFAOYSA-N 529.521 5.617 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587743976 CFSMICBNKGUYMH-NPMABZOXSA-N 515.335 5.699 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753947 XFKQVSTXUVQPMG-ODXCJYRJSA-N 504.356 5.858 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933183 DGMIFZYXZKMMFC-XZPIICMSSA-O 887.257 14.133 5 1 KKBF endogenous,in-man COc1ccc2c(c1OC)[C@@]1(c3ccccc3CC[C@H]1c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674685 HTJZIWGDRDACOF-UVMMSNCQSA-N 602.609 7.303 5 1 KKBF C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035016 ZVEIRZVFEBVVOH-CXUYDDCUSA-N 580.040 6.929 5 1 KKBF Cc1cc([C@@]2(c3ccc(I)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963242937 YTKMWLJWXSZROP-WOGQQFDQSA-N 798.546 7.069 5 1 KKBF CCCCCCNC[C@H](O)COc1cc2oc3cc(OC[C@H](O)CNCCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772570471 KACPPBQZHJLFQZ-IOWSJCHKSA-N 724.980 7.497 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(-c2cc(-c3ccccc3F)c3cc(Cl)ccc3n2)cc1 1857552883 OVJRNPHPSXSOBY-UHFFFAOYSA-N 502.933 6.853 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)C[C@@H]3c3ccc(Cl)cc3)n2)cc1 1857569129 ZGKBXOQOOMHUEI-HHHXNRCGSA-N 546.052 6.564 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356615846 NBZANZVJRKXVBH-PQQNNWGCSA-N 552.887 11.433 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356629430 DKHPMPVMENETGL-RGULYWFUSA-N 552.887 11.599 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]2(O)C(C)(C)C[C@@H](OC(C)=O)C[C@@]2(C)O)C(C)(C)C1 2356671153 PIVVUNZKWKBKGV-CMIUHDISSA-N 686.974 9.855 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@@]1(C)O 2356778550 XSRJYLAAFZNEGM-BMIMKLFRSA-N 604.916 8.937 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C 2356784631 PJYHZSCGWKQKPK-SKXFTCKDSA-N 568.886 10.835 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080276 BBWPLWLHESPFRZ-GMAHTHKFSA-N 553.229 6.659 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4207303 BVFLYXKEKYYIMP-LADGPHEKSA-N 574.815 5.436 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)c1 29322801 UKWLWZDGCRIUHJ-HEHNFIMWSA-N 630.613 7.217 5 1 KKBF CCN(CC)c1ccc2c(-c3ccc(NC(=S)NCCCNCCCCNCCCN)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 49605619 UEGFPRSUFSBTTJ-UHFFFAOYSA-O 702.990 5.546 5 1 KKBF COc1cc2c(c3c1c(=O)c1c4ccc(Br)cc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 71341468 XQDABZHYTNJMJP-KAYWLYCHSA-N 568.420 5.323 5 1 KKBF O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2 100764562 IRWZLCPCRDRYIO-XMMPIXPASA-N 524.595 5.255 5 1 KKBF CC1=CC=CC(C)(C)/C1=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)=CC=CC1(C)C 102191980 PWZXLDMNUZDPKS-VDISQYCASA-N 530.840 11.934 5 1 KKBF CCn1cc[n+](CC)c1-c1c2nc(c(-c3n(CC)cc[n+]3CC)c3ccc([nH]3)c(-c3n(CC)cc[n+]3CC)c3ccc([nH]3)c(-c3n(CC)cc[n+]3CC)c3nc1C=C3)C=C2 162379659 BLFRNAAIGZNDLM-UHFFFAOYSA-O 803.076 7.839 5 1 KKBF investigational CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165368975 VPBUUHQAGNSKMO-UHFFFAOYSA-N 915.985 10.417 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@H]3S[C@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169355930 XVTUKPZGODDSDY-FLZKUKDASA-N 914.969 10.800 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@@H]%11[C@H]7%10)[C@@H]%12[C@@H]9%16)c48 253991783 RBQIUJLLUISZIU-GGTKPGOKSA-N 796.823 14.225 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(C)C 586922899 YMPYTTZUGXEHNM-BEOCUOOLSA-N 725.780 8.102 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587004044 UWGFXZVYRMAOBG-CLTKARDFSA-N 594.263 7.780 5 1 KKBF C[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174356 OSSWRIPDNGUMMT-WJOKGBTCSA-N 550.498 5.612 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587751965 OXHGSOPXXYTKLS-QTEAWJPNSA-N 606.496 5.100 5 1 KKBF COc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(OC)c1C 587786114 CJBQYZULGKREBZ-UHFFFAOYSA-N 522.513 5.838 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc2c1oc(=O)c1ccccc12 587836528 ACBYKHGPODHMSQ-DJMFZYRRSA-N 510.403 6.373 5 1 KKBF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1COc1cccc([N+](=O)[O-])c1 962673343 HCVYAZCURAGOJU-WJOKGBTCSA-N 622.596 7.006 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cc3ccccc3c3ccccc23)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963065128 LBXYWMUQEGOHAR-FKRUJGIUSA-N 692.853 8.619 5 1 KKBF Cc1noc(C)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228993 GIDXYXNPTRFQRF-JYFHCDHNSA-N 600.540 5.163 5 1 KKBF Cc1sc2ncnc(SC[C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2c1C 963239342 QBJURQGKRJZWSN-OSPAZUARSA-N 727.777 7.098 5 1 KKBF O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1 1857575114 XQJHVUBVWCVCCW-UHFFFAOYSA-N 549.372 6.975 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)C(=O)C1(C)C 2356470226 TXBQIGALNSSQPS-DIPNUNPCSA-N 566.870 10.756 5 1 KKBF N=C(N)c1cccc(Cn2c(C(=O)NCc3ccc4ccc5cccc6ccc3c4c56)cc3c(O)cccc32)c1 13474335 UANADXVNPMYRQU-UHFFFAOYSA-N 522.608 6.507 5 1 KKBF CN(CCN(C)CCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O)CCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27520429 VFZBASYBHQKISE-UHFFFAOYSA-N 634.736 6.055 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 27873404 AUUYIMAUPAWBSG-YZAUKZACSA-N 516.831 8.256 5 1 KKBF Cc1oc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 82163914 MORMWLPKAGPHEM-UHFFFAOYSA-N 511.969 6.990 5 1 KKBF CCCCCCNC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4[nH]c(cc5nc6c2c(=O)n(CCCCCC)c(=O)c-6c5C)c(CC)c4C)c([C@@H](C)OCCCCC)c3C)[C@H]1C 95608306 WTJIJWPJJUABRL-URSHZUDISA-N 819.148 11.357 5 1 KKBF O=C(CCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 95615002 VBOMFWRCHBJIJN-FAKFVTDTSA-N 795.237 6.160 5 1 KKBF CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C(C)(C)O[C@H]2CC[C@@]1(C)O 150606138 WNRHZHQXEHXFQD-LACLKVMISA-N 625.847 7.795 5 1 KKBF Cc1c2ccccc2c([C@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 195498405 MSCQURKGRFNAES-AGSXMJPOSA-N 605.694 6.529 5 1 KKBF COc1c2c(c3c4c1CCNc4c(-c1c4c5c(cc6c(c5c5ccccc15)OCO6)CCN4)c1ccccc13)OCO2 238750047 BLYZSWKPVVYANJ-UHFFFAOYSA-N 554.602 7.368 5 1 KKBF CCc1c(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(CC)c(O)c8c(c1O)c2c(c34)c(c65)c78 238752991 LWISWOVRFIHNNH-UHFFFAOYSA-N 564.502 5.000 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587206170 VNIWGMGYJYNWQY-IHRXAKBLSA-N 631.733 5.891 5 1 KKBF COc1cc2c3c(c1)O[C@@H](c1c(C)c(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)n4ccccc14)[C@@H](C2)C3=O 587424399 ZWNLBPOAQBPIBS-CBZJRKILSA-N 502.910 5.538 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3O)c(=O)c3ccccc23)c(O)c1 587663395 CNICAZADJSTFTH-UHFFFAOYSA-N 530.581 5.478 5 1 KKBF CC(=O)c1cc([C@@]2(C(Cl)(Cl)Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]c1[N+](=O)[O-] 587685086 SCKOCNYNQAXDNK-VGDKGRGNSA-N 513.578 5.175 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587743826 BWFUMZYKTPOZET-MQNRADLISA-N 515.379 6.016 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)(C)CCC1 587818287 HMJBICQKLCRWFX-HZKYXFSVSA-N 630.730 11.700 5 1 KKBF CCCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653757074 GZMRFEIKRKYBNK-UHFFFAOYSA-N 692.982 9.460 5 1 KKBF COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccc(C)c([N+](=O)[O-])c1 653866623 MHIWEYWFIYAZMA-ORTIVYRPSA-N 595.601 5.175 5 1 KKBF Cc1oc(=O)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1[C@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21 961615580 PXEGBOOOTYBYEU-PMERELPUSA-N 586.442 5.841 5 1 KKBF CC[C@@]1(c2ccc3c(c2)CCCO3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212284 DBYPXZIZGOKMEK-RHBXAEEVSA-N 665.655 6.448 5 1 KKBF C[C@H](Sc1nc(O)c2ccccc2n1)C(=O)Nc1ccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963230894 JGCSJPUHXYLHRQ-JXCBAIKMSA-N 842.843 7.501 5 1 KKBF CCCCCCn1ccc([C@]2(c3cccc4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963233689 KFXSCVNPOBOIJU-FMZWIXTRSA-N 780.834 9.296 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC2 1857578744 DNBJXTARNBKGSJ-HEVIKAOCSA-N 744.670 6.069 5 1 KKBF O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1)N1CCCC1 27326279 UJMPIKROEUYDEU-HHHXNRCGSA-N 541.604 5.027 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCCNC2CCCCC2)cc1 27642803 YWMKSSMJJYFSNR-SMTCOIIISA-N 570.568 8.394 5 1 KKBF O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)CCC1CC2 72121209 OEMAFJPJPSVKLB-KDBJYSLQSA-O 667.871 7.112 5 1 KKBF O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc34)c2)c1 84653933 ZQSAATAMFMCMHN-UHFFFAOYSA-N 512.543 6.294 5 1 KKBF O=C(Nc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)Nc1cccc([N+](=O)[O-])c1 96167989 CCYBPKALWWCKDI-UHFFFAOYSA-N 504.524 5.832 5 1 KKBF CCC/C(=C\C(=O)OCC)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 103221567 CBJFZNHXNLLGJY-WYMLVPIESA-N 501.841 6.463 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105175938 NJGABHIDIRRRGS-GDYWIIFWSA-N 573.694 5.914 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105191229 LMZXDUSVNSIYNA-UHFFFAOYSA-N 534.428 7.761 5 1 KKBF C[C@H](Oc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O[C@@H](C)C(=O)O)Sc1cc(C(C)(C)C)cc(c1O)S2)C(=O)O 150574410 WCANSSIQRDCDQV-ZEQRLZLVSA-N 865.214 12.910 5 1 KKBF OCCOc1ccc(-c2c3nc(c(-c4ccc(OCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCO)cc4)c4nc(c(-c5ccc(OCCO)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150593592 BQLHKVZEPBPQOJ-UHFFFAOYSA-N 854.960 8.808 5 1 KKBF CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2COc2ccc(-c3c(C4CCCCC4)c4ccc5cc4n3CC(=O)NCC/C=C/CCNC5=O)cc2)CC1 169694362 JFTKGZRCDQJJDR-NSCUHMNNSA-N 768.937 6.121 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586886741 QGYCLGKSHFPEDC-OWCLPIDISA-N 506.514 5.484 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12 587118083 JOUQBCDJMPRPCU-UHFFFAOYSA-N 574.441 6.673 5 1 KKBF Cc1cc(N(C)Cc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)c([N+](=O)[O-])cc1F 587137373 XDNCRNLMVBKVDV-UHFFFAOYSA-N 503.943 5.009 5 1 KKBF O=C(O)c1ccc(F)c(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(F)c2)c1 587138114 AOSDBFQIICIXOW-UHFFFAOYSA-N 604.521 7.155 5 1 KKBF CC(C)CCOc1cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2cc1Br 587264593 NWRUKTSAPNSXNM-YUNKPMOVSA-N 522.356 5.101 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587722640 ZFYOMYGULWUNSL-SAHAZLINSA-N 503.299 5.624 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1[N+](=O)[O-] 587746748 LCSYAWPXAWZEQZ-BZQUYTCOSA-N 512.379 5.855 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C\C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O 587943443 BOBVOPNRICUJQY-VWEQDJQDSA-N 873.810 9.417 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccc(Br)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 653793849 GDZFFEYPLGBCSG-BVRKHOPBSA-N 598.497 7.979 5 1 KKBF O=C1c2ccccc2[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962927511 VWRSVKYOLAQZCC-RYWJPUDZSA-N 624.609 6.071 5 1 KKBF O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2[C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c([N+](=O)[O-])c1 962950911 FHATZQJFCLOGBK-XMMPIXPASA-N 608.367 6.817 5 1 KKBF CCn1ncc([C@]2(C(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963220003 UXQNWRNMCGLZLA-ZOYWYXQUSA-N 663.590 5.503 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(OCc3ccccc3)ccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241478 UEIOIUMUFKOECD-WEZIJMHWSA-N 688.649 6.532 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1ccc([N+](=O)[O-])cc1 1772649495 SLFXBCFXLGTZGO-UHFFFAOYSA-N 568.605 6.174 5 1 KKBF COc1cc(/C=C/C(=O)OCCN(C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857613306 HRGXUFIYSSEMJJ-ISLYRVAYSA-N 599.724 6.924 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356439997 JLFOTJPFBATTLK-SVNOZOSCSA-N 568.886 11.028 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1Br 770536 NSOLQMMQUQSWSS-AHWVRZQESA-N 584.423 5.181 5 1 KKBF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82134362 AVIMJALUSLHDEF-OPAMFIHVSA-N 513.520 5.991 5 1 KKBF COc1cc(O)c2c(OC)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5oc(C)cc(=O)c5c(OC)c4c3O)c2c1 85550996 LQQLPCZPXCJFRH-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF endogenous,in-man CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560118 GANPUNUVKLEDAZ-UOEGASQNSA-O 837.197 13.245 5 1 KKBF endogenous,in-man CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 85843739 SVQBXFMDOMCWNO-JCYBJEINSA-N 600.884 8.729 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298647 HXMKDDKWRMCIPU-MLVZTVGHSA-N 561.594 5.313 5 1 KKBF COCCOCCOC[C@H]1[C@@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%11c%12c9c9c%14c%15c(c9%21)c9c%17c%18c%19c9%20)[C@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169351725 PPWDJZIJJBUFKQ-ROZPWLQWSA-N 930.998 14.445 5 1 KKBF NC(=O)[C@@H](c1ccccc1)N1O[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 195478582 OJIUQUHZHQMTDD-BQEQVSEESA-N 562.025 5.720 5 1 KKBF CC(=O)Oc1cc2oc3c(CC=C(C)C)c4c(c(O)c3c(=O)c2c2c1OC(C)(C)C=C2)C=CC(C)(C)O4 238773530 DBAHSJIHFDAFRN-UHFFFAOYSA-N 502.563 6.454 5 1 KKBF COc1ccc2nc3ccc4ccn(CCCCCCCCCCn5ccc6ccc7nc8ccc(OC)cc8c7c6c5)cc4c3c2c1 377805971 NSHMTBLRMKVOLJ-UHFFFAOYSA-N 634.824 10.837 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)c(Br)cc2[nH]1 586948331 GXJKNRCRGCYLND-UHFFFAOYSA-N 566.231 5.772 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587034035 BSLLDEBWYMVGRY-UHFFFAOYSA-N 562.268 7.424 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CN(C)c4cc(C)c(F)cc4[N+](=O)[O-])[nH]c3cc21 587136039 ANRJHOGXYKIZCV-UHFFFAOYSA-N 652.591 5.974 5 1 KKBF COc1cccc(-c2c3c(nc4c2oc2ccccc24)-c2cc4ccc5cccc6ccc(c2CC3)c4c56)c1 587364784 CZZIOTQYAGCFQE-UHFFFAOYSA-N 501.585 9.320 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc([N+](=O)[O-])cc3Cl)c(=O)c3ccccc23)c(O)c1 587662341 IVBHVOFOURHDIU-UHFFFAOYSA-N 549.027 6.426 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3[nH]nc([N+](=O)[O-])c3Br)c(=O)c3ccccc23)c(O)c1 587662366 JRGDVCBKAGICMY-UHFFFAOYSA-N 583.443 5.258 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587724235 GHWBZGNZHFPJSC-XFNZEKPQSA-N 503.299 5.624 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)N1 587751190 LDMZFZVWTUDFIX-LSLLRBCWSA-N 567.411 5.838 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587866283 IRASXWYZHZAAOR-UHFFFAOYSA-N 566.945 6.319 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2cccc3ccccc23)(c2cn(CCCCCF)c3cc([N+](=O)[O-])ccc23)N1 963174179 FRCIBVKPEKLRJR-YDYNHKSESA-N 654.060 8.406 5 1 KKBF Cc1cccc2c1[C@H](c1c(Sc3ccc(Br)cc3)n(C)c3ccc([N+](=O)[O-])cc13)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862525 BBUZSPVZWAIYNR-KPURRNSFSA-N 666.594 8.035 5 1 KKBF CCN(CC)CCOc1ccc2cc3cc([N+](=O)[O-])c(OCCN(CC)CC)c(Cl)c3nc2c1Cl 29417046 AJPHNBYMFUVKJX-UHFFFAOYSA-N 523.461 6.044 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2 42806587 UYAFKDAZVPMESC-YBKGWWTBSA-N 603.593 6.702 5 1 KKBF COc1cccc(CNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC 104961369 WUGFOHOLUKRXBG-QFIPXVFZSA-N 592.699 5.084 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCc1ccccn1)OCc1ccccc1 104964979 LATWWEYWYCPKTF-RUZDIDTESA-N 617.684 5.094 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccc(OS(=O)(=O)c5cccc([N+](=O)[O-])c5)cc3)[C@H]3COC(=O)[C@]23Cl)OCO4)cc(OC)c1OC 150589235 MFKLFAYJQXXIOV-HFZAYPMRSA-N 740.139 5.671 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(F)(F)CC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165199530 VIMDJNXGWMDGPH-UHFFFAOYSA-N 912.888 9.813 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2cccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c2)CC1 165389153 SQABQOFYHVIGDY-UHFFFAOYSA-N 980.585 9.044 5 1 KKBF C[C@H](CC(=O)c1c(O)cccc1O)[C@H]1c2c3c4c(c(O)cc(O)c4c(=O)cc-3oc3cccc(O)c23)[C@@H]1C 238738459 VAEKBQWUOBSWFP-NSCUQIJASA-N 512.514 5.689 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238762890 XEWWHVLZQCXYQY-PKFYPIPYSA-N 887.219 13.896 5 1 KKBF Brc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@@+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253869909 IPKLOQHQTQMRCV-MPMQDWCUSA-N 924.822 9.222 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587046995 QYSCXQRLHPILLN-QHCPKHFHSA-N 575.424 7.305 5 1 KKBF COC(=O)c1cc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2cc1OC 587172336 FUSFAUHRCYCMLC-UHFFFAOYSA-N 768.777 7.791 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587198750 NAXNYGOFXAOSPI-RWYGWLOXSA-N 745.811 9.031 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587199623 KFAZCXZAVPINJT-QFIPXVFZSA-N 503.559 5.596 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328279 JBFQCUATGDIDNW-AHKZPQOWSA-N 504.901 5.978 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)cc1[N+](=O)[O-] 587335006 KIISSMMCONZRCP-OFSOJUDTSA-N 526.520 6.275 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1 587751444 MKNYTJVYVXCNFV-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF COc1cc2c(cc1OC)[C@@](C[C@H]1CC[C@@H](C(=O)O)C1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962693235 AUPOYRKOUVQJPN-YWSFSJNBSA-N 612.601 6.464 5 1 KKBF CSc1ccccc1[C@]1(c2ccc(CN3CCSCC3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217291 POCKEBQNZYWGEL-VVXVWDIVSA-N 818.930 8.032 5 1 KKBF COC(=O)c1nc(C)sc1[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225834 BIHLKSBMSPCQOV-VWLRAHFJSA-N 736.715 6.312 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](c2cccc(Br)c2)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381337 VMCJNDCDQKYAIE-ZGAWMTGXSA-N 705.561 7.704 5 1 KKBF C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@@]36[C@@H]2C[C@H]1[C@@H](C(=O)OC)N6c1ccccc14)[C@@]12CC[N@@+]3([O-])CCC[C@@]4(CC[C@@]51[C@H]4C)[C@@H]23 1772626845 PSDHEEDYXNTNPY-UCBHNOKASA-N 630.833 5.356 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356629429 DKHPMPVMENETGL-LJEWAXOPSA-N 552.887 11.599 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C 2356787271 ULGXMGDBVFOYRY-KESADLGGSA-N 570.902 10.627 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208591 FTFAROVABCLMOI-UPVQGACJSA-N 562.793 5.734 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O 25987286 RSROAIOJNNDQFH-UHFFFAOYSA-N 604.836 5.325 5 1 KKBF CC/N=c1/cc2oc3cc(NCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058995 JTHMJXRZRNOUPF-NDXAJSHMSA-N 546.668 5.819 5 1 KKBF O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccc2ccccc2c1 71315842 SNUBGTSSORCULQ-UHFFFAOYSA-N 501.426 6.668 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135433 XAWBNVWLBQSXFK-UXHICEINSA-N 503.603 5.366 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2)cc1OC 103181035 ZGIYJQVNAGUDPV-SANMLTNESA-N 611.636 7.568 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC 164116231 VLZYSVZGIDTVEZ-UHFFFAOYSA-N 663.605 7.470 5 1 KKBF CCCC[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@@H]3[C@@H](C[C@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(CCCC)CC7=CCO[C@@H]5[C@H]([C@@H]7C[C@H]36)[C@@H]14)C2 299809798 XMZYCWLNJUEJHA-OGZCTHBBSA-N 698.996 6.896 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010606 LVPKNGCXNBXREZ-ZIIBWEGUSA-N 505.956 5.101 5 1 KKBF COC(=O)[C@H](c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587363531 SUAUKCCOJOBVSQ-LXFBAYGMSA-N 556.571 5.991 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(I)cc3)c2c1 587620798 GPGOSBOQQXUTEG-UHFFFAOYSA-N 645.353 5.740 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587754650 ZQXNTKNENWAXPC-SHACYNPGSA-N 533.398 5.103 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1[C@H]1c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963073794 KXLAUQNCZMWWQG-ATUKEALCSA-N 817.744 8.299 5 1 KKBF Cc1cccc2c1[C@]1(c3ccccc3-c3ccc4sc5ccccc5c5ccc1c3c45)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963916101 RMUAITUQDDLMHO-KCIZENJTSA-N 611.763 9.425 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)[C@@](C)(O)C1 2356706417 DYTLPXMYTFXUBJ-NHEPPEJNSA-N 668.959 9.845 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 2481578 YAWLKVQPLXHJSZ-UHFFFAOYSA-N 551.983 5.959 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153522 NOSMFSSLFCUXIG-YTMVLYRLSA-N 561.635 5.716 5 1 KKBF COc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 26490374 ZCWJIRCDTQUXJH-UHFFFAOYSA-N 599.659 5.999 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174885 APVZFNHURKGMDI-UHFFFAOYSA-N 506.006 7.056 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 86007179 ZAYHYNGKERKFHJ-PIAODSGUSA-N 570.902 10.771 5 1 KKBF endogenous,in-man CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccccc2[N+](=O)[O-])C(C(=O)Nc2nc3ccccc3s2)=C(C)N1 96940471 GOUFYFHFZLVZCB-UHFFFAOYSA-N 582.667 6.326 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 100781548 QOXCNWZDKKXAOL-GJNOBFDOSA-N 636.914 6.879 5 1 KKBF endogenous,in-man COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3ccco3)c2cc1OC 105118932 PTBSIVXTWYHJEM-UHFFFAOYSA-N 562.627 5.092 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 105163387 UYETVSHNVKSJRI-WOLFRULKSA-N 539.677 5.050 5 1 KKBF O=C1CC[C@@H](C(O)(c2ccccc2)c2ccccc2)N1c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(N3C(=O)CC[C@H]3C(O)(c3ccccc3)c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2 150545384 NKQAMMLYFSGHBL-YQOHNZFASA-N 993.180 12.853 5 1 KKBF Cc1cc2nc(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)[nH]c2cc1[N+](=O)[O-] 586944280 JHEDJSYBAHCAGY-UHFFFAOYSA-N 549.008 6.371 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587053187 COLDCAOSMFTQGR-HNNXBMFYSA-N 535.704 5.913 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1 587204896 UOUWORVRMVRJML-MUUNZHRXSA-N 529.596 6.970 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc1[N+](=O)[O-])CC2=O 587473424 URLMNKKCCSAKGY-MUUNZHRXSA-N 525.602 5.191 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(OC(F)F)c(OC)c3)c2c1 587618791 VKOPZZAHAZJLTJ-UHFFFAOYSA-N 615.489 5.745 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C)s3)c2c1 587620019 OLALSYOPOZGZTB-UHFFFAOYSA-N 539.513 5.505 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2ccc(O)cc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 962574831 PWRXTFLEZNJMGG-IAPPQJPRSA-N 537.528 5.045 5 1 KKBF COc1ccc([C@@]2(C=C(SC)SC)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963024072 QOQVVHLEWLLOGZ-BFGHFXMOSA-N 593.774 6.654 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@]31CC(C)(C)CC2=C1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N2 963047831 QBMWRNMRVBNJAK-BZKUTMRRSA-N 582.104 7.499 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc(Cl)cc(Cl)c2)(c2ccc(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236670 MTIHRZVMUIFBAY-WOGQQFDQSA-N 762.505 8.346 5 1 KKBF C[C@@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963415333 LOLHSAKEOZQYOE-QVWWMRLHSA-N 615.564 7.302 5 1 KKBF COc1c(OCCCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857553277 DFUXTEBBAAQHCD-UHFFFAOYSA-N 550.648 7.157 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356625059 YLUSVJDFTAATNS-JRRZXSIDSA-N 600.884 8.970 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCO)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706648 OXQNPJQNWNPIKL-UHFFFAOYSA-N 510.806 10.574 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356814990 CNGRBDDCTFOAFH-UAMKLLMHSA-N 785.086 12.257 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 2483262 LQOFMZQMLDTRGD-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4216873 WTTYTWCODZGWEC-VPUSJEBWSA-N 543.617 5.002 5 1 KKBF CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@@H]4C[C@@H]([N+]5(C)CCCCC5)[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)C[C@H]1[N+]1(C)CCCCC1 8035308 GVEAYVLWDAFXET-KNBVZHLDSA-N 572.875 6.111 5 1 KKBF O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1)N1CCCC1 27326274 UJMPIKROEUYDEU-MHZLTWQESA-N 541.604 5.027 5 1 KKBF CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)O)cn3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21 40936295 PALFOWFKWLOCDM-UHFFFAOYSA-N 509.584 5.564 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82135958 AAGJIFPIWYAFPD-UHFFFAOYSA-N 529.563 6.437 5 1 KKBF COc1cc(O)c(Cc2ccc(O)cc2)c2c1-c1cc(-c3c(O)cc(OC)c4c3ccc3cc(O)ccc34)c(O)cc1CC2 85854125 NVEGZMSJPQXCSE-UHFFFAOYSA-N 586.640 7.562 5 1 KKBF biogenic,in-vitro COc1c(OCCCCn2cncn2)cc2oc3cc(OCCCCn4cncn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 95589121 NYWMFHYHLTVKCG-UHFFFAOYSA-N 656.784 6.579 5 1 KKBF O=C(/C=C/c1cccc(Cl)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103173777 JUXYIFRHTVDEDG-FQKQOIFNSA-N 519.344 6.382 5 1 KKBF CCOC(=O)/C=C(/OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])C(F)(F)F 103221562 BDILAIWRXGVFNP-CXUHLZMHSA-N 527.757 6.225 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCN(C)c3ccccc3)c2cc1OC 105119317 NNWICKDCEUFCFX-UHFFFAOYSA-N 601.708 5.424 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3nc(c4c(=O)n(CCC)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 150584558 UOHZSFNPKBKYEI-KMDNEMHUSA-N 721.943 8.774 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165326580 NDMKWZGHNVGKJI-UHFFFAOYSA-N 943.514 9.911 5 1 KKBF CC(=O)Nc1cc(C)c(-c2nnc3sc([CH-]c4cccc([N+](=O)[O-])c4)c(-c4cc(F)c(Cl)cc4Cl)n[n+]2-3)s1 169720168 UDZCVHOUMWMGBP-UHFFFAOYSA-N 589.461 6.265 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c12 586972536 HYJCFFSBUHLTNC-UHFFFAOYSA-N 544.474 7.501 5 1 KKBF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc6nc7ccccc7nc6cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587176863 HGMYMCRZXSZKKQ-GASCZTMLSA-N 566.616 5.023 5 1 KKBF Cc1cc2[nH]c([C@H](CC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587201323 XWIGITXOLONYTQ-WBCKFURZSA-N 741.848 9.200 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587697521 WKVQMJWJXOENCL-MYYSRTQBSA-N 503.799 6.593 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587748094 SGOCENLLBRJTJT-WNSKOXEYSA-N 549.441 5.177 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1[N+](=O)[O-] 587748182 SNHVNIYHCPNULI-DLUDVSRJSA-N 529.362 5.522 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587830266 CJGOLBPZVSEQBO-NSGKTMPSSA-N 702.579 9.961 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587845427 RBTOCHVVRHPOFG-QMTYFTJSSA-N 551.441 6.264 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1cc(OCCCC(=O)O)ccc1-4 962646325 ZLITWNCFUMJFMX-GKJFHVJBSA-N 820.942 9.711 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(CCCC1OCC(C)(C)CO1)c1ccc([N+](=O)[O-])cc1 962990638 RZTZSWLPAZPNJX-DHUJRADRSA-N 651.156 6.736 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(OCc3ccc(F)cc3)c(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237139 NPNDFPLOWCZEOB-AFPLUKJUSA-N 784.547 8.039 5 1 KKBF CN1C[C@H](c2ccccc2F)[C@@H]([C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1 963239409 QMSOTYUAIPFLSV-IXSHOQSMSA-N 793.204 7.851 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(Br)c(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242182 XBEORMKEQFZVJU-URXFXBBRSA-N 700.907 7.036 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1C(=O)c1ccccc1 963451760 WVWMTRQHHAFZDH-GMAHTHKFSA-N 509.440 5.336 5 1 KKBF COc1cc(CCCC(C)C)cc(OC(=O)C=CC=CC=CC=CC=CC=CC=Cc2cc(Cl)c(OC)c(Cl)c2)c1CCCCCCCCC(C)C 2356422583 DTYZVYDOJOETIY-UHFFFAOYSA-N 747.888 13.875 5 1 KKBF CC(C)=CC[C@@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356635261 UOGZNTWAFCMEMT-MVRBIKRMSA-N 707.140 14.104 5 1 KKBF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 103765571 NEKFFTDGRGZXKK-OZXSUGGESA-N 592.496 5.554 5 3 KKBF aggregator COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4080480 UPGIUNKZWCFLRK-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCOC)N1 26735766 CPNQDPLKZHXMSB-DHUJRADRSA-N 679.862 6.090 5 1 KKBF CCOc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(OCC)cc4)c-3c/c2=N\CC(C)C)cc1 27643675 DCXGBUAFZFXRFX-PJJLUWSFSA-N 506.650 7.228 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560668 HPXVUIIWTAPGLC-IBSYIIJISA-O 831.149 12.573 5 1 KKBF endogenous,in-man C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744674 KCYOZNARADAZIZ-LPEPXZGRSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H](CO)C5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165289095 VDNWSPDNQLUSPN-WBCKFURZSA-N 915.485 8.765 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165376242 JEQKKQNMXMYVJJ-UUWRZZSWSA-N 904.870 8.874 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169298663 NYQQCQUICGAJKY-XJCDWSMFSA-N 969.142 7.354 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(\C)CC/C=C(\C)CCC=C(C)C 238770478 BIWLELKAFXRPDE-RMOFKTKGSA-N 540.920 13.386 5 1 KKBF C[N@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 254103465 SCZOPTBMQBAZQB-AXRJLGSNSA-N 642.928 8.781 5 1 KKBF COCCOCCOC[C@@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 299811765 PPWDJZIJJBUFKQ-RZMXNTOSSA-N 930.998 14.445 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299818456 UNNYHGFSXOIDCD-SBKINGPDSA-O 786.899 5.577 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@H](O)c4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586901257 GLLOUKHEXZVTGG-OFVILXPXSA-N 504.498 5.414 5 1 KKBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c4ccccc4c4ccccc4c3[nH]2)C[C@@H](C)O1 586969709 ZNDDOIYLRXQFLO-RTBURBONSA-N 505.647 6.718 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587111279 DGTHOELCSJTACR-UHFFFAOYSA-N 784.570 9.166 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)N(C)Cc3cccc(Cl)c3)c2c1 587618092 NLLBGAPGZDAMKL-UHFFFAOYSA-N 543.001 5.120 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(OC)c(OC)c3)c2c1 587619236 DFQXFCIINHOJCR-UHFFFAOYSA-N 561.519 5.071 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744349 DHGHBRCLLGWGGU-SGANQWHYSA-N 513.363 5.499 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C 587867314 ZKJWPOMJBLTUII-UHFFFAOYSA-N 560.554 6.283 5 1 KKBF O=c1c2cc([N+](=O)[O-])ccc2n(CCOc2c3cc([N+](=O)[O-])ccc3nn2Cc2ccccc2)n1Cc1ccccc1 653709694 KJIAYJUOFHBPCP-UHFFFAOYSA-N 564.558 5.145 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@H](c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963189932 FYGCMHSSNFEDIC-WEZIJMHWSA-N 602.599 7.330 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963195232 YWSYLILCLZMUDM-DWEWYUIOSA-N 668.699 6.824 5 1 KKBF COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(OCc5ccccc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1 1772644860 CVIDUTALGWLMMX-RWYGWLOXSA-N 829.331 8.352 5 1 KKBF COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1857744927 SCXWGOGBADRNEV-RRPNLBNLSA-N 523.570 6.416 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356607197 DRILQCFARFNRTI-BHVANESWSA-N 550.871 11.641 5 1 KKBF O=C(NCC1CCN(c2ccncc2)CC1)c1cc(OCCc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 14953622 RBTVVDDJDJONEL-UHFFFAOYSA-N 529.424 5.565 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)C(C)(C)O2 44350688 VHNPERLDIHIMJB-UHZIDRDGSA-N 612.078 6.907 5 1 KKBF CC(C)C[C@H](Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1)C(=O)NCCCCc1ccccc1 82195873 HMFRGNYCRSRBAY-NRFANRHFSA-N 501.052 6.337 5 1 KKBF COc1cc(C[C@H](Cc2ccc3c(ccc4cc5ccccc5cc43)c2)C(=O)C[C@@H](O)[C@H](Cc2ccc(O)c(OC)c2)Cc2cnc[cH-]2)ccc1O 85632332 OSEPSPRXOFEPGF-COCJHVOVSA-N 692.832 8.512 5 1 KKBF biogenic,in-vitro CC(C)[C@@H]1Oc2cc(O)c3c(=O)c4cccc(Oc5ccc6c(=O)c7c(O)cc8c(c7n(C)c6c5O)C=CC(C)(C)O8)c4n(C)c3c2[C@H]1O 85742775 ZAUBLHAXDOQERL-AARKOHAPSA-N 662.695 6.241 5 1 KKBF O=[N+]([O-])c1ccc(Sc2nc3cc(Br)ccc3n2Cc2cc(-c3ccc(F)cc3)no2)c([N+](=O)[O-])c1 95589631 ANBLVSRASYAADO-UHFFFAOYSA-N 570.356 6.609 5 1 KKBF CC1(C)C[C@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)cc4nc3c2)C1 100829984 LOEIWKVNAZFMBP-MJDJUECESA-N 623.886 7.846 5 1 KKBF CCNC(=O)c1ccc(C(=C2C[C@@H]3CC[C@@H](C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 101017726 YHWLBBANJNPHID-DQEYMECFSA-N 515.566 5.265 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCCCc1ccc([125I])cc1 101415100 ZOAIEFWMQLYMTF-JSCIPDPJSA-O 636.633 8.915 5 1 KKBF CSc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 103171714 JNKMLTCHOMKUDP-DEOSSOPVSA-N 507.040 7.449 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)c4cccc(C)c4[N+](=O)[O-])C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105132522 GCTNRYXJXYKCOP-HXUWFJFHSA-N 610.593 5.503 5 1 KKBF COc1ccc(Cn2nnc3c(Oc4cc(N5CCN(CC6=C(c7ccc(Cl)cc7)CC(C)(C)CC6)CC5)ccc4C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)cccc32)cc1 165375405 KIHDMTJYVUSRFB-UHFFFAOYSA-N 989.596 9.585 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c6c6c8c8c%25c9c%11c%14c%25c9c%15c%18c%11c(c%23%19)c%24c6c8c%119)[C@H]5[C@H]%22c5c4c4c6c(c5-%21)[C@H]([C@@H]%20%17)[C@@]5(C[N+](C)(C)C[C@]%13%165)C6=C%12[C@@H]%10[C@H]42)[C@@]73C1 169364409 SWOPXYYGQCBEHG-UMUMUZKGSA-N 870.970 13.462 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(Cc%10ccc%11ccccc%11c%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@@H]([C@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@H]8C[C@H]%119 253680146 XNLNOPNZZFRERA-ZOUSJZHGSA-N 867.150 10.003 5 1 KKBF COCCO[C@@H](C)c1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5[C@@H](C)OCCOC)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C 253851664 JWUQJYSXLSHMTF-IZZNHLLZSA-N 714.860 7.971 5 1 KKBF CC(C)Cn1c(SCc2nc3c4ccccc4c4ccccc4c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965606 SWOMLJKQDAFPHM-UHFFFAOYSA-N 532.500 8.383 5 1 KKBF CCCCCOc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Br 587119057 UVQMJUGAEYYNOI-UHFFFAOYSA-N 552.351 6.733 5 1 KKBF CCN(Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1ccccc1)c1ccccc1C 587621609 WWCYNSXETXRHMK-UHFFFAOYSA-N 570.671 6.887 5 1 KKBF O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657112 VLUUQWWCXLZRNB-UHFFFAOYSA-N 528.558 7.902 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3OCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587663792 RETKFFCLOJIZGM-UHFFFAOYSA-N 620.706 7.351 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](CCC(=O)OC)[C@@H]3C 587808329 YIFHCMDRSQZZLQ-GWTIXSBTSA-N 762.768 9.991 5 1 KKBF CC(C)(C)C(=O)Nc1nc(Cl)ccc1[C@@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963009839 DSCJIQUCVAOYBR-XTEPFMGCSA-N 580.088 5.957 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCC[C@@H](c3ccc(Cl)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220719 IKVVVFGJCPKYKI-UWDJFYESSA-N 684.101 7.676 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(C(F)(F)F)cc2)(C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225650 ARLJRDYHYIYDRC-DWEWYUIOSA-N 731.680 8.312 5 1 KKBF COc1ccc(Cl)cc1NCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225850 BMQXXMXVOALJPN-QQLMSYFVSA-N 810.172 7.785 5 1 KKBF CCO[C@H]1CN(c2ccc(Nc3nc4c(-c5nc[nH]n5)cccc4c4cnccc34)c(Cl)c2)CCO1 1772575574 FJEJSMRARKSNEQ-HSZRJFAPSA-N 501.978 5.164 5 1 KKBF Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3ccc(C)c([N+](=O)[O-])c3)nc2c1 45366708 SGXALDWGNKFRQZ-UHFFFAOYSA-N 514.626 7.372 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 82182077 JTZMSVWTJVSQBY-NMBBPBTKSA-N 739.826 6.129 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558779 OHOPRJYYDQXYAR-VASAFESOSA-O 805.111 12.016 5 1 KKBF endogenous,in-man CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C 100735895 WZKNIMMWWQHMCG-STVYXZQWSA-N 552.887 11.673 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCOc2ccccc2)cc1OCc1ccccc1 104324445 HAAJURDVKCCUGA-UHFFFAOYSA-N 600.027 6.967 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)C1 105163350 JXAKPCIRWVPQKJ-JCUNRXBUSA-N 505.663 6.185 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360365 VWMQAEAFYYKUER-DEJSKHJOSA-O 822.932 6.422 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@]532)[C@@H]%11[C@H]7%10)[C@@H]%12[C@@H]9%16)c48 169364569 KHSILXMXIDDFSU-IMTFIDDZSA-N 823.849 14.206 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)cc3C2)cc1OC 253683439 BLZOWHPWNDULPJ-DHCFYSRPSA-N 791.083 8.672 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c([C@H](C)OCc1cccc(I)c1)c6C)C(C)=C5CCC(=O)OC)CC(=O)c4c3C 253994540 HZKMOZHLDUXZFR-WMVAVLGLSA-N 782.723 9.734 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 299818592 WXYXOLOYHINIBZ-IRWIZQOTSA-O 797.963 6.121 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c3c2)cc1 587054887 MUDICGCAACBXKN-HSZRJFAPSA-N 558.016 5.061 5 1 KKBF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccccc4C(=O)N4CCCC4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587431942 IHOPSUMZHSDKEQ-CCLHPLFOSA-N 500.507 5.120 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CSc3ccccc3)c2c1 587621613 XBEJEUAFRSYBGW-UHFFFAOYSA-N 563.632 6.984 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 587680375 ISMUXGHYUZXHHQ-POLOHXRISA-N 682.802 6.370 5 1 KKBF CCCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653764361 OZBPGIWIVPCANW-UHFFFAOYSA-N 692.982 9.460 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](CCNc2cccc([N+](=O)[O-])c2)(c2ccc(Br)cc2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963101935 XHMBMAKUDSVVKW-DUAROTRBSA-N 738.682 9.407 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187723 LTIJDBPZHDEDRL-MFACQUFMSA-N 621.045 7.394 5 1 KKBF CCS(=O)(=O)c1ccc(Cl)cc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242180 XAERAQUGDGNUSM-LITSAYRRSA-N 708.101 6.005 5 1 KKBF Cc1cccc2c1[C@](CCNc1ccc(Cl)c([N+](=O)[O-])c1)(c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903650 CRTKTNPYEYSMHC-XJFCNFDWSA-N 625.078 6.847 5 1 KKBF O=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)c1 1857594384 KUNAVDQISNIKKR-UHFFFAOYSA-N 612.642 6.531 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356735671 BILOSXOBCMTGNB-AFZRXKEVSA-N 624.815 5.657 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4080620 WYDXVLNHUORNCI-NOZRDPDXSA-N 528.392 5.751 5 1 KKBF O=[N+]([O-])c1ccc(-c2nnc3n2Nc2c(c(-c4ccc(Br)cc4)nn2-c2ccccc2)C=N3)cc1 66074297 LXNIUKRTXJUAFY-UHFFFAOYSA-N 527.342 5.408 5 1 KKBF CC(C)(N[C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccc([N+](=O)[O-])cc1 73220606 IKVCHAXHNNREHP-DMTNHVFBSA-N 568.143 5.831 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 95574286 DGLBLWLMXGLLNB-FFCVWOAGSA-N 782.723 9.734 5 1 KKBF O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 103170329 XTRYILDWOLFTMM-UHFFFAOYSA-N 531.878 5.466 5 1 KKBF CCCCCN(CCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc12 169338954 WRMMKCNFFZOEIS-AREMUKBSSA-N 535.364 8.234 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 238759253 WHWCUAVWFGAFTR-VAHIBMBZSA-N 620.750 7.599 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3C 238764804 UGODGDOTBQJGOQ-YQEOZDHVSA-N 859.209 13.630 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]34/C=C/C1=COC[C@H]2[C@@H]3Cc4c(n(C)c5ccc(OC)cc45)[C@H](C[C@@H]12)N3C 255222592 KGWJLSSPCMIMGI-OGJSBMQUSA-N 688.869 6.142 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C=C\C=C(/C)C(=O)O)C(C)(C)CCC1 255274327 VXXOVHMWTHQMEX-KABJFIJDSA-N 550.827 11.223 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Oc5c6ccccc6nc6ccccc56)CC[C@@H]4[C@@H]3CC[C@@H]21 299814737 UDGZRHHAXFNOBQ-KMFZKQMVSA-N 535.816 10.397 5 1 KKBF Nc1ccnc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587172400 HUGIDQNNEVLCTQ-UHFFFAOYSA-N 696.718 6.973 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc12 587271558 FPKNDVSKBJABGD-UHFFFAOYSA-N 536.441 7.341 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1 587573825 DGUWUWAFKIPZAX-BHBYDHKZSA-N 552.539 6.032 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(CN3CCN(c4cccc(Cl)c4)CC3)c2c1 587617405 FFPGOZOSDVTMTG-UHFFFAOYSA-N 711.038 7.291 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587843098 GSXSRSUDBJVGQR-JCQPUDPBSA-N 521.839 7.066 5 1 KKBF CCCCOc1ccc([N+](=O)[O-])cc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962677526 KBAZPOOJYLHEIP-MHZLTWQESA-N 558.553 6.598 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1c(Oc3ccc(C)cc3[N+](=O)[O-])n(C)c3ccccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680947 VHIGWLWMGYTWFG-YTTGMZPUSA-N 645.634 8.011 5 1 KKBF COc1cc([C@@H]2c3c(ccc(F)c3F)C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCc1ccccc1 963039383 NHGIHAWSLHKGPW-WECIHKQLSA-N 692.671 7.810 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C=C(c3ccccc3)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228513 SNUWZDRYNUNBCP-WHMAPKLYSA-N 633.613 6.542 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cccnc1-c1cccc([N+](=O)[O-])c1 963841766 RLYGSBWEIBSBSI-RLWLMLJZSA-N 503.555 5.691 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 1857767556 XEMOJWMLKKDCAO-DHUJRADRSA-N 728.868 7.526 5 1 KKBF C[C@@H]1c2c(O)cc(O)c3c(=O)cc4oc5cccc(O)c5c(c-4c23)[C@H]1[C@H](C)CC(=O)c1c(O)cccc1O 2356507405 VAEKBQWUOBSWFP-PSVOKBTDSA-N 512.514 5.689 5 1 KKBF CC(C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356520918 DCNLLBVWQNTIMR-TYHGNQNSSA-N 572.918 10.995 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356528801 IGABZIVJSNQMPZ-KDXMTYKHSA-N 538.904 12.852 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(CC)=C4C)cc3C 2356795860 MOOYIJURTOQEQD-UHFFFAOYSA-N 566.702 7.126 5 1 KKBF Cc1cc(C)n(CC(Cn2nc(C)cc2C)=C(/C(Cl)=C(/Cl)Nc2ccc([N+](=O)[O-])cc2)[N+](=O)[O-])n1 5596466 ZCRIECJIDMIEKT-LSDHQDQOSA-N 520.377 5.211 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 27202616 IEWMHZPNNRJVRZ-RUZDIDTESA-O 525.632 6.544 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccc(O)cc1 42920198 HXQKJNWKNVTFFU-MUUNZHRXSA-N 537.579 6.567 5 1 KKBF O=C1c2ccccc2C[C@]12[C@@H](c1ccc(Br)cc1)[C@@H]1CSCN1[C@@]21C(=O)Nc2ccc([N+](=O)[O-])cc21 66058779 VLBCTRAXTACNAL-ZCUSHOGSSA-N 562.445 5.102 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134649 YWKZPHFBWKVBFA-CYFREDJKSA-N 533.629 5.056 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560655 QVHMQRRJSLXEPV-IKGSXGQDSA-O 833.165 12.797 5 1 KKBF endogenous,in-man C[C@H]1CCCCN1CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC[C@@H]4C)cc3c(O)c2c1 95606616 AUEWEHMRNGTAAA-VXKWHMMOSA-N 531.701 5.500 5 1 KKBF COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 95911607 DFRROFUPJNRAIP-JWTJIYGZSA-N 666.987 12.415 5 1 KKBF O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c12 103291535 YFSOKKHBAJTOHR-UHFFFAOYSA-N 522.775 6.447 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190646 QFAHQAKVYYOZLC-JKDBKWGBSA-N 571.703 7.342 5 1 KKBF COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc1 150535812 UWFUZSFPBYAFQY-ABCIEOFXSA-N 933.536 7.824 5 1 KKBF COc1ccc2oc3c4c(cc(OC)c3c(=O)c2c1)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 150621664 FAZZBVWXPKVMGW-SHTGVZGESA-N 732.779 5.874 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(-c2ccncc2)cc1 165290470 UKKWZWXZPANFRX-UHFFFAOYSA-N 902.474 8.345 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)C[C@@H](O)CC(C)C)[C@@H]3C 169292270 SGQOVVBPYNIZEW-YADPIYOASA-N 903.218 12.039 5 1 KKBF O=C(O)CN1C[C@@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@H]6c8c(c-%14c(c4c85)[C@@H]2[C@H]%13%10)[C@@H]%15[C@@H]%18[C@@H]%206)[C@]73[C@@H]1C(=O)O 169718694 JGQCYTLLVMXXQL-LLUJJWFISA-N 873.838 11.967 5 1 KKBF in-vivo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c1cc(F)c(F)c(F)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587139092 VTBYBHZYVHBRIF-VWLOTQADSA-N 637.412 7.473 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CSc3cc(C)ccc3C)c(-c3ccccc3F)c2c1 587620199 RXGOQQDXMCMOEN-UHFFFAOYSA-N 591.686 7.601 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(Cn3ccnc3)c2c1 587621531 VIBPTJOBAHKANF-UHFFFAOYSA-N 517.567 5.106 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587723802 CIJUUTLHEGKBSW-SAHAZLINSA-N 503.299 5.624 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1 587866087 FFLMTEXCWXZBPE-UHFFFAOYSA-N 562.526 5.674 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962656267 ACJUPRHHVHQEJI-XZWHSSHBSA-N 533.625 5.389 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-] 962991957 WFRJYGSOEPPDSK-JGCGQSQUSA-N 631.081 6.600 5 1 KKBF COc1cc2cc(Cn3cc(COc4ccc(OCc5ccccc5)cc4)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772582498 QELOBPNFBVZKKM-UHFFFAOYSA-N 591.664 6.825 5 1 KKBF COc1ccc([C@H]2C3=C(COC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1OC 1772627954 ULUNBFASYOMSHM-HHHXNRCGSA-N 543.572 5.413 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 1857602635 WLKSSJPGAZIWQZ-NDEPHWFRSA-N 675.547 5.050 5 1 KKBF COc1cc2c(=Nc3ccccc3Cl)c([N+](=O)[O-])c[nH]c2cc1OCCCN(C)Cc1ccccc1 1857610664 XTCLJHQOYFEPIY-UHFFFAOYSA-N 506.990 5.871 5 1 KKBF O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1 1857752798 YWHNTADQXDSEAU-UHFFFAOYSA-N 514.393 5.520 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2ccccc2c1 1857768821 MZTDRYAEWMJXGC-BHVANESWSA-N 720.203 7.494 5 1 KKBF CN1C(=CC=C2CCCC(C=C[C@H]3N(C)c4ccc([N+](=O)[O-])cc4C3(C)C)=C2Cl)C(C)(C)c2cc([N+](=O)[O-])ccc21 2356828991 OUGGIVFEOZGEEO-MUUNZHRXSA-N 575.109 8.070 5 1 KKBF NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCCCCCC2)c([N+](=O)[O-])c1 38146258 ZSXXZCVGVUKEKX-RUZDIDTESA-N 573.532 6.789 5 3 KKBF Cc1oc2cc3sc4ccccc4c3c(-c3cc(I)c(O[C@H](Cc4ccccc4)C(=O)O)c(I)c3)c2c1C 95613365 HPFPSGLWBHMGHX-XMMPIXPASA-N 744.388 9.368 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190774 WLXXMZSHCPVGCL-KRWDZBQOSA-N 528.421 6.740 5 1 KKBF CC(=O)NCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105191365 YYFZHDFMUHPKKC-UHFFFAOYSA-N 529.409 5.697 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccccc4F)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198752 UMYKTIACNYAHGM-UHFFFAOYSA-N 527.581 6.645 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCCCCCCCC[C@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@@H]5[C@@H]4[C@@H]3[C@H]12)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627573 AJTQJZMZPBYEPZ-OXPDMMFJSA-O 801.167 10.792 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195495947 WJPRDRIKAUVCAO-LDPYBTFSSA-N 716.780 6.174 5 1 KKBF O=C(Nc1ccc(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1)c1ccc(Br)o1 587006783 BLYIWQRMCJDQGP-UHFFFAOYSA-N 520.137 5.432 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Cl)ncc(I)c4[nH]3)cc2)nc1C(F)(F)F 587119479 WUXIBWAEKXORHF-UHFFFAOYSA-N 548.650 5.055 5 1 KKBF Cc1cc(N(C)Cc2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c([N+](=O)[O-])cc1F 587137417 ZKONRXNCDNKNAD-UHFFFAOYSA-N 519.430 5.965 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587224210 QPKWPPQQQBIKRA-VWLOTQADSA-N 569.415 6.862 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2ccc(Oc3ncccc3[N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963035573 IMXVSCJUTLECMC-CZNDPXEESA-N 649.606 7.410 5 1 KKBF CCOC(=O)C(=Cc1cccn1C[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC 963228489 SEVIURRFMZMTEX-RXQWJGKGSA-N 830.803 6.724 5 1 KKBF O=[N+]([O-])c1ccccc1-c1nnc(-c2ccc(C(c3c[nH]c4ccc(Cl)cc34)c3c[nH]c4ccc(Cl)cc34)cc2)o1 1857637083 DXLAVZRHAIAGHF-UHFFFAOYSA-N 580.431 8.761 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCC=C(C)CO)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CO 2356632314 JEVVKJMRZMXFBT-UHFFFAOYSA-N 568.886 10.883 5 1 KKBF CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCCC1 72122885 FFKUDWZGTILHEV-SANMLTNESA-N 661.781 5.220 5 3 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)C1CCCCC1 96023032 JVNCTPPQBAQENR-AMAPPZPBSA-N 731.935 7.733 5 3 KKBF CCCCNC(=O)[C@@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158661020 FUQSKJIEXZAFLX-QPPIDDCLSA-N 760.933 5.485 5 3 KKBF CC[N@@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@]1(c3ccccc3)CC[C@H](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)c3ccccc31)C2 253951839 LIIILPIXOYWUHW-ZKHCABJKSA-N 600.844 6.256 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@H]2CCCC[C@@H]2O)cc1OCc1ccccc1 2483985 ZUSLBXUKTPDRJA-GMAHTHKFSA-N 587.585 5.266 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCCC[N+]34CCN(CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 49605978 CAMWFLSCCUYLDJ-UHFFFAOYSA-N 689.824 6.428 5 1 KKBF c1cc2cc3ccc4cc5ccc6ccc7cc8ccc9cc%10ccc1c1c2c2c3c4c3c5c6c7c4c8c9c(c%101)c2c34 64624950 QYQKNXGEKCVVCL-UHFFFAOYSA-N 520.590 12.181 5 1 KKBF in-vitro COC1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(NCC(F)F)nc3)cc2[N+](=O)[O-])CC1 165182243 OHZRAHVDCPGICN-UHFFFAOYSA-N 936.523 9.634 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253638017 KXGCELIBMVYEMX-REBGCDLCSA-N 793.055 7.900 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=CCC=5)C7)[C@@H]%10[C@@H]4[C@@]31C[N+](C)(C)C[C@]%12%151 253664577 GKXOHNJWRRFFIC-ABYWIZTLSA-N 857.028 11.788 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)C1=NCCCCCN=C3C=CN(CCCCCN2C=C1)c1ccc([N+](=O)[O-])cc13 377846050 BNSNNXCHOXOLEY-UHFFFAOYSA-N 514.586 5.803 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587107022 HCHUQQGKXTUVCZ-SANMLTNESA-N 651.439 8.075 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587692373 KIMDOJOFMKHTBG-YEBMWUKDSA-N 533.781 5.763 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587943372 YPUZCJBOKBEHIB-CNIBCPKSSA-N 918.848 6.591 5 1 KKBF COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OCc2cccnc2)c1 963219713 UGSFWYNXYGEDAN-AFPLUKJUSA-N 718.675 6.541 5 1 KKBF COc1ccc(-c2cc(C(F)(F)F)cnc2[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963226681 PBBYVRRWXMVTIV-PLGUFQJHSA-N 770.673 7.822 5 1 KKBF Cc1cc(C)cc([C@@]2([C@H]3CC[C@H](C(=O)O)CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239213 OMWDWVIASKOUFP-IUQBBKDHSA-N 735.746 7.220 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772806 AEVWCYQTHJXIHQ-WJOKGBTCSA-N 717.516 6.634 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857561002 SVOBPIZAYZLIJQ-NZXXESNDSA-N 679.535 5.340 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356448242 VQRDXSHBTRAWGW-JFERXDRGSA-N 610.923 10.315 5 1 KKBF C/C=C/c1ccc([C@H]2[C@@H](CN(CC(C)C)S(=O)(=O)c3ccccc3[N+](=O)[O-])N(C(=O)Nc3cccc(OC)c3)[C@H]2CO)cc1 203473759 RBNCWXIYQOYDQJ-FGDPJQQGSA-N 622.744 5.344 5 3 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043951 GSAYOCDPJBWFRT-VPUSJEBWSA-N 536.032 5.049 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@H](CCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 95606980 QITHTRJZTFUQEO-MHZLTWQESA-N 762.825 5.203 5 1 KKBF O=C(/C=C/c1cccc(Cl)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103173775 JUXYIFRHTVDEDG-PVBLUSGHSA-N 519.344 6.382 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)C 169641053 BYHCWZCUAQEZSJ-HARLFGEKSA-N 608.783 7.795 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(I)c1 253665784 FASPTDZVQZUADX-NZDJDPESSA-N 929.853 6.477 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057119 NUWJOEYXIZCILM-HVNZXBJASA-N 578.503 8.238 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587110438 WVNYEYBHSAIIQH-UHFFFAOYSA-N 676.525 9.342 5 1 KKBF CC(=O)N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(C)cc1 587217792 ZNUBPDLTJJXKIY-RUZDIDTESA-N 547.567 5.573 5 1 KKBF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587242013 LJKBMXNNDJSZOP-UHFFFAOYSA-N 561.594 6.887 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257293 FDGULMOEBAHWKI-DHMWWSMLSA-N 867.947 5.369 5 1 KKBF COc1cc2c3c(c1)O[C@@](COC(=O)c1cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c1)(c1ccc(C)cc1)[C@@H](C2)C3=O 587434475 WAXUAUHAJPRMTD-UBOZLPQGSA-N 623.574 5.572 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)Nc3ccccc3)c2c1 587620641 WGDUJFGKVLFNKM-UHFFFAOYSA-N 534.472 5.157 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)(C)CCC1 587818181 GMUAWVPMGDOBOX-SAJHGENVSA-N 630.730 11.700 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587937488 SHORNLFFUKXRAG-YBQCCVQYSA-N 902.830 5.114 5 1 KKBF O=C1c2ccccc2[C@@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962721750 WMRAZPYRLAUYIL-PPGPUPIYSA-N 576.653 6.477 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(F)c1 962990630 RXYZVKWXOJGONO-UMSFTDKQSA-N 633.072 6.905 5 1 KKBF CCOC(=O)c1ccccc1[C@@]1(c2ccccc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214870 ABTJQDIAZVXYNM-FRQQJOPASA-N 808.594 7.700 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(C3OCCO3)s2)(c2cc(Cl)ccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215214 BARJKRVADBYMPW-HTOJEEBVSA-N 804.617 8.175 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc3c(c2)CCO3)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215721 MXSFWQLOHWSGQT-OOOSNSGVSA-N 691.571 6.210 5 1 KKBF COc1ccc2c(c1)[C@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@H](N=O)C2 963231615 YFHWXDGDEAWELZ-HBVNVMGMSA-N 666.599 5.412 5 1 KKBF CN1CCc2c(Br)cccc2[C@]1(c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 963289902 RIMPFERCVBPFAL-QFIPXVFZSA-N 502.206 5.900 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963354393 XHSBSKJDGYXBRH-LFGICVIVSA-N 686.717 7.326 5 1 KKBF CC(=O)c1cc([C@@]2(C(Cl)(Cl)Cl)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)[nH]c1[N+](=O)[O-] 963420589 XJAKNBBZMVOSGF-DFBJGRDBSA-N 589.819 5.372 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ccc([N+](=O)[O-])cc3)c3cnc4ccccc4c3)nc(Cl)nc21 963915145 LTPCCKSFSBSBHP-YTTGMZPUSA-N 592.059 6.577 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356477223 YMNKXGQZDVGTFM-MYAUGXJRSA-N 600.884 8.970 5 1 KKBF CC(C)[C@@H]1Cc2c(c(O)c3c(=O)cc4oc5c6c(c(O)c7c(=O)cc8oc2c3c4c8c57)C(=O)O[C@@H](C(C)C)C6)C(=O)O1 2356782462 FHFVNJZHZNUJEP-IYBDPMFKSA-N 568.534 5.121 5 1 KKBF CO[C@H](C(N)=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 2356815223 HPDAHGRYYHSHHB-VWMWMKPNSA-N 919.901 5.567 5 1 KKBF C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 13524885 SBYVAVRWIPKIKQ-UHFFFAOYSA-N 513.702 7.153 5 1 KKBF COc1ccccc1CN(C)CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1 13603156 OXLXLTXSQKGWEV-UHFFFAOYSA-N 507.590 5.453 5 1 KKBF CC(C)c1cccc2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cccc(C(C)C)c6nc45)c3nc12 26403901 ARPKACLIKZOVQT-UHFFFAOYSA-N 639.844 8.208 5 1 KKBF C[C@H]1COc2c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 29128330 GOBKLWRPUGDESX-XDHUDOTRSA-N 593.011 5.265 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC[C@@H](O)C2(C)C)C(C)(C)CCC1 85882715 KOTBWDXNYNTNIY-FLCXWBGESA-N 552.887 11.577 5 1 KKBF COC(=O)/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C\C(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 86047518 DFRROFUPJNRAIP-ZNJYWFSWSA-N 666.987 12.415 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C[C@H](C)CCC2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1 198268014 GMIFARVLXYYPTL-BLWSHBTCSA-N 556.919 11.881 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NO[C@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 254048452 XVTUKPZGODDSDY-IHDJLRJBSA-N 914.969 10.800 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 255259585 PNUMJYSPLIEPOC-SLMCZLKPSA-N 715.028 9.399 5 1 KKBF CC(=O)N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(Br)cc1 586986705 ZVHBGEDMTUQLJR-DEOSSOPVSA-N 612.436 6.027 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C(\CCc3ccc(Cl)cc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587069132 FHEUPKWPXKYMDT-XQNSMLJCSA-N 613.069 8.672 5 1 KKBF Fc1ccccc1-c1nnc(SCc2nc3cc4nc5ccccc5nc4cc3[nH]2)n1-c1ccccc1 587152603 ASPYWWFSTZGFQV-UHFFFAOYSA-N 503.566 6.338 5 1 KKBF Cc1ccc(CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1N 587249747 FPPDKYSDQCKELX-UHFFFAOYSA-N 505.530 5.521 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2-c2cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587402814 CRODVEIODTWLPN-QLKFWGTOSA-N 635.675 9.033 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512914 PUMHBBYUBMVXIL-HAFIXEQPSA-N 525.557 5.632 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587675773 AXHWKVIXELOBMW-FATZIPQQSA-N 550.222 6.116 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587743511 DSNONSNBNJWMHC-BGJPBQGDSA-N 508.388 6.117 5 1 KKBF CON/C=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@@]1(C)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963014839 KAEBVDZDJTXGON-TXZOKZCBSA-N 642.543 6.030 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](c2ccc(CN3CCCC3)cc2)(c2cc(F)cc(F)c2)N1 963019318 MPCFEYNPGMLARK-OMBCEYFDSA-N 640.734 7.000 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2ccc(Oc3ncccc3[N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963035589 IMXVSCJUTLECMC-SAIUNTKASA-N 649.606 7.410 5 1 KKBF C[C@@]1(c2cc(N3CCSCC3)ccc2[N+](=O)[O-])c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963109770 ZIZWDNDQFXDDPQ-QARUCVQPSA-N 655.820 7.715 5 1 KKBF Cc1sc(N)c([C@]2(c3cccc(C(F)(F)F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963222522 KVCHJIZCXOGLDU-LUPQGNFSSA-N 774.730 8.040 5 1 KKBF COC(=O)[C@@]1(CC(=O)c2ccc(OC)cc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224808 MTWXBGCJOONFSO-VWLRAHFJSA-N 741.662 5.128 5 1 KKBF CC(C)n1ncc2c1CCC[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225852 BMXPLAIRHZYUQB-IPZQJPLYSA-N 653.648 5.826 5 1 KKBF Cc1ccc(C)c(CC[C@@]2(c3ccc(F)cc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963229006 GOUXDTPWALXKCP-PFZMGBJZSA-N 749.723 8.240 5 1 KKBF O=C(O)c1cc(-c2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)cc(C(F)(F)F)c1 963231788 YUJXTPYYGFUNOR-WEZIJMHWSA-N 769.641 7.942 5 1 KKBF CCCNCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27642461 QOKSCOFRXOKHCO-JJNGWGCYSA-N 530.503 7.471 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCCCC[N+]34CCN(CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 49918260 VBLRQIBVUKEFSO-UHFFFAOYSA-N 703.851 6.818 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@@H](O)C1 100823715 LMIFPRVTIOZTJN-ADKBIPQTSA-N 584.885 9.759 5 1 KKBF endogenous,in-man Cc1cccc(Nc2nc(SC(=S)Nc3ccccc3[N+](=O)[O-])nc(SC(=S)Nc3ccccc3[N+](=O)[O-])n2)c1 103291094 MBVUADAMSSCTBG-UHFFFAOYSA-N 610.728 6.718 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(OC(F)(F)F)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191056 BJLRKSKFKFDKHT-UHFFFAOYSA-N 609.586 7.370 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@H]%11[C@H]7%10)[C@@H]%12[C@H]9%16)c48 150580924 KHSILXMXIDDFSU-VFQHEWITSA-N 823.849 14.206 5 1 KKBF O=C(O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O 169308513 HRAKBXWULKBXSZ-UHFFFAOYSA-N 551.524 7.044 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 169372752 HPLAWPSJWDDMTO-HWUUJZMBSA-N 740.942 8.753 5 1 KKBF C[C@H]1CCCC[N@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3C)ccc1-2 253635800 CXZOGLKSWHZXDY-AGTGSPFFSA-P 546.756 5.593 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 253639063 VTTZSIFCKKPQTK-WPVYDPPMSA-N 725.116 8.715 5 1 KKBF CCc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@]1(C)C5=CC=C(C(=O)OC)[C@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCCC(=O)OC)[C@@H]3C 253692921 WSJDGHRQPZJNQV-BWXSNNERSA-N 780.875 6.272 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 586933105 JVIRHLUPVODJNI-GDLZYMKVSA-N 681.775 5.951 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587046668 JFMKPQZHWVTUOV-HSZRJFAPSA-N 591.879 7.819 5 1 KKBF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CC1 587091428 KMSCLGGDHAWMDO-UHFFFAOYSA-N 501.509 5.464 5 1 KKBF CC[C@@H](Oc1ccccc1F)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587156259 ROUBCGUQRKOTGI-XMMPIXPASA-N 524.504 6.514 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cnnc(O)c4[nH]3)c-2cc1F 587173324 YBOJWLMELYUGAW-UHFFFAOYSA-N 698.690 6.492 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1 587558552 WYYMJANFCIVRBM-RDGATRHJSA-N 514.456 5.782 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cccc1[N+](=O)[O-] 587577462 SETYCZKDMSZUIO-SVEHJYQDSA-N 510.502 5.738 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612436 VMQQYNDYJPRPSN-STBUXKTCSA-N 626.620 8.207 5 1 KKBF CCCc1c(-c2ccc(Br)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620162 QSAZGEYYGLZLFV-UHFFFAOYSA-N 562.417 6.407 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587692653 BKHWSFKTAABHJW-OIRASMEMSA-N 550.812 5.357 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587721352 PKRNYUPIJDXEAF-XUSGNXJCSA-N 516.333 5.899 5 1 KKBF COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@@]1(C)NCCc3cc4cccc(OC)c4nc31)=Cc1[nH]c(c(C)c1C(C)=O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2 963059809 UWZBBAUNWPUUHY-QSCHNALKSA-N 808.980 4.241 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@@H]3C 963094706 ZIRHSQCTSNSIAM-GQCNITSISA-N 982.194 12.177 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc3cc4ccccc4nc3s2)(c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231780 YOPWIGTVBVQLKJ-KLWPGCLOSA-N 799.217 9.177 5 1 KKBF CCCCNC[C@@H](O)COc1cc(OCc2cccc(C(F)(F)F)c2)c2c(=O)c3ccccc3oc2c1 1772599508 HWWPULZAZFSBOE-HXUWFJFHSA-N 515.528 5.673 5 1 KKBF O=C(Cc1ccccc1)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 1857559660 CGWGXAUPECOCBV-UHFFFAOYSA-N 550.540 6.801 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)C=C[C@@H]2[C@]34O)[C@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@@H]1O 2356355668 VEZYYKFJWUTUML-MNJHNJGSSA-N 845.002 5.615 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=C[C@@H](C(=O)O)C1(C)C 2356420483 CRGALRMPYMAATA-LHEWISCISA-N 576.865 11.469 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@@H](C)C(C)C)cc1OCc1ccccc1 2484408 LCCAZYYZWMILCI-SFHVURJKSA-N 550.011 6.932 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4274220 NUZKGVQTACEPHV-XZOQPEGZSA-N 526.848 6.928 5 1 KKBF COC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1 28470978 OEPMPIDWJBJGGC-UHFFFAOYSA-N 516.644 6.451 5 1 KKBF COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1 96934190 WCVXOFIOFSWNJN-HHHXNRCGSA-N 526.980 6.865 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 105198180 LJMLXDFVXRXJTG-RQSHQZPGSA-N 580.541 8.632 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn([C@H](Nc3ccc(S(=O)(=O)c4ccc(N[C@H](c5ccccc5)n5nc(-c6ccc([N+](=O)[O-])cc6)oc5=S)cc4)cc3)c3ccccc3)c(=S)o2)cc1 150522724 TWYCKFMHPBGSJL-UWXQCODUSA-N 870.951 10.026 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169298667 NYQQCQUICGAJKY-UCVJVYCBSA-N 969.142 7.354 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 169627196 PBXQPVMIRPCSMA-XVMAXHTASA-O 795.116 12.074 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@H]3S[C@@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 195480776 XVTUKPZGODDSDY-APTLFKDUSA-N 914.969 10.800 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586903156 NSHNKHFQJFEJJZ-IFVMJTORSA-N 783.022 11.785 5 1 KKBF CS(=O)(=O)c1cc(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc([N+](=O)[O-])c1Cl 586926411 PCOVDLROVXEXDD-UHFFFAOYSA-N 556.881 5.605 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587151419 HWCPNANMHZBBJK-ICSRJNTNSA-N 524.479 6.394 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(CC(=O)c2ccc(O)c(CCC)c2O1)C4)[C@@H](CCC(=O)OC)[C@@H]3C 587479821 CTGOUGVSPJBVPU-OVSKVOAYSA-N 724.902 9.831 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587576419 OMVNZCKBEPXGBY-LSYYVWMOSA-N 527.485 5.369 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587586217 JJSFIRKIDQSDQA-JKFKSLSTSA-N 998.095 8.395 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@H]3CCCCN3C)c3ccccc23)N1 587739017 SGNIPDBUBLWDRQ-XLUDOVTJSA-N 717.421 7.366 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587789040 BBACNARIUPMROQ-NKYRCRMTSA-N 800.677 9.400 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587847032 FLGDPRVMKKOPRP-QKFKETGDSA-N 519.392 5.094 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccccc1F)C1=C(COC1=O)N3 1772627804 KSGZMQDGOXMLAC-RUZDIDTESA-N 501.510 5.535 5 1 KKBF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4209223 TXQRWFKHRHBNJY-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF COc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1 45340371 GZLQYTGGAHHGRW-UHFFFAOYSA-N 509.363 5.896 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3cc(OC)cc(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163738 DTQKYJOQUQVJEX-UHFFFAOYSA-N 531.613 6.420 5 1 KKBF CC(C)(C)OC(=O)N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 95543765 NJWMRMQXQRIEMA-VYLPEIBTSA-N 754.718 8.961 5 1 KKBF C[N+](C)(Cc1ccc(F)cc1)Cc1cnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 95591156 VOCXVJMUXYUKFF-UHFFFAOYSA-N 756.865 9.058 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100784277 YMNKXGQZDVGTFM-PMUDJXHPSA-N 600.884 8.970 5 1 KKBF endogenous,in-man C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627590 JMNFRLGGMQMERG-RDJFNKCWSA-O 817.166 10.853 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 257684040 YLUSVJDFTAATNS-BODRBGAFSA-N 600.884 8.970 5 1 KKBF endogenous,in-man COc1ccc2nc3ccc4ccn(CCNCCCCCCNCCn5ccc6ccc7nc8ccc(OC)cc8c7c6c5)cc4c3c2c1 584905586 VJZICIMRPZDSEJ-UHFFFAOYSA-N 664.854 8.456 5 1 KKBF in-vitro O=C(NC1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237093 DQYVIKLXLMBFEJ-UHFFFAOYSA-N 585.573 5.430 5 1 KKBF O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4cc(OCc5ccccc5)c(Br)cc4[nH]3)c2)cc1 587273190 QNSUGYHEWRHXHV-UHFFFAOYSA-N 516.351 7.272 5 1 KKBF COc1cc2c(cc1OC)[C@](c1c[nH]c3ccc([N+](=O)[O-])cc13)(C1CCC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672633 KQMNGHPMGZFXOJ-PMERELPUSA-N 579.575 6.854 5 1 KKBF CC(C)c1ccc([C@@]2(c3cnc4ccccc4c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214122 KBGFIBRTMMEGLC-HQLCZOSHSA-N 750.764 8.433 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C[C@H]3C[C@@H]2[C@@H]2CCC[C@H]32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231006 JLVUOWVFSAYAAS-YQUFBXMYSA-N 625.634 6.120 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCC2OCCCO2)(c2ccc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236090 MGTLCFRYNXIBLW-GVICWXJLSA-N 745.741 7.409 5 1 KKBF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@]2(N1)c1ccccc1-c1cc([N+](=O)[O-])c3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 963689145 ZCEMDMNDZATPIP-QYFFLXGLSA-N 811.850 9.054 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCCCCN=c2c3c([nH]c4ccccc24)CCCC3)c2ccccc21 1857655910 DSHGUFMOWQBTEN-UHFFFAOYSA-N 527.716 7.765 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356556759 NYTQKXXVJXMQSW-TVVARFINSA-N 983.469 14.650 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C(C=C[C@]3(O)C(C)(C)C[C@H](O)C[C@]3(C)O)C(=O)O2)[C@](C)(O)C1 2356581211 OUSTUFWOJHCUGD-XGLPGFPFSA-N 648.837 6.162 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384663 SFTBITFMIRXEJU-JCGOJSMZSA-N 900.039 7.644 5 3 KKBF O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2482600 XTNBHFPWFZVLRK-UHFFFAOYSA-N 504.905 6.163 5 1 KKBF CC(=O)N1CCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 105190810 XCJSQJLRFOHNSA-UHFFFAOYSA-N 555.447 5.818 5 1 KKBF COc1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@@+]6(Cc7ccc(OC)c(OC)c7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1OC 253676299 OFHBGKCIXSZVLN-DUMDFZCKSA-N 889.150 8.096 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Br)c3)c(C(C)C)c2c1 587617616 GVCVIQPHUQHVRM-UHFFFAOYSA-N 544.427 6.438 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3ccc(C(F)(F)F)cc3)c2c1 587619218 CGMBYSWMDMFGKJ-UHFFFAOYSA-N 533.484 5.444 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 936069891 ZYYNEJWFGGVJQZ-FEEAZSTESA-N 893.168 6.525 5 1 KKBF in-vitro COc1ccc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1COc1ccc([N+](=O)[O-])cc1 962717794 VMDDRANWYXPVHV-DFUITMLUSA-N 748.783 7.389 5 1 KKBF C[C@]1(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008478 CWSRGRFFYGYQCK-FIPFOOKPSA-N 581.412 5.779 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(F)cc2F)(C2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222697 LOGUQDGNAWBQLS-ARPOTICCSA-N 685.636 7.181 5 1 KKBF COc1ccc(SC[C@@]2(c3c(C)nc4ccccn34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240900 SSJDZMINBPJVQQ-GCBNJDDTSA-N 787.807 7.470 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCC(C)C)cc1OCc1ccccc1 2484620 NZXRCVMPYBEXSD-UHFFFAOYSA-N 550.011 6.934 5 1 KKBF Fc1cccc(-c2c3nc(c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4ccc([nH]4)c(-c4cccc(F)c4)c4nc2C=C4)C=C3)c1 29224369 DOEPDUMCRVDMIR-UHFFFAOYSA-N 686.712 11.880 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc(CN3C[C@@H]4CC[C@@H](C3)N4Cc3ccnc(-c4ccc([N+](=O)[O-])cc4)c3)ccn2)cc1 100068058 FUTLWZGYIXQWAE-NSOVKSMOSA-N 536.592 5.476 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 100735905 DMASLKHVQRHNES-AIWKKJBSSA-N 552.887 11.577 5 1 KKBF CN(C)Cc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165240084 MSAOQUZODVOGFA-UHFFFAOYSA-N 853.442 8.049 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4[C@@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O 253752247 KONCPTJGCDAFCV-ACEXITHZSA-N 894.934 7.578 5 1 KKBF C/C=C/C[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(C/C=C/C)CC7=CCO[C@@H]5[C@H]([C@@H]7C[C@H]36)[C@@H]14)C2 299810183 MFAVIEVPUXJCNM-XFDPAHPKSA-N 694.964 6.448 5 1 KKBF CC[C@@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299839897 TYILJYSZTFNDDP-CLBZORGRSA-N 845.057 8.508 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995188 FVGKEXNSUGAMAA-UHFFFAOYSA-N 706.505 7.301 5 1 KKBF CC1=C(c2ccc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3c2)NNC(=O)C1 587037758 MXYAPLYAGFRVGG-UHFFFAOYSA-N 514.592 5.655 5 1 KKBF O=C(Nc1cccc(Cc2nc3c4cccnc4c4ncccc4c3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587243357 COBSBIHCUWGPOZ-UHFFFAOYSA-N 547.618 7.611 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cccc(Oc5ccc([N+](=O)[O-])cc5)c4)[nH]c3c2)cc1 587272199 PQPNHQPHNNZBQJ-UHFFFAOYSA-N 516.535 5.740 5 1 KKBF CN1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587340437 SVDSAHRTRSOWMD-JUKUECOXSA-N 568.604 6.920 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825422 DDNXJBSYVHTKBX-MRYOHDMESA-N 670.581 10.550 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc(Cl)c([N+](=O)[O-])c1)([C@@H]1C[C@H]1c1ccc3c(c1)OCO3)N(C)[C@@H](C)C2 962633059 JUAJIBYEPBSYDI-UYRKCCGXSA-N 537.012 5.918 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc([C@@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN34)o2)c(Br)c1 962635759 IUORGNGQOQBCAP-DFHRPNOPSA-N 530.422 6.454 5 1 KKBF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCC[C@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962703279 FZKXOAKXZUJSMR-MXXBPKCLSA-N 524.589 5.623 5 1 KKBF COc1ccc(NC2=C[C@@]3(CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214819 MNOSSANHHRKIMO-WOGQQFDQSA-N 692.681 6.853 5 1 KKBF CCOc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OCC 963241584 VZJZCAAUQIYSCC-JTSJOTPCSA-N 669.643 6.356 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)CC[C@@H]2[C@]34O)[C@@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@@H]1O 2356355405 UHOCDVOVYVFBGT-LSGYXYMDSA-N 847.018 5.839 5 1 KKBF CC(C)=C[C@@H]1C[C@@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1cc(O)c1c(=O)c3cccc(O)c3oc21 2356504796 FZZGQDIWKXCOQI-NNIOICJLSA-N 620.610 7.038 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356614508 XKZNJISAWCILGX-BAEGBANDSA-N 552.887 11.433 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)[C@]5(O)C(=O)CC[C@H]4C3(C)C 2356813790 BUOHIUAGHNHKFZ-JJVXONKQSA-N 546.671 6.724 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154254 YHFAOMKCOCWUFW-ZCYQVOJMSA-N 573.480 5.029 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4215139 ODYBSFAGSIQRCU-SAIJLIIMSA-N 501.555 5.642 5 1 KKBF COc1cc2c(oc3oc4c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c4c(=O)c32)c(CC=C(C)C)c1O 15206049 YXEFHDJSTWXKFZ-UHFFFAOYSA-N 518.606 7.344 5 1 KKBF biogenic CSC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 26493436 ORBDPRSLUJGCIO-UUWRZZSWSA-N 666.800 7.888 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 28868402 HRODBZCRGHWKQX-DEOSSOPVSA-N 546.624 5.459 5 1 KKBF CCC[C@](C)(c1ccc(OC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(OC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 72180059 AIGNPFSJUNPNBC-JGCGQSQUSA-N 583.597 7.368 5 1 KKBF C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)C1 82134517 OYWSXARSEYTPMH-IAGOWNOFSA-N 513.520 5.483 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCC[N+](C)(CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)Cc4c([N+](=O)[O-])ncn4C)c3nc12 82181688 BNCPKHNGRWSVSY-UHFFFAOYSA-O 725.834 5.725 5 1 KKBF CC(C)C[C@@H](NC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 84713051 NVWNISCZAGQTIT-OBPKHPNMSA-N 628.129 6.097 5 1 KKBF CC(C)(C)NC(=O)COC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95572174 GSQODJVWASBPPK-UHFFFAOYSA-N 771.921 11.395 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 105175720 LCHMNQQBUFUSRT-DFFQVNEFSA-N 539.677 5.050 5 1 KKBF COc1cc2c(c3oc4ccc(Br)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195434611 DMUQKSJFJCWSDW-QYKFXKNISA-N 781.649 6.628 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccccc3)CCCC2)c2cc(Cl)ccc21 209477259 JJEKUKMUVMYLJN-FQLXRVMXSA-N 500.062 5.947 5 1 KKBF COc1ccc(C[N+]2(C[C@@H]3c4ccccc4CCN3C(=O)[C@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 209477762 YHJATQTXAMPPPC-XZWHSSHBSA-N 530.088 5.955 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\c1ccc(O)cc1 238789091 AOZBVYBGGHRXJX-FFVZZOELSA-N 650.944 11.962 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Oc5c6ccccc6nc6ccccc56)CC[C@@H]4[C@H]3CC[C@H]21 299814736 UDGZRHHAXFNOBQ-GYFRCCNYSA-N 535.816 10.397 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1 299839962 UESKUWXHNZXCQX-JLLHUNCQSA-N 513.689 7.039 5 1 KKBF COc1ccc(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(F)c2)c(F)c1 587152584 QLYOFNDXVYIWRC-UHFFFAOYSA-N 590.538 7.466 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744460 BSMUNPCCZGLNLD-FEMHFTNPSA-N 742.689 8.368 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587748223 SUNYNCMUQYGDSC-QWXGXRTQSA-N 535.369 6.492 5 1 KKBF COc1ccc(C[C@H](C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 587926126 IPDDQNZWJKGSSB-INIZCTEOSA-N 550.567 6.208 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](c2ccc(CN3CCCC3)cc2)(c2cc(F)cc(F)c2)N1 963019316 MPCFEYNPGMLARK-DFUITMLUSA-N 640.734 7.000 5 1 KKBF C[C@]1(c2cc(N3CCSCC3)ccc2[N+](=O)[O-])c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963109815 ZIZWDNDQFXDDPQ-SLPFEWDZSA-N 655.820 7.715 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12 963156330 ZWEWMGALSNGOHT-IZVNATSUSA-N 550.633 5.640 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214733 MBWWVVPNHVRSPS-CUBQBAPOSA-N 670.543 5.195 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CSc2nnc(CN3c4ccccc4Sc4ccccc43)o2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216457 BTAHRRYQUIPJQV-QURCADOPSA-N 906.955 9.691 5 1 KKBF Cc1cc2c(cc1Cl)[C@]1(C=C(c3ccccc3C)O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218142 GDBIJOPAANXLNM-NYQVQDRLSA-N 760.155 8.416 5 1 KKBF CC(C)(C)OC(=O)N1CCN(CCOc2ccc([C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963221126 WKMSSJVAOOHXRN-NKTCMXKJSA-N 823.856 6.664 5 1 KKBF COC(=O)COc1ccc(Br)cc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225882 CARPUZGJTXVNDF-FREGXXQWSA-N 748.495 5.873 5 1 KKBF Nc1ccc2c(c1)CCCC[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236395 MIMRMGDCBRQPJC-WHMAPKLYSA-N 650.644 6.021 5 1 KKBF Cc1cc(-c2ccccc2)nc2oc3c(=O)n(C[C@@]4(c5ccccc5)c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)cnc3c12 963242843 YMGIMINYMJVMNT-XOCJQASRSA-N 870.831 8.239 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@]2(Cc3cccc([N+](=O)[O-])c3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963368139 PRWMDELCOHCZSC-AFPLUKJUSA-N 576.605 5.643 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(C=C3c4cccnc4-c4ncccc43)c(-c3ccc(Cl)cc3)n2)c([N+](=O)[O-])c1 1857584664 TTWOJILRUQPGIU-UHFFFAOYSA-N 522.908 6.368 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154296 JSSMROKKVHYFJZ-RSXGOPAZSA-N 589.523 5.318 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCCCCCCCC=C2CCCCCCCCCCCCCC2)CCCCC1 29134613 LSDFEHIGAORQFD-UHFFFAOYSA-O 584.887 10.663 5 1 KKBF Cc1cc(C)cc(-c2c(OCC[C@@H]3CCc4ccccc4N3)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1 29474908 ODWOJZHGPJBERQ-FQEVSTJZSA-N 503.986 6.569 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCc3ccccc3)c2cc1OC 105118891 JCKSIJKXXUDWCZ-UHFFFAOYSA-N 572.666 5.530 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@@H]1O 169296656 RQWOHGAQECLWCJ-HADKUBIJSA-N 596.852 8.905 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(\C)C(=O)N2)O4 169356200 WXYXOLOYHINIBZ-CUEZILEPSA-O 797.963 6.121 5 1 KKBF CC(/C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 257438853 HSOIPJLINDKQOV-VXTVCMDMSA-N 568.886 11.028 5 1 KKBF endogenous,in-man Nc1c([C@]2(c3ccc(Br)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587322922 IOEKYTFMQWGAPW-VAVYLYDRSA-N 589.373 6.833 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])cc1Cl 587544735 NPOYZIHZAQPDCE-LSYYVWMOSA-N 533.920 6.244 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587717281 KTQLQQLSLBAYER-MQNRADLISA-N 517.370 6.207 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943112 MDMIFYMRLZJVPJ-IOYAEBLWSA-N 918.848 6.805 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3c1ccc(C(=O)O)c3[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962668029 AXIUIALMQKXBFU-YTTGMZPUSA-N 632.547 5.864 5 1 KKBF C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963064553 BCMFWFZUIWISBJ-JPRJVELHSA-N 844.785 9.533 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCNc3c(Br)ccc(F)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214672 LUWBPOWERDYBOV-OGVWKLGRSA-N 719.476 6.430 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc3cccnc3cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222596 LBZJRODCJBXQRP-MFMCTBQISA-N 650.575 6.246 5 1 KKBF O=C(O)CCCCC[C@]1(c2ccccc2C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226744 PYUACSYKRFIAII-WLFXDIPCSA-N 763.678 7.767 5 1 KKBF CC[C@]1([C@@H]2C(=O)CC[C@@H](c3cccc(Oc4ccccc4)c3)C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230692 HMCDURPVIMDSIN-OXGUUGORSA-N 811.800 8.199 5 1 KKBF Nc1c([C@@]2(c3ccc([N+](=O)[O-])cc3)NCCc3ccc(O)cc32)oc2nc3c(c(-c4ccccc4Cl)c12)CCc1ccccc1-3 963328466 FZNYJYKPYIMLNF-BHVANESWSA-N 615.089 7.547 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(CCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccc4c(c3)OCO4)nc(Cl)nc21 963928822 OWFIBDAOXIPPCA-PSXMRANNSA-N 697.196 5.922 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356605066 RLLMPIRJCIILLC-LHEWISCISA-N 580.853 10.583 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)C(C)(C)O 2356681203 LGDWPFWIHIKTNI-CKIYMIOJSA-N 867.265 11.704 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(F)cc1 4213899 YQKYXSMIULWQAR-RPBOFIJWSA-N 501.555 5.124 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 4887165 DPFLYVRCWCMRIH-UFPZPJHESA-N 606.679 6.051 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 32822197 WKQNRCYKYCKESD-YVHLTTHBSA-O 518.652 5.320 5 1 KKBF endogenous,in-man Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3cccs3)C2)cc1 73273262 KJNSKKVIMVOSRG-DEOSSOPVSA-N 608.614 5.938 5 1 KKBF COc1ccc([C@@H]2CC3=NC(C)=C(C(=O)OCCc4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)C3=C(O)C2)cc1 103911798 ZQCMJSPNXFLGDN-HLADLETHSA-N 538.600 6.591 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N+]12CC[C@@]34c5ccccc5N5[C@H]6OCC=C7C[N+]8(CCCN9C(=O)c%10ccccc%10C9=O)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@@H]6[C@H]7C[C@@H]%108 169352642 OTLPHMQIJSTWNB-ZZDDDPAESA-N 961.176 6.669 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C)C(C)(C)C[C@@H](O)C1 255211674 GBBGDXPINGJAMK-SPGRWTNASA-N 554.903 11.823 5 1 KKBF CCOC(=O)c1nc(Nc2cc(Oc3ccccc3I)cc([N+](=O)[O-])c2)c2ccccc2n1 299822249 IBDCORBDSNGWGQ-UHFFFAOYSA-N 556.316 5.855 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)C 586920152 LJGUSNPFHQQLOM-KQCXFYDMSA-N 680.783 8.194 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587106911 DHEVCLHRIDDPHN-PMERELPUSA-N 629.642 8.501 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C(F)(F)C1 587132863 WGKYZVPDTVKDLV-FQEVSTJZSA-N 577.540 5.815 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830498 CRHUJBGHBZHYSI-GSAPITJQSA-N 628.497 8.324 5 1 KKBF CCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653755876 CDSYMHQTVAFQLJ-UHFFFAOYSA-N 664.928 8.679 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@]12c1ccccc1-c1nc3ccc4c(=O)c5ccccc5c5nc6ccc2c1c6c3c45 962397736 LRYLZNWAOLKJBH-FAIXQHPJSA-N 610.742 8.209 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@](CCSc2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963101883 WSADNQLUIFRJTI-VYQNARHWSA-N 755.734 10.087 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185022 JZFUYBKPPHPSJU-HQAUOVNASA-N 648.063 6.177 5 1 KKBF COc1ccccc1[C@]1(c2cccc(C)c2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214651 KYJAQDSMCXXBRN-FRQQJOPASA-N 715.715 7.386 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CC[C@@H](c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963243032 YZFAVNNQWJIYMY-GZXADGOPSA-N 703.626 7.651 5 1 KKBF CCCC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 1857599741 CNCOHIJZFQGVPT-UHFFFAOYSA-N 502.496 6.358 5 1 KKBF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c5c(=O)c6cc7c(cc6c(=O)c5c5c(=O)c6cc8c(cc6c(=O)c5c4c(=O)c3cc12)C(=O)c1occ2c1[C@]8(C)CCC2)C(=O)c1occ2c1[C@@]7(C)CCC2 2356793202 KHPGHFDDGVWCQK-OYPWNDBPSA-N 948.936 8.420 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1O)c1ccc(-c2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3O)cc2)cc1 12403144 KXHJJGHETQKHMD-UHFFFAOYSA-N 514.450 5.086 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(C)(C)O2 44305059 ZJFYIRSMGLXGOM-DYZNQRIRSA-N 612.078 6.907 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149053 SFQZPUQKWVEHAP-UXHICEINSA-N 503.603 5.366 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c(O)c4c3OC)C(=O)C[C@@](C)(O)O5)c2c1 85546865 XQLGSHUQZMPBGG-YTTGMZPUSA-N 588.565 5.194 5 1 KKBF endogenous,in-man COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c2c(c3c(c1O)c(=O)c1cccc(O)c1n3C)C=CC(C)(C)O2 85561975 GSUYTELQWICLMF-JOCHJYFZSA-N 565.622 6.500 5 1 KKBF endogenous,in-man CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 85931484 RZEVGLVRLUDYEA-TWRVVRJMSA-N 600.884 8.970 5 1 KKBF in-man CCCCOCCOC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104962134 RJXQBVCZNOGVOQ-HSZRJFAPSA-N 543.667 5.110 5 1 KKBF CC(C)N1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165348440 WWMRKVILIDOUEB-UHFFFAOYSA-N 889.947 9.883 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](OP(=O)(O)O)CC1(C)C 169352241 JNVAOXRVXYBACB-JUUKCSAQSA-N 728.844 10.637 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169718690 PQRXHDGVJRPPSF-CZNDPXEESA-N 608.739 5.805 5 1 KKBF CC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)/C=C/CCCCC[C@H]1O[C@]2(CCCCCCCCCCCCCCOC[C@@H](N)COS(=O)(=O)O)CC[C@@H](O)[C@H]1O2 207156623 PYTQNHVKQSGBDY-AJPNCWMXSA-O 918.114 5.677 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238769008 CNGRBDDCTFOAFH-GGYCBMKXSA-N 785.086 12.257 5 1 KKBF CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@]21C 255208038 DUSHICSIWBCOHK-XUGSKQKESA-N 594.793 9.316 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587002057 JAHAMKUHDBUFJU-PTNGSMBKSA-N 570.490 9.416 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2Cl)cc1[N+](=O)[O-] 587540660 BHAVNWBMYKZZDF-UHSQPCAPSA-N 531.948 6.718 5 1 KKBF CCOC(=O)c1c(C[C@@H](O)/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621563 VUGUZZKSZBDUKV-MNUOXJLESA-N 750.805 7.911 5 1 KKBF CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(OC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c2c1 587643549 VDHODFHZNCJURS-FQEVSTJZSA-N 592.608 7.945 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587663749 OTPJIUIBRNXLHA-UHFFFAOYSA-N 529.597 6.164 5 1 KKBF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587752937 UQYVEQGXFUTIAL-HAWMADMCSA-N 508.391 6.431 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587962505 YEBSHZAGGWGJAY-UUQHCRCUSA-N 656.823 10.699 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2cccc([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962675902 PDDIUWSXGLGPDL-YTTGMZPUSA-N 628.644 7.087 5 1 KKBF COc1ccc([C@]2(Cc3ccccc3[N+](=O)[O-])c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1 963141445 OIKQFQYOJFKXRG-JGCGQSQUSA-N 553.615 5.388 5 1 KKBF COc1ccc([C@@]2(c3ccsc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212493 FRKLGIMFHLLCJG-RYWJPUDZSA-N 693.690 6.831 5 1 KKBF CC(=O)Oc1ccc([C@]2(c3c(F)cccc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963241480 UFONOOOETGDXPG-NXVGIJDASA-N 751.651 6.964 5 1 KKBF COCCOCCOC[C@@H]1N(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c=%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%11c%11c%10c%18c%20c%11c%10c%19c%14c%16c%10%12)[C@@H]2[C@@H]9[C@]713)[C@@H]4[C@@H]5%17)[C@H]68 1772603950 LTUQVUWJKFUJOU-BDLCFXMESA-N 915.963 13.920 5 1 KKBF COc1c(OCCCCCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857572134 UIEDJOXEFXSUAY-UHFFFAOYSA-N 522.594 6.377 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356579783 DWFSIGAGLBDXKW-NDOUMJCMSA-N 625.038 13.631 5 1 KKBF Cc1ccc(Cl)c2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6c(Cl)ccc(C)c6nc45)c3nc12 26469942 PNDCZUXYUGUOEJ-UHFFFAOYSA-N 652.626 7.885 5 1 KKBF C[N+]1(C)CCC([C@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c2ccc3cc(Cl)ccc3c2)CC1 26668369 KPBJOLQXCZOIDR-XIFFEERXSA-O 579.168 6.738 5 1 KKBF CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 26719207 IQQZEYOKQKUIOY-UHFFFAOYSA-N 651.667 6.820 5 1 KKBF C[C@@H]1CCCCN1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27636738 USQYTSWMROVFKA-UOBOHUDTSA-N 570.568 8.346 5 1 KKBF CC(=O)OCc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCCN2)c1 29465074 UXTIHNPTGAMTGF-LJQANCHMSA-N 513.978 5.452 5 1 KKBF COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 34621223 AQDIMYDOCNUYGY-FQLXRVMXSA-N 509.558 5.284 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 49614466 NMLLDSGALUOMAS-IOMGPJSDSA-O 642.560 5.167 5 1 KKBF O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 49938386 AEZJPJAVMUUMLW-LDNVYYCDSA-N 691.829 7.246 5 1 KKBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 103244259 HFFAWJMROYAOML-XCVCLJGOSA-N 525.392 5.516 5 1 KKBF CCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](C)OCC)c(C)c4CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c3C 253688050 BWYCLZGTNSUEGR-ACHIHNKUSA-N 795.086 6.864 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@H]3[C@@H](OC)C=C[C@@H]4[C@H]2C6)cc1OC 253738062 PHTSSJIUGXZGBZ-CXXXHRBUSA-N 869.153 8.355 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC[C@H](CC(C)=C(CO)CO)C2(C)C)C1(C)C 255269661 TVDRORHNCXFEQK-OBASKIAASA-N 719.151 14.106 5 1 KKBF C[N@@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261111461 IDKSCGSLZJPHGN-YMZAAHCZSA-N 614.874 8.001 5 1 KKBF O=C(Cc1ccc(Cl)cc1)c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587070498 HLCGGPHERRNOFX-UHFFFAOYSA-N 524.916 5.924 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587200150 CJSFYXXWRXACMP-LJAQVGFWSA-N 599.688 7.088 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(Br)c(Br)cc2[nH]1 587261839 DDTSDJLZKJOPJO-VIFPVBQESA-N 513.142 5.347 5 1 KKBF CN1CCCC[C@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587506110 NKTTXLYYLLCIDD-YUYWZBKDSA-N 675.567 7.426 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693867 KIVKVNUDCAWMFF-DAOPMYJZSA-N 540.216 7.006 5 1 KKBF C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc2c(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3oc2c1 653823869 WBTJNJAPZSOHBL-GXRSIYKFSA-N 534.653 5.283 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](c1cccc3ccccc13)(c1cn(CCCCCF)c3cc([N+](=O)[O-])ccc13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625317 HLABAGAGNQQPJK-LOGWAFOFSA-N 693.772 8.583 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3ccccc3CC[C@@H]1c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674679 HTJZIWGDRDACOF-LHXZUMEBSA-N 602.609 7.303 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795594 JPFKDRXYVSFSED-VWLOTQADSA-N 634.443 5.051 5 1 KKBF COc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(O)c4cccc(O)c4c4c(OC)cc(OC)cc34)cc1-2 1772649182 ALOLYPRPZCCYEC-UHFFFAOYSA-N 510.542 6.274 5 1 KKBF O=c1nc(N2CCC3(CCN(CCCc4ccc(F)cc4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857553001 HAJMSIARYCPCIL-UHFFFAOYSA-N 550.578 5.648 5 1 KKBF CC[C@H](C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@@H](OC)[C@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O 2356859702 SDUQIQZQDLXYQH-LUAAUXKCSA-N 934.912 6.557 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4211001 KFNRGVXOJLWPMR-IXCJQBJRSA-N 584.025 5.123 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215667 LDNMWUOYWCLBPR-JWQCQUIFSA-N 500.039 6.876 5 1 KKBF Cc1cc(C(=O)c2ccc(I)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O 29233584 KTTREQQHWVKCIG-UHFFFAOYSA-N 536.709 5.350 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560719 DCDPIPYHRHXSBN-CIQBLZRBSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc12 103174769 RNNBDAKCKQWNEE-HSZRJFAPSA-N 529.475 5.614 5 1 KKBF O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104967276 NAJSOJZVFSGCGT-QHCPKHFHSA-N 600.575 5.249 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NC[C@@H]3CCCO3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198369 AJZGBOMGNVAXFW-KRWDZBQOSA-N 528.421 6.740 5 1 KKBF O=c1cc(-c2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc2)oc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc(O)c12 150612288 LDXKSJWWEDPFAQ-UHFFFAOYSA-N 738.418 8.421 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CC[C@]34c5c6ccc(OC)c5O[C@H]3[C@@H](OC)C=C[C@H]4[C@H]2C6)cc1OC 161968702 PHTSSJIUGXZGBZ-KAOGMXHRSA-N 869.153 8.355 5 1 KKBF Cc1cc2cc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)ccc2[nH]1 165229679 OVTWVANWNIQEEJ-UHFFFAOYSA-N 880.512 9.241 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(C(F)(F)F)c3)cc2[N+](=O)[O-])CC1 165418990 JHBAMTIBWTZZMX-UHFFFAOYSA-N 895.445 9.470 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@]34CC[N+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 169710345 OTLPHMQIJSTWNB-ACBRGKOTSA-N 961.176 6.669 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169713977 ISZKYBBFFMQCLL-GADTUSCJSA-N 609.723 6.858 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169726425 PQRXHDGVJRPPSF-SAIUNTKASA-N 608.739 5.805 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195495943 WJPRDRIKAUVCAO-CAIGAPMQSA-N 716.780 6.174 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2cc1F 587125012 ZKVYGXXGKCOUFA-KTAJNNJTSA-N 573.300 7.657 5 1 KKBF O=C(Nc1cccc(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587241932 FWXFGJIXSBYWTD-UHFFFAOYSA-N 569.415 7.185 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)nc3cc21 587271508 DPAGCTOWCMRXTI-UHFFFAOYSA-N 669.602 7.349 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 587576884 QBWCURLICGZHBS-ABYGYWHVSA-N 505.486 5.856 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccncc3)c(-c3ccccc3)c2c1 587621266 SQYVWWZKIJBRRT-UHFFFAOYSA-N 500.536 5.615 5 1 KKBF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 962947968 KNKPDKGJJGQYHL-HZAQMHFWSA-N 532.641 5.796 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CC[C@@H](c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963243037 YZFAVNNQWJIYMY-IFMIBYRMSA-N 703.626 7.651 5 1 KKBF CCOc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963413391 GZOWQWNKWSAQGG-YZNIXAGQSA-N 701.486 7.179 5 1 KKBF CCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356707097 YQLYHOSTKBHJCE-MUOHIISHSA-N 953.264 7.937 5 1 KKBF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 3934443 UWLSILDTXDORJS-RPBOFIJWSA-N 556.040 5.224 5 1 KKBF C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 27076897 VZDSAOKYVZAMLP-UHFFFAOYSA-N 541.756 7.934 5 1 KKBF CN(CCCNC(=O)c1cc(Cl)cc2nc3ccccc3nc12)CCCNC(=O)c1cc(Cl)cc2nc3ccccc3nc12 28766861 IDRRUTLTKVESND-UHFFFAOYSA-N 626.548 6.058 5 1 KKBF CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)C2=O)CCCCC1 45358951 TWLXALMZQJPFFI-QNGOZBTKSA-N 515.613 5.402 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C\C1=C(C)CCCC1(C)C 62234671 HRQKOYFGHJYEFS-VIUXJOGUSA-N 536.888 12.772 5 1 KKBF C[C@@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)cc2)c2cc(N)c3ccccc3c21 73224392 QWNMGADVUKPBIT-RDOKFVIMSA-N 524.645 5.609 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148567 JKCCNFZDFDEIIZ-MSOLQXFVSA-N 527.547 6.333 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC4CCCC4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 82174101 OMFCIBFLGVWZPM-UHFFFAOYSA-N 503.584 6.214 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558580 PNFUIOJRSUFFPH-VYFLHTJVSA-O 835.181 13.021 5 1 KKBF endogenous,in-man O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(OCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)ccc12 96285553 LPFUNCKTPHEEPF-UHFFFAOYSA-N 647.776 6.684 5 1 KKBF CCCC[C@@]1(CCCCCCCCCCCCCO[P@]([O])(=O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O 101967624 BHVLPEDVVWCIJT-LJAQVGFWSA-N 562.773 7.865 5 1 KKBF COc1ccc(/C=C2\SC(=O)N(Cc3c4ccccc4nc4ccccc34)C2=O)cc1Br 103186643 AQGDYTXMPLSTTP-QRVIBDJDSA-N 505.393 6.396 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198598 SMQJBJAABNMZEL-ROUUACIJSA-N 531.638 6.342 5 1 KKBF CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)OCC[N+](C)(C)C)c(C(=O)NCCS(=O)(=O)O)c3C 150600380 WNLGPWWOZBMXIK-LXEIEBNOSA-O 822.018 5.682 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150627898 WXXGXGKLPUOTGJ-IMOUIAOFSA-N 720.743 6.005 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C\C=C/C=C(C)/C=C\C=C(C)\C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 169362469 OENHQHLEOONYIE-JYTPBIAISA-N 536.888 12.606 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 169636621 GUHDWRQBJQZYHJ-GRWUXWIESA-N 955.415 13.870 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)CCC1 169636643 WWXDXMCAUBHMOT-FMJTZCAWSA-N 717.044 9.791 5 1 KKBF COc1cc2c(c3oc4ccccc4/c(=N\O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195436814 OMCVPGKULQGQIO-WDYUQBPTSA-N 717.768 5.795 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 206971729 SOGUXZBEONSYNB-LIGDEFGWSA-N 664.791 7.876 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)[C@@](O)(CC)[C@@]1(C)O 253636496 IXGZSAHNDPPSBQ-IISPCQLDSA-N 812.021 7.329 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C 255260346 QABFXOMOOYWZLZ-FLDFCEPFSA-N 536.888 12.318 5 1 KKBF O=C(O)c1cc2[nH]c(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587170141 JQTMGGSWVIHHAP-UHFFFAOYSA-N 627.631 6.513 5 1 KKBF Cc1c(I)cnn1[C@@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587181944 IXHKOMDDIKBMKU-ZDUSSCGKSA-N 606.376 5.564 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663730 OELBQYWLRCFCLB-UHFFFAOYSA-N 599.688 5.609 5 1 KKBF CCC[C@H](CC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782840 YKIPJTRFTRGJBN-GOSISDBHSA-N 514.420 6.595 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1 587859733 HOUYILRBTUNWBD-UHFFFAOYSA-N 516.337 6.333 5 1 KKBF Nc1c([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)oc2cc([N+](=O)[O-])ccc12 963207166 ZUNJEQTYVIATCO-XDHUDOTRSA-N 566.319 6.140 5 1 KKBF CC(C)C[C@]1(CC2OCCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215826 NDCKNYALWOIJNZ-UBOZLPQGSA-N 647.637 5.473 5 1 KKBF COc1ccc(-c2nc3ncccn3c2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242314 YARLYVYLSCVJJG-BHDXBOSCSA-N 728.674 6.277 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(Cl)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857591042 APKBVMRTSBQSAT-LIGDEFGWSA-N 699.236 8.529 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C=CCCC1(C)C 2356710682 OIYHGRLVZDLOET-PSXMRANNSA-N 522.861 12.072 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216727 GYTTYTXCULYAMJ-ZEQRLZLVSA-N 536.412 6.003 5 1 KKBF CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 26737487 KXBXDZYJMQUZDY-ZVBOOHQUSA-N 536.575 5.616 5 1 KKBF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCO/C(O)=C2\C(C)=NC(C)=C(C(=O)OC(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc([N+](=O)[O-])cc1 29306683 JLRNPSMEKJAHJA-MDGOIVNYSA-N 732.743 6.955 5 1 KKBF COc1ccc(SC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242568 QQQHBXRFOPXSPR-JCSVQPMVSA-N 502.589 5.411 5 1 KKBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccc(Cl)cc1 42852718 FHYOCIUGOCNVBT-UHFFFAOYSA-N 544.372 5.146 5 1 KKBF COc1ccccc1[C@@H]1CC(c2cc3ccccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 42963169 QNFDQLHXQHNSSW-NDEPHWFRSA-N 551.606 6.870 5 1 KKBF CCCO[C@H](C)C1=C(C)c2cc3nc(c4c(=O)n(CCC)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 49637506 YZVHRACDIMNFOF-NZJKTDFXSA-N 679.862 7.603 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85558728 HBJOLTVTFPGCMX-XXDURKHJSA-O 781.089 11.684 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 95661651 OFNSUWBAQRCHAV-ZFOACMAHSA-N 584.885 9.759 5 1 KKBF in-vitro COc1cc(/C=C/OC(=O)[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 150608714 QZENZUPUZLKGQA-TYESETPZSA-N 651.800 8.188 5 1 KKBF CN(C)C(=O)CCc1ccccc1Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1 165297791 MYKHIGRHKBIENV-UHFFFAOYSA-N 895.479 8.008 5 1 KKBF OC/C=C1\C[N+]2([C@@H]3C=CCCC3)CC[C@@]34c5ccccc5N5C=C6[C@H]7N(C=C([C@H]1C[C@@H]32)[C@H]54)c1ccccc1[C@]71CC[N+]2([C@@H]3C=CCCC3)C/C(=C/CO)[C@H]6C[C@@H]12 169356567 AETUVHCIHINIFK-DOVVMBRNSA-N 747.040 7.321 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6ccc(=O)[nH]c6cc5c4n3)cc12 220472865 WVPBVKDXGKLKCU-UHFFFAOYSA-N 609.639 5.304 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CC[C@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O)C(=O)O 238775110 LLMLROWZNRMKPX-ZXEDCLLOSA-N 639.797 6.966 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Br)c(O)c4[nH]3)c-2cc1F 587172722 LVFPREODFGPNMF-UHFFFAOYSA-N 775.610 8.464 5 1 KKBF CCCCCOc1cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2cc1Br 587269190 HXKNOUBPWCAZKZ-UHFFFAOYSA-N 515.408 5.822 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587326998 NXELICRHMAFCSY-GGXMVOPNSA-N 547.922 6.182 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1cc(OCCCC(=O)O)ccc1-4 587353467 ZLHCNSSESRIQLH-ZLFTZQHQSA-N 814.818 9.819 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCc1c(C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619932 MGZXKGKUCNSRTF-XQZPKBTBSA-N 659.771 9.812 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587841317 AEBKILRHZGHNHE-OZAJXLCCSA-N 531.403 5.743 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)c1ccc(C)c([N+](=O)[O-])c1 963001564 YZXQCPGPPKKXIX-NDEPHWFRSA-N 522.985 5.495 5 1 KKBF CC[C@H](C)COc1cc([N+](=O)[O-])c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963170087 HVFZPLNALQBIMP-DQLGPHAMSA-N 516.900 5.389 5 1 KKBF CCOC(=O)CCCC[C@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963195256 YWSYLILCLZMUDM-WOGQQFDQSA-N 668.699 6.824 5 1 KKBF COc1cc(C(Br)=CC=CC=CC=CC=CC=CC=CC=CC(=O)O)ccc1Br 2356635717 IFFKAWQPLQNATG-UHFFFAOYSA-N 518.245 7.172 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 4079798 ZWXQBWRNLKBJJH-AHKZPQOWSA-N 553.999 5.115 5 1 KKBF CCCN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28638430 NMOVOVWKUWAIJQ-RBILKICNSA-N 697.792 7.445 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393652 SVEUMCABKLHKAQ-DNQXCXABSA-N 536.654 6.835 5 1 KKBF COc1cc(CN2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)ccc1OCc1ccccc1[N+](=O)[O-] 44387296 FQUIJXBGUYGCSK-UHFFFAOYSA-N 582.661 5.021 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccccc3)C[C@H]2c2ccc([C@@H]3CC(c4ccccc4)=NN3C(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 49841171 UDWNQHVHTRBVSJ-ZPGRZCPFSA-N 726.844 8.599 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165210404 PCNIJOJMNDQAQX-YTTGMZPUSA-N 881.836 7.370 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296780 GBAHUAHFFQQBHD-KFHKEKOHSA-N 899.007 5.405 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255277470 WOTSVDYWYPZSJS-PCGPLEFVSA-N 580.806 6.506 5 1 KKBF C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@H](C)[C@H]5CCC(=O)O)[C@@H](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C 503950478 XACFZCRJEVBOKJ-CCSNXWMJSA-N 590.680 5.759 5 1 KKBF biogenic O=C(O)c1cc2nc(-c3ccc(C4CCC4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586879886 IRTKQEGKOSBEQU-UHFFFAOYSA-N 502.526 6.779 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(C)C 586923182 ZUAWKWFQVBVQQY-YTZIASJOSA-N 715.228 8.847 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c(OC)c1 587220357 QWCXOQCMTRNSAS-LDLOPFEMSA-N 713.794 8.884 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3cnccn3)c2c1 587621574 XQNVAKRAHNODSP-UHFFFAOYSA-N 501.524 5.010 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O 936069837 YNXUITAACINYQG-JGROUGLKSA-N 552.887 11.909 5 1 KKBF in-vitro COc1cc2c(cc1OC)[C@@](COc1ccc([N+](=O)[O-])cc1)(c1ccc(Br)cc1)N(C)[C@H](C)C2 962631432 RIPOTYQYAMCPKI-WGDIFIGCSA-N 527.415 5.574 5 1 KKBF COc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1COc1ccc([N+](=O)[O-])cc1 962717804 VMDDRANWYXPVHV-OMBCEYFDSA-N 748.783 7.389 5 1 KKBF O=[N+]([O-])c1cccc([C@@]2(CCSc3ccc(Br)cc3)c3c(F)cccc3C[C@H]3CCCN32)c1 963099711 JUXWJVCLFUNUFK-RLWLMLJZSA-N 527.459 6.943 5 1 KKBF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1857598643 TYPIJMUWBFWBOW-PCFMNPKBSA-N 666.812 7.886 5 1 KKBF COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c2c1[C@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)C(C)(C)[C@H](C)O4 2356434670 AHDPKXPJJKSIRA-TXULOHPCSA-N 606.668 6.194 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B@-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356799431 ULGBQQKIAPJCNO-GURJVBDMSA-N 853.665 10.888 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 2480659 UQSGESRYGDVMOR-UHFFFAOYSA-N 573.480 5.771 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209007 OCWZWGOHTZPGNG-JTHBVZDNSA-N 553.229 6.659 5 1 KKBF COC(=O)c1cc(C(=O)c2cc(C(=O)c3cc(NC(=O)CCn4c5ccccc5c5c6c(c7c8ccccc8[nH]c7c54)C(=O)NC6)cn3C)cn2C)cn1C 26717051 RPLXVENRWORMRX-UHFFFAOYSA-N 733.785 5.965 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)[C@@H]3C 95612627 NJFXWTJPKREUDT-SVEHJYQDSA-N 795.945 9.094 5 1 KKBF C[C@H]1CCCC[N@@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3C)ccc1-2 253635810 CXZOGLKSWHZXDY-ZKFJGPHPSA-P 546.756 5.593 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC)[C@H]4C)c(C)c3CC 257545268 SRYLBVVSGTUXQR-CZQDDWNMSA-N 622.722 6.307 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 299827815 ICDMIDKSZQHGHA-PYQAFRSLSA-N 683.934 6.558 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586996368 LNJKFGPQYASJIJ-HXUWFJFHSA-N 684.543 7.286 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c(F)cnc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587037644 LXCQJSCKDWEYRO-UHFFFAOYSA-N 502.350 6.196 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc(-c5cccc(F)c5C)cc([N+](=O)[O-])c4)[nH]c3cc21 587136443 HBXJVQMTBSIAJY-UHFFFAOYSA-N 685.620 7.671 5 1 KKBF Cc1c(Br)cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1C 587173075 UFFSJMWWPYPWPS-UHFFFAOYSA-N 787.665 9.376 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](Cc2nc3ccccc3[nH]2)(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587341280 YNFUWGZMVIWDEB-PXJZQJOASA-N 509.493 5.813 5 1 KKBF COC(=O)c1ccc(N2CCN(C[C@@]3(c4ccc(C)cc4)c4cc(OC)ccc4CCN3C(C)C)CC2)c([N+](=O)[O-])c1 962093015 OZVGKAHZWOIVQH-MGBGTMOVSA-N 572.706 5.031 5 1 KKBF COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(c1ccc3c(ccc4ccccc43)c1)N(C)[C@@H](C)C2 962645418 ZQGKONHOXNULQC-YRVHBCJASA-N 507.552 6.652 5 1 KKBF Cc1c([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 962955950 MNMCTPOSZWBPKW-DEOSSOPVSA-N 539.510 5.740 5 1 KKBF Cc1nn(-c2ccccc2)cc1[C@@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963006845 ASNCCFBNVBZPSG-IOWSJCHKSA-N 525.612 5.418 5 1 KKBF Cc1cccc(CC[C@@]2(c3cccc(C)c3C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963020763 NCWLYJOSRRUTAH-DFUITMLUSA-N 591.755 7.636 5 1 KKBF COc1ccc2c(c1OC)[C@](C)([C@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)N(C(=O)c1ccccc1N)CC2 963133278 AJQQWZGWARTADF-PBTUJPDXSA-N 578.665 6.235 5 1 KKBF C[C@@]1(CSc2nnc3c(n2)[nH]c2ccccc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218268 QPVKEIPAUMEZCB-HGGZLQRRSA-N 733.719 6.296 5 1 KKBF C[C@@]1(Cn2c(=O)c(Cc3ccc(F)cc3)c3nc(-c4ccccc4)cc(-c4ccccc4)n32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229271 UBBHLFDKNBETER-JDMIIECHSA-N 926.914 9.258 5 1 KKBF C[C@]1(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963415334 LOLHSAKEOZQYOE-UCGGBYDDSA-N 615.564 7.302 5 1 KKBF O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772593804 HVFCPAJZPFPRJF-CAOOACKPSA-N 637.139 6.223 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccccc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4 1857548823 GJIWZXNQODRJBE-LIGDEFGWSA-N 743.687 8.638 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857561004 SVOBPIZAYZLIJQ-PTDGJBAJSA-N 679.535 5.340 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCC(C)C)[C@H]3C 2356859062 SQMXFBMHMXRIDL-NMYPDDFASA-N 857.193 13.574 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2cc(OC)cc(OC)c2)cc1 774280 DYFGAWYZAATDQU-UHFFFAOYSA-N 537.956 5.569 5 1 KKBF c1ccc2c(c1)nc(-c1ccc(-c3nc4ccccc4c4nc5ccccc5n34)cc1)n1c3ccccc3nc21 42965932 IYABFQUGLUYBHO-UHFFFAOYSA-N 512.576 7.719 5 1 KKBF Cc1cc(NCCN2CCCCC2)c2ccc3c(ccc4c(NCCN5CCCCC5)cc(C)nc43)c2n1 71329738 HXVAFGJPYRYFAL-UHFFFAOYSA-N 510.730 6.349 5 1 KKBF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CS[C@@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 103211631 LZUFTPPXLNVEKX-HHHXNRCGSA-N 611.640 5.575 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 150563074 IOIXJEKOVJSZRM-DOHDZZFRSA-N 979.561 7.646 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165174422 PPUAEUXURVAHKO-UHFFFAOYSA-N 971.021 10.135 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(nccc5cc3OC)C2)OCO4)CC[N+]1(C)[O-] 205773550 IBCKZXBUVZLHNI-XRTOLJPQSA-N 604.659 7.254 5 1 KKBF CC[N+]1(CC)C[C@@]23C4=C5C6=C7[C@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c%16c%17c%18c%14c%14c9c%12c9c%12c%11c%11c%19c%20c%21c%22c%23c%24c%25c%21c%21c(c=%18c%14c9c%21c%20%12)[C@@H]%25[C@@H]%17[C@@]9(C1)C%16=C([C@@H]5[C@@H](C%23=C4[C@@H]([C@H]2[C@@H]%10%11)[C@H]%22%19)[C@H]%249)[C@@]61C[N+](C)(C)C[C@@]%151[C@H]%138)[C@H]73 253916566 NGNGGBPHDITQSP-KDDSBDPUSA-N 905.072 12.654 5 1 KKBF COc1ccc(-c2c3nc(c([C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]5OC(C)(C)O[C@H]54)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c([C@H]5O[C@@H]6OC(C)(C)O[C@@H]6[C@H]6OC(C)(C)O[C@H]65)c5ccc2[nH]5)C=C4)C=C3)cc1 299849664 POSPTHXFRGISBI-ZTYSIUSGSA-N 979.096 10.145 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586969414 RGVRZCSGHYGKSW-UHFFFAOYSA-N 581.606 7.168 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cccc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586997896 WLDOCVQNOLQEFG-NRFANRHFSA-N 597.469 6.926 5 1 KKBF O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587109762 UEPUSQLEJKQLNU-UHFFFAOYSA-N 560.440 6.229 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3c(Br)ccc(Br)c3[nH]2)CC1 587270298 UWECOEMOAQTJIY-UHFFFAOYSA-N 508.170 5.016 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587575301 IWQATHACHLJSID-SHQCIBLASA-N 513.458 5.582 5 1 KKBF CCOC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617840 KOFSJHXOTMPZME-UHFFFAOYSA-N 588.436 5.421 5 1 KKBF CCOc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1C 587778697 PNFCBFVICYNHIA-UHFFFAOYSA-N 506.514 6.219 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]([C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)C1 963012964 HOSXTHWBNOJQAI-UFDDTGEXSA-N 566.702 5.959 5 1 KKBF Cc1ccc(SCC[C@]2(c3cccc([N+](=O)[O-])c3)c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963189069 OFFWUPSUZARQAG-UVNLRBHVSA-N 660.748 8.183 5 1 KKBF Cc1ccc(Br)c2c1NC(=O)[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216583 BWQWPJLPLUNHGG-RBBQXQBVSA-N 715.469 5.736 5 1 KKBF Cc1cc2c(cc1Cl)[C@@]1(C=C(c3ccccc3C)O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218137 GDBIJOPAANXLNM-GCBNJDDTSA-N 760.155 8.416 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CSc2nnc(-c3n[nH]c4c3CCc3ccccc3-4)o2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231021 JRBCWCPZCGOSMI-MAZBPMTPSA-N 863.865 8.044 5 1 KKBF CCCCNC[C@@H](O)COc1cc(OCc2cccc(Cl)c2)c2c(=O)c3cccc(OC)c3oc2c1 1772577331 SNYMVBVMEZZCJI-HXUWFJFHSA-N 512.002 5.317 5 1 KKBF O=C(N[C@@H](c1cccc2c([N+](=O)[O-])cccc12)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 1857535725 RHEKSRLTBVMKLG-SSEXGKCCSA-N 568.522 8.024 5 1 KKBF Cc1ccc(-c2nc([C@H](c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1 1857744616 PATJPJDXWYOFPK-UMSFTDKQSA-N 561.645 9.051 5 1 KKBF CCC=CCC=CCC=CCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 2356366110 AIKZGXVWTMBRDR-HZQFSHEBSA-N 759.172 14.593 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4081059 VMRMFVUGESCZTB-IAPPQJPRSA-N 584.025 5.123 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6CC5)C(CCC(=O)O)=C4C)c(C)c3CC 13434868 RAFVUWWNPJAXEV-UHFFFAOYSA-N 520.677 7.729 5 1 KKBF CC1=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)OC(C)C 26969359 ARGBVTGOTDHPIJ-IUKMQXEJSA-N 552.653 5.693 5 1 KKBF CN(CCCNC(=O)c1cccc2nc3c(Cl)cccc3nc12)CCCNC(=O)c1cccc2nc3c(Cl)cccc3nc12 28766677 MXTDPJAFFVWDIJ-UHFFFAOYSA-N 626.548 6.058 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O 71341701 RXAFEHXGGJHXCH-YADQCLKUSA-N 510.678 5.479 5 1 KKBF COC(=O)N1C2=C(c3ccccc3[C@@H]1CC(=O)Nc1ccc3cc4ccccc4cc3c1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H](C)C2 72157047 IIOPJBRIEBXCDT-VEWYBFGQSA-N 635.720 7.702 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC 85563483 XAFPNZQFSGKDDB-WRSGPNQTSA-O 883.225 13.685 5 1 KKBF endogenous,in-man CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 85926038 WBXYNQBROQPCES-JWGHFLBVSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@@H](O)C1 100823718 LMIFPRVTIOZTJN-BXHNLVAUSA-N 584.885 9.759 5 1 KKBF endogenous,in-man COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@@H]3[C@@H]3[C@@H]4[C@@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 169347374 KUDVXUBNZGTBHL-BDMUQCADSA-N 718.799 5.641 5 1 KKBF CCN(CC)C(=O)Oc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 473144994 BBFQKXKCZMZTMH-UHFFFAOYSA-N 509.599 6.224 5 1 KKBF CC(C)=CCC[C@H](c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586899326 YFOPDRWYLRNBGD-SWPMEONQSA-N 652.718 10.174 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c(C)c1C 586951240 RSODSBQSFIUKDZ-UHFFFAOYSA-N 521.646 6.669 5 1 KKBF O=C1c2ccccc2-c2cc(-c3cc(C(=O)C(Cl)(Cl)Cl)[nH]c3[N+](=O)[O-])nc3ccc(O)c1c23 586985968 NPMMVLFLNRCCQH-UHFFFAOYSA-N 502.697 5.608 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586996449 NVVSZOAYQCCFOO-FQEVSTJZSA-N 615.459 7.065 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587171670 UFKXVHZAFBYKQG-UHFFFAOYSA-N 621.602 6.452 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccnc3)c(-c3ccccn3)c2c1 587621242 SLROQHJLBYPDAT-UHFFFAOYSA-N 501.524 5.010 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c(OC)c1 587748294 UHJGXNSSWWJWKP-OZAJXLCCSA-N 545.361 5.708 5 1 KKBF COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(c1ccc3c(ccc4ccccc43)c1)N(C)[C@@H](C)C2 962645414 ZQGKONHOXNULQC-RBSBEOHCSA-N 507.552 6.652 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 963154287 XRNNUQYDGCXXMZ-FXAWDEMLSA-N 615.671 6.056 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2c[nH]c(C(=O)C(Cl)(Cl)Cl)c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227511 QCKVPLFJWHCJCT-RHBXAEEVSA-N 809.974 7.781 5 1 KKBF CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(=Nc4ccccc4Cl)[nH]3)cc2)CC(C)(C)N1[O] 1857580056 NXUFRHVUTNXZQT-UHFFFAOYSA-N 539.016 5.044 5 1 KKBF CC(C)=CCc1c(O)c(CCC(C)(C)O)c(O)c2c(=O)c3c(oc12)oc1c2c(c(O)cc13)OC(C)(C)C=C2 15206037 GNZLRTYZJULUCG-UHFFFAOYSA-N 520.578 6.206 5 1 KKBF biogenic,in-vitro CC(C)N1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)N2CCN(C3(CNCc4ccc([N+](=O)[O-])cc4)CCCCC3)CC2)C1 28953986 SNYIAAKWONLIQQ-IHLOFXLRSA-N 582.189 5.309 5 1 KKBF O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 49605442 SGYONLPYJYWVDE-WUXMJOGZSA-N 548.471 5.441 5 1 KKBF Cc1ccc(C(=O)N(CCc2ccccc2)[C@H](C)c2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1[N+](=O)[O-] 49917646 YPTIYKXAFJSMND-HSZRJFAPSA-N 581.072 7.010 5 1 KKBF COc1ccc(-c2cc(Cn3c(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc4cc(OC)ccc43)on2)cc1 95589006 KBBPVIUJTRHTQE-UHFFFAOYSA-N 533.522 5.724 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2[N+](=O)[O-])cc1F 103218363 SPTVGSBUFKGQLB-QFIPXVFZSA-N 511.579 5.039 5 1 KKBF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2 169325141 ARDPIJOBFIVTLH-QTSARACOSA-N 919.044 10.128 5 1 KKBF C1=C[C@@H]([N+]23CC[C@@]45c6ccccc6N6[C@H]7OCC=C8C[N+]9([C@@H]%10C=CCCC%10)CC[C@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@@H](C[C@@H]43)[C@@H]%12[C@@H]65)[C@@H]%10[C@@H]7[C@@H]8C[C@H]%119)CCC1 169349097 WKNHOABWGWDQEH-HPYSWOOMSA-N 747.040 7.514 5 1 KKBF CC1=CC[C@H](C/C=C(\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CC[C@H](C/C=C(\C)CO)C1(C)C 255209510 FMUTWECJHLYSSS-IQEGEJGZSA-N 705.124 13.427 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)NCCN4C(=O)C[C@@H](SC[C@H](N)C(=O)O)C4=O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 473137662 ZBEBSAIWLXGEAT-MWOAGJRBSA-N 868.026 5.474 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1)C(C)C 586919628 GWXYQHJWXUBNPH-NXMKDTGCSA-N 737.882 9.382 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038993 WOTFZLUVURULAF-UHFFFAOYSA-N 506.918 7.571 5 1 KKBF COCCOc1ccc(-c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)cc1[N+](=O)[O-] 587264123 AZHDYKNWHKUZMI-UHFFFAOYSA-N 651.584 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)c(C)c3)c(C(=O)C(F)(F)F)c2c1 587617133 ASZXYGHHIKCVHD-UHFFFAOYSA-N 547.511 5.914 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(OC(F)(F)F)cc3[N+](=O)[O-])c2c1 587620183 RKEJHQMSHCORCZ-UHFFFAOYSA-N 566.470 5.668 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccccc1Cn1nc(C)c([N+](=O)[O-])c1C 587865522 AOTVZPDRWPOPPY-UHFFFAOYSA-N 513.476 5.426 5 1 KKBF COc1ccc([C@@H](c2ccccc2)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587936237 JWTLKGYJLKAGQI-JGCGQSQUSA-N 568.585 7.034 5 1 KKBF CC[C@]1(c2cc(C(=O)O)[nH]c2[N+](=O)[O-])c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962678615 RJYFTOTVTYBVKH-VWLOTQADSA-N 547.486 5.009 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1[C@@H]1c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963073820 KXLAUQNCZMWWQG-PGSXYRMZSA-N 817.744 8.299 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(C=C(Nc3ccccc3[N+](=O)[O-])CC(C)(C)C1)N(C(=O)c1ccccc1N)CC2 963142706 LAFWMTHRCCUOBA-HKBQPEDESA-N 542.636 5.904 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)ccc2c1oc(=O)c1ccccc12 963181301 MTVLTJPDCNBUMP-NWLZYPROSA-N 545.941 6.208 5 1 KKBF CSc1ccccc1[C@@]1(c2ccc(CN3CCSCC3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217284 POCKEBQNZYWGEL-BIMBCEMMSA-N 818.930 8.032 5 1 KKBF Cc1ccccc1[C@@]1(c2cccc(CN3CC=CC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219614 SYHADOWTURKTNL-VCRWUWJOSA-N 752.780 7.441 5 1 KKBF COc1cccc([C@@]2(c3cc(C)cc(C)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963226622 OVCPNJIHIBKAOO-ROUMXBAISA-N 715.715 7.386 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cn3cccc([N+](=O)[O-])c3n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369863 YLVZZLKKVLBTJS-XZWHSSHBSA-N 590.592 5.386 5 1 KKBF O=C(CCc1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772586268 NNNSNOXNCDVQGR-UHFFFAOYSA-N 604.710 5.489 5 1 KKBF CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 1772620188 HAQBZBGZZGHNNM-AJHZIAPWSA-N 602.544 5.969 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C 2356540767 JRDOTPFGWVUYGC-ROFDPPCZSA-N 604.916 8.361 5 1 KKBF CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc2c(c1)OCO2 13603147 QXXQOLMLJMLKRO-UHFFFAOYSA-N 521.573 5.173 5 1 KKBF COc1cc(CCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(OC)c3[nH]c12 26491141 UGFIRAHHCLOQDV-UHFFFAOYSA-N 595.696 6.033 5 1 KKBF CC1=C[C@](C)(O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 70454010 CANBHAKPOREUGC-ZDVNYKKDSA-N 598.912 10.005 5 1 KKBF biogenic,in-vitro Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 95550009 BISYOBNUAXREHS-UHFFFAOYSA-N 749.782 5.112 5 1 KKBF CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1 95607891 CYNDHXSGBQRQBF-UHFFFAOYSA-N 778.999 13.551 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c3c(c(C)c(C)c2O1)OCN(Cc1cccc([N+](=O)[O-])c1)C3 96906233 DOQXFRFDOVOVRI-SEHITZSRSA-N 586.817 9.847 5 1 KKBF O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5Cl)CC4)c(=O)c3c(-c3ccccc3)c12 96929814 UECFQLOWVUIEIO-UHFFFAOYSA-N 652.194 7.494 5 1 KKBF CN1CC[C@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 164456883 PJEZHRAQILPAFD-XIFFEERXSA-N 847.866 8.715 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 238762709 TXOKSKCKTYISQV-JKRAKALCSA-N 608.695 6.224 5 1 KKBF O=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 473122113 IQZNSAONJGCVBF-GDLZYMKVSA-N 588.882 8.763 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586932718 DLOMDGRKWBLJRS-LDLOPFEMSA-N 876.948 8.016 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12 587047118 BZSNOOIKNAFSKL-UITAMQMPSA-N 504.827 6.705 5 1 KKBF COc1cccc(-c2cc(-c3ccc(OCc4ccc(C)c([N+](=O)[O-])c4)c(Cl)c3)nc3c2oc2ccccc23)c1 587357701 KJVJOOBVDRWNMJ-UHFFFAOYSA-N 550.998 8.773 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 587576889 QBWCURLICGZHBS-VAVYLYDRSA-N 505.486 5.856 5 1 KKBF O=C(O)CC[C@@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602285 HPNLJFRKTHBWME-DITALETJSA-N 514.533 7.012 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611824 JXJSJNAXVXCMQX-OUTSHDOLSA-N 578.046 6.614 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587845126 MZJKFGRPLPAKCY-OZAJXLCCSA-N 531.403 5.743 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 587864262 ILCJFAWEJUTWET-UHFFFAOYSA-N 526.558 8.528 5 1 KKBF C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962479601 ZIDXMVFUBWOFAL-BYYXFNHRSA-N 641.680 7.093 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(c3ccc([N+](=O)[O-])cc3)c3cncc4ccccc34)c(O)c2C(=O)O1 962938411 WGHUNSZGWANZNB-CYNYHWJJSA-N 664.070 6.047 5 1 KKBF COc1ccc(C2=COc3cc(OC)ccc3[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212295 DCAHAEVUZSFNEV-GVICWXJLSA-N 757.708 7.163 5 1 KKBF C[C@]1(c2cn(Cc3ccc(Cl)nc3)c3ccccc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230356 XPERMBGRGOMIMT-QQLMSYFVSA-N 760.159 7.784 5 1 KKBF O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCCCCC2)cc1 1772640725 VNMKSRQUFMGNCT-UHFFFAOYSA-N 516.550 7.160 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356614105 HUWBPNLKFSPUNU-AMAPPZPBSA-N 568.886 10.547 5 1 KKBF CC(C=CC=C(C)CCC(=O)[C@]1(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC(=O)[C@]1(C)C[C@H](O)CC1(C)C 2356739358 UGCDJESIWOSLNA-HVPIWBAOSA-N 604.916 9.513 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158658800 CYNSVOGBVFVSMI-ZYBCLOSLSA-N 830.039 9.972 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@H](C)C(C)C)cc1OCc1ccccc1 2484302 CTYPKZYSUFTFDQ-GOSISDBHSA-N 559.575 6.007 5 1 KKBF Cc1cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(C)cc3cc4ccccc4nc23)c2nc3ccccc3cc2c1 26404566 QTSYNXQRTWPHNQ-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529615 PFTOPROBKUKIKJ-JQMWFGOGSA-N 531.696 7.407 5 1 KKBF COc1ccc(SC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242570 QQQHBXRFOPXSPR-BPPDEHEISA-N 502.589 5.411 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](O)[C@](C)(O)CCC=C(C)C 40164414 SAQBOLDBFLXXPW-NEZCEBQYSA-N 572.918 11.328 5 1 KKBF endogenous,in-man CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21 71318466 KAQNQZMFWQONGS-UHFFFAOYSA-N 507.427 5.293 5 1 KKBF COc1cc2c3c(c(-c4c5c6c(cc(OC)c(OC)c6c6ccccc46)CCN5C)c4ccccc4c3c1OC)N(C)CC2 85977090 ZKVMWEKXJVMXAE-UHFFFAOYSA-N 584.716 7.985 5 1 KKBF FC(F)(F)c1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 95577034 UUERVNKVRRGQQL-YQCHCMBFSA-N 515.539 6.367 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCOc2ccccc2)cc1OCc1ccccc1 104323648 JTULZQUGMNAAPN-UHFFFAOYSA-N 609.591 6.042 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cnn(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571893 AAECPRMIYCDXKI-PSXMRANNSA-N 851.499 8.968 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCN(C(CF)CF)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165146598 FOEKMVJQUBYWJQ-WJOKGBTCSA-N 927.903 8.370 5 1 KKBF COc1cc2c(oc(=O)c3c4oc([Si](C)(C)C)cc4cc(OC)c23)c2cccc(OCc3ccccc3)c12 195504708 QKKWAAGASGDMQR-UHFFFAOYSA-N 524.645 6.987 5 1 KKBF COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@H](Cc1cc5c(c(c1)Oc1ccc(cc1)C[C@@H]3[N+](C)([O-])CC2)OCO5)N(C)CC4 238769363 UERSZVVKLQEFBL-RPNVUEKUSA-N 638.717 6.592 5 1 KKBF CCCC[C@H]1[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@]68c9c5c4c(c-%14c9[C@H]%15[C@H]%18[C@@]%206C[N+](C)(C)[C@@H]8CCCC)[C@H]2[C@@H]%13%10)[C@]73C[N+]1(C)C 253673668 AGEJMTLSUFCHJY-ZKQRHEGRSA-N 983.186 15.719 5 1 KKBF Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON([C@H](C(N)=O)c4ccccc4)[C@H]3c3c4ccccc4c(Cl)c4ccccc34)C2=O)c1C 299814719 SXUMLEVGKFCHDK-BNAYGLTLSA-N 590.079 6.336 5 1 KKBF Cn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1cccc(OCCCCCCCCCCOc2cccc(-c3c4cc(N)ccc4c4ccc(=N)cc-4n3C)c2)c1 377819877 DAWKOMSECZQNCW-UHFFFAOYSA-N 769.006 10.916 5 1 KKBF CCc1cc(O)nc(SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)n1 586966235 BTBGXBBCAFMRIK-UHFFFAOYSA-N 540.557 5.195 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587180057 FKRDBHYMDPMKON-HNNXBMFYSA-N 972.879 7.392 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587201415 ZFJNCZVBINTUTR-VWLOTQADSA-N 727.773 9.357 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587235672 CREHHOSJGCQXPY-UHFFFAOYSA-N 545.039 7.603 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H](c3ccc(Cl)cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c2c1 587618061 NGZPNVHOPSMQRP-FQLXRVMXSA-N 646.077 6.397 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587857783 MZRQLQJDZTVWNR-RKFFSXRUSA-N 575.441 6.789 5 1 KKBF C[C@@]1(CCc2c[nH]c3cccc([N+](=O)[O-])c23)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962571640 IXRLEGLQXRLPJG-QTQRRKOQSA-N 602.647 6.580 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(c2ccc(F)cc2C[C@H]2CCCN21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963092747 AHVHLLHUFCGWFD-ZVWZEFTISA-N 753.919 9.341 5 1 KKBF COc1ccc2c(c1)C[C@]1(CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212333 DFHNOXUHHKIXAO-WHMAPKLYSA-N 651.628 5.862 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2c1 1857752244 PWAKJHDMEZZMIB-LDLOPFEMSA-N 659.255 9.408 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356388289 YZHIJCLHPFRXMT-NZCKGYRVSA-N 723.139 13.239 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@H](C)O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]3C 2356810560 AYSILXMTFTVUSA-ABUXDNIYSA-N 813.052 10.969 5 1 KKBF COC(O)=C1C(C)=NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 2356854028 IEQUDZMRAGKBCG-OZXSUGGESA-N 505.571 5.051 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4294899 BXZLIQJQFNBGAI-KAYWLYCHSA-N 543.617 5.002 5 1 KKBF COc1ccc(CN2C(=O)c3cc(OCc4ccccc4)cc4c3c2cc2cc(OC)c(OCc3ccccc3)c(OC)c24)cc1 27107116 CJXLFTQDNOGCNC-UHFFFAOYSA-N 611.694 8.337 5 1 KKBF COc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](Cn2cc(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)C(=O)O)c1 72118177 HPHMEXANQGVQSO-RYFRVZFTSA-N 539.633 5.040 5 1 KKBF C[C@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc([N+](=O)[O-])n3C)cc2)c2cc(N)c3ccccc3c21 73224393 QWNMGADVUKPBIT-WMJZSHNHSA-N 524.645 5.609 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2[N+](=O)[O-])cc1F 103218366 SPTVGSBUFKGQLB-JOCHJYFZSA-N 511.579 5.039 5 1 KKBF O=[N+]([O-])c1ccccc1C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 136780703 RDFDYVPGHYYWKB-UHFFFAOYSA-N 525.200 7.263 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)Cn5cc(F)c(=O)[nH]c5=O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150558392 ZRUHQXHUFTYHKN-QLKFWGTOSA-N 962.058 10.460 5 1 KKBF Cc1c(C(F)(F)F)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150571909 WETTTXSPVHKKQH-DIPNUNPCSA-N 932.535 10.900 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@H]1C2 199045105 ZJHGUDAOUWWULU-WDYNHAJCSA-N 672.745 7.713 5 1 KKBF CO[C@@H]1CC(=O)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%19)c%14c%20c%22c%15c%19c%23c5c(c68)c%19c%11c%12c%14%15)[C@]%2112)[C@@H]%18[C@@H]3[C@]1(C4)[C@H](OC)CC(=O)C[C@@]%171C(=C9C7)[C@H]%16[C@@H]%10%13 299812126 OEFCVEKORVVPTM-YWONZCRFSA-N 928.958 13.832 5 1 KKBF CC(C)Cn1c(SCc2nc3c4cccnc4c4ncccc4c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965100 KMUPKBIFRVKIJE-UHFFFAOYSA-N 534.476 7.173 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587003744 SLWUEIYGRLQHPF-NTMALXAHSA-N 501.340 6.628 5 1 KKBF COC(=O)c1cc(Br)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587172625 IRSOKOFSIDJKIL-UHFFFAOYSA-N 817.647 8.545 5 1 KKBF COc1cccc(-c2cc([C@@H](Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(C)=O)nc3c2oc2ccccc23)c1 587363191 RLOFMTIPECNEFZ-QFIPXVFZSA-N 511.490 6.388 5 1 KKBF COc1ccc2c(c1)CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962703388 CMVJSLJGTYKVPD-JABZAXQMSA-N 758.822 7.694 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(C(C)(F)F)cc1)C2 1772611876 YEHVCEFWELXCEG-ZAZQNRQLSA-N 580.736 6.393 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H](O)[C@@](C)(O)CCC=C(C)C 2356432478 BMVRDJXDSMPZGO-PVXQIPPMSA-N 570.902 11.104 5 1 KKBF CC(C)=CCC[C@H](C)CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC[C@@H](C)CCC=C(C)C 2356577860 VCBGPHCUVKXFAF-UWXQCODUSA-N 540.920 13.098 5 1 KKBF CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)ON1Cc1ccc(C(F)(F)F)cc1 95617414 OIGMALXQUJFSFP-LJTBLCAVSA-N 749.808 7.647 5 1 KKBF COc1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 169324149 CECAKDDCVJSYQL-DIHOFLSKSA-N 887.134 7.731 5 1 KKBF C1=C[C@@H]([N@+]23CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9([C@H]%10C=CCCC%10)CC[C@@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@H]43)[C@@H]%12[C@@H]65)[C@@H]%10[C@H]7[C@@H]8C[C@H]%119)CCC1 299809782 WKNHOABWGWDQEH-IMBFKNCRSA-N 747.040 7.514 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@@H]1N1CCCCC1 299872495 BGSZAXLLHYERSY-YCSOTCIGSA-N 557.840 5.966 5 1 KKBF COc1ccc2nc3ccc4ccn(CCN5CCC(CCCC6CCN(CCn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377365000 OAPSNAJHSNYHAG-UHFFFAOYSA-N 759.011 10.311 5 1 KKBF in-vitro Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc1-2 587037966 OLONGYNTTDCHSD-UHFFFAOYSA-N 646.693 6.822 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(Cl)c(Cl)n3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587084678 QMDXJWAQDJQESD-UHFFFAOYSA-N 518.312 6.214 5 1 KKBF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2N1 587122777 DJYCQDOTMLEJCP-MCFWBGNESA-N 575.503 6.016 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1 587142193 NDFJIWJVEKNSGM-BVZFJXPGSA-N 532.015 7.791 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2o1 587185084 PKSXHQYCEDNDQE-UHFFFAOYSA-N 621.027 6.101 5 1 KKBF Cc1cc2[nH]c(Cc3cccc(NC(=O)OCC4c5ccccc5-c5ccccc54)c3)nc2cc1[N+](=O)[O-] 587243387 FGQCNTXIMSSGLV-UHFFFAOYSA-N 504.546 6.731 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@]23CC(=O)c2cc(C)cc(N)c2O3)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587396076 WPZSPLBNYNLESE-WWGYOZIYSA-N 933.068 7.584 5 1 KKBF CCOC(=O)CCC[C@@]1(c2ccc(CC)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230181 WRLKPJKHUVKJAL-NXVGIJDASA-N 723.735 7.008 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356462792 FMUTWECJHLYSSS-JRTLPCBOSA-N 705.124 13.427 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCCN2CCCCC2)cc1 27638578 KBZKPZZHGMIHHJ-AWQADKOQSA-N 556.541 7.957 5 1 KKBF CC1=NC(C)=C(C(=O)O[C@@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 29204266 XICJUBHECCAKFW-GWAHEYJWSA-N 579.650 5.325 5 1 KKBF CSc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242454 TXUSMUFYBFYEOX-XSEFCNDZSA-N 502.589 5.411 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 72120630 MNBBPKYMQJNZPB-UHFFFAOYSA-N 657.674 7.284 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149308 QELIRIWDFQIDTD-UXHICEINSA-N 503.603 5.366 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 82159861 WACOGPNBKRWHJF-UHFFFAOYSA-N 516.001 6.022 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3cc(OC)ccc3OC)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163732 ASQILWNNYRZLDS-UHFFFAOYSA-N 531.613 6.420 5 1 KKBF CC1=CC[C@@H](C/C=C(\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO)C1(C)C 255209509 FMUTWECJHLYSSS-FVZJOXEASA-N 705.124 13.427 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]1CC[C@@H]1[C@H]2CC=C2C[C@@H](Oc3c4ccccc4nc4ccccc34)CC[C@@H]21 299814735 UDGZRHHAXFNOBQ-GIKJDSMASA-N 535.816 10.397 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c3cc(Br)ccc3n2)cc1 587000535 BZEXAPFIOQENHU-YRNVUSSQSA-N 572.466 8.206 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587046782 MCACENMSDYUEFC-JOCHJYFZSA-N 636.330 7.928 5 1 KKBF FC(F)(F)c1cc(-c2cccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2)cc(C(F)(F)F)c1 587111754 OTNGVWFXHGWHNI-UHFFFAOYSA-N 508.425 8.031 5 1 KKBF Cc1cc2[nH]c([C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc2cc1[N+](=O)[O-] 587225035 VGHGXLDBONGBFK-NDEPHWFRSA-N 504.546 6.408 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCc1c(C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619922 MGZXKGKUCNSRTF-JWDLLYTKSA-N 659.771 9.812 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CCCCCCCCCC[C@@H]2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963087687 BDSRLRNFPBAMGB-BQNIOCEISA-N 616.802 8.745 5 1 KKBF O=C(/C=C/c1cccc(Cl)c1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772599502 HNCYBOXDZDUUEO-CXUHLZMHSA-N 637.139 6.223 5 1 KKBF COC(=O)c1c(Cc2ccccc2[N+](=O)[O-])c(C)nn1-c1nc(-c2ccc(Cl)c(Cl)c2)c(SC(C)C)s1 1857643513 XDYUGVNSSGALFR-UHFFFAOYSA-N 577.515 7.397 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356748450 GYEGVAXVPNDOLO-QXUSSCGESA-N 584.885 9.518 5 1 KKBF O=C(NCc1cccc(Br)c1)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 72124417 PELMYSOLTOOJHY-HSZRJFAPSA-N 560.408 5.344 5 3 KKBF Cc1ccc(NC(=O)CSc2snnc2-c2ccc(Br)cc2Br)c([N+](=O)[O-])c1 49722799 WZDHLQOVIQVTRE-UHFFFAOYSA-N 544.250 5.678 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)cc1O 85994997 PZCRTZSRUGAIBP-UHFFFAOYSA-N 529.501 5.170 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC 96015897 GCAMFMBVIXVYSA-VGINLQLMSA-O 881.338 15.502 5 1 KKBF in-vitro,metabolite COc1ccc([C@@H]2CC3=NC(C)=C(C(=O)OCCc4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)C3=C(O)C2)cc1 103911802 ZQCMJSPNXFLGDN-AYWVHJORSA-N 538.600 6.591 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105197753 RBBGSXDQNIDNDR-UHFFFAOYSA-N 602.425 8.780 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4cc3c2)[nH]1)C(C)C 163829124 JPKWCAFEDISLAU-ZYADHFCISA-N 762.912 6.861 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169311803 NZCRJKRKKOLAOJ-AULZSNKWSA-N 785.891 6.158 5 1 KKBF in-man CCNC(=O)[C@@H]1C(COCCN)=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169716191 RMZQYYSAXZUYOD-ZEEKBPLESA-N 694.877 5.113 5 1 KKBF CC[C@@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)oc(=O)c-4c3C 195160455 NPJNBTMYAXCBCU-PLJVHANNSA-N 827.932 5.331 5 1 KKBF COc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1Cl 238753260 HTYHCNAGTOWFSZ-DHBDOPSGSA-N 739.481 13.777 5 1 KKBF COC(=O)CCc1c(C)c2cc3nc(cc4cc(C)c(cc5nc(cc1[nH]2)[C@@H](CCC(=O)OC)C5(C)C)[nH]4)C(C)=C3 238779098 ONTCVQNMUIRXCJ-XMMPIXPASA-N 554.691 6.612 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 253862629 GJZJMBWSUVESMY-KBEHXONZSA-N 993.588 7.841 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCC[N@+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 299806110 JJSKTTNIOYMAJG-TZTPEXNXSA-N 763.165 9.105 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O)C(C)(C)CCC1 299814209 NESPPCWGYRQEJQ-FDGRIWJWSA-N 564.854 11.613 5 1 KKBF Cc1nc2c(C)ccc3c2c(c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587098951 VAMUPCLBWVLGEU-FIBWVYCGSA-N 554.558 6.521 5 1 KKBF O=C(O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172845 MYKWWSGFHLSDMB-UHFFFAOYSA-N 724.724 7.694 5 1 KKBF O=C(N[C@@]1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236006 GRFDXOFULZKSLW-HKBQPEDESA-N 531.572 5.985 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587342481 NUIKODLAMUMPEO-FIBWVYCGSA-N 527.504 5.919 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)[C@H]1c1ccc(F)cc1 587342921 QREOCHFBFUOCGC-LITSAYRRSA-N 510.477 5.241 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587695247 QONKYYYGPDAYBF-RMKBEBRYSA-N 556.819 6.350 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587703704 ZDFATRXQXJJHGX-OIRASMEMSA-N 550.812 5.357 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933180 DGMIFZYXZKMMFC-BOEXJFMFSA-O 887.257 14.133 5 1 KKBF endogenous,in-man COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)OC 936069801 LCTIOHZQWXQPIB-ATFZWCTASA-N 600.972 12.636 5 1 KKBF in-vitro Cc1ccc(Oc2ccc([C@]3(C)c4ccccc4C[C@@H](C(=O)O)N3C(=O)c3cc(Cl)c4c(c3O)C(=O)O[C@H](C)C4)cc2[N+](=O)[O-])cc1 962960895 CBSBMJJDLLSTSD-WKKIJBDMSA-N 657.075 6.571 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)c2scnc2C[C@@H]1C(=O)O 963136358 FGKSQKDSUMDVGT-XLIONFOSSA-N 570.674 6.148 5 1 KKBF O=Cc1cc2c(s1)-c1sc(Br)cc1[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212218 DAFGMCMWVOMXGU-XDCSYDRFSA-N 774.583 7.439 5 1 KKBF CC[C@@H](C)c1cc(C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc12 1772580616 SAMBHBGDPZUKQJ-HXUWFJFHSA-N 672.694 8.950 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc(Br)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772657915 LCAXNJPLIYDORQ-LUYPYDKDSA-N 934.262 8.246 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(SCc3ccc(Cl)cc3)cc(Cl)cn12 1857612697 XEYFQAIQWITNHR-UHFFFAOYSA-N 508.408 5.816 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356505925 UMLDVSWNTGHKOL-LQFBQNLCSA-N 731.027 8.704 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356674837 WEJIOGMJJWSQFC-DJXSWFIMSA-N 568.886 10.788 5 1 KKBF Cc1cc(Br)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1 66128497 INAIYKWJCJLUET-UHFFFAOYSA-N 530.173 5.942 5 3 KKBF COC(=O)[C@@]12C[C@@H](C(=O)OC(C)(C)C)[C@@H](c3ccccc3)N1[C@H](/C=C/c1ccccc1)[C@H]([N+](=O)[O-])[C@H]2c1ccccc1 205857310 VSTCZMDJNFVKPW-RYBGWGPCSA-N 568.670 5.828 5 3 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1Br 4153128 NSOLQMMQUQSWSS-AOYPEHQESA-N 584.423 5.181 5 1 KKBF COc1ccc(CN(C)CCCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26498343 XQTLNVBLQIMFEC-UHFFFAOYSA-N 563.698 6.796 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 95549825 JZPGVCCELICHKB-UHFFFAOYSA-N 764.861 6.120 5 1 KKBF CC(/C=C\[C@@]12O[C@@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100823704 HSOIPJLINDKQOV-ZYTYNLEESA-N 568.886 11.028 5 1 KKBF endogenous,in-man CCCC[C@]1(CCCCCCCCCCCCCO[P@]([O])(=O)OC2CC[N+](C)(C)CC2)OCC(C)(C)N1O 101967629 BHVLPEDVVWCIJT-GDLZYMKVSA-N 562.773 7.865 5 1 KKBF CCC[C@H](CC)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](CC)CCC 169339581 XRUFIMADJGLPLH-FKWFRFQNSA-N 775.878 5.515 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N+]12CC[C@@]34c5ccccc5N5[C@H]6OCC=C7C[N+]8(CCCN9C(=O)c%10ccccc%10C9=O)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@@H]6[C@H]7C[C@@H]%108 169352640 OTLPHMQIJSTWNB-IOAOUSSJSA-N 961.176 6.669 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4[C@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O 253752255 KONCPTJGCDAFCV-COCZKOEFSA-N 894.934 7.578 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccnc(Br)c3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587005822 VETUPSCYKUTLJM-UHFFFAOYSA-N 562.763 6.323 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(O)cc3O)c(-c3ccc(Br)cc3)c2c1 587617220 CAOJYXSSUBYWOV-UHFFFAOYSA-N 610.442 6.393 5 1 KKBF CCOC(=O)c1c(C2CCN(C(=O)OCc3ccccc3)CC2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620182 AHRLXUKBIZPTNB-UHFFFAOYSA-N 636.683 5.578 5 1 KKBF O=C([C@@H]1Cc2ccccc2[C@@]2(N1)c1ccccc1CC[C@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl)C(F)(F)F 962766469 OIFACSWJIRYEEK-JTJYXVOQSA-N 535.349 6.521 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc(N3CCC(C)CC3)ccc1[N+](=O)[O-])N(C(=O)c1ccccc1N)CC2 963157390 LEMQPZSQOBXCQS-HKBQPEDESA-N 544.652 5.393 5 1 KKBF Cc1ccccc1CC[C@]1(c2cccc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228876 FGJMWNKRTSRBTQ-OMGNGIFRSA-N 734.161 8.307 5 1 KKBF CC(C)=CC=CC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356510431 YRMTZGJDOCHJPY-UHFFFAOYSA-N 538.904 12.996 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356821600 GCXBXWWEWBJRPU-JNYUFQCESA-N 771.059 11.948 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 2482970 AKGICESANFFCMQ-UHFFFAOYSA-N 519.529 5.608 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cccc(N(C)C)c3nc12)CCCNC(=O)c1cccc2cc3cccc(N(C)C)c3nc12 26467488 GMWTYEBOLRSZPX-UHFFFAOYSA-N 641.820 6.093 5 1 KKBF CCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)CC 35923291 GNYSITBCWGTBBG-FQLXRVMXSA-N 517.578 5.341 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)COc3ccc4sc5ccccc5c(=O)c4c3)cc2)cc1OC 49917954 CRCWEGWNLBKQBQ-UHFFFAOYSA-N 598.721 6.003 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCOCCCCCCCCCCCCCCCc1ccc(I)cc1 49937074 HQYITUSBDMZAGB-UHFFFAOYSA-O 654.631 8.152 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccc(F)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197817 HJNLASKMUZEMEX-UHFFFAOYSA-N 557.607 6.653 5 1 KKBF CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)OC[C@@H](O)C[N+](C)(C)CC[N+](C)(C)C[C@@H](O)COC(=O)[C@]4(C)CCC[C@]5(C)[C@H]6CCC(C(C)C)=CC6=CC[C@@H]45)CCC[C@]3(C)[C@H]2CC1 299827334 GFFXZKSSQOMWIE-ROIKRCJBSA-N 835.268 9.218 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 586949442 WMZAJGDYKYSXMP-UHFFFAOYSA-N 541.614 6.524 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037318 HLSRXZHAVYAXQM-UHFFFAOYSA-N 536.538 6.193 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)[C@@H]1c1ccc(F)cc1 587342919 QREOCHFBFUOCGC-GGXMVOPNSA-N 510.477 5.241 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3C(F)(F)F)c2c1 587620751 ZYXJSMKMKGYJJT-UHFFFAOYSA-N 587.454 6.154 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)cc2OC)c([N+](=O)[O-])c1 963077622 QYBDXEGPQVGBKP-TUMHVKJDSA-N 738.816 5.994 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963189822 QHBLNIMWIOCFKE-VCTRWQRLSA-N 627.074 7.455 5 1 KKBF CCCN1[C@H](C)Cc2ccccc2C12C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 963235672 XCRIXACTRLZSJK-WVUVWOFSSA-N 627.997 6.590 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccccc3CN3CCOCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963241574 VXIOGRMABKTSEW-RKNQDKJLSA-N 828.831 6.770 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778643 SSTIFXLJRDPFGA-DHUJRADRSA-N 651.075 5.805 5 1 KKBF Cc1cccc2c1[C@](c1ccc(Cl)nc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903931 LDJHPIXDPGCNCE-SKCUWOTOSA-N 538.000 5.880 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c4cc(=O)cc(OC)c4c(O)c4c(O)cc(C)oc34)c2c1 2356343404 OYYJLLGUBCSGDS-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158661149 FUQSKJIEXZAFLX-UWXQCODUSA-N 760.933 5.485 5 3 KKBF O=C(CSc1nnc(Cc2ccccc2Nc2c(Cl)cccc2Cl)o1)c1ccc([N+](=O)[O-])cc1 29123185 GWBASYFTUOZPIF-UHFFFAOYSA-N 515.378 6.594 5 1 KKBF O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64548971 DMFIZNNMEBTJAS-UHFFFAOYSA-N 544.533 5.363 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(F)c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 71319165 CVNMPNOQDWNHFL-UHFFFAOYSA-N 581.644 5.699 5 1 KKBF CN(C)c1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165367125 QOHSEOCCHGUEPD-UHFFFAOYSA-N 839.415 8.053 5 1 KKBF CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)C(C)=C4CC)[C@@H](C)[C@]13CC 169343169 RISACXCZQWMDFI-XYTTWMLMSA-N 576.785 8.809 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@H]%16[C@@H]%13[C@@]%114C[N+](C)(C)C[C@]%104C=9[C@@H]8[C@@H]7C5=C6[C@]23C1 169351316 GIMJQUGFAHIIBH-QUXJKJAUSA-N 870.970 12.602 5 1 KKBF COc1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@+]8(Cc9ccc(OC)c(OC)c9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1OC 253883911 PZQLMQHTASUMAA-YMGCHCRSSA-N 889.150 8.000 5 1 KKBF CO[C@@H]1CC(=O)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%19)c%14c%20c%22c%15c%19c%23c5c(c68)c%19c%11c%12c%14%15)[C@]%2112)[C@@H]%18[C@@H]3[C@]1(C4)[C@H](OC)CC(=O)C[C@@]%171C(=C9C7)[C@H]%16[C@H]%10%13 299812125 OEFCVEKORVVPTM-TUOZUCPWSA-N 928.958 13.832 5 1 KKBF CCCCCOc1cc2nc([C@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c2cc1Br 587263467 MYAQTXMWZFMWMM-AWEZNQCLSA-N 520.380 6.154 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327990 SGZHORDCQXXPAI-QDPGVEIFSA-N 571.941 5.090 5 1 KKBF O=C1C[C@@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587507540 MWSAKLPTMUATMP-DEOSSOPVSA-N 513.537 7.491 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(F)(F)F)cc1 587619850 LJPIVWDSCRLRFM-UHFFFAOYSA-N 521.473 5.580 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC)c(OC)c3)c(C(=O)C(F)F)c2c1 587620660 WWEGSPFCIIJZSX-UHFFFAOYSA-N 561.519 5.018 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCc1ccc([N+](=O)[O-])cc1 587752299 QRDMDGFDWBLDSE-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF Cc1c([C@@]2(c3ccc(F)cc3)c3cccc(F)c3CCN2[C@H]2CCSC2)oc2ccc([N+](=O)[O-])cc12 962706890 JUFVNBCQCZZAIP-RBTNQOKQSA-N 506.574 6.583 5 1 KKBF C[C@]1(c2ccc(-n3cccn3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963026124 RTEBUZYWVNOUND-BZKUTMRRSA-N 525.612 5.284 5 1 KKBF COc1ccc(-c2cc3n(C[C@]4(c5cccs5)c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)c4c(c(=O)n3n2)CCC4)cc1 963227716 QXBMJGKJKKDYSO-QSPGDECHSA-N 880.892 7.448 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(c3ccccc3-c3nnc(-c4cccc(Cl)c4)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230199 WUSVDXYQORELGG-FJOUAFLFSA-N 768.138 7.852 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1 1857650273 GIRQETZRTMCZPX-LHEWISCISA-N 764.901 7.826 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cccc(Br)c1)CC(=O)N3 1857756781 XWOMRFBXEMRBSL-MRXNPFEDSA-N 522.395 6.264 5 1 KKBF CC(=O)OCC(=CC(=O)O)CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)[C@H](C)CC(=O)CC1(C)C 2356392913 SSYNBGOGEBNNKP-ZORMNXRFSA-N 536.709 6.771 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](O)C1(C)C 2356706342 CFZGOCBDHAWONT-KFHIMVBXSA-N 568.886 10.403 5 1 KKBF COc1c(OC(=O)c2ccccc2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 71281133 PZHXWXLAJJOECM-UHFFFAOYSA-N 514.574 6.603 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080985 WRRVSFDSLBQOBV-QHCPKHFHSA-N 507.612 5.573 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)C[C@H](O)C1 100781622 LLQCIZOXARRMDO-CEWMJAPJSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2cccc([N+](=O)[O-])c2)C1 114100750 XYAAFTSWNNSXMR-JOCHJYFZSA-N 516.038 5.306 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(F)c(F)c1)[N+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150595493 IKOSGXSJQOJRCM-FFGWCQJMSA-N 939.490 8.093 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(NCC(F)(F)F)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165316391 PVLMFFTWLJAWMQ-UHFFFAOYSA-N 926.459 9.153 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238760848 JZJGPIHZAQJIQQ-XHBKFXOGSA-N 845.226 13.969 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)C[C@H](O)C1 255275201 WEJIOGMJJWSQFC-IETHEUNISA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4 299807661 WXYXOLOYHINIBZ-SPOFOTQRSA-O 797.963 6.121 5 1 KKBF O=C(Nc1ccc(Nc2ccc([N+](=O)[O-])c3ncnc(O)c23)cc1)Nc1ccc(C(F)(F)F)cc1Cl 299839094 PVEPKDSVNPUJEX-UHFFFAOYSA-N 518.839 6.303 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299840209 VXYJRLSBNZTHPV-MHZLTWQESA-N 667.111 7.377 5 1 KKBF O=C(O)c1cc2nc(C3=Cc4cccc(O)c4OC3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586908775 RHNAKWLDHOOKGL-UHFFFAOYSA-N 518.481 5.484 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3ccc(Cl)cc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587054512 HTJWTZXVXGGIHY-XPSQVAKYSA-N 730.604 9.423 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587179727 IODPCQPXTLHCJB-AREMUKBSSA-N 806.782 7.862 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1 587225181 SADARHGVEKDNQL-ZPGRZCPFSA-N 675.789 6.751 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C(=O)C(F)(F)F)c2c1 587618802 VQEHNTBVGZACDF-UHFFFAOYSA-N 588.347 6.604 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@]1(CCCC(=O)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621223 CGBMFEKMKUDQPD-IQANXLHVSA-N 618.561 5.510 5 1 KKBF COC(=O)[C@]1(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963087482 SJEBMEOQDPRJNU-RZLWBAEQSA-N 806.717 7.193 5 1 KKBF CCOC(=O)[C@@]1(c2cc3ccccc3c3ccccc23)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963203943 VKIDJRWEOMWQIX-HQLCXMBOSA-N 637.688 7.653 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C=COc3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216957 CMCTXAYDIABQFS-UBOZLPQGSA-N 666.555 5.527 5 1 KKBF COC(=O)c1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl 963217942 DRJXRCLAMFDHIS-AZGAKELHSA-N 675.006 5.393 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3c4c(ccc(OC)c4OC)CCN3C(=O)C(=O)c3c[nH]c4ccccc34)cc2[N+](=O)[O-])c(OC)c1 963795562 IZWNJNHQCPTKTF-JGCGQSQUSA-N 665.655 6.038 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356411415 ORAKUVXRZWMARG-XXKIVBBDSA-N 552.887 11.433 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356534552 FJRIGPREPNIRNO-IMTHVMKASA-N 602.900 8.569 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)CCC1(C)C 2356784629 PJYHZSCGWKQKPK-IYKITFJXSA-N 568.886 10.835 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[N+](C)(C)C)cc2)[C@H]1O 13673042 IYMJDSCSWBRWKH-FQLXRVMXSA-N 515.784 5.606 5 1 KKBF CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1 58482304 LTNXZPAZMMRMED-IMBJSASXSA-N 607.788 7.428 5 1 KKBF COc1ccc(NC(=O)C2=C(C)N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(O)=C3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 103958216 COUZLVGVVLLMMX-URAOTHONSA-N 569.614 6.461 5 1 KKBF CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 104323443 MUKZAXUEFDSOPE-PGRDOPGGSA-N 589.601 5.370 5 1 KKBF COc1cc2nc(N3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 163953644 VNWMHIFXYLIMFE-UHFFFAOYSA-N 638.647 5.858 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165214229 KGUXCZYCMLBTGT-YTTGMZPUSA-N 880.852 7.403 5 1 KKBF CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(CNC(=O)OCc5ccc([N+](=O)[O-])cc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 169355461 JNLBHMHJXZEMNG-VBCKLTJYSA-N 943.111 6.458 5 1 KKBF COC(=O)CCC1=C(C)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4[C@H](C)OC)C(C)=C3[C@H](C)OC)C(C)=C1CCC(=O)OC 504224613 QRXVHKWWDSFYMS-ZEQRLZLVSA-N 652.792 6.596 5 1 KKBF biogenic CSc1sc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182565 JQBAPXJJNKOYPB-UHFFFAOYSA-N 602.295 5.471 5 1 KKBF O=C(NC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587237116 SBQKXAYJRRAPCM-UHFFFAOYSA-N 719.794 9.323 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3cc21 587267338 XFHXDNCLSXEDNH-LHEBDHONSA-N 695.597 5.332 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587270147 QTRLTEKMVKBWRC-UHFFFAOYSA-N 560.482 5.001 5 1 KKBF O=C1c2ccc(O)cc2O[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)[C@@H]1c1ccc(F)cc1 587324273 QBMAACXIWSMYHM-IXCJQBJRSA-N 564.363 6.535 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(C)c(C)c3)c2c1 587620275 ANGPTLDTDSZXQL-UHFFFAOYSA-N 508.556 5.063 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(C)cc3C)c2c1 587621492 UXIAXNKVAUZLNR-UHFFFAOYSA-N 508.556 5.063 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(COc3ccccc3)c2c1 587621515 VEQQNHNPVGNCIG-UHFFFAOYSA-N 547.564 6.271 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 587861207 NEPRYJCDDMMIKZ-UHFFFAOYSA-N 521.839 5.061 5 1 KKBF COc1cccc(CCN(C(=O)c2ccc(Cl)nc2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 653699627 SSPNVZHMGUOANZ-HHHXNRCGSA-N 551.043 5.527 5 1 KKBF O=C([C@@H]1Cc2ccccc2[C@@](CCSc2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1)C(F)(F)F 962759034 AIDAKAIMNQEQOR-LADGPHEKSA-N 520.960 6.320 5 1 KKBF COc1cc([N+](=O)[O-])ccc1-n1cccc1[C@@H]1c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963203711 VCONLVLTXXZOFT-NYDCQLBNSA-N 605.603 6.337 5 1 KKBF CC1(C)C(=O)C[C@@H]2C[C@@H]2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218032 FPPIQHVQXAYCOM-MQOLELAZSA-N 627.606 5.299 5 1 KKBF C[C@]1(c2cccc(I)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220106 VMPOGJJLKVEVDK-IEWVHIKDSA-N 721.460 6.337 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2ccccc2)cc1OCc1ccccc1 2484413 PPKSTAYBFUXUIR-UHFFFAOYSA-N 570.001 7.088 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529292 YAWPPIAPUSJCAG-KKMSLZIYSA-N 622.809 7.739 5 1 KKBF N=c1cc2ccc3ccccc3c2nn1CCCCCCCCCCCCn1nc2c(ccc3ccccc32)cc1=N 28865424 YJHAASWCSOQSND-UHFFFAOYSA-N 556.758 8.253 5 1 KKBF COc1cc(C(=O)OC2CCC(N(C)C3CCC(OC(=O)c4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 28967100 VWANBLJLTNWLTK-UHFFFAOYSA-N 625.762 7.587 5 1 KKBF c1ccc2c(CNc3ccc(Oc4ccc(NCc5c6ccccc6cc6ccccc56)cc4)cc3)c3ccccc3cc2c1 103263289 WRQOXHCATHYZFZ-UHFFFAOYSA-N 580.731 11.316 5 1 KKBF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)[C@H]4CC[C@]3(CC1=O)C2 169329608 FGHBNILZLCPBRA-QYRUWVGISA-N 947.484 12.871 5 1 KKBF CCCN(CCC)C[C@H](O)c1cc2cc(Br)cc(Br)c2c2cc(C(F)(F)F)ccc12 169337959 BFZRDDDCVMNKGK-NRFANRHFSA-N 547.253 7.692 5 1 KKBF N[C@H]1CC[N@+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 253675986 LGFIAHMCUPANBI-WBAOBIQRSA-O 766.841 5.841 5 1 KKBF CC(/C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255269512 SZCBXWMUOPQSOX-YFIBRLIVSA-N 600.884 8.970 5 1 KKBF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586882482 VNDOIDXTYFTMDD-UHFFFAOYSA-N 546.535 5.774 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Cl)c1OCC(C)C 587046404 RWNQWZDDVBLIIG-UHFFFAOYSA-N 585.012 7.209 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587054397 KILPSDXLVQFHRQ-MUUNZHRXSA-N 604.111 5.251 5 1 KKBF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1OC 587058847 ZZIBTXHFKISPEW-UHFFFAOYSA-N 531.750 5.824 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4ccc([N+](=O)[O-])cc4[nH]3)cc2)c(OC)c1 587217707 DSAUCGZUQGCTBX-QNGWXLTQSA-N 656.695 7.695 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4cc(OCCCN)ccc4-c4c5cccc6c5c(c5cccc1c45)-c1ccc(OCCCN)cc1C6=O)[C@@H](C2)C3=O 587433491 RHCDGTDNTIMVJC-BTDRIEDLSA-N 688.780 7.340 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](COC(=O)c1cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c1)(c1ccc(C)cc1)CC2=O 587473490 WBXNMXRNTOSPOO-UMSFTDKQSA-N 639.617 6.440 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc([N+](=O)[O-])c21 587577571 SSXIWAVIWUVSJW-OFVILXPXSA-N 502.479 5.741 5 1 KKBF O=[N+]([O-])c1cc([N+](=O)[O-])c2cc1Oc1cc(cc(OS(=O)(=O)c3cccc4ccccc34)c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(cc(OS(=O)(=O)c3cccc4ccccc34)c1)O2 653764347 IHBZZVFEJMVKNY-UHFFFAOYSA-N 960.820 10.644 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1 936069863 MUCOHWBULSBLLZ-LPZRBJLMSA-N 731.027 8.536 5 1 KKBF in-vitro CC(=O)CSc1nc(SC[C@]2(C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)nc2sc3c(c12)CCC3 963013412 IPCMYNYDGPLANF-WLMPYFOXSA-N 691.904 7.016 5 1 KKBF COc1cc2c(cc1OC)[C@@](CCNc1ccc(Cl)c([N+](=O)[O-])c1)(c1ccc(Cl)cc1)N(C(=O)c1ccccc1N)CC2 963139647 KNAUMEKMYSFHBX-JGCGQSQUSA-N 621.521 6.945 5 1 KKBF COc1cc(OC)c([C@H]2Oc3ccccc3C(=O)[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963228626 SVHLJMJVFWJZPD-YQPKKRQZSA-N 803.733 6.707 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)(CC(=O)Nc2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963354309 WBXLVTYDEZBYQK-ZJJOJAIXSA-N 621.646 5.893 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cc([N+](=O)[O-])ccc1N)(c1ccccc1Cl)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797406 YFXGKEFLUZMNBL-XIFFEERXSA-N 611.054 5.888 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963928375 LSPOBLCEWNNVKI-WJOKGBTCSA-N 623.110 6.113 5 1 KKBF COc1cc(OC)c(-c2cn3ccc(NC4CCN(Cc5csc([N+](=O)[O-])c5)CC4)cc3n2)cc1Cl 1857611533 QQFTZSYPGKVUHZ-UHFFFAOYSA-N 528.034 5.718 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C 2356511920 KMHJHLBHUCBJMZ-ITMJCMDYSA-N 765.044 8.015 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](OS(=O)(=O)O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@@H](O)C1(C)C 2356673307 FXILFHWSQWCPCS-HDOVXUBWSA-N 664.949 9.345 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 775252 UUWMHIFEVHJJEK-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053176 ULYBSQTYRYUARA-IRLDBZIGSA-N 519.863 5.555 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529285 YAWPPIAPUSJCAG-ZMEFLVBSSA-N 622.809 7.739 5 1 KKBF O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O 44307573 JEGHIODKJOMECZ-WJOKGBTCSA-N 613.045 6.301 5 1 KKBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 49872365 ZEPYFWCZWLYGRQ-UHFFFAOYSA-N 544.372 5.146 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccc(C(C)(C)C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174383 VPXZRYVFAGNZAN-UHFFFAOYSA-N 513.642 7.658 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165260038 PUNQEVQDDPOBID-PGUFJCEWSA-N 919.933 7.851 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 194999512 IBSRUZNQVVJFNR-QSZOUWMRSA-N 533.668 5.848 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255208611 DYUUPIKEWLHQGQ-ZYYUATSKSA-N 584.885 9.615 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 257537131 RXRDUVZIGPRFRB-CFGMLMHQSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N@+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 299832889 UKDFFUWYVUWORH-XDPFUVIDSA-N 697.917 5.545 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(Br)cc([N+](=O)[O-])c3[nH]1)C(=O)OC2 586916040 UYQKMSHHTMKQKI-WCIBSUBMSA-N 516.348 5.048 5 1 KKBF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C(C)C)cc1 586933048 LXXGTDMZOREBAJ-JGCGQSQUSA-N 654.701 5.157 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587057459 WYRKTDJJRKDCBC-QFIPXVFZSA-N 562.435 5.706 5 1 KKBF O=C(O)c1cc2[nH]c(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587076981 ONDJBWHJMLFNJT-RCCKNPSSSA-N 662.101 9.200 5 1 KKBF Cc1ccc2c3c(c(CC(=O)O)c(-c4ccc5ccc6cccc7ccc4c5c67)nc13)-c1ccccc1C2=O 587100408 JEBUJULHLVKOOG-UHFFFAOYSA-N 503.557 7.946 5 1 KKBF O=C(N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587166893 JREUNIXTDHTCCA-BHVANESWSA-N 731.736 8.807 5 1 KKBF Nc1ccc(-c2ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3c2)cc1N 587172844 MYGOJIVVILXTLH-UHFFFAOYSA-N 786.843 8.828 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587724165 FEEHZVAYZMAHCY-JBEBIEQOSA-N 503.343 6.012 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(Br)ccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683209 ZLULUOFABPYJMQ-HSZRJFAPSA-N 565.342 6.181 5 1 KKBF Cc1ccc([C@@]2(c3cc(C)ccn3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219020 GOHXXQSFIVNFJU-VHRGECNRSA-N 686.677 6.773 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Cl)cc2)(c2ccc(F)c(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228669 SWVVLHQPAZOATA-WOGQQFDQSA-N 744.515 8.207 5 1 KKBF Cc1ccc2c(c1[N+](=O)[O-])[C@]1(c3ccccc3C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229403 WCHMBIDNOMYWSI-KBBVOBCMSA-N 742.653 6.522 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@H]1c1cc2ccccc2c2ccccc12 963687079 NILLAFMOFYDNFR-CHQNGUEUSA-N 516.597 5.196 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccccc1)c1cc(C)ccc1[N+](=O)[O-] 963904305 QVOUQRXMIJNWNV-DJUQAAIZSA-N 516.594 6.140 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC1=C(C)C[C@@H](O)CC1(C)C 2356529318 BOMMYOXQLFDQOE-VSJLXWSYSA-N 556.875 10.381 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@@H](C)CCC=C(C)CCC=C(C)CO 2356604141 UWHQAAQADRCURG-XLWWBGEVSA-N 572.918 11.019 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356855013 QYHGKEOUVBHUAA-QKQQOPLCSA-N 785.086 12.338 5 1 KKBF Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)n(C[C@@H]3CC(c4cccc([N+](=O)[O-])c4)=NO3)n2)cc1 36387280 NKEHZHSULSHWKU-DEOSSOPVSA-N 509.566 5.198 5 3 KKBF O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(N5CCCCC5)cc4n3CCOCCO)n2)ccc1Cl 59895965 KGICUBVZSXSVTL-UHFFFAOYSA-N 605.548 6.029 5 3 KKBF COC[C@H]1C[C@@H](COC)[C@@H]2N(Cc3ccccc3)[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 27553991 PXQOOUNOEKBFMN-VYKAOAGRSA-N 584.676 6.228 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 53598264 RNAYAOTXBWVILQ-CDZUIXILSA-N 610.711 5.167 5 1 KKBF CCC[C@H](CC)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](CC)CCC 95546128 XRUFIMADJGLPLH-DZUOILHNSA-N 775.878 5.515 5 1 KKBF CC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O 150543180 OCNMDDOECCULNT-OKDDHLPFSA-N 984.205 6.338 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cncc(N)c4)c3)CC2)=C(c2ccc(Cl)cc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c1n[nH]c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1Cl 587064451 AVZFCWMGPRFFRX-UHFFFAOYSA-N 516.897 5.287 5 1 KKBF O=[N+]([O-])c1cncc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c12 587113379 QWDRPMCZVCMERT-UHFFFAOYSA-N 576.358 6.187 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(F)cc1 587326815 NDHSMEQODNDZTO-AHKZPQOWSA-N 524.331 7.049 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(F)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587331506 HMGXCSZTHYRPKD-XNMGPUDCSA-N 507.876 6.535 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2 587342719 PHYGQLIIEMKQLV-ZUKKLESISA-N 590.604 6.246 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)Nc3ccc(Br)cc3)c2c1 587619485 GXFQCWIYPXAUDW-UHFFFAOYSA-N 613.368 5.919 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587748511 VHRSFYRPWKHEBS-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962664562 JYQMBLBETCDVEG-QHZFHHJPSA-N 553.615 5.232 5 1 KKBF COc1ccc([C@@]2(c3c(C)n(CCN4CCOCC4)c4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213288 GXBNUNRMVQEZKD-GQXBNHBTSA-N 853.885 7.365 5 1 KKBF Cc1c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2cc(OC(C)C)ccc2n1C 963213847 IBZURTVOSHUOPX-VBTAUBHQSA-N 706.708 7.146 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@]2(C(=O)c3cccc4cc5ccccc5c2c34)N1C(=O)OCC1c2ccccc2-c2ccccc21 963377002 CCRMTGXPJPTCRX-PFZMGBJZSA-N 631.684 7.487 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cccc(-c3cccc([N+](=O)[O-])c3)n1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1cccc(-c3cccc([N+](=O)[O-])c3)n1)CC2 1857596732 FNMIXCZHJOIPPD-NDOUMJCMSA-N 808.848 8.377 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)CC[C@@H]2[C@]34O)[C@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@@H]1O 2356355408 UHOCDVOVYVFBGT-MNJHNJGSSA-N 847.018 5.839 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 2356452996 LMIFPRVTIOZTJN-FIYJPXHISA-N 584.885 9.759 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 774764 OKDRUHPZSWYGGM-UHFFFAOYSA-N 567.982 5.577 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCOCC2)c(C(=O)c2ccccc2)c1 28638163 OOPNVJCAPURWSY-FLHPWEHXSA-N 656.695 6.750 5 1 KKBF CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@@]3(C)[C@H]12 72114025 NNEMUGGPIKMKLT-UUDKRSAZSA-N 621.859 8.704 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560190 UVOKKNANSPFBOA-AGOUOPIZSA-O 861.219 13.577 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H]2OC2(C)C)C(C)(C)CCC1 85673600 SELMQMFULRQVFS-WIQPFMIRSA-N 552.887 11.983 5 1 KKBF endogenous,in-man CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 95550327 VFCXWZLOHQJNJB-UHFFFAOYSA-N 829.013 12.481 5 1 KKBF CN1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95571761 YKWHVEFXVMIACL-MDAYZVFASA-N 528.582 6.283 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 105164551 CZUIKBMDUXHFFN-UHFFFAOYSA-N 541.917 6.266 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(C(C)(C)C)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198258 VSEPZFNJPCBJOG-UHFFFAOYSA-N 581.698 7.769 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(/C)C(=O)N4)O6 169292425 NCYSEZCFZIFVEB-JHXGOPLISA-N 900.035 6.670 5 1 KKBF CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O 169307957 OWNHRKKARAGOCY-UHFFFAOYSA-N 565.551 6.921 5 1 KKBF CC(C)=CC[C@H]1CC=C(C)[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 169636660 NTGKQTNJZISUML-FCMMDGNJSA-N 673.126 15.482 5 1 KKBF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2)c1C 586947251 KRCFDYBSTMGSHC-UHFFFAOYSA-N 501.362 5.318 5 1 KKBF O=C1c2ccc(O)cc2O[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)[C@H]1c1ccc(F)cc1 587324277 QBMAACXIWSMYHM-XTEPFMGCSA-N 564.363 6.535 5 1 KKBF C[C@@]1(c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963094640 LVINIKCZMGJACW-LRHLLKFHSA-N 589.091 7.815 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ncc(-c3ccccc3)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217983 FICXBOYRWZPLNG-YZNIXAGQSA-N 664.652 6.682 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(CN3CCOCC3)cc2)(c2ccc(Cl)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222622 LFXJPQSNIRBPCW-MVNOZWHVSA-N 809.203 7.386 5 1 KKBF CCc1ccc(-c2nc3ncccn3c2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227623 QKTIZTXGYBJGOV-DITALETJSA-N 726.702 6.831 5 1 KKBF Cn1c(SC[C@@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2sc3c(c2c1=O)[C@H](C(=O)O)CC3 963241465 TZOXCJJNMRSIEN-FFDCSTECSA-N 954.790 7.690 5 1 KKBF C[C@H]1Oc2c(cc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c3c2C=CC(C)(C)O3)C(=O)[C@@H]1C 1772620339 HUGQUVDSKHWMGA-CHWSQXEVSA-N 506.540 5.150 5 1 KKBF COc1cc([C@@H]2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4)c32)ccc1Cl 1772638099 KPSJFBOIUGFALY-IBGZPJMESA-N 542.007 7.481 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)C(C)(C)O)[C@H](OC)[C@@H]1O 2356651089 BLYISYDKTSMYSK-HNZDZBHZSA-N 743.082 10.874 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 2356836053 KWOZSBGNAHVCKG-DVCNROBVSA-N 889.235 13.481 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2482162 ZBCAHHZGBHTUDX-UHFFFAOYSA-N 536.293 7.172 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4046400 CHUQLXVHVDRSMV-UKILVPOCSA-N 561.853 6.072 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075487 SSFRMVPBMLRZGQ-XNMGPUDCSA-N 537.016 5.164 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080280 BBWPLWLHESPFRZ-JTHBVZDNSA-N 553.229 6.659 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4081570 WBLDXZVNYNMCFQ-RSXGOPAZSA-N 558.418 5.760 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 26642062 YQTAOHSPORUWMC-HDYHEZILSA-N 594.712 6.041 5 1 KKBF COc1ccc2c(Cc3ccccc3-c3cc4cc([N+](=O)[O-])ccc4[nH]3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 42920899 IRATUXTZDWNVOV-UHFFFAOYSA-N 586.624 6.744 5 1 KKBF Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@@H](C)[C@H](C)C6=O)c(O)cc(O)c3c(O)c2c(=O)c1C 49784928 OXYDHUNPMSPUCC-ONGXEEELSA-N 544.512 5.217 5 1 KKBF biogenic,in-vitro C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCN)[C@@H]3C 66066518 VRSSKHSXNULHCK-CVDCTZTESA-N 576.745 6.397 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3cccc(OC)c3OC)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163725 RCPHAUAJAKGWKN-UHFFFAOYSA-N 531.613 6.420 5 1 KKBF CCN1CCN(C[C@H]2S[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82165094 QYWINVBBKSLXRA-FJQKOURKSA-N 736.859 5.018 5 1 KKBF O=C(c1ccccc1)N1CCN(c2nc(-c3ccccc3)c(-c3nc4ccccc4c(=O)n3-c3ccccc3[N+](=O)[O-])s2)CC1 98082539 QFNBEZUKTINKBE-UHFFFAOYSA-N 614.687 6.047 5 1 KKBF CCN(CC)CCNc1ccc(COC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2sc3ccccc3c(=O)c12 101278249 WSNOAACZSNSUKY-UHFFFAOYSA-N 550.593 5.342 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccc(OC(F)(F)F)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191060 KYIMYVHIWQARIN-UHFFFAOYSA-N 579.560 7.362 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627574 QQEHCXNZXKPTRM-BWTUBYBDSA-O 775.129 10.546 5 1 KKBF COc1ccc(Cc2c(-c3ccc(O)cc3OC)c3cc(OC)c(O)c(OC)c3c3cc4cc(O)c(=O)cc-4oc23)c(OC)c1 238758950 GQQFCQCRMDPKMV-UHFFFAOYSA-N 610.615 6.469 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 586959007 KFNGVXDBRIFBJI-FQEVSTJZSA-N 521.039 6.411 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)c3cc(Br)ccc3n2)c1 587002660 MNGCYJSYPKEFBP-SOFGYWHQSA-N 515.367 6.936 5 1 KKBF O=C(N[C@@H](Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587165905 FZKWMANJPIXEEA-VWLOTQADSA-N 556.981 7.086 5 1 KKBF CCCCN(Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194641 WRKDXPMQGVZIHT-UHFFFAOYSA-N 549.425 6.785 5 1 KKBF C[C@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587542493 HICGHLJVCNNEBM-FOIQADDNSA-N 511.701 5.058 5 1 KKBF CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587620863 HUDCMEHMXRYHNG-NCOURABISA-N 750.805 7.970 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ncc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663420 DSICXOWLOGSTLO-UHFFFAOYSA-N 501.587 5.777 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069883 WTLSTVUGHKXZSW-PZUYEQQGSA-N 841.227 12.168 5 1 KKBF in-vitro COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3ccc(C)c([N+](=O)[O-])c31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677869 NCSLTGIEVNLOAL-JGCGQSQUSA-N 602.565 6.474 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@](Cc2nc3ccccc3[nH]2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963040703 PCUKUWWHGXNPIH-JGBHCADMSA-N 686.671 7.496 5 1 KKBF Cc1nc(NCCCC(=O)O)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225835 BJLGJIPHSREUIB-WNSROMTISA-N 717.713 5.774 5 1 KKBF CCc1ccc(-c2nc3ncccn3c2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227618 QKTIZTXGYBJGOV-BZKUTMRRSA-N 726.702 6.831 5 1 KKBF CCc1cc2c(=O)n(N[C@@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OC(C)C)OC(C)C)c(C)nc2s1 1857555264 SBONEHLILJIRJK-HXUWFJFHSA-N 508.537 5.522 5 1 KKBF COc1ccc2[nH]cc(CN3CCC4(CCN(c5nc(=O)c6cc(C(F)(F)F)cc([N+](=O)[O-])c6s5)CC4)C3)c2c1 1857557637 MPUOKPVLISHZFP-UHFFFAOYSA-N 573.597 5.566 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](OS(=O)(=O)O)[C@H](O)C1(C)C 2356550766 SULXBRKKQHUZMV-ZQWQDMLBSA-N 680.948 8.316 5 1 KKBF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1[N+](=O)[O-] 28758795 MUMXKLICCDXUBY-UUWRZZSWSA-N 569.613 8.341 5 1 KKBF CC(C)(C)c1ccc(CNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82174393 DOBFOSLPIONFPJ-UHFFFAOYSA-N 521.646 7.752 5 1 KKBF Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc2C=C4)C=C3)cc1 95535817 NMDHSTYXQROMCR-UHFFFAOYSA-N 787.068 12.353 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95575214 TXODABSDLKDLPN-MUGXBBEHSA-N 554.492 6.890 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2ccccc2[N+](=O)[O-])cc1Cl 103200981 UGZGSZDZNBPSFZ-JOCHJYFZSA-N 528.034 5.554 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1 105198612 LHFUQVHEVVDBNN-IYBDPMFKSA-N 540.476 7.631 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C 117068761 BIPAHAFBQLWRMC-FBZONVGVSA-N 568.886 10.259 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)cc12)c1ccccc1 138893350 PPEIWLKYAPFJJV-LJQANCHMSA-N 500.603 5.583 5 1 KKBF CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)CO1 165358169 KFYYLVDVMSAGKU-UHFFFAOYSA-N 887.431 8.393 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238766034 OENHQHLEOONYIE-HKRWIJQWSA-N 536.888 12.606 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@@H]4O[C@H](COc5ccccc5)[C@H](Oc5ccccc5)[C@@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 254088639 PAURPGGUSMMYDO-CLPHTIEUSA-N 928.058 10.907 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587002621 MILSSRASNRRTCE-UXBLZVDNSA-N 515.367 7.018 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc4ccc(Br)cn4c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587006263 KNNCQKXVLWPYKB-UHFFFAOYSA-N 566.367 6.527 5 1 KKBF O=C(N[C@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587032901 DWQZYJKWMPZBIY-FQEVSTJZSA-N 592.652 7.517 5 1 KKBF C[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)n1cc(Cl)cn1 587081017 ZMQFTBLLIPRVKA-GFCCVEGCSA-N 500.898 5.304 5 1 KKBF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCc1ccccc1 587203177 JDJVYEMMFBRMDI-NRFANRHFSA-N 508.918 5.226 5 1 KKBF CCOC(=O)c1c(-c2cc(F)c(F)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619021 AMFKBKWFMSCXER-UHFFFAOYSA-N 549.483 5.147 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587753711 WLYMPBMJCHRTLH-PVPMGCCUSA-N 573.415 5.964 5 1 KKBF CC(=O)CSc1nc(SC[C@]2(C)NCCc3ccc(C(=O)N(C)C)cc32)c2sc3nc4ccccc4n3c2n1 962934231 WPZQZEGYSZPIIN-NDEPHWFRSA-N 576.773 5.028 5 1 KKBF CC1(C)COC(CCCC[C@@]2(c3cc4ccccc4c4ccccc34)NCCc3nc4ccccn4c32)OC1 962992108 XGFRQPOUROKBMJ-UMSFTDKQSA-N 519.689 6.990 5 1 KKBF CCOc1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963157401 LHOKWAHKDHHKIM-PMERELPUSA-N 614.611 6.081 5 1 KKBF O=C(O)CCCOc1ccc([N+](=O)[O-])c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963231012 JMRZGEUTYUNOOU-QCENPCRXSA-N 728.623 5.710 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(c3ccccc3)=COc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241472 UDERPEXLKYVPRM-NXVGIJDASA-N 697.656 7.146 5 1 KKBF COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@]1(c2cccn2C)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963550243 KOJWVFYFUSXSQN-XIFFEERXSA-N 672.620 5.496 5 1 KKBF Cc1ccc(-c2nc([C@@H](c3c[nH]c4ccccc34)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc3c2[nH]c2ccccc23)cc1 1857747080 NGKAKNWLMBJHQQ-XIFFEERXSA-N 547.618 8.743 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)CO 2356606901 IFTRFNLCKUZSNG-UHFFFAOYSA-N 552.887 11.910 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc([C@@H](C)CC)cc3-2)O1 2356791242 GMYUSIFGFISCEQ-HJTVJSEVSA-N 821.667 11.558 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 774438 RMLNASIGZGXIGX-UHFFFAOYSA-N 541.438 5.603 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558507 AHAUBJRIXRHFSJ-LTUZQPMLSA-O 779.073 11.460 5 1 KKBF endogenous,in-man COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 85953264 ZFYHXIKAAWDVBG-UDAUEHHFSA-N 566.914 12.397 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 86023762 QOXCNWZDKKXAOL-PLTMTNBHSA-N 636.914 6.879 5 1 KKBF in-man CC1=CC=CC(C)(C)/C1=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)=C[C@H](O)CC1(C)C 102191985 MSJNXGZSUAPJJA-HRHORWMMSA-N 548.855 11.129 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4F)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198848 BRTKEDXMWRASTR-UHFFFAOYSA-N 543.580 6.611 5 1 KKBF CN(Cc1ccc(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)cc2)cc1)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)O)c1 150521905 NOXUECLAWDVXPL-YENFCHKLSA-O 927.471 6.611 5 1 KKBF CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 150628274 ZVSVCQRFPGISBM-YSOHKFEHSA-N 672.727 5.857 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCCc3ccccc3)c2cc1OC 163914833 FLILYYUNHXBVQM-UHFFFAOYSA-N 722.931 8.248 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Nc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 219549684 ANIUXKDDUCTIIX-UHFFFAOYSA-N 931.000 9.605 5 1 KKBF CC[N+]1(CCCOC(=O)[C@H]2[C@H](c3ccccc3)[C@H](C(=O)OCCC[N+]3(CC)CCCCC3)[C@H]2c2ccccc2)CCCCC1 261515679 FXOXTULDVBQKNV-AJGRPYLISA-N 604.876 6.708 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cccc([N+](=O)[O-])c5[nH]4)c3)cc2)c1 586880964 RPKWENQFRTUPEO-UHFFFAOYSA-N 523.457 5.567 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586933553 QIEZWYWYVOECJC-DIPNUNPCSA-N 722.871 8.041 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc1 586953931 SYHPPDYUNWOCOO-WUKNDPDISA-N 633.730 6.167 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587047893 BUBWCUMLPONTOM-UHFFFAOYSA-N 639.064 6.808 5 1 KKBF O=C(NC1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237691 LUXQYLGGQQOVBP-UHFFFAOYSA-N 541.611 6.204 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1cc(C)ccc1[N+](=O)[O-] 587575644 JXNPUVABIFXBRH-WNJJXGMVSA-N 513.502 5.899 5 1 KKBF COc1cccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)F)c1 587620296 ULTDNEHXSRHBHV-UHFFFAOYSA-N 531.493 5.009 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663732 OEYHGRHYIQGPJX-HXUWFJFHSA-N 560.655 5.565 5 1 KKBF O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1C/C=C/c1ccc(-c2cnc3ccccc3n2)cc1 653820953 AISWGAKLNYESSM-AATRIKPKSA-N 511.541 6.295 5 1 KKBF O=[N+]([O-])c1ccc([C@@]2(c3cccc(Br)c3)c3ccsc3CCN2Cc2cccnc2)cc1 962993465 BRCNTRLFONHZEX-RUZDIDTESA-N 506.425 6.164 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccn2Cc2ccccc2[N+](=O)[O-])N1C(=O)c1ccc(Cl)cc1 963017110 WAMQIBJRTMUIDH-XTEPFMGCSA-N 554.990 5.820 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccccc2OCc2cscn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230334 XNMRUCSKELZXLF-IZEXYCQBSA-N 694.678 6.594 5 1 KKBF COc1cc2ccccc2c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1OC 963235932 MBIVVQASXOZOEJ-GMCHKSTQSA-N 691.649 6.729 5 1 KKBF C[C@@H]1CSc2ccc(Cl)cc2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240597 RBGMWODBKPRQCS-QTLKNFFQSA-N 688.114 7.108 5 1 KKBF O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 1772629148 TZQSTWDEVIPVKJ-UCQKPKSFSA-N 500.511 5.823 5 1 KKBF CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC(C)(C)N1[O] 1857543356 WWOGYCVPNPHFGR-UHFFFAOYSA-N 658.139 6.875 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 774323 RJDUTGKNGDLLJN-UHFFFAOYSA-N 515.522 5.189 5 1 KKBF COc1cccc(-n2c(N)c(-c3nc4cc(C(F)(F)F)ccc4s3)c3ccc([N+](=O)[O-])cc3c2=O)c1 1861469 STLGOJJJAACMCT-UHFFFAOYSA-N 512.469 5.785 5 1 KKBF CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2C(=O)c2ccccc2)ccc1O 5579449 CBUVBCRJHVTISE-MHZLTWQESA-N 600.653 5.800 5 1 KKBF CCO[C@@]1(c2ccc(C)cc2)Oc2c(Cl)c(OC)cc(OC)c2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654257 TVSWOSIKELBANT-WUFINQPMSA-N 620.511 7.114 5 1 KKBF O=[N+]([O-])c1ccc2[nH]cc(C(c3cn(-c4ccccc4)nc3-c3ccccc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1 44032143 YEYRESDUWUDTDR-UHFFFAOYSA-N 554.566 7.499 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2 49757220 UXDKFOLHVRBYPP-UHFFFAOYSA-N 595.656 6.109 5 1 KKBF O=C(NCCc1cccc(F)c1)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 82135853 CNPJFFYNMIICOB-UHFFFAOYSA-N 519.964 5.471 5 1 KKBF O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@H]2CCN(S(=O)(=O)c3cccc4ccccc34)C2)s1 84690827 POWWGDXZERDDKC-OAQYLSRUSA-N 556.109 6.176 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190660 MVLUTBIWWXDWLJ-VPSLOSQYSA-N 541.677 7.334 5 1 KKBF COCc1ccc(C2=Cc3nc2ccc2[nH]c(cc2-c2ccc(C[n+]4ccccc4)cc2)c2nc(ccc4[nH]c3cc4-c3ccc(C[n+]4ccccc4)cc3)C(c3ccc(C[n+]4ccccc4)cc3)=C2)cc1 150543190 NORZPORPTBJDOP-UHFFFAOYSA-N 935.168 11.980 5 1 KKBF CC(C)[C@H]1C[C@H](O)[C@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 150560097 CSAXWNVQLFZOIN-ZQAQNSFISA-N 876.929 17.746 5 1 KKBF COc1ccc(-c2ccc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)o2)c([N+](=O)[O-])c1 150571570 XFOTWYMPFPQVIC-AREMUKBSSA-N 627.635 7.268 5 1 KKBF COCCOc1ccc(-c2c3nc(c(-c4ccc(OCCOC)cc4)c4ccc([nH]4)c(-c4ccc(OCCOC)cc4)c4nc(c(-c5ccc(OCCOC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150585163 ZGWQHFTZFBNMLI-UHFFFAOYSA-N 911.068 11.424 5 1 KKBF CC1(C)C(/C=C/C2=C(Oc3ccc(CCC(=O)O)cc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21 167566207 YSBIMBNVFDDBKM-UHFFFAOYSA-Q 946.266 8.447 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/C2=C[C@H](C)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 263621301 YRMDXLDAZBQLBK-JVMYCFDESA-N 568.886 10.403 5 1 KKBF in-vitro c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCCCCCC23CCCCN2CCCC3)cc1 299824904 FAEDIFWTJXLJRY-UQQUJRAVSA-N 583.824 9.134 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586899331 YIQKJOSZWFUEOS-IYUNLOOISA-N 608.267 10.065 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(F)cnc4[nH]3)c-2cc1F 587171740 ATFXNGISCBOJIE-UHFFFAOYSA-N 699.693 7.530 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@@H]1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2 587342713 PHYGQLIIEMKQLV-UCGGBYDDSA-N 590.604 6.246 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 587538375 AERRSZSLTFDOAQ-BVAGGSTKSA-N 518.319 5.968 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752314 QWMHJAGGMJHIMU-NPMABZOXSA-N 502.340 5.706 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H](CCC(=O)OC)[C@@H]3C 587808331 YIFHCMDRSQZZLQ-SKDLYFCHSA-N 762.768 9.991 5 1 KKBF CCCCN(CCCC)CCCCOc1cc2oc3cc(OCCCCN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653759948 IMUVAEVDJNPGMS-UHFFFAOYSA-N 777.144 11.800 5 1 KKBF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963185302 BJOXBAXQLAZFTG-QMHKHESXSA-N 581.887 6.055 5 1 KKBF Cc1cc([C@]2(C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F 963211125 ANYMSPSQADYSIG-XYFQYJLHSA-N 681.551 6.722 5 1 KKBF CCCCCOc1ccc([C@]2(c3ccc(Cl)nc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229278 UDPKWLYVFFPNPC-GVICWXJLSA-N 779.202 8.378 5 1 KKBF CC[C@]1([C@H]2C(=O)CC[C@@H](c3cccc(Oc4ccccc4)c3)C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230697 HMCDURPVIMDSIN-XOXZXCMSSA-N 811.800 8.199 5 1 KKBF CC(C)=C[C@@H]1C[C@@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 2356478766 QSAFXQIKPWJREW-NNIOICJLSA-N 620.610 7.038 5 1 KKBF CC(C)(C)c1ccccc1-n1c(=O)c2ccc3c(=O)n(-c4ccccc4C(C)(C)C)c4ccc(c1=O)c2c34 1653395 NCICBBPVHVNRCC-UHFFFAOYSA-N 502.614 6.279 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2482854 QGJUEPRYBZTUPB-UHFFFAOYSA-N 535.837 6.538 5 1 KKBF O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br 3993416 HNKQMVOZECJOHN-XMMPIXPASA-N 711.269 10.237 5 1 KKBF C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)cc1 13524889 XBRRCRBXGRSKKD-UHFFFAOYSA-N 527.729 7.544 5 1 KKBF CC1=CC=CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 40164407 HBHHQQIZEXNSHZ-HUPPYZCFSA-N 550.871 11.209 5 1 KKBF endogenous,in-man COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC 49784728 WEKPBIWDHVJAHJ-IBGZPJMESA-N 549.553 5.412 5 1 KKBF CC(C)C[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CC(C)C 95542084 LMBKWJKGISNKRQ-NSIYGSDQSA-N 775.878 5.227 5 1 KKBF Cc1oc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 105198036 NJRRZKPTVKGQKC-YYFYUNHHSA-N 509.610 7.165 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCF)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165261597 DESPEKQEDGYMPF-UHFFFAOYSA-N 895.445 9.069 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 257565359 VIOJJXRZEGPFSJ-OWPSJKAYSA-N 618.899 7.924 5 1 KKBF endogenous,in-man CNC1=C([N+](=O)[O-])[C@H](c2ccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2)c2cc([N+](=O)[O-])ccc2O1 473082150 GIFSKDGDEUXYAF-HHHXNRCGSA-N 573.009 5.313 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(OC(=O)c3ccccc3F)c2c1 587620644 WGHOTPZRFNPQPK-UHFFFAOYSA-N 541.557 5.541 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587750092 GKONQKKKEQUVHB-HJWYETAXSA-N 553.428 7.117 5 1 KKBF CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O 936069872 PDOUICUKTQRPHO-SYEIDHCISA-N 819.177 11.530 5 1 KKBF in-vitro CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CCC[C@@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962703269 FZKXOAKXZUJSMR-FXAGJUNHSA-N 524.589 5.623 5 1 KKBF Cc1ccc(-c2ccc([C@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)c3cc(Cl)c4c(c3O)C(=O)O[C@H](C)C4)o2)c([N+](=O)[O-])c1 962944907 GDHBJZFNOABNDD-OGUXKEJASA-N 617.010 5.865 5 1 KKBF COc1ccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963216042 OIYUSWZXNUEPTG-FCVQRMQESA-N 773.707 6.698 5 1 KKBF Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn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c1cccc(CNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 2481456 CHPYKRHIARCGOO-UHFFFAOYSA-N 528.348 6.171 5 1 KKBF C[C@@]1(CNCc2ccccc2)C[C@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cc1ccc(O)cc1 6040561 UAOSXJFTICMPKG-JKYYMCRXSA-N 563.698 6.555 5 1 KKBF Cc1cc(OCCCCCCCCCCCC[N+](C)(C)Cc2ccc([N+](=O)[O-])o2)c(C(C)C)cc1Cl 59721351 JTIQWMPARVIIGK-UHFFFAOYSA-N 522.150 8.829 5 1 KKBF CC1(C)C(/C=C/C(Br)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Br)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Br)cc21 95562566 ZTGUDDGBFMVGSP-UHFFFAOYSA-N 792.563 9.297 5 1 KKBF COc1ccc(CC[N+](C)(C)[O-])cc1[C@H]1CC(C)=C[C@@H](c2cc(CCN(C)C)ccc2OC)[C@H]1C(C)(C)O 143092550 XSNVSMMJCXGEQW-WTNLLYQRSA-N 524.746 5.529 5 1 KKBF CCOCCO[C@@H](C)C1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c4C)C(C)=C3[C@@H](C)OCCOCC 150616809 MQPJVTJRDGCRGX-XDSPJLLDSA-N 883.192 6.897 5 1 KKBF COc1ccc2oc3c4c(cc(OC)c3c(=O)c2c1)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C 169356941 FAZZBVWXPKVMGW-NNRIDPSWSA-N 732.779 5.874 5 1 KKBF O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1C[C@@H](O)COc1cccc2[nH]c3ccccc3c12 299863449 OYIOHEAIQRDUQW-HXUWFJFHSA-N 506.518 5.046 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1Cl 586949179 SYQJBCVUKXHOQB-UHFFFAOYSA-N 537.779 5.363 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587072405 VRXXKMLWXSULQU-UHFFFAOYSA-N 594.410 7.881 5 1 KKBF C[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccccc1C(F)(F)F 587096502 CENITIQPPQMAOE-AWEZNQCLSA-N 544.485 7.016 5 1 KKBF CCCC[C@@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199486 JHDZUSAPCIHVTB-YTTGMZPUSA-N 541.655 7.772 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587339166 FIYRAHOZTKTBSJ-DUAXJOJISA-N 581.552 5.992 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)[C@@H]1c1ccc(F)cc1 587370663 AKRBFURZIBESBM-VEEOACQBSA-N 565.582 6.683 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587435868 JLPSIHWUDARTDT-ZYYGIQTASA-N 946.063 7.484 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587548374 WLAZJTOSCWASAZ-LEAFIULHSA-N 501.922 6.476 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1 587615467 XMIIZZWEZOVJSR-RPLLCQBOSA-N 519.962 6.949 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccc(F)cc3)c(CCCC3OCCO3)c2c1 587620262 AMCHXWGZQUNDSJ-UHFFFAOYSA-N 569.611 5.311 5 1 KKBF Nn1c(SC[C@@]2(c3ccccc3)NC3(CC3)Cc3ccc(Br)cc32)nnc1-c1ccc([N+](=O)[O-])cc1 961611700 CTTNJVHCWNDLFF-SANMLTNESA-N 563.481 5.044 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cccc(OCc3ccc([N+](=O)[O-])cc3)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679950 QJHWRWZTFVPRHN-PMERELPUSA-N 592.570 6.998 5 1 KKBF CCC(CC)[C@]1(c2ncco2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963013223 IEMHDIFHRSFWJY-DHIFEGFHSA-N 506.606 5.502 5 1 KKBF COc1cc(C[C@]2(C)c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])cc1OC 963086564 AGJVZRKTCAMCGK-HCJVMEMPSA-N 628.725 7.373 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](COCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227739 DVKQVKYBRDXMHF-NSOVKSMOSA-N 625.590 5.727 5 1 KKBF Cc1nc(-c2ccccn2)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242169 WRGUHNQFIRPCKN-UXCMTWRGSA-N 693.694 6.559 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](CCC(C)(C)[N+](=O)[O-])(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369388 XLIACEBDNJPPJZ-WNOXWKSXSA-N 699.598 7.583 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2c(Cl)cccc2Cl)cc1 774227 SWROBENZPOGTMD-UHFFFAOYSA-N 556.358 5.933 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4045684 BTJZGXCQQXGJDJ-AOYPEHQESA-N 571.417 5.147 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(OC)cc1 28654281 CSFRTUCDLGCBRB-IZLXSDGUSA-N 636.510 6.815 5 1 KKBF COc1cc([C@@H]2c3cc4nc5cc6ccccc6cc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O 29207849 VIBHMEQHHFOTNK-FGOXNAHJSA-N 628.641 6.655 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29395867 JPEQSZXTYMBFBV-YADHBBJMSA-N 508.600 6.055 5 1 KKBF CCCN1CCC(CNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1 96938554 NWSIDPXDGPMSIU-UHFFFAOYSA-N 501.553 5.678 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2c(Br)c(OC)ccc12 103174776 QRVNAPDGSFPNQU-HXUWFJFHSA-N 608.371 6.377 5 1 KKBF Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C1CC1 150536449 ZJWUDKVSFNEIAK-KXQOOQHDSA-N 934.585 10.377 5 1 KKBF COc1cc2c(cc1OC)C1c3cc(OC)c(OC)cc3CC[N+]1(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150567073 USOIDTVWAAUCBV-RHXSKWBMSA-N 975.573 7.758 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 163562202 CJPVNHQLZAKHOV-MUUNZHRXSA-N 666.845 5.932 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCN(C(CF)CF)CC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165340998 YFEKEVMNLJYYCJ-UHFFFAOYSA-N 974.931 9.066 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627340 NFFMCPGBBPDGGR-XVMAXHTASA-O 795.116 12.074 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O)C(C)(C)C[C@@H](O)C1 255213644 GRSPARSXNHKGDG-GYDFSDGFSA-N 584.885 9.507 5 1 KKBF CC[N+](CC)(C[C@H]1CO1)C[C@@H](O)COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@@]13C=C(C(C)C)[C@@H](C[C@H]1C(=O)OC[C@@H](O)C[N+](CC)(CC)C[C@@H]1CO1)C[C@H]23 299841127 YBVPPANMMXJUFY-PSQPMKSXSA-N 747.071 5.137 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586902256 KIKLDSOTMQKTJV-YRWVLULESA-N 587.849 9.720 5 1 KKBF COc1cc2c3c(c1)O[C@](Cc1nc4ccccc4c4ccccc14)(c1ccc(N(C)C)cc1)[C@@H](C2)C3=O 587427179 CEZDDRKBDRPGBG-VCTRWQRLSA-N 500.598 6.348 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2c1 587620742 ZQRAFBGODMGGNP-UHFFFAOYSA-N 564.498 5.345 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cccc(Cn4cc(Cl)c([N+](=O)[O-])n4)c3)c(=O)c3ccccc23)cc1OCC 587668854 NVCJUCFBKMACAG-UHFFFAOYSA-N 573.993 5.356 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587724164 FEEHZVAYZMAHCY-BSEYFRJRSA-N 503.343 6.012 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1ccc(SCc3ccccc3)c([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679912 UIWIBSDZTMOBHV-LJAQVGFWSA-N 608.638 7.711 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682281 WDRSGJYMZOTFED-MUUNZHRXSA-N 673.507 8.332 5 1 KKBF CC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@H](C)[C@]12N[C@H](C(=O)Nc1ccc3[nH]c4ccccc4c(=O)c3c1)Cc1ccccc12 963005804 ABQMXVBZFQANPG-LEVALBFWSA-N 617.749 7.041 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(CN3CCCC3)c2)(C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219425 HNEPPJBZGRXAFI-JYBRNLSSSA-N 746.817 7.889 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](C=C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226758 PZQDWPMILIGSOO-VPUSJEBWSA-N 599.596 6.401 5 1 KKBF CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)c3ccc([N+](=O)[O-])cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C 1857537361 PJHBDHGFQUNGGN-AZAGJESWSA-N 899.132 7.534 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356552014 ZVKXPPXCNUMUOR-BHGKJXTFSA-N 600.884 8.718 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356707067 YEWLELSMUHRXKD-LHEWISCISA-N 594.880 10.672 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3ccc(N(C)C)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(N(C)C)cc3nc12 26401141 MYPZDVVHDGNPMT-UHFFFAOYSA-N 641.820 6.093 5 1 KKBF Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 27760426 PFHXISHALSDKPN-RPBOFIJWSA-N 574.486 6.177 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCC[N+](CC)(CC)CC)c2)[C@H]1O 28522512 GBFYFGSAWNABGK-CZNDPXEESA-N 587.891 6.655 5 1 KKBF CCn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1 49762410 FGMPGGFGMLNIKS-UHFFFAOYSA-N 573.675 6.973 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85925699 RXRDUVZIGPRFRB-CJAWRRMESA-N 584.885 9.999 5 1 KKBF in-man O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1cccc([N+](=O)[O-])c1 95538199 VQUYUKWTXHYIQA-UHFFFAOYSA-N 740.728 6.152 5 1 KKBF Cn1c2c3c(ccc2c(=O)c2c(O)cc4c(c21)C=CC(C)(C)O4)O[C@@](C)(/C=C/c1c(O)cc(O)c2c(=O)c4cccc(O)c4n(C)c12)CO3 162298288 PAUHEDRJXMTAAA-ZSIWLPEDSA-N 660.679 5.947 5 1 KKBF O=S(=O)(NC(=S)NCc1ccccc1)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc23)cc1 473123278 VARYYKGYXQLULK-JGCGQSQUSA-N 616.768 7.295 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1)C(C)C 586919627 GWXYQHJWXUBNPH-GUTZRAOOSA-N 737.882 9.382 5 1 KKBF Cc1cc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c2cc1[N+](=O)[O-] 586949715 YIQYOVZCPVKPFC-UHFFFAOYSA-N 500.536 6.040 5 1 KKBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c([N+](=O)[O-])cc(Br)cc5[nH]4)[nH]c23)cc1 586953828 SMTGDRTXYDKHLN-UHFFFAOYSA-N 542.371 5.191 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C3CC3)c2c1 587618095 NLMJWJUVDDNVLD-UHFFFAOYSA-N 542.411 6.192 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Br)c(-c3c(F)cccc3Cl)c2c1 587620673 XMTCDZTUORSKFU-UHFFFAOYSA-N 630.879 7.775 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800123 AEJAMLDZAZPAOD-NUNMAMQASA-N 806.777 9.617 5 1 KKBF COc1cc2c(cc1OC)[C@]1(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc31)[C@H](c1ccc([N+](=O)[O-])cc1)CC2 962720584 UTVLMEILTQNWES-AVHWCYKHSA-N 560.500 5.342 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 962984519 DIDACBPDQAOWEP-XIFFEERXSA-N 619.045 6.731 5 1 KKBF CCOC(=O)C[C@@]1(c2ccc(Br)cc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216794 CGJMSQSUCHTWNN-JADSYQMUSA-N 764.513 6.567 5 1 KKBF O=C(Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OCCCCc2ccccc2)cc1 963231816 ZJGGVIOEFWZPTC-FTCUTNNBSA-N 956.925 8.313 5 1 KKBF O=C1c2cc(Br)ccc2N(Cc2ccc(Br)cc2)S(=O)(=O)[C@H]1c1cc(Cl)c(Cl)cc1[N+](=O)[O-] 72142537 OEUKYLBPJCKTQJ-NRFANRHFSA-N 635.117 6.701 5 3 KKBF COc1cc(-c2onc(C(C)(C)C)c2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 775858 KPVUHSRSCLCJIP-UHFFFAOYSA-N 523.464 5.393 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4217066 IHYVTFZXYZLZGO-KAYWLYCHSA-N 543.617 5.002 5 1 KKBF CC(C)N(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2-c2ccccc21 40899214 CZHHZJOQXSSRHV-UHFFFAOYSA-N 512.654 5.547 5 1 KKBF C[C@@H](Nc1cc2oc(-c3ccc(C(=O)N[C@H](Cc4ccccc4)C(N)=O)cc3)cc(=O)c2cc1[N+](=O)[O-])C1CCCCC1 72110978 OIOCBKSLAOGAQC-NFQMXDRXSA-N 582.657 5.575 5 1 KKBF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)OC)C[C@H]([N+](C)(C)C)[C@H]3O)[C@@H]2C)CC=C1C 85599466 JZEDITNLXJTBBV-VPJYUEKXSA-N 530.770 5.233 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4[C@@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O 150535440 PDVIXLIAXMJOBZ-AWSIMMLFSA-N 951.042 9.138 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Br)cc4)o3)C2)cc1OC 150571580 DXVIUUYRORGHGA-RUZDIDTESA-N 631.508 8.114 5 1 KKBF C[N@+]1(CCOCCOCCN)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)[C@@]%223C1)[C@@H]4[C@@H]7c1c-8c(c-%16c(c1-%24)[C@@H]%23[C@H]%17%20)[C@@H]%15[C@H]9%12 253908069 XKPFFAYLCHGNMK-YRPREOITSA-N 915.987 12.541 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/C[C@H]2CCCN3CCCC[C@H]23)cc1 299839963 UESKUWXHNZXCQX-MNALCFIGSA-N 513.689 7.039 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1)C(C)C 586921680 UCDQMENLGWZMNB-LNAMJWPSSA-N 735.906 10.592 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587054401 KILPSDXLVQFHRQ-NDEPHWFRSA-N 604.111 5.251 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587077693 YGEMMUOCUNLJIX-MHZLTWQESA-N 551.942 6.115 5 1 KKBF COc1c(F)cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1F 587135216 VKKCAMGYKLQFIV-UHFFFAOYSA-N 514.440 5.799 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)(C)C 587206675 XSPPSBSXAQDPLI-SANMLTNESA-N 571.630 6.327 5 1 KKBF C[C@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550187 VDHWWAHYPYBMSW-IQMFZBJNSA-N 504.278 5.255 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccncn3)c2c1 587621094 NQRNHBPBGFBRTJ-UHFFFAOYSA-N 519.514 5.149 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3OC)c(=O)c3ccccc23)cc1OCC 587670830 UGQYWCOCDOJDAM-UHFFFAOYSA-N 616.652 5.568 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587743725 BJZFGDNNQCASMB-BSEYFRJRSA-N 500.368 5.741 5 1 KKBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587786064 BZCSOJSNNZCXNJ-UHFFFAOYSA-N 674.618 6.819 5 1 KKBF COc1ccc(CCCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 587925955 UNNHNQHNVBTMFF-UHFFFAOYSA-N 550.567 6.037 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962663537 JYQMBLBETCDVEG-JHIPEVQNSA-N 553.615 5.232 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@]2(CC[C@@H]1C(=O)O)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963214664 LPVBNEGMSURIMN-XAGDUGDPSA-N 718.672 5.148 5 1 KKBF Nc1ccc2c(c1)[C@]1(C=CO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228902 FLBBTBFIJAUOFC-OOOSNSGVSA-N 636.573 5.201 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc3ccccc3oc2=O)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237289 OBRUBDTZEQBNGA-UVMFRMCBSA-N 717.565 6.381 5 1 KKBF COc1ccc(Br)cc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(O)nc23)o1 1857645182 OMZCPXGUQCTETG-JXMROGBWSA-N 516.351 5.754 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccccc3Cl)c2c1 1857761209 NTJXTSMWRIJUOZ-AREMUKBSSA-N 512.462 6.202 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 2356766304 VVFBOZZJPYSOOO-YNOSRJHOSA-N 622.843 6.321 5 1 KKBF CNC[C@@H]1C[C@@H]2C[C@]3(O)[C@H](O[C@@H]2[C@H](C2(c4ccc(O)cc4)CCC4(CCCC4)CC2)[C@@H]1O)[C@@H](C(=O)Oc1c(CO)[nH]c2ccc4cc5ccccc5cc4c12)O[C@]3(O)CO 2356775415 LEFOSBAADPZHJO-LKJUEMLWSA-N 820.980 5.451 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 774441 VIYNZNSOIJPLHA-UHFFFAOYSA-N 557.481 5.891 5 1 KKBF COc1cc(C(=O)Oc2cc3c4cc(OC(=O)c5cc(OC)c(O)c(OC)c5)c(=O)c5cccc(c6cccc(c2=O)c63)c54)cc(OC)c1O 26655354 NEYHKIHHOHUKQN-UHFFFAOYSA-N 674.614 5.779 5 1 KKBF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 28638425 QFWMQTZDFZRODH-VBKBYABBSA-N 639.668 6.728 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393646 SVEUMCABKLHKAQ-RPWUZVMVSA-N 536.654 6.835 5 1 KKBF COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3cc(O)c(c(OC)c3CC[N+]1(C)C)Oc1cc3c(cc1OC)CC[N+](C)=C3C2 42920177 IGCBNXDEKFYRII-HKBQPEDESA-O 622.762 6.463 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549730 HXMKDDKWRMCIPU-BSVLZEFKSA-N 561.594 5.313 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 100778242 DJOWTWWHMWQATC-KASUFMSSSA-N 602.900 8.713 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C\C=C/C(C)=C\C=C/C=C(C)/C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238785874 OENHQHLEOONYIE-INJHJZNRSA-N 536.888 12.606 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 255287489 ZORQKKBTVVCHRR-ADOVYSKQSA-N 586.901 9.983 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cncc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586923615 VNRHDNITKQNYHT-AREMUKBSSA-N 615.539 5.780 5 1 KKBF O=C(NCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1cc2c(s1)CCC2 587034757 LENLLJYLYRMKES-UHFFFAOYSA-N 551.580 5.325 5 1 KKBF COc1cc(C(=O)Oc2ccccc2-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1[N+](=O)[O-] 587098280 PQUBJKGTADXOLO-UHFFFAOYSA-N 516.509 6.558 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc6nc7ccccc7nc6cc5[nH]4)c3n2)cnn1C 587128963 GKRGVSKINKJYGT-UHFFFAOYSA-N 535.562 5.976 5 1 KKBF O=S(=O)(Nc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Cl)c1ccc(F)cc1 587171185 MBEIPWCBIITKTR-UHFFFAOYSA-N 503.946 5.920 5 1 KKBF Cc1ccc(NC2(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CCCC2)cc1 587237545 SQQSXHHEPBKUCW-UHFFFAOYSA-N 545.595 7.035 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4cc(OC)c(OC)cc4N/C3=C/Cl)c2c1 587617654 IDEXTQKXFVYRIA-CFRMEGHHSA-N 614.036 5.321 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(Nc3ccc(Cl)cc3)c2c1 587618775 UTCJRKTUCYBBLS-UHFFFAOYSA-N 549.008 6.950 5 1 KKBF O=[N+]([O-])c1ccc([C@]2(c3cccc(Br)c3)c3ccsc3CCN2Cc2cccnc2)cc1 962993467 BRCNTRLFONHZEX-VWLOTQADSA-N 506.425 6.164 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12 963156328 ZWEWMGALSNGOHT-AFOVCENSSA-N 550.633 5.640 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(Cl)cncc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221025 JOYXUCAKKPCOEE-OZXSUGGESA-N 651.415 6.260 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)cc1 963731817 PNXFJNANTUCBIA-JKNORYIRSA-N 773.755 5.196 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857539198 OLLFTLAGWNYGAR-CPJSRVTESA-N 647.776 6.872 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2cc3ccn4c5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)C(C)C)[nH]6)ccc5oc(c2)c34)[nH]1)C(C)C 1857767406 BXZRWHFFOYSOHE-VFSRNBGCSA-N 791.910 6.707 5 1 KKBF COc1ccc([C@H]2CC(Cn3c4ccccc4c4nc5cc(Cc6ccc7nc(-c8ccccc8)c(-c8ccccc8)nc7c6)ccc5nc43)=NN2C(=O)c2ccc(Cl)cc2)cc1 1857773306 LXQQTUQFECUZSK-QSCHNALKSA-N 840.387 11.911 5 1 KKBF O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1 1857774075 CFTPVHFNZPGCHE-UHFFFAOYSA-N 552.034 6.188 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C 2356473326 BIAXCAJWQUJNIG-NYBXNBPWSA-N 861.170 8.251 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356529128 UVPYSBFJYUREBT-LDLOPFEMSA-N 552.887 11.599 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCNCCCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 3942184 RDHISUVUWRZIJR-UHFFFAOYSA-N 662.790 6.931 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)[C@H]1CC[C@@](C(=O)OC3C[C@@H]4CC[C@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2 8035397 LIIILPIXOYWUHW-JBDCLKQESA-N 600.844 6.256 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(OC)cc1 28654228 ZJFXFHQQKHRIAW-FTJBHMTQSA-N 542.013 6.144 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85561581 QXFLCSRGTJSRSB-FHXFQLHXSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CN(C)c1ccc2c(-c3ccc(C(=O)NCCc4ccc5c(c4)C(C)(C)[C@@]4(C=Nc6c(ccc7ccccc67)O4)N5C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 95547770 GHZKSLHNTOXULA-GGCSAXROSA-O 784.937 8.345 5 1 KKBF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7cc([N+](=O)[O-])ccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 96903382 AQIISDOIMBKCRL-KCDITZHISA-N 585.789 8.438 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CS[C@H]2c2ccc(Cl)cc2)c2ccccc21 103079411 CUKMISSCJRURRR-NDEPHWFRSA-N 501.055 6.561 5 1 KKBF C[C@@H]1[C@@H](NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175823 UZGAGGIOHQQGJI-KQZCLQPXSA-N 534.060 6.160 5 1 KKBF CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC 150562300 GQJQPGHLMIZLHW-HYURLIJASA-O 779.073 11.460 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@H](OCc3ccccc3OS(=O)(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@]23Cl)OCO4)cc(OC)c1OC 150589278 LAHDPBKEYHNBOC-JZVMGXJFSA-N 740.139 5.671 5 1 KKBF CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4CC)c4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)NCCOCCOCCO)=C5C)c(CC)c4C)C(C)=C3CCC(=O)NCCOCCOCCO 150612028 GHXCVAQUVRBBIP-UHFFFAOYSA-N 950.235 7.930 5 1 KKBF COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 169356904 QFOXEXHDCCSLPE-WSFUGTEQSA-N 746.806 6.183 5 1 KKBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c4cccnc4c4ncccc4c3[nH]2)C[C@@H](C)O1 586968836 RDZYGMNCVBRLDX-IAGOWNOFSA-N 507.623 5.508 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c12 586975159 BCSYNBHCDUOBSU-UHFFFAOYSA-N 594.101 7.328 5 1 KKBF N[C@@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@H]1c1ccccc1F 587157327 SNBHLJBMYAUXSI-JRPXNJEYSA-N 521.504 5.326 5 1 KKBF O=C(Nc1cccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587244712 SDECVCNZXHTECF-UHFFFAOYSA-N 545.642 8.821 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2ccccc2C(=O)N2CCCC2)c([N+](=O)[O-])c1 587573828 DGUWUWAFKIPZAX-FIBWVYCGSA-N 552.539 6.032 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c(Cl)cccc3Cl)c(C)c2c1 587617110 AJGCQVBQNKFWPR-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@@H](C(=O)O)c3ccc(C(C)C)cc3)c2c1 587618437 PRWHEGHWDSIDDQ-NDEPHWFRSA-N 634.110 7.546 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4ccccc4c3)c(CN3CCOCC3)c2c1 587621713 ZVHBPAZPOQWFPG-UHFFFAOYSA-N 572.643 5.538 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(-c4cccc([N+](=O)[O-])c4)nc4c3c(C)nn4C)c(=O)c3ccccc23)c(O)c1 587667724 RNVBHLIBGAMXAQ-UHFFFAOYSA-N 603.639 5.469 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@H](O)CSc1nnc(-c2ccccc2F)c(-c2ccccc2F)n1 653842772 ONUVNFRXWIATAQ-IBGZPJMESA-N 569.593 6.653 5 1 KKBF Oc1c(Br)cc(Br)c2nc3cc(Br)c(Br)cc3nc12 653894988 AFNWOKAEOJCYNR-UHFFFAOYSA-N 511.793 5.539 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccccc2)N1 962929895 VGZGNATWJVLQSB-AHKZPQOWSA-N 514.559 5.932 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1[nH]c2ccccc2c1Nc1ccc([N+](=O)[O-])cc1 963154543 XYLKTPZGBHWOMJ-DENIHFKCSA-N 535.582 5.612 5 1 KKBF CC(C)(C)[Si](C)(C)n1ccc2cc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cnc21 963227532 QDRXASHJTRPBPO-CDZUIXILSA-N 735.826 7.761 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccc(Br)cc3)c2c1 1857641312 IIEXTTDFXWXICP-AREMUKBSSA-N 556.913 6.311 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356433150 YSGAYBLYIWOPCW-HPQWBAPISA-N 660.892 7.369 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356614509 XKZNJISAWCILGX-KLESUSOLSA-N 552.887 11.433 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@@H]6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@@H]3C 2356874341 YVHBQBUDTDFZNL-PPQZXVCGSA-N 594.712 7.077 5 1 KKBF O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 59796509 NEKFFTDGRGZXKK-JYFHCDHNSA-N 592.496 5.554 5 3 KKBF aggregator COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 26467850 LPLXUEPEUAELBZ-LOYHVIPDSA-N 531.605 5.587 5 1 KKBF COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1[N+](=O)[O-] 42966831 FASLEVZZILWGJD-UHFFFAOYSA-N 607.667 6.333 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCCc3ccc(Cl)cc3)ncc2-c2ncc(-c3ccccc3)s2)c1 82163927 BKZVVZHDVJLFNQ-UHFFFAOYSA-N 514.010 7.150 5 1 KKBF CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 87515153 YLUSVJDFTAATNS-MECAXMPOSA-N 600.884 8.970 5 1 KKBF in-vitro O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 104955444 VLCAXDPCWTZJSM-UHFFFAOYSA-N 556.522 5.477 5 1 KKBF Cc1c[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)c12 165406827 HKRDBOQEYYBOFO-UHFFFAOYSA-N 880.512 9.241 5 1 KKBF O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N+]8(Cc9ccc([N+](=O)[O-])cc9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1 169289650 YLVXKWTUSBUFLM-OXHZFVDTSA-N 859.040 7.782 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2O[C@@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 169304317 HWEMHNXMYAJNGD-JCYYIGJDSA-N 526.936 6.936 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238731962 VGYBPNLGYKXQFA-URKKOURNSA-N 799.113 12.647 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cccc([N+](=O)[O-])c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 473148683 GYXWKJCOXBWLLF-STGMVKKESA-N 607.832 7.773 5 1 KKBF O=C(O)c1cc2[nH]c(CCCCCCCCCCCO)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586894483 HYRRJOXEMLDVBR-UHFFFAOYSA-N 542.632 6.891 5 1 KKBF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)c21 587031236 PSAVSFGINJPKEP-KRWDZBQOSA-N 587.657 7.804 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c([N+](=O)[O-])cncc4[nH]3)c-2cc1F 587172330 FPTNPGHTVMCGJT-UHFFFAOYSA-N 726.700 7.299 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4cc(OCCCC(=O)O)ccc4-c4c5cccc6c5c(c5cccc1c45)-c1ccc(OCCCC(=O)O)cc1C6=O)[C@@H](C2)C3=O 587443387 UWXDGKASPVDQMJ-RVIOARAJSA-N 746.768 8.372 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2[N+](=O)[O-])c(OC)c1 587507173 AWBMRVRGSFZMGQ-RUZDIDTESA-N 503.507 5.768 5 1 KKBF C[C@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569598 IMMFLIFZLWCXJQ-LEAFIULHSA-N 501.466 5.896 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587692456 KTJIXBAIYKJVTL-IPQOISQHSA-N 510.190 6.629 5 1 KKBF CCOC(=O)c1cccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 962479615 ZMNGNMBLRFEDIC-RIEGYYRVSA-N 669.690 6.719 5 1 KKBF CCC[C@@]1(C2CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227722 DREDYMAXXFYYPM-XYFQYJLHSA-N 601.612 6.265 5 1 KKBF COc1ccc([C@@H](c2c(N)nc(SCC(C)=O)nc2O)c2c(N)nc(SC[C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc2O)cc1 963228997 GJOHSVJKCPVRDV-FKMUTELNSA-N 992.018 6.502 5 1 KKBF COc1cc(OC)c2c(cc(O)c3cccc(O)c32)c1-c1ccc(O)c2c1ccc1cc(O)cc(OC)c12 1772625881 DHURNPFAIHNJFR-UHFFFAOYSA-N 508.526 6.815 5 1 KKBF C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](CC(=O)N3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5c[nH]c6nccc-6c5)c4)CC3)O[C@@H]3O[C@]4(C)O[C@]23[C@H]1C[C@H]4O 1857764285 DWKWPGCQRLCOJO-HKAWUKKFSA-N 944.077 5.501 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)c4c(O)cc(C)oc4c4c(OC)cc(=O)cc34)c2c1 2356342481 CCKOABUIUQQNAY-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C/C(=C\c5ccc([N+](=O)[O-])cc5)[C@@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1 6041362 LPQBBBAIRRNDKR-ANICRGKKSA-N 507.627 6.414 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2cccnc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27325455 FELQRVDTGNDOSI-RJNAIGRJSA-N 571.637 5.302 5 1 KKBF CCO[C@@]1(c2ccccc2Cl)Oc2c(Cl)c(OC)cc(OC)c2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654243 AGRBOTVGSWTHSF-RRPNLBNLSA-N 640.929 7.459 5 1 KKBF CCO[C@@]1(c2ccc(OC)cc2)Oc2ccc(C)cc2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654320 NGUIHSBUOXOWJC-RRPNLBNLSA-N 556.040 6.452 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(C)(C)O2 44359064 VITIHSCKNMQGJW-DTQSUABJSA-N 612.078 6.907 5 1 KKBF CC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 64549550 XMXCGERRKORXFB-UHFFFAOYSA-N 593.609 6.441 5 1 KKBF Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc1Cl 95581433 MYUQRUXXBPRYKK-UHFFFAOYSA-N 551.024 6.387 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(C)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198936 JNMPEWDBNLRLCP-UHFFFAOYSA-N 539.617 6.780 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(O)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165315014 FBGMRKAEEPYBDD-UHFFFAOYSA-N 845.419 7.884 5 1 KKBF CO[C@H]1/C=C/C=C(/C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 169718316 MZVWEZUMTIMUQK-YDZOJGORSA-N 868.985 6.266 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3cccc4ccccc34)c2)c(OCc2ccccc2)c1 299851457 GQFLCKLOFBXECI-UHFFFAOYSA-N 562.578 6.945 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011627 TWFZLCQJBYUISX-FDQSAEMMSA-N 561.079 7.499 5 1 KKBF Clc1ccc(-c2nc(-c3ccccc3)c(Cc3nc4c5ccccc5c5ccccc5c4[nH]3)s2)cc1 587013542 PXEPLZBEPUTWQY-UHFFFAOYSA-N 502.042 8.904 5 1 KKBF Cc1sc2c(c1C)C(=O)N/C(=C\S[C@H](C)c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)N2 587031793 POPGEURAWLADRV-ZXGJNYTGSA-N 624.700 6.972 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C\C/C=C/CCCCC 685933189 YWVSCSFOXQDMHS-KWVRBFHNSA-O 855.171 12.905 5 1 KKBF endogenous,in-man CON/C=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@]1(C)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963014836 KAEBVDZDJTXGON-QOKWIYLGSA-N 642.543 6.030 5 1 KKBF CCOc1ccc(NCC[C@]2(c3cccc([N+](=O)[O-])c3)c3cc(F)c(F)cc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963029201 BBSMYLLTEGJDPT-UMBAWLCISA-N 719.741 8.278 5 1 KKBF CSc1ccc([C@]2([C@H]3CC[C@H](C(=O)O)CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963211516 CCUIYFSARUUIKW-AFWRDJGGSA-N 753.786 7.326 5 1 KKBF Cc1cccc(N=c2ccc3c(-c4ccccc4C(=O)O)c4ccc(Nc5ccc(S(=O)(=O)O)cc5C)cc4oc-3c2)c1 2356832241 JTZASYYVYRBIFY-UHFFFAOYSA-N 590.657 7.742 5 1 KKBF O=C(NCCOc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4208453 LQNBNBOGWKMVFP-FYYLOGMGSA-N 500.338 5.189 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@H]2OC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 5543124 AABFBZYCIQMNMX-DZHDURESSA-N 597.711 7.982 5 1 KKBF C[N+](C)(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 14951221 DJBYALCJSXJBHB-UHFFFAOYSA-O 553.540 5.879 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 49708474 HWEMHNXMYAJNGD-PKTNWEFCSA-N 526.936 6.936 5 1 KKBF CCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)[C@@H](c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 49777372 ONXILTINTKXFLA-QFIPXVFZSA-N 591.486 6.876 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@H](O)CC1(C)C 85839916 DKHPMPVMENETGL-PTHMAREJSA-N 552.887 11.599 5 1 KKBF endogenous,in-man COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3cccc(Cl)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 103284243 PSGQRIXDIMIJKX-QUIJNWHWSA-N 595.007 6.007 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105175935 NJGABHIDIRRRGS-OXCRQBJNSA-N 573.694 5.914 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCCOC(C)C)c2cc1OC 163920553 UHQXEKKSLYIGGK-UHFFFAOYSA-N 676.859 7.030 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 163939018 WFJXDXWCSXJUOG-UHFFFAOYSA-N 646.745 5.145 5 1 KKBF CC[N+]1(CC)C[C@@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c%16c%17c%18c%14c%14c9c%12c9c%12c%11c%11c%19c%20c%21c%22c%23c%24c%25c%21c%21c(c=%18c%14c9c%21c%20%12)[C@H]%25[C@H]%17[C@]9(C1)C%16=C([C@H]5[C@H](C%23=C4[C@H]([C@@H]%22%19)[C@H]2[C@H]%10%11)[C@@H]%249)[C@]61C[N+](C)(C)C[C@@]%151[C@@H]%138)[C@@H]73 169293212 NGNGGBPHDITQSP-IHMMFONESA-N 905.072 12.654 5 1 KKBF COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1CCC[C@H]1[C@H](O)N3C(=O)OCc1ccc([N+](=O)[O-])cc1)N(C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@@H](O)[C@@H]1CCCN1C2=O 169362353 HIKNLMQXQQHYHR-DYRJIZOUSA-N 926.889 5.528 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 299812007 KMSFONJYUATCJB-DWJSLGLVSA-N 873.192 13.026 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)c(Cl)cc4[nH]3)c-2cc1F 587172850 NHSRDHSUOZATCL-UHFFFAOYSA-N 749.605 9.303 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587264017 QEIMXBDNCXSMIA-SECBINFHSA-N 502.243 5.604 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccccc3Br)c(C)c2c1 587616727 GBIYQYNMSMDZQF-UHFFFAOYSA-N 530.400 5.547 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587667444 JCTFQUOJHYWIEN-UHFFFAOYSA-N 613.696 5.930 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693870 KIVKVNUDCAWMFF-SFDCACGMSA-N 540.216 7.006 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1cc([N+](=O)[O-])ccc1N)c1ccccc1Cl 961773173 DVSBHZPXEAMHEU-GDLZYMKVSA-N 535.044 6.274 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978017 QDRTVCUENAOKDT-KOXFWSKDSA-N 544.938 5.116 5 1 KKBF CN1C(=O)C[C@H]2CN[C@](CCCCC3OCC(C)(C)CO3)(c3cc4ccccc4c4ccccc34)c3cccc1c32 963020021 FYAPLIWDBATWGR-CZTRJMPPSA-N 548.727 7.249 5 1 KKBF Cc1cc(C)n(C[C@]2(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)n1 963029341 YOFIWJRWRHZIPD-DHIFEGFHSA-N 584.032 5.638 5 1 KKBF CC1=C[C@]2(C[C@@H](C)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218380 RVXVGXQSMVYBAB-ZQFJHCPISA-N 599.596 6.041 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(Br)c2)(c2ccc(Cl)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222683 ZXLALUOWLNSSKG-WOGQQFDQSA-N 788.966 8.316 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225515 NRWMDPDVEXWOQZ-MSEJLTFDSA-N 802.594 8.174 5 1 KKBF C[C@]1(c2nc3ccccc3o2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229090 HAOMWPAPUFPTCR-OGVWKLGRSA-N 636.573 5.874 5 1 KKBF CCN(CC)C[C@@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529452 TVNPJKSUPYBRDK-CVYDZTKKSA-N 519.685 7.263 5 1 KKBF COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c2c1[C@@](C/C=C(\C)C(=O)O)(C(=O)O)OC2(C)C)O[C@@H](C)C4(C)C 42835739 FZCGEJLHEWDOTR-RMBUFSPCSA-N 606.668 6.194 5 1 KKBF O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1 45302291 YEFRBCLXVDSTQP-VMPITWQZSA-N 521.061 6.251 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C=C(\C)CCC=C(C)C 73316185 OAIJSZIZWZSQBC-LWRKPGOESA-N 536.888 12.938 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCC3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134962 SCAHUVFSAOLADM-UHFFFAOYSA-N 533.629 5.424 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163260 WEZSTOCFUQKOLD-RHYIPFRBSA-N 573.694 5.914 5 1 KKBF CC(=O)Oc1cc(OC(C)=O)c2oc3cc(OC(C)=O)c4oc5cc(OC(C)=O)cc(OC(C)=O)c5oc4c3oc2c1 136042198 ONZHILKXNGEYML-UHFFFAOYSA-N 580.454 5.422 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150627897 WXXGXGKLPUOTGJ-QYKFXKNISA-N 720.743 6.005 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@@H]8CC[C@@H](C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296897 UCJADMBSBUCTMC-DOIGEJQMSA-N 925.045 5.938 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)c(CO)c3C2)cc1OC 253850821 GRXXZSVDGIEXKG-GYVPOIBMSA-N 823.037 6.147 5 1 KKBF C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1 474608452 MALBMSTYSJBKNL-JFDOVZFRSA-N 524.561 5.522 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc4cccc(-c5cccc6cccc(C(=O)O)c56)c34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586883852 OIRSBEXSTQGUAF-UHFFFAOYSA-N 668.661 9.184 5 1 KKBF O=[N+]([O-])c1cc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2cc1F 586949291 SEQFBWIELZTZAL-UHFFFAOYSA-N 504.499 5.870 5 1 KKBF O=Cc1cccc(-c2ccc(Cl)c(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c1 587050488 QZZMGBSOVIONKM-UHFFFAOYSA-N 586.987 7.645 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Br)ccnc4[nH]3)c-2cc1F 587173089 UUCJSOWQOANYJP-UHFFFAOYSA-N 760.599 8.154 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 587540454 AGPQHGLUOKDJBI-ZEQKJWHPSA-N 508.313 6.513 5 1 KKBF COc1cc(NC(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c(OC)cc1Cl 587617183 BQUCAJKQNDUHNL-UHFFFAOYSA-N 574.999 5.117 5 1 KKBF CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587620862 HUDCMEHMXRYHNG-AWKUMQCDSA-N 750.805 7.970 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587697518 WKVQMJWJXOENCL-IZHWHUGBSA-N 503.799 6.593 5 1 KKBF COc1ccc(-c2ccc([C@H]3c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)o2)c([N+](=O)[O-])c1 962631856 TZDQVETUYDWCGW-WIOPSUGQSA-N 536.537 5.402 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@]21N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978018 QDRTVCUENAOKDT-LQKRRCOGSA-N 544.938 5.116 5 1 KKBF CC(C)(C)OC(=O)N1C[C@]2(CC[C@@H]1C(=O)O)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963214663 LPVBNEGMSURIMN-HBWAUCPYSA-N 718.672 5.148 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCC[C@@H](c3ccc(Cl)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220709 IKVVVFGJCPKYKI-FMBHCKQWSA-N 684.101 7.676 5 1 KKBF C[C@]1(c2cc3cccc(O)c3o2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225492 AIHRQAAVUNQDIK-XDCSYDRFSA-N 651.584 6.184 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2 1857629762 ZJHGUDAOUWWULU-FQLXRVMXSA-N 672.745 7.713 5 1 KKBF O=[N+]([O-])c1cccc([C@@H]2CC(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=NN2c2ccccc2)c1 1911578480 FEUFGATZJQYMQJ-LJAQVGFWSA-N 522.586 6.142 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2[C@H](C[C@H](O)CC2(C)C)C1 2356440827 RZOLZVCUZPBJJZ-ZYADHFCISA-N 568.886 10.237 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356725899 BSWLTLQDCPLUPH-BZSWCRIRSA-N 731.027 8.372 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4045686 BTJZGXCQQXGJDJ-RSXGOPAZSA-N 571.417 5.147 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075811 WAJGDQOWMHVVCX-UKILVPOCSA-N 526.420 6.607 5 1 KKBF CCCCNC[C@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529196 XDOIMIZZQWWCOC-WJVKJDHCSA-N 519.685 7.311 5 1 KKBF C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1 29042963 ZGTHDDFDSOWJNW-UHFFFAOYSA-N 549.779 6.181 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 49605952 ZPJPRPZXBLYWOS-UHFFFAOYSA-N 675.797 6.038 5 1 KKBF COc1cc(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)c(OC)cc1/C=C/C=C/c1cc(OC)c(/C=C/c2cc(C)c([N+](=O)[O-])c(C)c2)cc1OC 49762079 ZIMZVNKGECPTFI-UYFZKRQQSA-N 676.766 9.838 5 1 KKBF O=C1c2ccccc2[C@](OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66128786 RGEFVEQIUYNOMK-RUZDIDTESA-N 511.372 5.004 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(F)cc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 71318809 NFWZREKCNOYOJH-UHFFFAOYSA-N 581.644 5.699 5 1 KKBF C[N+]1([O-])CCc2cc(O)c3c4c2[C@@H]1Cc1ccc(cc1)Oc1cc(ccc1O)CC1=NCCc2cc(c(cc21)O4)O3 85991498 ODCQVSILQKLLGC-LLIHCOLESA-N 548.595 6.474 5 1 KKBF biogenic,in-vitro COc1cc(N[C@@H](C)CCCN[C@H](c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c2nnnn2C(C)(C)C)c2ncccc2c1 95590993 ZRUBUTBWUZCZQI-WMVDTGQWSA-N 670.775 5.027 5 1 KKBF C[C@H]1C[C@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)C1 103197470 NISXVBOPQOQMET-CWBXHPNXSA-N 572.714 5.462 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)cn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-] 150533847 SKQDXOIHVDYYHR-PSXMRANNSA-N 894.520 9.271 5 1 KKBF CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C(=O)N[C@H](C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1)c1ccc([N+](=O)[O-])cc1 150574343 ZXTFYXFYPJLDKU-IWQNTTPNSA-N 841.967 9.120 5 1 KKBF COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)C)=C4C)c([C@H](C)O)c3C)[C@H]1C 238767131 MZAKLLZLNLAOJO-HSQYWUDLSA-N 594.756 7.541 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(Cc%10ccc%11ccccc%11c%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@H]([C@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@H]8C[C@H]%119 253680133 XNLNOPNZZFRERA-XXWUZPBISA-N 867.150 10.003 5 1 KKBF [O-][N@@+]12CCCCC=CCC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4C=CCCCC[N@+]4([O-])[C@@H]31)C2 253951931 WICBUBMWBCQGEG-LBFSJBQNSA-N 580.773 6.881 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 257689600 YNNRPBRNWWIQPQ-NOCJRUOISA-N 600.884 8.970 5 1 KKBF in-vitro C/C=C1/c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 263621031 SFKCKJXMIAKQMY-APVULITISA-N 887.219 13.390 5 1 KKBF in-vitro COC(=O)c1c(Sc2c(O)cc3oc4cc(C)cc(O)c4c(=O)c3c2C(=O)OC)c(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O 299837102 PPQIFFLSOGIRFI-UHFFFAOYSA-N 662.625 5.055 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3cc(-c4ccccc4)nc4cc(C(F)(F)F)nn34)nc12 587120114 RPFDTANFJYTNHQ-UHFFFAOYSA-N 503.238 5.629 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)cnc4[nH]3)c-2cc1F 587171950 CPJIWRAINZOLIN-UHFFFAOYSA-N 749.700 8.410 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Cl)cnc(Cl)c4[nH]3)c-2cc1F 587172924 QRIDXPOSMMLKRE-UHFFFAOYSA-N 750.593 8.698 5 1 KKBF CN(CCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193091 AWTXGNBBKSQGFH-UHFFFAOYSA-N 521.371 5.657 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201397 YWFDXFWHLWRFHM-QJWGWKRISA-N 580.616 7.138 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587224316 RICWAEGBTPGFHK-SANMLTNESA-N 569.415 6.862 5 1 KKBF O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(Br)c(OCc5ccccc5)cc4[nH]3)cc2)cc1 587271955 LVVNZXXNHBBTBV-UHFFFAOYSA-N 516.351 7.272 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c24)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](C(=O)OC)[C@@H](C)[C@@H](OC)/C=C/O[C@@]1(C)O3 587491951 VJBNJSWBKPWHKM-HWKYSOPHSA-N 962.106 8.351 5 1 KKBF CN(C)c1ccc([C@@]2(Cc3nc4ccccc4c4ccccc34)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587571528 LLOVEZMZYURTLD-YYFXGUOYSA-N 552.630 7.259 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)Nc3cc(C(F)(F)F)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218978 GFDSDNHPESYCGX-UKJJDJLKSA-N 690.543 5.684 5 1 KKBF CCCCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963795351 CNRWNMHXLGRELA-YTTGMZPUSA-N 555.631 6.185 5 1 KKBF C[C@@]12CC[C@H]3[C@@H]4CCC[C@@H](C(=O)OCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)[C@H]4CC[C@]3(CC1=O)C2 1857538158 CRBSGAIFWPHIBM-VIOUMNGNSA-N 919.430 12.091 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857554593 QWRNRWKWDONTIL-OIHKZJFISA-N 635.084 5.231 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356516729 HMTLKEAGQADUSV-GAJBFHHTSA-N 869.281 11.475 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CC=C(C)C)C(C)(C)O 2356608305 KMABSCJZIWNFFA-SJARJILFSA-N 621.006 13.491 5 1 KKBF Cn1c2c(O)cccc2c(=O)c2c(O)cc(O)c(C=C[C@]3(C)COc4c(ccc5c(=O)c6c(O)cc7c(c6n(C)c45)C=CC(C)(C)O7)O3)c21 2356626910 PAUHEDRJXMTAAA-KXQOOQHDSA-N 660.679 5.947 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4044329 ULTKJENYYKBSTG-YTMVLYRLSA-N 560.651 5.384 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(C[N+](C)(C)C)c2)[C@H]1O 13673046 RSJVSTOAHIAVMH-FQLXRVMXSA-N 515.784 5.606 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 27191490 QTRVQBLCTQOIMA-KNTRCKAVSA-N 606.034 7.572 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(C)cc1 28654261 TVSWOSIKELBANT-NSOVKSMOSA-N 620.511 7.114 5 1 KKBF C[C@H](OC(=O)c1cccc2nc3c([C@@H](C)OC(=O)c4cccc(Cl)c4)cccc3nc12)c1cccc2nc3c(C(=O)O)cccc3nc12 29414451 VMSHRRXYUKAFQF-UXHICEINSA-N 657.082 8.067 5 1 KKBF O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(CO[C@H]3CCCCO3)cc2)c(C(F)(F)F)c1 72176827 ZKXJKHOTVJDSIM-LHEWISCISA-N 657.692 9.483 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C\C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@H]1[C@@H](C)C(=O)[C@@H](O)CC1(C)C 85504524 FKWBKTDOGMVXRL-XAUWTOJASA-N 584.885 9.518 5 1 KKBF biogenic,in-vitro CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95577449 LAKDCFFGKKKRHX-DMFHDPHMSA-N 586.662 7.189 5 1 KKBF CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4CC)c4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)NCCNCCN)=C5C)c(CC)c4C)C(C)=C3CCC(=O)NCCNCCN 95611931 QSCYQGZUAARQBI-UHFFFAOYSA-N 858.193 6.976 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1 95618015 CLGFMDWNSYMFRK-YXUJYRLOSA-N 598.912 9.994 5 1 KKBF endogenous,in-man CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 263614922 YLUSVJDFTAATNS-JIGINYHRSA-N 600.884 8.970 5 1 KKBF in-vitro NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]1c1c2ccccc2c(Cl)c2ccccc12 299814232 RSHYOUWYBGZAQZ-ZULDEQBTSA-N 612.085 6.873 5 1 KKBF CC(=O)N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(Br)cc1 586986709 ZVHBGEDMTUQLJR-XMMPIXPASA-N 612.436 6.027 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc(Cl)cc([N+](=O)[O-])c4F)[nH]c3cc21 587139976 UUCNAVKXTCAGMB-UHFFFAOYSA-N 629.940 6.349 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587542039 HVTLUQFKYYTSEY-LBNVMWSVSA-N 501.922 6.476 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(Br)cc3)c2c1 587618898 YIYGQVVBAJAZPH-UHFFFAOYSA-N 559.398 5.209 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(Cl)cc3)c(=O)c3ccccc23)c(O)c1 587664552 BLJWALMVAUGQCI-UHFFFAOYSA-N 676.195 7.527 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(Br)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666593 ZATBYTMBMXYAHA-UHFFFAOYSA-N 509.360 5.275 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587753709 WLYMPBMJCHRTLH-HAWMADMCSA-N 573.415 5.964 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc([N+](=O)[O-])ccc1SCCSc1ccc([N+](=O)[O-])cc1C=O)N(C(=O)c1ccccc1N)CC2 963146053 PCNFZTKFAHLPQT-WJOKGBTCSA-N 674.757 6.587 5 1 KKBF CCOc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1F 963243116 ZTAZXPINNXYUFF-WNJJXGMVSA-N 643.580 6.096 5 1 KKBF Cc1cccc2c1[C@]1(CCCC[C@@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853199 FQUHTAFNGOCKKE-UYPAYLBCSA-N 545.614 6.063 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1c[nH]c2nccc-2c1 1857599503 MIVWTBCJCNWAEJ-UHFFFAOYSA-N 904.368 8.834 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356411414 ORAKUVXRZWMARG-KLESUSOLSA-N 552.887 11.433 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CO 2356484745 GNAIEVPRRMNTBX-KXQOOQHDSA-N 570.902 10.939 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5[C@@H](O)CC(=O)OC)C(CCC(=O)O)=C4C)c(C)c3C=C 2356854964 QXUDEZGCUJQAII-YTTGMZPUSA-N 592.696 7.083 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356855015 QYHGKEOUVBHUAA-XNLCPIGASA-N 785.086 12.338 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2482592 KCCDVTMOHLBXLP-UHFFFAOYSA-N 507.949 6.937 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4207879 LBZNWUUGDPRCBB-XNMGPUDCSA-N 552.027 5.971 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 85563563 XXYFGENWFIHDGK-IAWUBWEXSA-O 777.057 11.236 5 1 KKBF endogenous,in-man COc1cc(-c2ccc3c(c2)Nc2cc(CC(=O)NCc4cccs4)ccc2NC3=O)ccc1[N+](=O)[O-] 89469130 ARJHKLODGIGLDQ-UHFFFAOYSA-N 514.563 5.500 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105163129 ZFCFRRWPLVYCIS-UHFFFAOYSA-N 575.469 6.632 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 137134917 MMYRDQLKHIDOMP-CLONMANBSA-N 618.899 7.673 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238742354 BIPZDMSBLSMZRQ-BUZHAYAESA-N 799.069 11.436 5 1 KKBF C[C@]12C[N+](C)(C)C[C@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@@H]5[C@@]35C=%23C[C@]%215[C@]%1914)[C@H](C%17=C8[C@]1(C[N+](C)(C)C[C@@]%16%131)[C@H]96)[C@@H]72 253996365 ZFZBKFKWFKDQHN-TUHBXUCTSA-N 865.007 11.558 5 1 KKBF C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C\C=5)C7)[C@@H]%10[C@@H]4[C@@]31C[N+](C)(C)C[C@]%12%151 377819888 GKXOHNJWRRFFIC-PZWUKEIUSA-N 857.028 11.788 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@H]4C=CC[C@@H](C3)C4=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586886745 QGYCLGKSHFPEDC-PMPSAXMXSA-N 506.514 5.484 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cccc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587180939 STITYTVEKDCUEN-RUZDIDTESA-N 772.337 7.208 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C 587328641 VMMXXZGSTIWRRA-LMSSTIIKSA-N 517.940 7.012 5 1 KKBF O=C1c2ccc(O)cc2O[C@](Cc2nc3ccccc3[nH]2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 587344713 XYYOGJJXQIUSPA-LMSSTIIKSA-N 509.493 5.813 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3C(F)(F)F)c(C)c2c1 587620659 WVWCTFCJQVFRDC-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C 936070156 WGIYGODPCLMGQH-MQKFZQBFSA-N 536.888 12.628 5 1 KKBF in-vitro CCOC(=O)c1ccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 962571603 NNZLFFWTHXIDDD-JGBHCADMSA-N 669.690 6.719 5 1 KKBF COc1cc(OC)c([C@H]2Oc3ccccc3C(=O)[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963228619 SVHLJMJVFWJZPD-RVIFXDCYSA-N 803.733 6.707 5 1 KKBF CCCCCCOc1ccc([C@]2(CCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229355 VJYXJTZSWPIWFY-VVXVWDIVSA-N 795.842 8.707 5 1 KKBF CCOC(=O)Cn1c(C)cc2c1CCC[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230140 WLIFTRINLMCODE-WLFXDIPCSA-N 710.696 5.722 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC(C)C)c([N+](=O)[O-])cc1OC 776447 DRAIHCRENLUHAD-UHFFFAOYSA-N 547.564 5.660 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OCC)cc1 4217150 BKEAKGKQXSDDGH-SXOMAYOGSA-N 527.618 5.384 5 1 KKBF CC(C)C[C@@H](NC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 5837624 GOCMQBVTHPTLRD-BKMJKUGQSA-N 505.640 5.715 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CCS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1 24531121 WABCRPSWXFHXDH-NYDCQLBNSA-N 645.734 5.349 5 1 KKBF in-vivo CCC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 26483815 DXNZWTKABFCNFQ-PSXMRANNSA-N 648.760 7.978 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(-c4ccc(N)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165191265 CAZNUQRKCLRAOV-UHFFFAOYSA-N 897.543 7.852 5 1 KKBF COc1ccc([C@@H]2[C@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 253921154 SQZLNIAJCUCCDV-BSWNSKBESA-N 621.646 5.330 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c3c2)cc1 587054889 MUDICGCAACBXKN-QHCPKHFHSA-N 558.016 5.061 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Cl)cc4[nH]3)c-2cc1F 587172236 DROKYVFWSKWBOY-UHFFFAOYSA-N 715.160 8.650 5 1 KKBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587265942 HYZGQEBGUKVFCM-DBDZUICISA-N 611.523 5.195 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587854797 DLYVPXIDMWFQPF-AMXDTQDGSA-N 530.444 6.881 5 1 KKBF CC(C)(C)C(=O)Nc1nc(Cl)ccc1[C@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963009832 DSCJIQUCVAOYBR-XCZPVHLTSA-N 580.088 5.957 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cncc(F)c2)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218112 GBFOPJMVJCYYQG-CMVGPNDKSA-N 640.580 5.657 5 1 KKBF CC1(C)Cc2oc(=O)c(NC(=O)c3ccccc3)cc2[C@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963242138 WKGZZMATLDPRFX-NBZAFUSHSA-N 786.750 6.891 5 1 KKBF Cc1ccc(Oc2c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(C(F)(F)F)nn2C)cc1 963242187 XJRHETPRRHTQOQ-FIBWVYCGSA-N 759.650 7.411 5 1 KKBF O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)N2CCc3ncccc3[C@@H]2c2c([N+](=O)[O-])cccc2C(F)(F)F)c1 963585040 UIABYIWRYYLHFO-XMMPIXPASA-N 588.464 6.374 5 1 KKBF CC1(C)CC(=O)c2cc(OCc3ccc([N+](=O)[O-])c(F)c3)c(OCc3ccc([N+](=O)[O-])c(F)c3)cc2O1 1772582304 BDRLXZNSXDEYJB-UHFFFAOYSA-N 514.437 5.683 5 1 KKBF Cn1c2ccccc2c(=NCCN2CCCCC2)c2oc3ccc(OCC4CC[N+](C)(C)CC4)cc3c21 1772645112 PVLHCMZGSXLJAH-UHFFFAOYSA-N 501.695 5.330 5 1 KKBF NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3Br)nc3cc4ccccc4cc3c2=O)cc1 1857748255 RXRMJLRRXSNNGO-UHFFFAOYSA-N 674.396 5.442 5 1 KKBF O=C(NCc1ccc(F)cc1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857770943 DWNDYKSTTMJVFN-NDEPHWFRSA-N 541.604 6.434 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(=C(C)C)CC[C@]1(C)O 2356820930 FPMYHSUBVJYCMZ-PVXQIPPMSA-N 552.887 11.743 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@@H]6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 2356874340 YVHBQBUDTDFZNL-LNEHRJJMSA-N 594.712 7.077 5 1 KKBF CN(CCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1 2478217 TUMHFWXCFPPGAB-UHFFFAOYSA-N 518.501 5.041 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4274216 NUZKGVQTACEPHV-DHIUTWEWSA-N 526.848 6.928 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 26579265 AHCOOGMIZVMEKD-VQPGRYLNSA-N 622.766 6.774 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)O)c21 28525294 VUGSKLGFXZHSTK-UHFFFAOYSA-N 515.592 5.274 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 49881907 SOYNQLJBHLNMLB-LJQANCHMSA-N 528.981 6.084 5 1 KKBF COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)ccc1O 85994996 NTKJJSXQSXRFMC-UHFFFAOYSA-N 529.501 5.170 5 1 KKBF Oc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccc(O)cc1-3)c1ccc(O)cc21 96905100 BVAPVULNMIMVQJ-UHFFFAOYSA-N 562.549 5.986 5 1 KKBF O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Br)cc1 96929728 VWOOWIJOBFDXSJ-JOCHJYFZSA-N 506.331 6.052 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 100774812 PROPHBCDMQAJMH-FVAKTVKYSA-N 606.679 6.299 5 1 KKBF endogenous,in-man COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccc(C)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191492 MVLNVRFHBMAWHL-UHFFFAOYSA-N 553.644 6.823 5 1 KKBF O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])/C=N/CCCCCCCC/N=C/2 139054341 IWIFMCOZNOOFIW-GFTXTJKWSA-N 545.596 6.248 5 1 KKBF C[n+]1cc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4cc5ccccc5[n+](C)c4)c4nc2C=C4)C=C3)cc2ccccc21 150577798 VQPYYUMPZOPSHS-UHFFFAOYSA-N 879.084 11.234 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)ccc2c2cc(S(C)(=O)=O)ccc12 169339563 XOBZFVSAYFAUOM-VWLOTQADSA-N 506.506 6.095 5 1 KKBF CC1=C([C@H](C)SCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C([C@H](C)SCC(=O)O)=C3C 253754467 MYBAHHUMANJQEZ-VXKWHMMOSA-N 746.908 7.240 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299812683 LMUCJWBRRNQUEC-KMJZZKEXSA-O 878.996 6.848 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(C)C 586919167 AIDNECGNOZJIMU-IOLGFDLKSA-N 759.679 8.956 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586952827 OGGYKZQTODVNKM-MHZLTWQESA-N 618.071 5.683 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587003205 PNKJQEKLNQIQNZ-XVNBXDOJSA-N 724.567 9.392 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(Br)c(Br)cc4[nH]3)cc2)nc1C(F)(F)F 587117238 BFKZCVYVMPRUCH-UHFFFAOYSA-N 545.113 5.927 5 1 KKBF O=C(O)CCN(CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Cc1ccccc1 587193335 HMMGTMSYWHSRAT-UHFFFAOYSA-N 577.593 5.364 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)cccc1[N+](=O)[O-] 587329945 AYIWWKCFORPABI-POURPWNDSA-N 526.520 6.275 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530930 WYYFWDXWETVQEP-HUESYALOSA-N 692.676 6.977 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3Cl)c(C(=O)C(F)(F)F)c2c1 587617619 GZURCMIDBACMKM-UHFFFAOYSA-N 588.347 6.604 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664045 VVYXVPWAHSDUAC-UHFFFAOYSA-N 514.582 5.772 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC)[C@H](CCC(=O)OC)[C@@H]3C 962991041 SLDGFJJFOPEWDA-CAZFLZBKSA-N 892.497 10.576 5 1 KKBF CSc1ccccc1[C@]1(c2ccc(CN3CCSCC3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963031130 WFKWEXBQEXEMEB-YCCSSRHFSA-N 682.915 7.397 5 1 KKBF CCOC(=O)C[C@]1(c2ccc(Br)cc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216802 CGJMSQSUCHTWNN-WJVKJDHCSA-N 764.513 6.567 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc(F)cc(F)c2)(c2ccccc2CN2CC=CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216887 CLJNMAHVBBHDEH-MVNOZWHVSA-N 774.733 7.411 5 1 KKBF CCCCC(=O)C[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217189 PADFUMKJLWLVQG-IEWVHIKDSA-N 617.611 5.834 5 1 KKBF Cc1cc([C@@]2(c3ccccc3Br)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F 963218999 GNTMMQBRFMIAGA-SCAVLVJOSA-N 768.548 7.971 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227489 QBUVTWORAXDXHX-PLGUFQJHSA-N 719.634 6.598 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c[nH]nc2-c2cccnc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227541 CLOCAVDEGVGHES-WNJJXGMVSA-N 648.588 5.344 5 1 KKBF C[C@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857610385 YJMROAGZQACZJV-MRXNPFEDSA-N 600.585 7.046 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cccc(C(F)(F)F)c1)CC(=O)N3 1857757426 WTYUJTCBNWNXJC-INIZCTEOSA-N 511.496 6.520 5 1 KKBF O=C(NN1CCCCC1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857768434 HSQYBSSUNUOACJ-SANMLTNESA-N 516.623 5.496 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356396464 LTQAOQIVYLPNJB-UHFFFAOYSA-N 588.961 12.206 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356597952 ABTRFGSPYXCGMR-KXQOOQHDSA-N 552.887 11.743 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356600645 SONVPQQKNKXERO-UHFFFAOYSA-N 534.872 12.382 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2ccccc2F)cc1OCc1ccccc1 2484310 AGESOBPGZGSKJT-UHFFFAOYSA-N 597.555 6.302 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055457 MHIWPCKPTGAMGU-FYYLOGMGSA-N 558.772 5.148 5 1 KKBF CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n(Cc3ccccc3F)cc(C3=NC(C)(C)CO3)c(=O)n12 27323908 UZNLYQNSOXDZTB-UHFFFAOYSA-N 608.674 5.489 5 1 KKBF COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 27524321 ZSBUPDFCHJYDDP-SSEXGKCCSA-N 611.699 5.290 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 73332974 JCHKLFCNHHFXFB-CRBLSIMVSA-O 607.966 7.115 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82075176 IUHJUQIXUYLQSI-HSZRJFAPSA-N 504.612 5.066 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(Br)cc4)nc(Nc4ccc(Br)cc4)n3)n2)cc1 150584594 FDPPTMQPMAAQOV-UHFFFAOYSA-N 640.321 7.659 5 1 KKBF C[C@H]1[C@@H]2c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%13c%13c%18c%19c%20c%21c(c3c3c5c8c5c3c%21c%19c3c%13c%12c9c35)[C@@]23CC=%20[C@@]3([C@@H]2C[N+](C)(C)C[C@@]%162c2cc3c5c(c2-%15)[C@H]([C@H]%14%11)[C@]2(C[N+](C)(C)C[C@@]7%102)C5=C6[C@@H]4[C@H]31)[C@H]%17%18 169352369 WHAFRQRFFOYWQH-IAJVMVRBSA-N 867.023 11.804 5 1 KKBF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 169360849 HRGNDIHLYLURNE-VBOOUTDYSA-N 587.589 5.141 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2[C@@H](C(N)=O)c2ccccc2)c2ccccc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c4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 261186302 XNLNOPNZZFRERA-FYTBHTRCSA-N 867.150 10.003 5 1 KKBF COc1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc(OC)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299848096 DCMYJYWXMQRARX-ZFBFLJRNSA-N 827.082 7.714 5 1 KKBF O=S(=O)(NCCc1nc2c3ccccc3c3ccccc3c2[nH]1)c1cc(Br)ccc1Br 586943054 NGOANSMJQZZOJI-UHFFFAOYSA-N 559.283 5.915 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(Br)cc([N+](=O)[O-])c3C)[nH]c2c1 586979511 DUZHPDPNTZMCCZ-UHFFFAOYSA-N 517.361 5.018 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C\c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587679491 MCSYUZOVCKVSAE-SLJNAEEHSA-N 546.234 6.750 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587771592 UHLBYYBYPOYFFG-INZIPBBXSA-N 554.463 6.501 5 1 KKBF COc1cccc([C@@H](C)Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587931026 LQCLQVDEVPLSAS-INIZCTEOSA-N 520.541 6.200 5 1 KKBF O=[N+]([O-])c1cc([C@]2(c3ccc(F)cc3)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)ccc1Cl 962649183 ZLDKMHOOTCIISH-FREGXXQWSA-N 514.000 6.426 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963031124 DGHCTVIDBGVPDS-BLPFIKBVSA-N 711.515 8.188 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C=C(c3ccccc3Br)Oc3ccc(Cl)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239292 OZISEDNIBJBWDW-RUCSKDCOSA-N 810.997 8.562 5 1 KKBF CCOc1cc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963840395 ADCIRKOZVAEEPS-LYZGTLIUSA-N 733.512 7.333 5 1 KKBF COc1ccc(N(C)c2c(CCCC[N+](C)(C)C)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC 1772576752 QNRQNFAYVDHFEV-UHFFFAOYSA-N 599.743 7.396 5 1 KKBF C[C@H]1O[C@@H]2C[C@H]3[C@@](O)(CC=C4C[C@@H](OC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)CC[C@@]43C)[C@@]3(O)CC[C@]1(OC(=O)/C=C/c1ccccc1)[C@@]23C 1772640592 MJHYXKIPCJWLPN-VYFPTNPRSA-N 669.771 6.105 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356395444 RDUYXVUZPBWYNT-BMAHGCGFSA-N 939.416 14.899 5 1 KKBF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4080553 XIXCLTYXGQWVCF-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF COc1cccc2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cccc(OC)c6nc45)c3nc12 26467320 YHPVTNHFFKGLFE-UHFFFAOYSA-N 615.734 5.978 5 1 KKBF COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC 49918197 PDRZEJQPKYJNPH-UHFFFAOYSA-N 569.633 5.991 5 1 KKBF COc1cc2c(C)c3c(cc2c2cc(O)c(C)cc12)O[C@H]1c2c(cc(O)c4cc(C)c(O)cc24)C(C)(C)C(=O)[C@]1(OC)O3 85562527 VUGWMUHXJGIMLL-HJIQQCSTSA-N 580.633 6.912 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85563137 NIENYZCPNAKIHF-UFIDUTDWSA-O 859.203 13.353 5 1 KKBF endogenous,in-man COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)O)cc(C)cc6c(=O)c5c(OC)c4c3OC)c1)C[C@@H](C)OC2=O 95579465 LERCZBSIEBJUJE-CYBMUJFWSA-N 586.549 5.311 5 1 KKBF CC[C@H]1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC[C@H]4CC)cc3nc2c1 95606570 GJXFTFVATBYQAI-WMPKNSHKSA-N 559.755 6.280 5 1 KKBF COCCOCCOC[C@@H]1[C@@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%11c%12c9c9c%14c%15c(c9%21)c9c%17c%18c%19c9%20)[C@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169351722 PPWDJZIJJBUFKQ-PWUCTBLQSA-N 930.998 14.445 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3nc(c4c(=O)n(CCCCCC)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 195176285 KOTMQMXOLQCFGB-BOAXMXEYSA-N 764.024 9.944 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C(N)=O)c3)c(-c3ccc(Cl)cc3)c2c1 587618495 SOVHASURCSFCOK-UHFFFAOYSA-N 565.995 5.300 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587683703 WVIDLKVWUCPVCX-WSVYEEACSA-N 568.241 5.444 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587694873 IIVFLTWKDIGVCD-WSVYEEACSA-N 523.790 5.335 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587752606 SDWFJDAWFRWZHB-QKVFXAPYSA-N 504.356 5.858 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587754256 XTDOSNJSDUHQKY-CHAGWJKLSA-N 576.463 5.826 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675988 JVYVCWBNMXOLJE-WJOKGBTCSA-N 615.608 7.422 5 1 KKBF CN(C)CC1([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCCC1 963219579 HSIGRDZMVAKKRK-YZNIXAGQSA-N 630.654 5.632 5 1 KKBF CCOc1ccc(NCC[C@]2(c3cccc([N+](=O)[O-])c3)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963862634 DCZLWIRTSUZHQU-SYBRLPANSA-N 589.689 6.684 5 1 KKBF COc1c(OCCCCN2CCOCC2)cc2oc3cc(OCCCCN4CCOCC4)c(CC=C(C)C)c(OCCCCN4CCOCC4)c3c(=O)c2c1CC=C(C)C 1772589159 LHTQZEAQDDSPMB-UHFFFAOYSA-N 834.108 7.446 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)CC[C@@H]2[C@]34O)[C@@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@H]1O 2356355414 UHOCDVOVYVFBGT-YOBCQPNPSA-N 847.018 5.839 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=C[C@@H](O)CC2(C)C)C(C)(C)C1 2356706403 DPRVOPNEXZNBGX-CCUSMBMVSA-N 610.923 10.974 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153844 XWHWJQUFBXEXPC-DSZWUSLFSA-N 511.937 5.755 5 1 KKBF CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccc4[N+](=O)[O-])CC[C@]23C)C(=O)O1 49808420 VWKBMFQFXWWZSR-XJODXOFVSA-N 607.788 7.428 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190642 QFAHQAKVYYOZLC-YHPCMVROSA-N 571.703 7.342 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccccc4F)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191155 UYXWPZVFFKOXRI-UHFFFAOYSA-N 557.607 6.653 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(N)ncc4Br)c3)CC2)=C(c2ccc(Cl)cc2)C1 165229540 SMDFRKQYIKLWQY-UHFFFAOYSA-N 923.331 8.523 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(F)c(F)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253633752 IKOSGXSJQOJRCM-BZLGCFCXSA-N 939.490 8.093 5 1 KKBF Clc1ccc(-c2nnc(SCc3nc4c5cccnc5c5ncccc5c4[nH]3)n2Cc2ccco2)cc1 586965261 HOIVTFYJHTWBCU-UHFFFAOYSA-N 524.009 6.505 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cccc([N+](=O)[O-])c2[nH]1 587046831 MYIQAJJNLUBRMC-QFIPXVFZSA-N 557.434 7.165 5 1 KKBF Cc1ccc2c3c(cc(C[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]4C(=O)Oc5ccccc5C4=O)nc13)-c1ccccc1C2=O 587097787 KLOXSPFTWTZPDY-FREGXXQWSA-N 554.558 6.407 5 1 KKBF O=C(O)c1cc2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587119530 ZANZEKVSMHLBBB-UHFFFAOYSA-N 587.470 5.764 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cc2)c(OC)c1 587217212 BLVFDGPYYULLPY-DIPNUNPCSA-N 691.140 8.349 5 1 KKBF CCc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)F)cc1 587620257 TXCABKXRHAUIRA-UHFFFAOYSA-N 529.521 5.563 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@@H](C(=O)O)c3cccc(F)c3)c2c1 587620650 WKZFPWJPMJAWJX-VWLOTQADSA-N 610.019 6.562 5 1 KKBF Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587638915 XTQYNDJMNONFSR-UHFFFAOYSA-N 580.509 6.129 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663547 KNHIZUPILXCWFN-UHFFFAOYSA-N 531.569 5.981 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=S)Nc3ccccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664702 CZCCDJDKWVEBQQ-UHFFFAOYSA-N 545.665 6.329 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 587942110 VKMVCMTWKLIJIE-UHFFFAOYSA-N 500.553 5.942 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](/C=C(\NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625404 NDPVRNYOBQMVJA-XWQFAHFMSA-N 633.502 5.259 5 1 KKBF O=Cc1cc2c(s1)-c1sc(Br)cc1[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212189 DAFGMCMWVOMXGU-WNSROMTISA-N 774.583 7.439 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2ccccc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227744 DWRGCHCCDBMNGE-OUXKMDJLSA-N 753.761 7.235 5 1 KKBF Cc1cccc2c1[C@@]1(CCCC[C@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853200 FQUHTAFNGOCKKE-ZENTWMBTSA-N 545.614 6.063 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C[C@@H](C)C=CC=C(C)CCC=C(C)CC=C(C)C 2356475139 QCZWKLBJYRVKPW-PSXMRANNSA-N 568.930 12.643 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055567 FKVVPWCYJBELQK-FYYLOGMGSA-N 502.329 5.491 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4294901 BXZLIQJQFNBGAI-RRPNLBNLSA-N 543.617 5.002 5 1 KKBF COC(=O)c1cccc2nc3c([C@H](C)c4ccc(C(=O)OC)c5nc6ccccc6nc45)cccc3nc12 14651295 LYBOZFUZRYGWHU-INIZCTEOSA-N 502.530 5.604 5 1 KKBF biogenic CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 38139840 JKQXZKUSFCKOGQ-IOAZSAMTSA-N 568.886 10.547 5 1 KKBF endogenous,in-man C[N+](C)=c1ccc2c(-c3ccc(C(=O)N4CCCCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4 95561718 VWKVKNUBTLWLNR-UHFFFAOYSA-N 528.767 6.091 5 1 KKBF Cc1c2ccc(N)cc2nc2cc(Nc3nc(/C=C/c4ccccc4)nc4sc5c(c34)CCCC5)ccc12 96923824 TUUNEKOPIQPDJN-LFIBNONCSA-N 513.670 8.076 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625717 HKTXFVWXZLHUBT-SHTGVZGESA-N 716.780 6.174 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 153935627 XOKSQIGOCSEXEF-VIUBGJTESA-N 638.761 7.175 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 164111835 ZIBFKBVMNGHPPW-UHFFFAOYSA-N 658.107 7.538 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 169636625 NYTQKXXVJXMQSW-DTZUMRFGSA-N 983.469 14.650 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@](C)(O)[C@]51CCC(=O)O1)c(CCC(=O)O)c4C)c(C)c3C=C 238770244 WRCMFTONNPHSNE-NOCHOARKSA-N 578.669 6.149 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255208607 DYUUPIKEWLHQGQ-RTNFWDKNSA-N 584.885 9.615 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@]61Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612385 UPOXXJMANTYRAM-VWXIVLILSA-N 732.653 6.800 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587737952 IJPPDTCQELDVGE-ZAMGYDSWSA-N 597.222 6.304 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])cc1 587748573 VSLWMXCBZUHXPH-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)CCC1 936070130 GFPJSSAOISEBQL-FPFYAZDNSA-N 552.887 11.817 5 1 KKBF in-vitro CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1[C@@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962404987 OGZPINJQUIYFNO-NSJVFKKDSA-N 632.629 5.998 5 1 KKBF O=C1c2ccccc2[C@]2(c3cccc(F)c3CCN2[C@@H]2CCSC2)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962721748 WMRAZPYRLAUYIL-GSTQUKTASA-N 576.653 6.477 5 1 KKBF O=C(O)C[C@H]1CCc2occc2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963216694 CCTIGZGMSADOJB-PZTXKZFSSA-N 669.599 5.343 5 1 KKBF O=C(C[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)Nc1ccc2c(c1)OCCO2 963218328 RFYSLZNMYJEXNX-KMAYNHJMSA-N 772.723 6.513 5 1 KKBF CC[C@@]1(c2c(F)cccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220834 IRXHXGABFVWGSG-UBOZLPQGSA-N 645.571 6.401 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Br)c(F)c2)(c2ccccc2CN2CC=CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225767 BCECRQXWRYRWRF-MVNOZWHVSA-N 835.639 8.034 5 1 KKBF O=C(O)[C@@H]1C[C@H]2C=CC[C@@H](C1)[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237231 OBBIEJQXFZRXSK-CODJFMMTSA-N 655.616 5.351 5 1 KKBF COc1c(OCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857576286 BLGJBAPXCFIRHI-UHFFFAOYSA-N 519.638 6.218 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc5c(=O)c43)c2)[nH]1)C(C)C 1857585001 NJOWHLVATMHCMF-XAHXWSECSA-N 830.943 6.968 5 1 KKBF OCc1nn2c(c1CO)C[C@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@H]1C2)C=C4 1857634899 KYZXFYPWKXPAHV-WDYNHAJCSA-N 616.725 7.124 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356495413 RDHCMKIXMMGSAD-PTKZXZCGSA-N 584.885 9.374 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356495415 RDHCMKIXMMGSAD-SNSFINFRSA-N 584.885 9.374 5 1 KKBF CO[C@@H]1[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@@H](OC)[C@@H]1OC 2356640189 RHSITNWTDJESCJ-DFHYOTGGSA-N 745.054 10.067 5 1 KKBF Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O 25985114 QPIAZTAFPPGCSB-UHFFFAOYSA-N 632.890 5.961 5 1 KKBF COc1ccc(/C=C/C(=O)OCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc1OC 49793474 VITAXGSQNVNKFH-BMRADRMJSA-N 541.644 6.136 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5c(=O)[c-]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 100083045 UXWYEAZHZLZDGM-UWJYYQICSA-N 591.688 7.124 5 1 KKBF in-vitro Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1cccc(-c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)c1 103189089 WRAYHJFGLZAPHJ-UHFFFAOYSA-N 508.538 6.442 5 1 KKBF CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 103216624 FZYXWDUTZSIIRC-QFIPXVFZSA-N 559.501 5.623 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4CCCC[C@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197945 NDDLTJYXDIINHD-HXOBKFHXSA-N 531.638 6.850 5 1 KKBF Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCCC(F)(F)P(=O)(O)O)cc3C)cc12 113408102 CNLLFFZUKYCCNQ-UHFFFAOYSA-N 515.497 5.697 5 1 KKBF C/C(OC(C)(C)C)=C(\C(=O)OC(C)(C)C)[C@]1(C)C[C@@]2(C)[C@@]3(CC[N+]2([O-])C[C@@]1(C)C(C)(C)C(C)(C)C)C(=O)Nc1ccccc13 238775003 YYCBNPMDTRNAIO-IVERRACPSA-N 610.880 8.273 5 1 KKBF Cc1c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)oc2c1[C@@H](O)CCC2 586905703 ZHQWKGQNMBYEAY-QFIPXVFZSA-N 522.513 5.783 5 1 KKBF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586953428 UMTCASKHBIBSER-DEOSSOPVSA-N 530.650 5.722 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055779 LXNNPCYTDYRTLC-RPBOFIJWSA-N 539.394 7.189 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3c(F)c(F)c(F)c(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587133716 AJZQBOOJJHTKCM-WAYWQWQTSA-N 564.422 6.711 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](Cc2nc3ccccc3[nH]2)(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 587344714 XYYOGJJXQIUSPA-PXJZQJOASA-N 509.493 5.813 5 1 KKBF CC(=O)c1cc([C@@]2(C(Cl)(Cl)Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]c1[N+](=O)[O-] 587678436 CFZRDJHUTKYHLO-GYKQLYQFSA-N 513.578 5.175 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825423 DDNXJBSYVHTKBX-UTIDSYRVSA-N 670.581 10.550 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937422 RKMHBFLGPNXZDG-SIQZADEISA-N 886.831 6.358 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@H](c2cc([N+](=O)[O-])ccc2SC2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962576072 XYTUGSLQHARRMA-ZFEZZJPFSA-N 635.742 7.764 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675033 GPYXRXAZMWKTKH-SSEXGKCCSA-N 610.560 7.137 5 1 KKBF Cc1nc2oc3ccccc3c(=O)c2cc1[C@]1(C)c2ccccc2C[C@@H](C(=O)O)N1C(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2 962967538 LDKWRKJFJPQXIX-ASXQHYSWSA-N 639.060 5.525 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(C)c1cc(OC)c(OC)cc1[N+](=O)[O-] 962983779 DRDHHLITWVYISW-LJAQVGFWSA-N 569.010 5.204 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1[N+](=O)[O-] 962991958 WFRJYGSOEPPDSK-YTTGMZPUSA-N 631.081 6.600 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ncc(C(F)(F)F)cc2N2CCOCC2)N1 963177223 IJTSRDZNGAUCHX-CLOONOSVSA-N 630.929 5.408 5 1 KKBF CCOC(=O)C(=O)C[C@@]1(c2ccc(OCc3ccccc3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219772 UIEJMRJZGFGKNR-NDRYZEJLSA-N 801.761 6.814 5 1 KKBF COc1cc(C)c([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963222144 KKOKEQPXPVGAPU-UXCMTWRGSA-N 669.643 6.058 5 1 KKBF O=C(NN1C(=O)CS[C@@H]1c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1 1772613566 XRPLLJLTQGKIOE-HHHXNRCGSA-N 509.547 5.210 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cc(OC)c(O)c(OC)c1)C1=C(COC1=O)N3 1772646292 WETSFPQEEQDPRF-SANMLTNESA-N 559.571 5.119 5 1 KKBF COc1ccc(-c2cc3cc(C(c4c[nH]c5ccc([N+](=O)[O-])cc45)c4c[nH]c5ccc([N+](=O)[O-])cc45)cc(C(C)(C)C)c3oc2=O)cc1 1772657647 YFGVWUPZEULLSN-UHFFFAOYSA-N 642.668 8.725 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(Cl)cc3Cl)c2c1 1857631065 DJTNONBUQIMSBH-MHZLTWQESA-N 560.934 7.245 5 1 KKBF COc1cc(-c2nc([C@H](c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc(OC)c1OC 1857745918 LBUPDCJUSAJMQD-DHUJRADRSA-N 637.696 8.768 5 1 KKBF O=C(NCCOc1ccccc1)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2481354 AKQIYIKZSBVMPI-UHFFFAOYSA-N 507.886 5.108 5 1 KKBF COc1cc2c(cc1OCCCC(=O)Nc1cc3c4ccccc4ccc3c3ccccc13)N=C[C@@H]1CCCN1C2=O 27098878 ZRKHETSBJQBFKS-QHCPKHFHSA-N 557.650 7.273 5 1 KKBF O=[N+]([O-])c1cc2c(OCC[C@@H]3CCCCN3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)nc2cc1Cl 29415588 YLXXHAUECSGZRB-HNNXBMFYSA-N 563.882 7.118 5 1 KKBF CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 72183489 OSPSUHWCFRLLAZ-UHFFFAOYSA-N 557.068 7.072 5 1 KKBF O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 95609583 RBAIFMWPSHMMFE-WDYNHAJCSA-N 771.846 5.023 5 1 KKBF O=C(Nc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1 96167988 WDJBYURSZRBOSG-UHFFFAOYSA-N 504.524 5.832 5 1 KKBF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104323478 FLLPKWGNVJZLJN-CVDCTZTESA-N 605.644 5.658 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104968181 BCKSOLLJZUERAS-VWLOTQADSA-N 581.739 5.052 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)N[C@@H](CC(C)C)C(=O)O)c(CCC(=O)O)c3C 238741725 HKPALCJUQNQEFZ-IEWVHIKDSA-N 639.797 6.966 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Cl)cncc4[nH]3)c-2cc1F 587172683 KAKHDKXGTVGAJY-UHFFFAOYSA-N 716.148 8.045 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(OCCCC(=O)O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCC(=O)O)cc1C4=O 587402609 ZWXMYQUMEBRNBD-WBVITSLISA-N 733.773 8.472 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(-c3ccccc3Cl)c2c1 587619978 NBTVYDZXATWXPO-UHFFFAOYSA-N 525.892 6.225 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587750174 HBCPEJMPGLJSNO-YYJNKRQKSA-N 511.347 5.686 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1 587862924 LNMLDRXKKUNGTD-UHFFFAOYSA-N 501.417 5.655 5 1 KKBF CCCCOc1ccc([C@@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1[N+](=O)[O-] 962627620 KTKQOFBINJGUKX-LADGPHEKSA-N 512.559 5.312 5 1 KKBF CCOC(=O)N1CCc2c(sc3nc(SC[C@]4(C)c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)nc(SCC(C)=O)c23)C1 963215468 BHEDTDJYFKDAHX-DMXQUZEMSA-N 914.997 7.677 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2)(c2c[nH]cc2-c2cccc(Cl)c2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219046 GPGWMPGTZQJYPD-FJOUAFLFSA-N 791.600 9.063 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5CCN(CC(F)(F)F)C5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772587500 HKERRJSKGXXZRJ-XIFFEERXSA-N 921.443 8.822 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5C[C@@H]6C=C[C@H]5C6)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772624107 QZZIDMCJTDPQMB-BNVRSFBDSA-N 862.453 9.150 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)cc1OCC(=O)O 1857541156 JZTXIBHUZLZAQV-UHFFFAOYSA-N 674.710 6.163 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@H]1C(C)=C[C@H](O)CC1(C)C 2356462072 DWXWYZRWDWRGBJ-LYDQXETESA-N 586.901 9.600 5 1 KKBF O=C1C(=Cc2ccccc2)S[C@@]2(SC(c3cccs3)=NN2c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 2356857316 PSPQSKYDILSWKF-HHHXNRCGSA-N 542.667 7.004 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4053921 LDYBEZKTGFHYET-AHWVRZQESA-N 523.973 5.106 5 1 KKBF O=C(NCCOc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4076622 DXTJJJHRQKKNCA-GMAHTHKFSA-N 500.338 5.189 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4208756 GDMXLXWWXLZYAW-ISKFKSNPSA-N 579.915 5.572 5 1 KKBF O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3cc([N+](=O)[O-])ccc3c2c1 13521313 ZMBBKVGMOIMAPX-ODJFZNCDSA-N 512.584 5.388 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 26187822 YTYFONCKNDOXFI-NNVAXZCYSA-N 646.609 5.769 5 1 KKBF CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3 28819544 ZMGWQVOSGNDWNU-MRXNPFEDSA-N 532.438 5.455 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c(C(=O)c2ccccc2)c1 49780121 YLBZUBWGEIKTEY-GVAOBULLSA-N 731.809 8.240 5 1 KKBF C[C@H]1C=C2[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CC[C@]3(C)[C@@H]12 82190718 MECZBSNJMGVBQV-DWTAWEMLSA-N 691.953 10.339 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85744681 KCYOZNARADAZIZ-YXJCQIKHSA-N 584.885 9.999 5 1 KKBF in-man O=C(/C=C/c1cccc(O)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103219757 BZWJDYDDVOLPJH-PVBLUSGHSA-N 500.898 5.435 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(F)cc3[N+](=O)[O-])cc1)CC2 473134453 CNIWCNATXVWMIG-UHFFFAOYSA-N 598.631 5.857 5 1 KKBF CN1CCN(c2ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3c2)CC1 587173396 ZTSVBDWABSYHQF-UHFFFAOYSA-N 778.864 7.748 5 1 KKBF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587196643 WUXWPTKLOWNYKG-MRXNPFEDSA-N 519.557 6.063 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc3nc4ccccc4nc3cc2[nH]1)OCc1ccccc1 587222554 KIVYSAIPOSFUGY-ZPGRZCPFSA-N 677.765 5.541 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(CC(=O)c2ccc3c(c2O1)CCCC3)c1cc(OCCCC(=O)O)ccc1-4 587520569 FMCBSKCAOFZFIC-QSCHNALKSA-N 758.823 9.460 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587857906 NLBPMTTVKYUGLN-AMXDTQDGSA-N 530.444 6.881 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCCc5ccccc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772574525 TWCUIGYIPBFIAD-CVZXRMCMSA-N 883.420 7.835 5 1 KKBF O=C(Nc1nnc2c3ccccc3nc(Sc3ccc(Br)cc3)n12)c1ccc(Cl)c([N+](=O)[O-])c1 1911579395 WYKDGHNBGAYNHV-UHFFFAOYSA-N 555.801 6.005 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356620674 BHCRLQHBUDRLQM-KMJUKGKLSA-N 600.884 8.489 5 1 KKBF Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(Cl)c(Cl)cc32)cc1 59896369 WGACNYKFJDVCQY-UHFFFAOYSA-N 572.905 8.040 5 3 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148803 QOSPJJOTZRTTFW-UHFFFAOYSA-N 516.001 6.288 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C 85839934 DKHPMPVMENETGL-QRESHANSSA-N 552.887 11.599 5 1 KKBF endogenous,in-man CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1 95561291 SOZSRBDJYQBSFH-UHFFFAOYSA-N 518.772 6.366 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccccc2Cl)N1 102260792 QQWKTAMMVBMVAV-QHCPKHFHSA-N 510.978 6.234 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 103534287 OWAAYLVMANNJOG-JLAIJKEBSA-N 574.846 8.162 5 1 KKBF biogenic,in-vitro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c1c(O)c2c3c4c(c5c(O)cccc5oc-4cc(=O)c3c1O)[C@H]([C@H](C)CC(=O)c1c(O)cccc1O)[C@H]2C 198844297 HPCKYEOOWLJXPE-GIYNXVAASA-N 554.551 5.891 5 1 KKBF C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)C)cc6)cc5c43)cc21 208995012 JXVBUPCEADJXCV-UHFFFAOYSA-N 578.694 5.358 5 1 KKBF COc1c(OCCCCN2CC[C@H](N(C)C)C2)cc2oc3cc(OCCCCN4CC[C@H](N(C)C)C4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 217915922 RBBLMGFOOMQXAQ-LQJZCPKCSA-N 747.034 7.268 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](C[C@H](O)C(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 255232018 MDQFDDXJAWPRHP-HTWXSSCYSA-N 887.219 12.935 5 1 KKBF CCN(CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCOCC4)c3cc12 299864078 LVUXAPZCIROVNX-UHFFFAOYSA-N 528.528 6.126 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2cc1F 587121241 YXWIZCAEGHDHKP-UHFFFAOYSA-N 521.228 5.768 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cc([N+](=O)[O-])cnc2[nH]1)OCC1c2ccccc2-c2ccccc21 587138478 KBQXCLFMTINTRF-DEOSSOPVSA-N 559.504 6.106 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2c(-c3ccc(Br)cc3)[nH]c3cccc([N+](=O)[O-])c23)CC1 587644493 XIPMNZHHSTYLOL-UHFFFAOYSA-N 501.381 5.563 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356452131 GBBGDXPINGJAMK-KXQOOQHDSA-N 554.903 11.823 5 1 KKBF COc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)CCC=C(C)C)c1OC)C[C@@H](C(C)(C)O)O4 2356682839 WHIKMGMWUDUCSR-DEOSSOPVSA-N 508.611 5.979 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@@H](CC(C)=C(CO)CO)C2(C)C)C1(C)C 2356759486 TVDRORHNCXFEQK-ZYIRWWKFSA-N 719.151 14.106 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2481573 PMVVXVNLIQDOLW-UHFFFAOYSA-N 561.856 6.128 5 1 KKBF CC[C@H](C)[C@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 28637568 RPSNARROMMYAMJ-IEDRKYOTSA-N 566.614 6.050 5 1 KKBF CN1CCN(C(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1 72148898 HNCDDGJTSXOQNV-UHFFFAOYSA-N 669.707 7.828 5 1 KKBF C=CC1=C(C)c2cc3c(C=C)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)n3C 86052051 ATHHIEMOMPHLOO-UHFFFAOYSA-N 604.751 7.691 5 1 KKBF O=[N+]([O-])c1ccc(Sc2nc3cc([N+](=O)[O-])ccc3n2Cc2cc(-c3ccc(F)cc3)no2)c([N+](=O)[O-])c1 95592399 ZFVLYIJGNVNNOL-UHFFFAOYSA-N 536.457 5.755 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C 100078490 HSGTVFFMFUJNOZ-KGFWSFAHSA-N 578.669 7.032 5 1 KKBF in-vitro COc1cc(O)c2c(Oc3c4c(O)cc(OC)cc4cc4cc(C)oc(=O)c34)c3c(=O)oc(C)cc3cc2c1 139691101 AQBJYRSSNIUYNG-UHFFFAOYSA-N 526.497 6.043 5 1 KKBF CC[C@@H](C)[C@H](NC(=O)CCCCCCCCCCCNC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 150537404 WKLDVJFSODUIPW-UAGGQFJZSA-N 934.145 5.185 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1 164099314 IXAIBQGHDYIECO-UHFFFAOYSA-N 653.644 6.223 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 257468817 KWOZSBGNAHVCKG-QCDZNZHMSA-N 889.235 13.481 5 1 KKBF in-vitro O=C(O)c1cccc2cccc(-c3cccc4cccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)c34)c12 586884042 NMXZPBUKXNJXJN-UHFFFAOYSA-N 516.560 7.998 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586903152 NRQPOYHEZVXXQX-IYUNLOOISA-N 618.819 9.320 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 586932980 ICFLPKDRNKOSIQ-MGBGTMOVSA-N 724.847 6.831 5 1 KKBF Cc1nc(COc2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cs1 587020353 OXGXDBVBMNHGLT-UHFFFAOYSA-N 575.602 6.856 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573733 CQASGCREYTXKBC-SVEHJYQDSA-N 511.486 5.383 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccccc3C(C)C)c2c1 587620907 JVXYWUOFFOAEKL-UHFFFAOYSA-N 522.583 5.570 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3nc(-c4ccc(C)cc4)no3)c2c1 587621217 RXJWCLHLGCHFLO-UHFFFAOYSA-N 519.539 5.219 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963087752 BIDKEIWIIGCODL-AWLITPKASA-N 657.191 8.905 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1 963196189 SDJLJUOYMWSXLU-JLTOFOAXSA-N 517.312 5.873 5 1 KKBF CSc1nc(C)cc(Nc2ccc([C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)n1 963228473 SBBCSYAVLACFCO-BFXRBFBZSA-N 748.774 7.296 5 1 KKBF Brc1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 1772619666 VBFGVWINSVOKPL-UHFFFAOYSA-N 531.417 7.001 5 1 KKBF C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857610384 YJMROAGZQACZJV-INIZCTEOSA-N 600.585 7.046 5 1 KKBF C[C@H](CCCNCCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C 1911582807 ZIDFQCKXMBCNFC-SKDPQLHHSA-N 566.827 7.080 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@@H]1O)[C@@]35O 2356390895 MJVJZICTCVDWSM-AXVSNBCPSA-N 852.981 5.232 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82147962 RGLBOGBJEVNHJW-DVECYGJZSA-N 533.629 5.056 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N4C[C@H](C)C[C@@H](C)C4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174640 MLCMNQNLIVTZKF-QZTJIDSGSA-N 501.612 6.333 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560710 XPPGOSZKAKPHDY-MYPDBIRBSA-O 861.219 13.577 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563475 UOIMXTGLLZOGBA-JNWSTWDKSA-O 883.225 13.685 5 1 KKBF endogenous,in-man COc1ccc(CNc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc3cc(OC)c(OC)cc23)cc1OC 164065095 SFOSWVUMKDVFQD-UHFFFAOYSA-N 658.756 5.540 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(N(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169742993 ZOVLPPHOOJCHSX-BDSYRQRVSA-N 941.088 6.575 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C\C=C(C)\C=C1\C=C([C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(=O)O1 238748793 RWIFCBRKLSVYBB-WOJOZQAVSA-N 588.785 6.637 5 1 KKBF OC/C=C1/C[N@+]2([C@@H]3C=CCCC3)CC[C@H]3[C@@H]2C[C@@H]1C1=CN2c4ccccc4[C@@]45CC[N@+]6([C@@H]7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@@H]56)N(c2ccccc2)[C@@H]13 253632947 JMUQZICSXGDWKN-WNLMTNHESA-N 749.056 7.782 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 257504529 ONQKWANDXQNLEJ-AYCBOISCSA-N 584.885 9.999 5 1 KKBF endogenous,in-man O=C(O)c1cc2[nH]c(CCC[S@](=O)c3ccc(Br)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586961563 VXYWGLJPIPUMCO-FAIXQHPJSA-N 617.477 6.348 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587109663 ISWBQIFEPCGLSR-UHFFFAOYSA-N 598.455 7.473 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587678300 KGOVTSVCMCAPAL-WSVYEEACSA-N 568.241 5.444 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717371 WWJVTLGWHBNKEL-YTEVENLXSA-N 541.364 7.290 5 1 KKBF O=[N+]([O-])c1cc([C@]2(c3ccc(F)cc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)ccc1Cl 962649185 ZLDKMHOOTCIISH-PDDLMNHVSA-N 514.000 6.426 5 1 KKBF CCOC(=O)N1CCc2c(sc3nc(SC[C@@]4(C)c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)nc(SCC(C)=O)c23)C1 963215480 BHEDTDJYFKDAHX-MIKJVJEASA-N 914.997 7.677 5 1 KKBF Cc1cccc([C@]2(c3cc(C)ccn3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228991 GGCURFMOEVLWBB-PLGUFQJHSA-N 686.677 6.773 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)[C@H](O)CC1(C)C 2356704726 FKWBKTDOGMVXRL-QDVRJJOPSA-N 584.885 9.518 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4077927 FXAZEFRFLRWTHF-LADGPHEKSA-N 562.793 5.734 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273614 FPZBYENDJKGIHQ-BJKOFHAPSA-N 553.534 5.841 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)cc1 66259799 FKYZZNRYHGVKQR-BVYCBKJFSA-N 511.422 6.805 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)O 71418505 OAPAKBQVPSZMLI-LWCIIODOSA-N 510.678 5.479 5 1 KKBF COc1cc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1OC 95537962 XPGHMXHCFFNSCN-KCIZRZKISA-N 754.745 5.708 5 1 KKBF COC(=O)C1CCN(c2cc(Cl)c(C(=O)Nc3cc(-c4nc5ccccc5s4)ccc3C)cc2[N+](=O)[O-])CC1 95585016 UEUUIGHTAGZUPC-UHFFFAOYSA-N 565.051 6.475 5 1 KKBF O=c1c2ccccc2c2ccc3c4ccc5c6c(Br)c(Br)ccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 150345087 ZNGDCJVFOGOSRP-UHFFFAOYSA-N 614.292 9.471 5 1 KKBF Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)NCCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1 205118562 RXXLYTXIIWCHLH-UHFFFAOYSA-N 905.954 7.013 5 1 KKBF COC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(c(C)c5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)[C@@](C)(CC(=O)OC)[C@H]4CCC(=O)OC)[C@@](C)(CC(=O)OC)[C@@H]3CCC(=O)OC 238757130 BEMVQPQCDJWLCN-HXFUARBMSA-N 989.085 5.381 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(O)C(=O)OCCC)[C@@H](CCC(=O)OCC)[C@@H]3C 238759832 CBUBIBHZKXKCOH-IYAKNPTBSA-N 680.802 7.415 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C=C/C=C(\C)C(=O)O)C(C)(C)CCC1 255274328 VXXOVHMWTHQMEX-UTCZDBMFSA-N 550.827 11.223 5 1 KKBF Cc1ncsc1-c1c[nH]cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587027970 JXVQZCBKXHEKEW-UHFFFAOYSA-N 534.553 6.272 5 1 KKBF O=C(O)CC[C@@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352242 MFVCBNJKWJMIJP-TWJUONSBSA-N 530.551 7.548 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 587549296 ZGNQCIOUUSYTSO-SQHAQQRYSA-N 538.339 6.889 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569599 IMMFLIFZLWCXJQ-LSYYVWMOSA-N 501.466 5.896 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)c3ccco3)c2c1 587619066 AVXUAUKJGAVMQQ-UHFFFAOYSA-N 559.425 5.364 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587838705 DWUYCPKFRGORPW-BSEYFRJRSA-N 565.417 5.205 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@](c2ccc(F)cc2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963182987 DDTMPGAGZDTBKI-ZJJOJAIXSA-N 604.590 6.879 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240744 RUMLIGPZKIZQRS-BZKUTMRRSA-N 769.144 8.271 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@H](CCC(=O)O)[C@H]4C)c(C)c3C=C 2356855698 RSJXOJGBLRFZKW-CCSNXWMJSA-N 590.680 6.896 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@]45CCC[C@]13C[C@H](O)[C@@H]4C[C@H](O)[C@]1(CC[C@H](CCc3ccc4cc6ccccc6cc4c3)C1)C5)[C@@]2(C)O 2356856929 SESZXKHDGOSWKG-VQUYHHKCSA-N 716.063 9.548 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O 25991843 IWYLXBUYCLCOLF-UHFFFAOYSA-N 616.725 5.091 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1 27181644 GYLWKKRIMMTVAE-DYTRJAOYSA-N 607.622 8.143 5 1 KKBF COc1cc([C@@H]2c3cc4nc5ccccc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O 29207853 TWPSNDQDOCOXJV-JEFBXYLFSA-N 578.581 5.502 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 44306123 NRDZAINFILWQSK-LOCOZNLXSA-N 603.593 6.702 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCC1CCCCC1)OCc1ccccc1 104963936 YDLVYEVUBCPGPE-RUZDIDTESA-N 607.733 5.610 5 1 KKBF CC(C)C[C@H](C)OC(=O)[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](C)CC(C)C)NC(=O)OCc1ccccc1 169359511 LMBKWJKGISNKRQ-BVIJCPSYSA-N 775.878 5.227 5 1 KKBF Cc1cccc(N2C(=O)[C@@H]3[C@@H](ON([C@@H](C(N)=O)c4ccccc4)[C@H]3c3c4ccccc4c(Cl)c4ccccc34)C2=O)c1C 195471489 SXUMLEVGKFCHDK-ZIIINKMPSA-N 590.079 6.336 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 238789634 WHWCUAVWFGAFTR-ADYWIMDUSA-N 620.750 7.599 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-] 253638020 NDAKSRSNKJZZLT-WPVYDPPMSA-N 755.058 8.514 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO 255259326 PJEBCMWOHPBCLB-SBWYLNCESA-N 584.885 9.376 5 1 KKBF COc1ccc2nc3ccc4ccn(CCN5CCC(CC6CCN(CCn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377805978 XSPGXUPZIZGHTA-UHFFFAOYSA-N 730.957 9.530 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586902257 KIKLDSOTMQKTJV-ZDROAHRKSA-N 587.849 9.720 5 1 KKBF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586977711 HAJZJDOSWGCNPP-ZDUSSCGKSA-N 513.193 5.132 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3csc4nccn34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587040847 SJMNUGQCWYJURG-UHFFFAOYSA-N 508.515 5.145 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc5ncccc5c4[nH]3)c-2cc1F 587171693 ALQQYQGEVZLIFF-UHFFFAOYSA-N 731.763 8.544 5 1 KKBF O=C(N[C@@]1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587235917 DOXWTYIRZQAWQO-YTTGMZPUSA-N 609.480 7.352 5 1 KKBF COc1cccc(-c2cc(/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)OC(C)C)nc3c2oc2ccccc23)c1 587363995 YEWIYBBCNWYCDV-MFKUBSTISA-N 508.530 7.057 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ncc(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663572 LOXKUAVFTSVMJC-UHFFFAOYSA-N 501.587 5.777 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587692356 KILFLOMQGCDUMT-RKNYENMMSA-N 533.781 5.763 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587857910 NLBPMTTVKYUGLN-IPQOISQHSA-N 530.444 6.881 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2Cl)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948483 AEGHAJPJTXDSTQ-VWLOTQADSA-N 517.935 5.793 5 1 KKBF CC(=O)Oc1cc(C)c([C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c(C)c1 963032926 YBTMOUAKZZTXMI-IGYGKHONSA-N 531.612 5.466 5 1 KKBF Cc1ccc([C@@]2(c3cccc4c3NCc3cc([N+](=O)[O-])ccc3O4)c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)cc1 963586279 VFBLZWBYCBIALW-FAIXQHPJSA-N 729.715 8.584 5 1 KKBF Cc1ccccc1C(=O)Oc1c(Br)cc(Br)cc1CC(=O)Nc1ccccc1[N+](=O)[O-] 1772621569 AJBAAFQHPWEVGK-UHFFFAOYSA-N 548.187 5.829 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccc(Br)cc3)c2c1 1857641313 IIEXTTDFXWXICP-SANMLTNESA-N 556.913 6.311 5 1 KKBF Cc1ccc(CNC(=O)c2ccc([C@H]3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1 1857765109 VHTHZQVHMJQSFE-GDLZYMKVSA-N 537.641 6.604 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356707130 ZMWZXRUZZKSPPM-OIJLKZSISA-N 747.026 7.507 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4216974 BBQDTCHLPOHWAX-SVBPBHIXSA-N 543.617 5.002 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CCC(=O)O 32786236 WBRBPZMVKKDPIT-UHFFFAOYSA-N 654.720 6.557 5 1 KKBF endogenous,in-man CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 96006037 KWOZSBGNAHVCKG-CPROKFIUSA-N 889.235 13.481 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC 150560192 XMYNFFHNGXJUBO-WKCXDPKTSA-N 913.206 9.693 5 1 KKBF COc1cc2c[n+](C)c3c4cc(OC)c(OC)cc4c(OCCCCCCCCOc4cc5c6cc(OC)c(OC)cc6c[n+](C)c5c5cc(OC)c(OC)cc45)cc3c2cc1OC 150621157 NIUPMBSVKHYYCM-UHFFFAOYSA-N 871.040 10.122 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 164063042 JCHWTDUXZMFHRP-UHFFFAOYSA-N 644.729 5.182 5 1 KKBF Cc1cc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cnc1N 165165113 VGYPKOHSNAOBNA-UHFFFAOYSA-N 858.462 8.069 5 1 KKBF O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4n4cc5ccccc5c34)cc2)CC1 199678757 UYWIIFFWRJMXNP-UHFFFAOYSA-N 523.640 6.788 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1[C@H](C)CC 238737142 KQLJUWCOIREOFQ-UFRRYBOJSA-N 622.810 8.103 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@H]24)[C@@H]13 253680124 XNLNOPNZZFRERA-NPKUYKIHSA-N 867.150 10.003 5 1 KKBF Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCO[C@H](CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1 299854917 AOURXVFSQGNTBS-LDLOPFEMSA-N 998.131 9.159 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cc([N+](=O)[O-])c(Cl)cc5[nH]4)c3)cc2)c1 586881855 YRJBEQVKQVDXMT-UHFFFAOYSA-N 557.902 6.220 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587056861 VEJLHSVWJJQSIA-NRFANRHFSA-N 559.932 6.523 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(F)c(F)c(F)c4[nH]3)c-2cc1F 587171795 BJNIAKUTKGCYSG-UHFFFAOYSA-N 734.685 8.414 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587225971 ZRJDVBISYBVVRW-LJAQVGFWSA-N 547.618 7.287 5 1 KKBF COc1cccc(-c2c([C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c(C)nc3c2oc2ccccc23)c1 587361901 BLOBNJXHGLVICP-SMCANUKXSA-N 584.584 7.423 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1[N+](=O)[O-] 587576571 OYMNZDPHEYTDRW-SVEHJYQDSA-N 527.485 5.405 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587663980 UXHRVOVTJBDFNR-UHFFFAOYSA-N 544.608 5.803 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)cc2Cl)cc1[N+](=O)[O-] 587693995 KOGHRSGEGWEZBS-SGANQWHYSA-N 533.825 6.835 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc([N+](=O)[O-])cc1 587749200 CNZWXCOMBHUWTM-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)[C@](C)(O)C1 587837318 FSGRUTREEDQBQQ-ZEGZEKHSSA-N 873.001 11.454 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587962507 YEBSHZAGGWGJAY-WWMAXSSBSA-N 656.823 10.699 5 1 KKBF CC(C)(C)O[C@@H]1C[C@@]2(N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)[C@@H]1n1cccn1 963031280 WTAKTDDSOVUTHZ-ZIZSBFCRSA-N 547.659 5.055 5 1 KKBF COc1ccc2c(c1OC)C1(CCN(c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])CC1)N(C(=O)c1ccccc1N)CC2 963137185 IASOJEGGZWLNQT-UHFFFAOYSA-N 615.565 5.315 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963189876 NIGWTBSEPYKXDO-NQIIRXRSSA-N 516.303 5.808 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](COc2cccc3c(O)nccc23)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229367 VVLZKGZDBIJGLH-GCBNJDDTSA-N 754.708 7.045 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(C(C)(F)F)cc1)C2 1772611875 YEHVCEFWELXCEG-VLGZQIBNSA-N 580.736 6.393 5 1 KKBF COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857535560 KENGSUDQUORMPW-QDEBQFNMSA-N 585.697 6.390 5 1 KKBF CC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857604899 JYKQTMJLYXIQRG-NRFANRHFSA-N 614.612 7.436 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356706528 JCBOYZRLWKXGOX-KXQOOQHDSA-N 534.872 12.238 5 1 KKBF CC(=O)c1cccn1[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356793804 KSMQMQRYODZHPE-YMMDKHRRSA-N 530.584 5.357 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 2480196 KZZMICCRUDGRAP-UHFFFAOYSA-N 539.947 6.089 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4055894 DHUKNTFIAVZIAS-NRSLUSSRSA-N 527.936 5.374 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NC3CCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 82163443 SRYRVNPCVWNIAI-UHFFFAOYSA-N 512.422 7.504 5 1 KKBF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(=O)/C=C/c6ccccc6[N+](=O)[O-])CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 95564328 XVTNATSYPGQDGL-BRIUOMKDSA-N 750.930 5.284 5 1 KKBF CCCCCCc1ccc(-c2ccc(C(=O)Nc3ccccc3C[P@](=O)(O)OCC[N+](C)(C)C)cc2)cc1 114298329 VPXDSGGBUVEUNQ-UHFFFAOYSA-O 537.661 7.137 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 169636657 RSHFXVVRRRVVNQ-ULCYPXOHSA-N 731.027 8.538 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)c(C)c1C 586950991 PQQDNEPWDBBHSU-UHFFFAOYSA-N 673.747 7.855 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587003735 SLWUEIYGRLQHPF-CSKARUKUSA-N 501.340 6.628 5 1 KKBF N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1cccc2ccccc12 587258739 RLZLRFNCOAPLEF-SANMLTNESA-N 541.563 6.241 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cncc(-c5cccc([N+](=O)[O-])c5)c4)[nH]c3c2)cc1 587270733 ZSDPPDLSVXVYNF-UHFFFAOYSA-N 501.524 5.010 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccs3)c(C(=O)C(F)(F)C(F)(F)F)c2c1 587619157 BKKLLXZTOQDSLV-UHFFFAOYSA-N 575.493 5.994 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587744372 DSUCHAUCYCCVSZ-YHAMSUFESA-N 563.468 5.351 5 1 KKBF C[C@@]1(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008154 CSZBBJYVSDYYSJ-JTSJOTPCSA-N 573.049 6.135 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)N1 963197891 UPDZATYOGPOOSP-IERDGZPVSA-N 508.905 6.107 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2nc3c(s2)C[C@H](c2ccccc2)CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215006 APICEBKJIMFLDX-BRPRIAADSA-N 718.744 7.287 5 1 KKBF COCCCn1c(C)c(C)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963236379 MIMBAXWGVXTKBJ-NYDCQLBNSA-N 684.702 6.322 5 1 KKBF Cc1cc(-c2[nH]c3ccccc3c2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)s1 963239371 QGIXAQVHMYSQQC-MFACQUFMSA-N 730.755 8.385 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(Cl)c(Cl)c1)C2 1772610999 YTOFDAKDKNHFCX-LSBVCFOGSA-N 585.592 6.588 5 1 KKBF C/C=C1/C[N@@+]2(C)CCc3c([nH]c4ccc(O)c([C@H]5C[C@@H]6/C(=C\C)CN(C)[C@@H](Cc7c5[nH]c5ccccc75)[C@@]6(CO)C(=O)OC)c34)[C@@H]2C[C@@H]1CCO 1857628527 IWPQDXAOVDLHRR-CVTPMETNSA-O 693.909 5.854 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356506944 NESPPCWGYRQEJQ-UHFFFAOYSA-N 564.854 11.613 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1cccc(Cl)c1)C(C)(C)O2 49889470 ZTKGYBSMPMOPPR-YBKGWWTBSA-N 570.041 6.337 5 1 KKBF CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC 64237891 DEXURNNEZQWOMA-PYCBVSLESA-N 564.663 5.122 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCc3cccc(OC)c3OC)c2cc1OC 105118866 XDZKZXDLFGOOHO-UHFFFAOYSA-N 618.691 5.158 5 1 KKBF CN(C[C@@H](CCN1CCC2(CC1)CC(=O)Nc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 150607863 JDOXYNLZNOJTOI-JOCHJYFZSA-N 631.582 6.072 5 1 KKBF COc1ccc(Cc2c(-c3ccc(O)cc3O)c3cc(OC)c(O)c(OC)c3c3cc4cc(O)c(=O)cc-4oc23)c(OC)c1 238740515 ZGSDJCPYGXGUBM-UHFFFAOYSA-N 596.588 6.166 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586903259 ORGFQKSNBUNRHX-MKXKNIJKSA-N 591.812 9.550 5 1 KKBF Cc1nn(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C)c1Br 586978716 CYPOUQQXPYHTBX-UHFFFAOYSA-N 559.376 5.469 5 1 KKBF Cc1cc2[nH]c([C@H](Cc3ccc(OCc4c(Cl)cccc4Cl)cc3)NC(=O)OC(C)(C)C)nc2cc1[N+](=O)[O-] 587046328 GBSLOZKTBMDVHY-DEOSSOPVSA-N 571.461 7.474 5 1 KKBF COC(=O)c1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c(F)c1Nc1ccccc1 587055861 QSIXDVDNEUVRGC-NRFANRHFSA-N 539.951 5.921 5 1 KKBF CC(C)CCOc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Br 587117513 DZSAMWSQEZKDGO-UHFFFAOYSA-N 552.351 6.589 5 1 KKBF C[C@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587550188 VDHWWAHYPYBMSW-NPMXOYFQSA-N 504.278 5.255 5 1 KKBF COC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619506 HWOCAEQRGNOTQU-UHFFFAOYSA-N 549.483 5.358 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cc4ccccc4o3)c2c1 587620033 PAXULOASYJGZIP-UHFFFAOYSA-N 559.478 5.882 5 1 KKBF CCc1ccc(NC(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587620796 GNXCGEITLDMGHG-UHFFFAOYSA-N 508.556 5.009 5 1 KKBF COC(=O)c1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)cn1C(=O)OC(C)(C)C 587621279 RQHWOYQYOIOSFS-UHFFFAOYSA-N 584.607 5.232 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccccc1[N+](=O)[O-] 587749072 WWXCRCIJWFMVGV-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] 587866784 PMEGKPYHIGUMRK-UHFFFAOYSA-N 532.500 5.666 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C 936069818 QEIVSWXZEWDIPZ-WXJBLVLISA-N 534.872 12.408 5 1 KKBF in-vitro CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CO 936070138 IFTRFNLCKUZSNG-JOECMLBZSA-N 552.887 11.910 5 1 KKBF in-vitro O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccc([N+](=O)[O-])cc3)(c3ncc(C(F)(F)F)cc3Cl)N12 962630273 DWLMHZIJTJIERM-CLJLJLNGSA-N 556.928 5.601 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2nc3cc(F)ccc3s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230731 HTWRNVVRGFDCDL-CUBQBAPOSA-N 656.604 6.307 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](C)C[C@@]2(C)O1 2356286242 CLGFMDWNSYMFRK-YRIZCYLLSA-N 598.912 9.994 5 1 KKBF CCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356707096 YQLYHOSTKBHJCE-IMPHCGKHSA-N 953.264 7.937 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209746 DDFGSTXHUPXEJD-RBBKRZOGSA-N 554.308 6.208 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 42852063 XOKSQIGOCSEXEF-NGYPEZQGSA-N 638.761 7.175 5 1 KKBF biogenic,in-vitro CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 85965460 DJOWTWWHMWQATC-WCKOLAJYSA-N 602.900 8.713 5 1 KKBF endogenous,in-man CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@@]1(C)C[C@H](O)CC2(C)C 100203931 SZCBXWMUOPQSOX-OYHASKBQSA-N 600.884 8.970 5 1 KKBF in-vitro CCOc1ccc([C@@H]2C3=C(O)CC(C)(C)CC3=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c32)cc1 103948495 GUEJURRKZHUURW-JOCHJYFZSA-N 532.622 6.632 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 105164703 WWJFHADCKPQKHO-RHYIPFRBSA-N 513.642 6.197 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O[C@@H]1O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]1O 255284882 YOTMSGULIKMYJV-HDRMPRPCSA-N 927.361 13.422 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1 586933777 WHHIDEBWAYLSNE-HHHXNRCGSA-N 668.736 5.037 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Cl)cc(Br)c2[nH]1 586949515 XTEUHHZDFJWFCM-UHFFFAOYSA-N 521.780 5.663 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2ccc([N+](=O)[O-])cc2[nH]1 587001505 RWIFUQQJXGXCRZ-GCZGUMMQSA-N 719.637 8.046 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010489 KUUQQRZWBAVDSD-FMMZJVGLSA-N 584.852 5.864 5 1 KKBF CNc1cc(Cl)ccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587066510 CYNBUWXPTIWCPN-UHFFFAOYSA-N 511.921 6.207 5 1 KKBF Cn1nc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131351 YIEHSBDADYXFNM-UHFFFAOYSA-N 515.274 5.451 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)cnc4[nH]3)c-2cc1F 587172866 NVXDSBQXSGSZKM-UHFFFAOYSA-N 716.148 8.045 5 1 KKBF Cc1c(F)ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173127 WPFJGQNHNGDDCZ-UHFFFAOYSA-N 712.732 8.444 5 1 KKBF C[C@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333328 NEYXHHOVDBZDOA-POURPWNDSA-N 531.511 6.518 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)nc4c(C)cccc4c3Cl)c2c1 587619023 YJOGZORTFZFBGP-UHFFFAOYSA-N 565.051 6.603 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3)c2c1 587620233 SMBNFKKJQWHOCF-UHFFFAOYSA-N 505.474 5.880 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)cc2OC)c([N+](=O)[O-])c1 962647614 VXGNKMVWMBPOJH-GUZYMRFCSA-N 642.778 6.263 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3cc4ccc5c(=O)c6ccccc6c6cc7ccc1c3c7c4c56)N(C(=O)c1ccccc1N)CC2 963148914 CSFAVIXPMVFFOU-QZNUWAOFSA-N 688.783 9.259 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(O)[nH]c3cccc(Cl)c23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215866 NPKWHKFCQWTQMW-CUBQBAPOSA-N 671.018 6.399 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Br)cc2)(c2cc3c(cc2Br)OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226640 OYEPWUSEEITIFA-RUCSKDCOSA-N 873.463 8.057 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](CCNc2cccc([N+](=O)[O-])c2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963363040 BQLRFWMPCLXJRK-OMBCEYFDSA-N 748.630 8.158 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21c2ccccc2C(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963905407 XBPVKOBWUGLURA-HYAJJASKSA-N 644.684 6.919 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1)OCc1ccccc1 1857619691 VICYRHHEPALLBZ-RHIJFGJISA-N 549.627 5.873 5 1 KKBF COc1c(Br)cc(Br)cc1/C=C/c1nnc(-c2cc(C)cc3c(=O)c4ccccc4c(O)nc23)o1 1857757743 HMUULNNCICHVSC-BQYQJAHWSA-N 595.247 6.516 5 1 KKBF CO[C@H]1[C@H](O)[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@@H](C)[C@H]1O 2356588774 GJBNWIQKAHADSI-HIQRHPRZSA-N 745.054 9.190 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356620951 JVPASJUYZJKFHY-MYXYSOIMSA-N 600.884 8.489 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356781439 BEFVBSDJQFOALN-UHFFFAOYSA-N 578.881 11.701 5 1 KKBF O=C(Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 17546123 CAEZZXGUJOQYRB-UHFFFAOYSA-N 552.456 7.752 5 3 KKBF CN(CCCNC(=O)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 2481225 ATLLOIXAGZFOMP-UHFFFAOYSA-N 525.392 6.480 5 1 KKBF CCCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 26501403 MHXBCXIPENANJY-GDLZYMKVSA-N 622.788 5.902 5 1 KKBF O=C(O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 28636064 QIFOFCWBJPAXTM-UHFFFAOYSA-N 661.725 9.207 5 1 KKBF Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)ccc5nc34)n2)cc1 49757357 CVJJSTKWUDBARQ-UHFFFAOYSA-N 527.809 6.849 5 1 KKBF O=C1c2cc(Br)ccc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126885 FYLXQDKKYXQVKT-AREMUKBSSA-N 557.828 5.657 5 1 KKBF COc1c(O)ccc2c(=O)c3c(O)c([C@H]4c5c(cc(O)c6c(=O)c7ccc(O)c(OC)c7n(C)c56)O[C@@H]4C(C)(C)O)c4c(c3n(C)c12)C=CC(C)(C)O4 85907233 YDFOOKXFYDNPMQ-MGPFPDDXSA-N 722.747 5.384 5 1 KKBF endogenous,in-man COc1cc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)c(OC)cc45)c(O)cc(OC)c32)cc1O 86021268 YPXFNDKNNGQAKQ-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2C)CC1 95578630 JILGIBGANUTVKA-CDSHQWRTSA-N 524.068 7.089 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2)N1 102266549 UARBBFNMGDGBNN-QHCPKHFHSA-N 503.540 5.349 5 1 KKBF O=C(NN1C(=O)/C(=C/c2cccc(Br)c2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103217164 HUOQPTUZYGBQAU-LRUGRNCASA-N 586.467 6.984 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=CCC=5)C7)[C@@H]%10[C@@H]4[C@@]31C[N+](C)(C)C[C@@]%12%151 253664582 GKXOHNJWRRFFIC-AQGHRRJQSA-N 857.028 11.788 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)N2)O4 299807667 WXYXOLOYHINIBZ-XAHJPNKISA-O 797.963 6.121 5 1 KKBF C[N+]12CCCCC1(CCCC/N=c1/cc3n(-c4ccccc4)c4ccccc4nc-3cc1Nc1ccccc1)CCCC2 299838732 QXHBJNRVZJNIAT-SCURRHDHSA-N 570.805 8.498 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473182950 BPIBUZITIQNJJE-FPQPTYHCSA-O 520.665 5.117 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586903160 NSHNKHFQJFEJJZ-OZIZSTCGSA-N 783.022 11.785 5 1 KKBF CCCCC/C=C/C/C=C\C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933198 AXVXRSYUPGYFSL-SEUAOLPVSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CC(=O)c1ccc2c(c1)[C@@]1(c3ccccc3C(=O)c3c1ccc(C)c3[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637866 YPNDAPLYSKJFTL-DLLPINGYSA-N 556.571 5.189 5 1 KKBF C[C@]1(c2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966795 ADNRWYNNQAFRPN-QMHKHESXSA-N 543.737 6.488 5 1 KKBF COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963070010 KOIGCMDCOJEIQF-MFYCAMOKSA-N 648.625 5.872 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@@]1(C4)NCCc2c(C)ccnc21)[C@H](CCC(=O)OC)[C@@H]3C 963073423 PWNBBRJYJAMAIZ-XRCCUBDGSA-N 666.870 8.097 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC(C)=CC=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356446260 CYJSOHOPVZDWOP-AGSXMJPOSA-N 568.886 10.403 5 1 KKBF O=c1occ(-c2ccc(O)cc2[N+](=O)[O-])c2c1C=CC(=CC=C1C=Cc3c(c(-c4ccc(O)cc4[N+](=O)[O-])coc3=O)O1)O2 2356815257 RJHAVPXRQFPYCO-UHFFFAOYSA-N 596.460 5.434 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]1CC[C@@H]2[C@H](CN5C[C@H](C)CC[C@@H]5[C@]2(C)O)[C@@H]1C[C@@H]34)c1ccc2cc3ccccc3cc2c1 2356853503 RGVXOIYMPRRWIP-JPDYWHDBSA-N 786.198 11.525 5 1 KKBF COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4052066 NNLWNHJWPAIGDW-UKILVPOCSA-N 544.391 5.370 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075824 WAJGDQOWMHVVCX-ILBGXUMGSA-N 526.420 6.607 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154458 VUYUCCZGXRANRR-VWNXMTODSA-N 563.916 5.954 5 1 KKBF C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1 13812806 LSYBYGJFFLWZJR-UHFFFAOYSA-N 516.130 8.188 5 1 KKBF O[C@H](COc1ccc(C(c2ccc(OC[C@@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCC1 28529171 ADGSCFWBRFHBMB-HEVIKAOCSA-N 630.829 6.844 5 1 KKBF CN(CCCCCCCCN(C)c1cc2nc(-c3ccccc3)nn3c4ccccc4c(c1=O)c23)Cc1ccccc1 95577158 BTHSAKDAWXIOHX-UHFFFAOYSA-N 557.742 7.410 5 1 KKBF C/C(=C\CC/C(C)=C/COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)CC/C=C(\C)CCCC(C)C 150564550 ZVGXPYSQQQYZBI-NHZIYRRHSA-O 807.215 13.679 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360598 SORXNHUWQSFGBC-JRMOYGTASA-O 772.872 5.269 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169718686 SQEOIKNCNRHYGE-VTIYRKAUSA-N 607.755 5.507 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCOC(=O)CCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253639228 UYVYEEQYDIESJM-DSHPCNEXSA-N 823.037 6.663 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)nc3ccc(O)c1c23 586988134 ZZKWOTYFUVDOMS-BTYSJIOQSA-N 556.530 5.804 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Cl)cc(-c4ccc(CO)cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587067671 JZTIYHDLRACAFF-UHFFFAOYSA-N 589.003 7.325 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587206163 VNIWGMGYJYNWQY-CPGNIVMQSA-N 631.733 5.891 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 587618319 NRUAAYNRYZJSMV-OZXSUGGESA-N 573.564 6.672 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)ccc3OC(F)(F)F)c(C)c2c1 587619214 CCWOJCVHERGDFS-UHFFFAOYSA-N 600.369 6.522 5 1 KKBF CC(=O)N1CC[C@@]2(c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc([N+](=O)[O-])cc21 962411037 YLSVALPKMNHEAY-QIKUIUABSA-N 604.619 5.250 5 1 KKBF C[C@]1(c2cc(Cl)ccc2[N+](=O)[O-])c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963094642 LVINIKCZMGJACW-QWOOXDRHSA-N 589.091 7.815 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)([C@@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963353808 UFLRDPPJXGSKKU-NINCUPTASA-N 627.093 7.322 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356497568 RSCRFTMXJDBKHT-UWXQCODUSA-N 568.886 10.547 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C[C@@H]2C(C)(C)CCC[C@]2(C)O1 2356727060 FSLLIPKSVXRYJI-PJKFIHJXSA-N 552.887 12.022 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4080006 RYXIWBMAEOQZIR-BDYUSTAISA-N 537.016 5.381 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OCC)cc1 4274719 QKZZSINHKBPJTA-RPBOFIJWSA-N 502.011 6.020 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 85561157 YZDLAYXNMSGPND-HPZHWKLKSA-O 805.111 12.016 5 1 KKBF endogenous,in-man O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 101146263 FBJFIBZGNZBQSD-SSEXGKCCSA-N 625.106 6.839 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4CCCC[C@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190489 BEVZZUVXDRNOMP-HXOBKFHXSA-N 531.638 6.850 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)c(Br)cc2c2cc(Br)ccc12 169337781 QFDQHCGPTFWSOK-DEOSSOPVSA-N 586.206 8.216 5 1 KKBF CC1=C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](OC(=O)CCC(=O)O)CC1(C)C 169354254 LTPLHBXCAPCQEY-PAGXAIFVSA-N 769.032 11.235 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4[C@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O 253991615 PDVIXLIAXMJOBZ-ZYBCLOSLSA-N 951.042 9.138 5 1 KKBF CC(C)=CC[C@H]([C@H]1O[C@@H]1/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 255217655 HKXMBXXNJAICIG-ULCUWANWSA-N 739.138 12.450 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(Nc4nc(-c5ccccn5)cs4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587021122 JWROTXANWDPGJS-UHFFFAOYSA-N 623.650 7.774 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587223687 PITSRMXYYGMSTG-RRHRGVEJSA-N 699.719 8.473 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3Cl)c(C(=O)c3ccc(Cl)cc3Cl)c2c1 587618202 OVVPFMIOFPAVBB-UHFFFAOYSA-N 665.338 8.397 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587858263 PRFYHLZAYZNTEB-XFNZEKPQSA-N 575.441 6.789 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 963147881 OUPOTEXDCUYRTF-WJZFPJNZSA-N 607.641 5.105 5 1 KKBF CCOP(=O)(OCC)[C@@H](NCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857568741 VBNUWWUFQITRRI-MUUNZHRXSA-O 533.714 7.118 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153521 NOSMFSSLFCUXIG-LMSSTIIKSA-N 561.635 5.716 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 26189044 YTYFONCKNDOXFI-RNGNHYPCSA-N 646.609 5.769 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(F)cc2)c(C(=O)c2ccccc2)c1 29330883 DWVVDTICAQQQFF-HEHNFIMWSA-N 603.606 7.448 5 1 KKBF COc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1 49778370 VXODFODGPYBQOF-UHFFFAOYSA-N 644.778 11.332 5 1 KKBF CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(C)c6CC)c(C)c5CC)C(C)=C4CC)[C@H](C)[C@@]13CC 58537885 RISACXCZQWMDFI-QSSUKDSPSA-N 576.785 8.809 5 1 KKBF Cn1c2c(O)cccc2c(=O)c2c(O)c([C@H]3CC(C)(C)Oc4cc(O)c5c(=O)c6cccc(O)c6n(C)c5c43)c3c(c21)C=CC(C)(C)O3 85852988 PIZIMOGOEZLCMG-FQEVSTJZSA-N 646.696 6.396 5 1 KKBF endogenous,in-man CC1=C[C@](C)(O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 103534270 CANBHAKPOREUGC-KVCTVTTFSA-N 598.912 10.005 5 1 KKBF biogenic,in-vitro CN1CCC(O)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165333123 PJLQBLHRFZDFGV-UHFFFAOYSA-N 891.919 8.467 5 1 KKBF OC/C=C1/C[N+]2([C@@H]3C=CCCC3)CC[C@H]3[C@@H]2C[C@@H]1C1=CN2c4ccccc4[C@@]45CC[N+]6([C@@H]7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@@H]56)N(c2ccccc2)[C@@H]13 169289649 JMUQZICSXGDWKN-FLGOTREOSA-N 749.056 7.782 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 169294855 KNYYYFVBCXZQSZ-OSADXMDESA-N 768.696 9.646 5 1 KKBF CC(=O)O[C@@H]1[C@@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@]12C 169446784 BGSZAXLLHYERSY-ANJNXOACSA-N 557.840 5.966 5 1 KKBF O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)n2c(O)csc2=O)cc1)N1CCCC1 169729289 WYJYFLBXNMNKHI-SANMLTNESA-N 559.644 5.680 5 1 KKBF COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@@H](O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206915063 ZNEMPMRHVDFJNF-URLMMPGGSA-N 692.894 6.129 5 1 KKBF C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C\C=5)C7)[C@@H]%10[C@@H]4[C@]31C[N+](C)(C)C[C@@]%12%151 377819885 GKXOHNJWRRFFIC-XGYWWHTASA-N 857.028 11.788 5 1 KKBF Cc1cc2[nH]c([C@@H](Cc3cc(I)c(O)c(I)c3)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587180302 MOJODKQGOIXZDG-HHHXNRCGSA-N 786.364 7.517 5 1 KKBF O=C(NC1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237347 HQHJYVSZKLQMMA-UHFFFAOYSA-N 541.611 6.204 5 1 KKBF CCN1C(=O)[C@](O)(c2c(-c3ccc(C(C)(C)C)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c2ccccc21 587621173 RADIHMXETQFZFM-PGUFJCEWSA-N 654.745 6.452 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C\C/C=C\CCCCC 685933191 YWVSCSFOXQDMHS-ZKHNKANXSA-O 855.171 12.905 5 1 KKBF endogenous,in-man O=[N+]([O-])c1cccc([C@]2(c3cncc4ccccc34)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962635549 IKAXHJCBHSFBRX-RYCFQHDISA-N 512.613 6.182 5 1 KKBF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCC[C@@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962703275 FZKXOAKXZUJSMR-LMNMAEAPSA-N 524.589 5.623 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@@]3(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1 963049077 UYICDZUTHKEKSY-HKBQPEDESA-N 558.082 5.407 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@](c2cccc([N+](=O)[O-])c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079684 PISYEBQXWZYCNJ-KAFYBFJGSA-N 800.732 8.982 5 1 KKBF CC(C)(C)OC(=O)NC[C@H](Cc1cncc2ccccc12)[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215519 BLFGTOJUEWALCE-ULEVKCMHSA-N 789.798 7.442 5 1 KKBF O=C(O)CCCCC[C@@]1(c2ccccc2C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226741 PYUACSYKRFIAII-SDZGCHGRSA-N 763.678 7.767 5 1 KKBF CC(C)(C)c1ccc2c(c1)[C@@]1(CCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233974 LAIPOZVYMODXGT-WLMPYFOXSA-N 679.682 6.793 5 1 KKBF O=C(Cn1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21)Nc1ccccc1 963234038 LOCJOOHQSOKUOW-PIZIKKFZSA-N 753.724 7.152 5 1 KKBF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C([C@]5(C)c6c(cc([N+](=O)[O-])c(O)c6[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC5c6ccccc6-c6ccccc65)[C@@]4(C)CC(=O)[C@H]32)C1 963243101 ZPJGJDNXPARRAU-FPXFWAHDSA-N 847.918 8.374 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2ccc(OCn3cc([N+](=O)[O-])cn3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963365596 IZLTZSUITXAEFJ-HEVIKAOCSA-N 646.656 5.972 5 1 KKBF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2sc(C)cn12 1857551102 ZQGPQYUMWPOYMF-UHFFFAOYSA-N 545.017 5.294 5 1 KKBF COc1ccc([C@H]2CC(Cn3c4ccccc4c4nc5cc(Cc6ccc7nc(-c8ccccc8)c(-c8ccccc8)nc7c6)ccc5nc43)=NN2C(=O)c2ccccc2)cc1 1857652329 XVJUFCRBAIQPCM-QSCHNALKSA-N 805.942 11.258 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccccc3Cl)c2c1 1857761210 NTJXTSMWRIJUOZ-SANMLTNESA-N 512.462 6.202 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@H]1C(C)=CC=CC1(C)C 2356693599 KVKOPGJGOPHXFQ-BCRBLDSWSA-N 568.886 10.405 5 1 KKBF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c5c(=O)c6cc7c(cc6c(=O)c5c5c(=O)c6cc8c(cc6c(=O)c5c4c(=O)c3cc12)C(=O)c1occ2c1[C@]8(C)CCC2)[C@@]1(C)CCCc2coc(c21)C7=O 2356787037 BFCIJTUOUVZWRO-UPMPAGDASA-N 948.936 8.420 5 1 KKBF Cc1cccc2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cccc(C)c6nc45)c3nc12 26403375 KJMJXRBAIXKWQU-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF C[C@@H](OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(C(=O)O[C@H](C)c4cccc5nc6c(C(=O)O)cccc6nc45)cccc3nc12 29414457 VMSHRRXYUKAFQF-WOJBJXKFSA-N 657.082 8.067 5 1 KKBF COc1ccc(CN(C)CCCCc2ccc(NC(=O)COc3cccc4sc5ccccc5c(=O)c34)cc2)cc1OC 49722520 SCNACEBAPZFQLY-UHFFFAOYSA-N 596.749 6.904 5 1 KKBF O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(-c2c3ccccc3c(-c3ccc(N4C(=O)c5cccc6cccc(c56)C4=O)cc3)c3ccccc23)cc1 49767272 UGYJBLYGVCZGQZ-UHFFFAOYSA-N 720.784 11.235 5 1 KKBF COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 64744265 IUUXWKRRZDDNQG-DJSFQYKBSA-N 570.946 13.011 5 1 KKBF in-vitro COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3c(c4ccccc4n3CCn3c([N+](=O)[O-])cnc3C)[C@H]21 103224848 UPZBXNNTBPHEOX-JORIVFIJSA-N 554.691 7.263 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C(=O)O[C@@H](CN(C)C)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 118921653 PEUFDGUSLWHDHU-ROPREJPYSA-N 557.928 7.824 5 1 KKBF CCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1 150571865 XGCXOERULQVQAD-LDLOPFEMSA-N 936.601 10.452 5 1 KKBF NC(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172832 MJVGNNZLHRXSSN-UHFFFAOYSA-N 723.740 7.095 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cccc([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587218309 IOZCNUUOUJCGMH-BHVANESWSA-N 656.695 7.695 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Br)cc3F)c2c1 587620657 WSVLUFLHPWZHFH-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCc2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)NC(=O)[C@H]2CCCCN2C1=O 587621411 SYQOMLARMRFCKL-WFGMOEQSSA-N 927.094 5.448 5 1 KKBF O=C(O)c1cc(NC(=S)n2nc3cc2Oc2ccc(F)cc2-3)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587876447 OXOKOMVGFVRFMX-UHFFFAOYSA-N 565.538 6.322 5 1 KKBF O=c1c(-c2ccc(Cl)c(Cl)c2)coc2c1c(O)cc1occ(-c3ccc(Cl)c(Cl)c3)c(=O)c12 653870736 OIHCTAQJARVNHI-UHFFFAOYSA-N 520.151 7.553 5 1 KKBF CCOC(=O)Cn1nc(C)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1Cl 963216006 OGXNHYYSCVESID-CUBQBAPOSA-N 706.064 5.280 5 1 KKBF CN1CCN(CCC[C@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963217191 PBMJXASUMCMAPC-AJCPBJRWSA-N 739.757 5.879 5 1 KKBF CC1(C)Oc2cccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2O1 963242167 WRCGWSIKLHSWFS-LSYYVWMOSA-N 653.600 6.066 5 1 KKBF CCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857545444 MFHFORSLECEOLZ-DDZLNHKNSA-N 707.872 7.716 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857559011 UIMZRNVDDIWWPP-FMQUCBEESA-N 627.778 7.705 5 1 KKBF O=C1Nc2ccc(Cl)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(F)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857606449 SECMCNXTXLAMRS-SKTIGWRFSA-N 568.992 5.958 5 1 KKBF CCN(CC)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3C(=O)O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 1911571857 BSQBZLICPFOVDY-UHFFFAOYSA-N 523.523 5.065 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O 2356540341 UVCQMCCIAHQDAF-QWKHHPMFSA-N 741.154 12.434 5 1 KKBF CO[C@@H]1C=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](OC)CC2(C)C)C(C)(C)C1 2356706651 OZILPOACCXVHBN-PHAUOLPESA-N 596.940 11.712 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4052053 PPQLYSLQPBZCTR-ISKFKSNPSA-N 528.348 5.081 5 1 KKBF Cc1cc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1NC(=O)c1cccc([N+](=O)[O-])c1 27103658 PRDMNXIIPFRHPG-UHFFFAOYSA-N 600.496 5.505 5 1 KKBF CN(C[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1[N+](=O)[O-] 28388776 GTDGHBDJSRQUCE-QFIPXVFZSA-N 556.490 6.131 5 1 KKBF CCN(CC)CCn1nc2c3c(OC)cccc3sc3c(NCCNC(=O)OC(C)(C)C)ccc1c32 29317884 ICGOWBMLYVDCRR-UHFFFAOYSA-N 511.692 5.691 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C(C)C 95577111 KNWSBIFPIIATQK-GZZLJNBRSA-N 503.528 6.605 5 1 KKBF C[N+]1(C)C[C@@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)[C@@]2(C1)[C@H]%22[C@H]%19c1c-%18c2c5c(c13)[C@@H]4[C@@H]7C9=C5[C@]1(C[N+](C)(C)C[C@]%10%131)[C@H]2[C@H]%17%14 150342195 GIMJQUGFAHIIBH-YCCUQALNSA-N 870.970 12.602 5 1 KKBF in-vivo C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@@]4(O)C(=O)OCC)[C@@H](CCC(=O)OCC)[C@@H]3C 238789243 OAORGVTWKUFGNG-ZZGHDODASA-N 666.775 7.025 5 1 KKBF CO[C@H]1[C@H](O)[C@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@@H](C)[C@H]1O 255212128 GJBNWIQKAHADSI-QUAMQAQOSA-N 745.054 9.190 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 299806635 FXEQZWHMONOEMA-KXNOEFIWSA-N 887.219 13.068 5 1 KKBF O=C(O)c1cc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586884193 OLZOMVURAQMDRN-ZVRUOKBOSA-N 506.558 6.313 5 1 KKBF Brc1ccccc1CC(Cc1ccccc1Br)c1nc2c3ccccc3c3ccccc3c2[nH]1 586975226 CSYONSCUPMEZDG-UHFFFAOYSA-N 570.328 8.963 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058855 RUWDOPJJXVAKDQ-NOZRDPDXSA-N 600.300 7.812 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587222850 JFPUQCSQGHDTRT-XMMPIXPASA-N 577.479 7.640 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C/C=C\C/C=C/CCCCC 685933185 INJQVJGRRCTICK-FOVARSTHSA-O 859.203 13.353 5 1 KKBF endogenous,in-man O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@](c2c3ccccc3cc3ccccc23)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963043524 UGSQHHQVRGQXQT-JGBHCADMSA-N 679.641 9.338 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CCC2OCCCO2)(c2c3ccccc3cc3ccccc23)N1 963172116 CNRXLQCNKJEWEA-HLADLETHSA-N 570.007 7.051 5 1 KKBF COc1ccccc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226611 OUHACXMNUMUMMM-OOOSNSGVSA-N 625.590 5.741 5 1 KKBF C[C@@]1(c2ccc(SCC(F)F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242155 WKUXWMOCPKQLER-NDOVKIIASA-N 691.665 7.090 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)N1C(=O)c1ccccc1 963450395 UAIIARSLPZQODV-NZQKXSOJSA-N 525.439 5.216 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(OCc3ccc([N+](=O)[O-])s3)c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 1911571441 ANRKJPFWIATOLK-HJWRWDBZSA-N 627.693 6.516 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C 2356711545 DHHWDJUUTBWANN-TYHGNQNSSA-N 566.870 10.323 5 1 KKBF Cc1cc(O)c2c3c(c4c5c(cc(O)cc5c13)O[B@@-]1(Oc3cccc5c3c(c3c6c(cccc65)C(=O)c5c(O)cc(C(C)C)cc5-3)O1)O4)-c1cc(C(C)C)cc(O)c1C2=O 2356814356 CAPPQOFPGCGSER-VCZQVZGSSA-N 793.613 10.778 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158658226 WLODZZFVZOPJFO-ACEXITHZSA-N 788.946 7.174 5 3 KKBF C[C@@H](CS[C@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O 36268473 MGJRCOWRBIRDII-HMILPKGGSA-N 551.064 7.503 5 1 KKBF CN(C)CCCNc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NCCCN(C)C)cc5)c4[nH]c23)cc1 49678090 PSEPTXYFUAQQQR-UHFFFAOYSA-N 633.797 5.913 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 95099541 ZVKXPPXCNUMUOR-XQCIUAMUSA-N 600.884 8.718 5 1 KKBF biogenic,in-vitro O=C(/C=C/c1ccccc1Cl)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103173773 XIQNEUBVJMHOAP-XZXPPUMWSA-N 519.344 6.382 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(N)nc(Br)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165400790 DNNXWOUOURTCHD-UHFFFAOYSA-N 923.331 8.523 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714257 YSIRHAOVEBLRHG-ZCYQVOJMSA-N 525.632 5.917 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\CC(C)(C)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)CC=C1 255219876 INIJNFJUNNZCLM-SXPBSCDKSA-N 713.012 8.730 5 1 KKBF Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCO[C@@H](CNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3)cc2)n1 299854912 AOURXVFSQGNTBS-KDXMTYKHSA-N 998.131 9.159 5 1 KKBF CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1 473111495 BIQKMKLWZZWWMJ-UHFFFAOYSA-N 887.136 7.235 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586906841 FIZYXHDIYSGSJW-WXJQUXPFSA-N 638.765 5.057 5 1 KKBF Cc1ccc(CSCCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586971729 XBCUFUPQCJTXJZ-UHFFFAOYSA-N 536.609 6.629 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059219 VEQCNVISKFVAQF-DHIUTWEWSA-N 522.392 6.445 5 1 KKBF O=C(O)c1ccccc1NCCNc1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587231053 LLZMXYIHHIXPQE-UHFFFAOYSA-N 626.625 6.734 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)[C@@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C(Cl)(Cl)[C@]6(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@@]6(Cl)[C@@]53Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618878 XYJHLUVMGASJJJ-JMXXLLEUSA-N 938.108 7.327 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c([C@](O)(c3ccccc3)C(F)(F)F)c2c1 587619608 KTUPQRIBUYRVMJ-AREMUKBSSA-N 577.581 5.981 5 1 KKBF O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656309 JMADTZMNWZYNCR-UHFFFAOYSA-N 503.417 5.110 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 962982323 ACZOVIDAHNZHCH-MGBGTMOVSA-N 601.055 6.592 5 1 KKBF COc1ccc2c(c1O)OC(c1ccccc1)=C[C@@]21N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963012862 HKCBAHTWDLUPLX-PLGUFQJHSA-N 607.666 6.226 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)c1ccc(Cl)cc1 963029206 UIRFWVAZJYWBHZ-YIXXDRMTSA-N 576.392 6.884 5 1 KKBF CC(=O)N(c1nc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cs1)c1c(C)cccc1C 963218007 FMBFLKFCQAXZPV-BZKUTMRRSA-N 749.758 7.316 5 1 KKBF Cc1cccn2c(=O)c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(N3C[C@H](C)O[C@H](C)C3)nc12 963220974 JCSICKSBAPNJES-MJAUPXOOSA-N 776.759 5.488 5 1 KKBF CCOC(=O)C[C@@]1(c2nccs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227756 QZXCWIOAZHQXKG-BNHRFMORSA-N 674.644 5.122 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C)(C(C)(C)c2ccc([N+](=O)[O-])cc2)N1C(C)=O 963300386 DOQABCBPCXSDTC-WXLVEAMESA-N 760.822 5.591 5 1 KKBF CC1=C[C@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 2356475316 XYRCPMXSIHHGSO-VLAOEWOHSA-N 620.610 6.983 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@@H]1O)[C@@]35O 2356623134 BPTBAWXYTBXODK-AXVSNBCPSA-N 850.965 5.008 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356662158 DQUASIRQTBWOEF-ZESVVUHVSA-N 568.886 10.714 5 1 KKBF CCC[C@H](C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@@H]21 2356854355 RNUJMOWNZILJQT-GTEMSNBFSA-N 774.187 10.992 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CNC3CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529434 SUQABIZZBICTRV-YJNPBZNESA-N 503.642 6.674 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1 65731464 QRSSYNAUQYYMPH-YFVOGFIZSA-N 608.674 8.298 5 1 KKBF in-vitro O=[N+]([O-])c1cc(-c2c3nc(c(-c4ccc(Cl)c([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4ccc(Cl)c([N+](=O)[O-])c4)c4ccc([nH]4)c(-c4ccc(Cl)c([N+](=O)[O-])c4)c4nc2C=C4)C=C3)ccc1Cl 150616734 KIMOMFZQAZAVGG-UHFFFAOYSA-N 932.520 13.570 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C/C=C\C=C/C=C\C=C/C=C\c1ccc(O)cc1 238789096 AOZBVYBGGHRXJX-OJDLPLMSSA-N 650.944 11.962 5 1 KKBF C/C=C1/C[N@@+]2(C)CCc3c([nH]c4ccc(O)c(C5=C[C@@]6(CC)CCCN7CCc8c(n5c5ccccc85)[C@H]76)c34)[C@H]2C[C@@H]1CCO 254043132 ILPBHDHHAZOYPC-RBBMVLDQSA-O 603.831 7.213 5 1 KKBF C/C=C1/C[N@@+](C)([O-])[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@H]1[C@@H]2C(=O)OC 255208835 FCBKMLKKVUOVOU-YCPSYBEASA-N 720.911 6.502 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1 587225179 SADARHGVEKDNQL-MPQUPPDSSA-N 675.789 6.751 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 587540453 AGPQHGLUOKDJBI-OZXSUGGESA-N 508.313 6.513 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)s3)c(C(=O)C(F)(F)F)c2c1 587620678 XSENZVJXWZFWQH-UHFFFAOYSA-N 559.931 6.012 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3F)c(C)c2c1 587620690 YICHIFDVPGWBGS-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Cn3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587663574 LOXURQVEKYWWFU-HXUWFJFHSA-N 546.628 5.257 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c(=O)c3ccccc23)c(O)c1 587666111 PLLFCLGCCIIDKM-UHFFFAOYSA-N 754.865 8.703 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747133 MGEXLGQCCYPHDD-BZQUYTCOSA-N 513.407 7.210 5 1 KKBF COc1ccc([N+](=O)[O-])cc1O[C@@H](C)[C@@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475007 NINJWOVINUPKJE-QZTWDDCPSA-N 609.635 5.942 5 1 KKBF O=C(O)CC[C@]1(c2cc3ccccc3c3ccccc23)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092681 WFOUADYSZHRSRE-WVXCAHAHSA-N 667.805 9.405 5 1 KKBF CCOC(=O)CCC[C@]1(c2cc3ccccc3c3ccccc23)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963155308 ZCHIFGKVLJNMPZ-IEWVHIKDSA-N 574.699 6.673 5 1 KKBF O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCCCC2)cc1 1772594235 PMOOTIBHNJBIJU-UHFFFAOYSA-N 502.523 6.770 5 1 KKBF COc1ccc(-c2nc([C@@H](c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1 1857749029 QUGDUTUJDLPFTI-UUWRZZSWSA-N 577.644 8.751 5 1 KKBF COc1ccc(C(=O)OC2=CS(=O)(=O)Nc3ccc(Oc4ccccc4Br)cc32)cc1[N+](=O)[O-] 1857772587 HYADBWREHMOEJH-UHFFFAOYSA-N 547.339 5.069 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(O[C@H](C)c3ccc([N+](=O)[O-])s3)c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 1911585638 IOOAIECOUCKQBQ-GDCKJWNLSA-N 641.720 7.077 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C 2356497569 RSCRFTMXJDBKHT-XPSQVAKYSA-N 568.886 10.547 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154071 SBCAGRAEWJIQNQ-AOYPEHQESA-N 572.401 5.480 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105163977 UQXATNLMILGAPW-XKEWOQQVSA-N 517.605 5.646 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198923 UPNHCUQPKPLGGW-UHFFFAOYSA-N 602.425 8.780 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627096 RECGYOHQDUXTDP-CPMYMSRISA-O 729.013 10.572 5 1 KKBF CC(C)=CC[C@H]1CC=C(C)[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 169636662 NTGKQTNJZISUML-SGELGSKTSA-N 673.126 15.482 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169715731 JWIXQLYEPDLLJM-CDZUIXILSA-N 593.728 5.117 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC)[C@H]3C 254076571 IWKYEJKHXKRZIJ-ZNDFVVDHSA-N 606.723 7.209 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299812784 VWMQAEAFYYKUER-BAKLQDGWSA-O 822.932 6.422 5 1 KKBF COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 586995512 ICIBIYRIUMPMMZ-PIVPDACSSA-N 874.653 6.581 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010607 LVPKNGCXNBXREZ-ZLWXWRSGSA-N 505.956 5.101 5 1 KKBF CC(C)Oc1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587053767 GRSVUVVNVRDTCO-LJQANCHMSA-N 509.788 5.801 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2)c(OC)c1 587218626 KBTOHHKRFYLSMA-QNGWXLTQSA-N 701.692 7.604 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587512387 XFDCKQWNBUIXPR-PGUFJCEWSA-N 635.629 6.660 5 1 KKBF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587575650 KARZVDCTWWKFFF-POURPWNDSA-N 506.514 6.315 5 1 KKBF CCOC(=O)c1c(-c2ccccc2I)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621594 WOEXLRRIIHPFEU-UHFFFAOYSA-N 621.409 5.334 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc([N+](=O)[O-])c(OCc4ccccc4)c3)c(=O)c3ccccc23)cc1OCC 587668835 GKOJFUPTXSQYJE-UHFFFAOYSA-N 565.582 6.037 5 1 KKBF CN(C)c1ccc([N+](=O)[O-])cc1[C@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962398993 BRWLJZPOWFNILO-LOYHVIPDSA-N 564.598 5.406 5 1 KKBF CCOc1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963157406 LHOKWAHKDHHKIM-SSEXGKCCSA-N 614.611 6.081 5 1 KKBF COc1cc2c(cc1OC)[C@](CC(=O)Nc1ccccc1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1N)CC2 963161802 VSMRXGZWEREGJD-YTTGMZPUSA-N 566.614 5.165 5 1 KKBF O=c1c2ccccc2c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1ccccc1[C@]51NCCc2cc(Cl)ccc21 963381613 XFZKMERQNFKZIH-WBCKFURZSA-N 594.113 9.913 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@H]1O)[C@]35O 2356390898 MJVJZICTCVDWSM-VBNKAHNHSA-N 852.981 5.232 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356620928 JJPMVSRTRMLHST-KLESUSOLSA-N 584.885 9.684 5 1 KKBF Cc1nc2nc(C)n(CCN3CCOCC3)c(=O)c2c(-c2cccc([N+](=O)[O-])c2)c1C(=O)CCCCCCCCCCN1CCC(c2ccccc2)(c2ccccc2)CC1 95547318 OIEYZZYIHLZSMK-UHFFFAOYSA-N 813.056 9.091 5 3 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023037 LFGHUEDFJXWXOR-XDSPJLLDSA-N 718.896 5.714 5 3 KKBF COc1cc2c(=O)n(CCN(Cc3ccccc3)C(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 28477000 XYRZFYWJJYQIPV-UHFFFAOYSA-N 525.605 5.359 5 1 KKBF COc1cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 98082587 PESRZWMWLNBYPL-SANMLTNESA-N 560.998 5.173 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105197959 NDDLTJYXDIINHD-GAJHUEQPSA-N 531.638 6.850 5 1 KKBF Brc1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N+]6(Cc7ccc(Br)cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 169350919 XDSPKYGOPLCTEA-YIGIZFADSA-N 926.838 9.586 5 1 KKBF COc1ccc(C[N+]2(C[C@H]3c4ccccc4CCN3C(=O)[C@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 209477792 YHJATQTXAMPPPC-KYJUHHDHSA-N 530.088 5.955 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@@+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1c1cc(OC)c(OC)c(OC)c1)CC2 253851588 IOIXJEKOVJSZRM-AFTYKRFBSA-N 979.561 7.646 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@]34c5ccccc5N5[C@H]([C@H]6[C@@H]7Cc8c([nH]c9ccccc89)[C@@H]8C[C@H]6/C(=C\C)CN87)OC=C([C@@H]1C[C@H]32)[C@H]54 255218775 HUOLSLCFTVDBMI-IEVFWINASA-N 584.764 6.465 5 1 KKBF O=C(O)c1cc2[nH]c(C(C[C@H]3CCCN3)=C(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587088416 NEOLYVSRYQMPGJ-CYBMUJFWSA-N 517.488 5.595 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(C(F)(F)F)cc(Br)cc4[nH]3)cc2)nc1C(F)(F)F 587117116 AAGPRUXKRJSVNC-UHFFFAOYSA-N 534.214 6.183 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4ccc(Cn5cc([N+](=O)[O-])c(C(F)(F)F)n5)cc4)nc3cc21 587118339 MKDNAZFJZOYVAU-UHFFFAOYSA-N 725.592 6.820 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(CO)cc4[nH]3)c-2cc1F 587173102 VJWPQFQOYCIAHY-UHFFFAOYSA-N 710.741 7.489 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546470 QYSYKIBRFUONED-YZNIXAGQSA-N 554.942 6.233 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 587549290 ZGNQCIOUUSYTSO-IGKIAQTJSA-N 538.339 6.889 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)N[C@H](C)Cc4cc(Br)c(F)cc43)c2)cc1[N+](=O)[O-] 587746751 LCSYAWPXAWZEQZ-SGANQWHYSA-N 512.379 5.855 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587748087 SGOCENLLBRJTJT-CMJOXMDJSA-N 549.441 5.177 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Br)cc2)(C2CNC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212150 CVKBGZKJGZSEEI-IPZQJPLYSA-N 715.513 5.695 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(C(F)(F)F)nn2C2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241601 WDZIGZPHOVIJSG-WNJJXGMVSA-N 707.618 6.889 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 2356704944 NTGKQTNJZISUML-KDQUBTEHSA-N 673.126 15.482 5 1 KKBF CO[C@@H]1C=C(C)[C@@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](OC)CC2(C)C)C(C)(C)C1 2356706650 OZILPOACCXVHBN-LIVPZPDMSA-N 596.940 11.712 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H]1OCc1ccc([N+](=O)[O-])cc1 2356862722 HIXIARAILBPEQH-BHRQNAQDSA-N 659.648 6.429 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209753 DDFGSTXHUPXEJD-UNMCSNQZSA-N 554.308 6.208 5 1 KKBF CCCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 4321868 FHANUUIRANWSNA-UHFFFAOYSA-N 561.591 6.052 5 1 KKBF CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3oc4c5c(c(O)cc4c3c(=O)c2c1O)OC(C)(C)C=C5 15206034 PVEAILZIDDKAJE-UHFFFAOYSA-N 502.563 7.011 5 1 KKBF biogenic COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5n(C)c34)cc2)cc1OC 26498998 CGWQTLHTXFBCKH-UHFFFAOYSA-N 535.644 5.636 5 1 KKBF CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccc([N+](=O)[O-])cc1 26986245 NCHZWYVOXHDWLS-GOQOSDJISA-N 654.855 5.337 5 1 KKBF COc1ccccc1N1CCN(CCCCn2c(=O)c3c(-c4ccccc4)c4c(=O)c5ccccc5c4c(-c4ccccc4)c3c2=O)CC1 96929815 KSWSCNCILCIQDC-UHFFFAOYSA-N 647.775 6.849 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@H]1O 100322201 RQWOHGAQECLWCJ-HCYHZQCOSA-N 596.852 8.905 5 1 KKBF aggregator C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 100781357 YLUSVJDFTAATNS-YLNNOVQISA-N 600.884 8.970 5 1 KKBF endogenous,in-man COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@H](CO)Cc2ccccc2)cc1OCc1ccccc1 104324378 WCDJKRBAAQNTCP-VWLOTQADSA-N 614.054 6.491 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC 150600387 IPYJFZCXFJSRIC-GPRYNTFPSA-N 624.738 6.725 5 1 KKBF CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(OCCOCCOCCN(CCOCCOCCN)C(=O)CCCc7ccc8ccc9cccc%10ccc7c8c9%10)cc6)nc5c4)nc3c2)CC1 150614625 OXAAGPAGZAKPAG-UHFFFAOYSA-N 957.189 8.678 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@H]%16[C@@H]%13[C@@]%114C[N+](C)(C)C[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@]23C1 169351323 GIMJQUGFAHIIBH-CRXCZTJOSA-N 870.970 12.602 5 1 KKBF CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)OCC[N+](C)(C)C 299839270 SBNQKNHKGKPJEV-UHFFFAOYSA-O 728.314 6.899 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1 586919912 JUAYDSUJGVQQTP-WJOKGBTCSA-N 658.623 7.324 5 1 KKBF CC(C)n1c(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cc(Br)c1Br 587005139 OYEXUTMQHANUGQ-UHFFFAOYSA-N 506.980 5.808 5 1 KKBF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c([N+](=O)[O-])c(Br)ccc6[nH]5)cc4)nc(O)c23)C1 587036996 CRGHOBUUABXDPC-GFCCVEGCSA-N 550.438 6.793 5 1 KKBF CCCC[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199680 NXQYTGZPBDFREN-BHVANESWSA-N 693.756 8.957 5 1 KKBF O=C(N[C@]1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237359 UZUDHDWEXFOGPL-JGCGQSQUSA-N 530.584 6.590 5 1 KKBF Cc1nn(C)c(Oc2c(-c3ccccc3)[nH]c3cccc([N+](=O)[O-])c23)c1C(=O)c1ccc(Cl)cc1Cl 587644984 SVBXYCKIOZEFDK-UHFFFAOYSA-N 521.360 7.115 5 1 KKBF Cc1cc(OCc2cccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c2)ccc1[N+](=O)[O-] 587660714 JKKMIFGVVKXOPZ-UHFFFAOYSA-N 509.493 5.687 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587747653 PCVCRPOXEKGRSQ-BZQUYTCOSA-N 507.363 5.973 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)[C@](C)(O)C1 587837282 FGAYIEDGDCNSAI-RSXOHGQTSA-N 873.001 11.454 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](O)C1 936069874 PKHJWTKRKQNNJE-SCNKBVHDSA-N 584.885 9.518 5 1 KKBF in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)[C@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)CCC1 936070131 GFPJSSAOISEBQL-KCCRXSMOSA-N 552.887 11.817 5 1 KKBF in-vitro COc1cc2c(cc1OC)[C@]1(C=C(Nc3ccccc3[N+](=O)[O-])CC(C)(C)C1)N(C(=O)c1ccccc1N)CC2 963142707 LAFWMTHRCCUOBA-WJOKGBTCSA-N 542.636 5.904 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCC(F)(F)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221289 XESLABXMWIZXRY-RBISFHTESA-N 595.511 5.484 5 1 KKBF C[C@]1(c2ccc(Br)cc2[N+](=O)[O-])c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227615 QKPWSGSVSRCSDS-IEWVHIKDSA-N 719.457 6.403 5 1 KKBF COC(=O)[C@@]1(CC[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CN(C(=O)OC(C)(C)C)CCC1=O 963228928 FOWXRQHQDJUCNP-VVNITRINSA-N 802.790 5.834 5 1 KKBF O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=C[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963230089 WGODPINAONJIDG-XFTGMPDSSA-N 897.758 6.555 5 1 KKBF COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OC/C=C(\C)CCC=C(C)C)cc2oc3cc(OC/C=C(\C)CCC=C(C)C)cc(OCC(=O)N[C@@H](CCCNC(=N)N)C(=O)OC)c3c(=O)c12 1772580620 SIEOZWKCYNPHDS-NWHVHHJWSA-N 989.181 5.689 5 1 KKBF O=[N+]([O-])c1cccc(N=c2nc(NC3=NC(c4ccccc4O)=C[C@H](c4ccccc4[N+](=O)[O-])S3)[nH]c(=Nc3cccc([N+](=O)[O-])c3)[nH]2)c1 1857597906 RPKCGVRDAPIUQJ-HHHXNRCGSA-N 678.647 5.930 5 1 KKBF O=[N+]([O-])c1cccc([C@H]2CC(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)=NN2c2ccccc2)c1 1911578479 FEUFGATZJQYMQJ-GDLZYMKVSA-N 522.586 6.142 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356814988 CNGRBDDCTFOAFH-JTLVTJOGSA-N 785.086 12.257 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4080622 WYDXVLNHUORNCI-UKILVPOCSA-N 528.392 5.751 5 1 KKBF COc1cc2c(cc1OCCCC(=O)Nc1cc3cccc4ccc5cccc1c5c43)N=C[C@@H]1CCCN1C2=O 27525159 KMQDKYIBRRZWEU-QHCPKHFHSA-N 531.612 6.711 5 1 KKBF COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742409 OUOHRLUFFWPQAV-RPBOFIJWSA-N 590.485 5.877 5 1 KKBF CC(C)CC[N+](CCCCCCCCCCCC[N+](CCC(C)C)(CCC(C)C)CCC(C)C)(CCC(C)C)CCC(C)C 28566683 VAFZUYXOHZDJOC-UHFFFAOYSA-N 623.196 12.798 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)[C@](C)(O)CCC=C(C)C 40164401 BMVRDJXDSMPZGO-HVKDRFHSSA-N 570.902 11.104 5 1 KKBF endogenous,in-man CCCCCCO[C@H](C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 58513031 KQOQYVOCTIVZIX-RWUBSVTLSA-N 650.864 8.989 5 1 KKBF c1ccc(CN2CCN(Cc3ccc4nc5ccc(CN6CCN(Cc7ccccc7)CC6)cc5nc4c3)CC2)cc1 137267800 SBYIVAHBYYOEJP-UHFFFAOYSA-N 556.758 5.419 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298652 BKXPSTDRLRHBDC-XLWGAEFPSA-N 596.039 5.967 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 238768259 BZHNBYTYUKKNRE-AQKFKSFVSA-N 580.729 7.213 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]2(O)C(C)(C)CCC[C@@]2(C)O)C(C)(C)C[C@H](O)C1 255201144 BWLXXKZUWYZFGI-HGTNRAFMSA-N 586.901 9.742 5 1 KKBF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)CC[C@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 328577277 DNSUNIVBNFRDPO-YBQHXTNKSA-N 586.902 6.501 5 1 KKBF in-vitro COC(=O)c1cc(Br)c2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2c1 587034854 IFGSAJFNIXFVRZ-UHFFFAOYSA-N 541.408 6.448 5 1 KKBF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5cc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)cc5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587176857 GVRHBYNTVDSDIV-CALCHBBNSA-N 718.717 6.209 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587243132 AZPRGCQPOJRUSC-UHFFFAOYSA-N 535.516 6.331 5 1 KKBF CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618032 MOSKIEJUYVXWKT-UHFFFAOYSA-N 564.403 6.036 5 1 KKBF CCOC(=O)CCc1[nH]c2cc([N+](=O)[O-])ccc2c1[C@]1(O)C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]42Cl 587644961 GLJOEADZKXDIHZ-JYYMYXJASA-N 752.904 6.822 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1 587745573 HWZDUDWZFFATDA-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF CC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962399485 CGZVXGCTVRMPFN-QLWXXVCSSA-N 563.566 5.083 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356477386 UWZLPMMHZRFPKY-MRMFWFMWSA-N 600.884 8.478 5 1 KKBF CC(C)=CC[C@@H]1CC=C(COC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=CC[C@H](CC=C(C)CO)C2(C)C)C1(C)C 2356520861 BNSGWPNULKBXGC-NABXBWDNSA-N 867.265 11.251 5 1 KKBF C[C@H](NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4208339 IGCSFYHOXFNQNM-PWJBXEHMSA-N 502.329 6.010 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4208759 GDMXLXWWXLZYAW-UPVQGACJSA-N 579.915 5.572 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 25988343 AVDKOUNYQWFEDD-UHFFFAOYSA-N 686.508 6.686 5 1 KKBF OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3Br)(CC1)CC2 40422894 KMLVGQCIGQLCMV-UHFFFAOYSA-N 507.492 5.903 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCOC(=O)CCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 95540050 UYVYEEQYDIESJM-ZVXQKEPMSA-N 823.037 6.663 5 1 KKBF CCOc1ccc2nc(NC(=O)C3=C(C)NC(C)=C(C(=O)Nc4nc5ccc(OCC)cc5s4)C3c3cccc([N+](=O)[O-])c3)sc2c1 96940469 KRAIUBAFGPQZOE-UHFFFAOYSA-N 670.773 7.124 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)ccc12 103203479 OAYSJFKRZQXYJT-XMMPIXPASA-N 543.502 6.004 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCCc3ccc(F)cc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105197825 QPMARMJCXQTNPH-UHFFFAOYSA-N 566.445 7.943 5 1 KKBF COc1ccc(-c2csc(N3CCC[C@H]3C(=O)NCCC(c3ccccc3)c3ccccc3)n2)cc1[N+](=O)[O-] 105224896 HYAZSTHWKNHGAZ-SANMLTNESA-N 542.661 6.034 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn([C@@H](Cc3ccco3)Nc3ccc(S(=O)(=O)c4ccc(N[C@H](Cc5ccco5)n5nc(-c6ccc([N+](=O)[O-])cc6)oc5=S)cc4)cc3)c(=S)o2)cc1 169364959 IILZEOWYCDMLIP-ZPGRZCPFSA-N 878.927 9.601 5 1 KKBF CO[C@H]1/C=C\C=C(\C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 169718315 MZVWEZUMTIMUQK-PDJJCRMSSA-N 868.985 6.266 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(Cl)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1 198683426 WLXDPQQQWKHQJP-FQEVSTJZSA-N 509.993 7.409 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](C/C=C(\C)CO)C(C)(C)O)C1(C)C 255284747 YMLLDNCZCPDJIV-QZPAIVJJSA-N 705.124 13.880 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 257685800 YMNKXGQZDVGTFM-GIHYEPJGSA-N 600.884 8.970 5 1 KKBF endogenous,in-man COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(/C)CCC=C(C)C 263620422 FJOCMTHZSURUFA-GSKCNIJXSA-N 568.930 12.787 5 1 KKBF in-vitro Cc1nc2ccc(O)c3c2c(c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 586987889 UKOPROHMXWBTLO-YZNIXAGQSA-N 556.530 5.918 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587074397 WUHRMLWXTPDDQQ-LJAQVGFWSA-N 514.029 6.782 5 1 KKBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587266079 YYEBRDTVIWZFQP-ODXCJYRJSA-N 544.446 5.184 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])cc1Cl 587544737 NPOYZIHZAQPDCE-NAKRPHOHSA-N 533.920 6.244 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1O2 587578262 VQKDVMDOGDYXJO-FKAPRUDGSA-N 574.586 5.710 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c4ccccc34)c(C(F)(F)F)c2c1 587619265 FTSFYHSTCSEIEY-UHFFFAOYSA-N 530.484 6.053 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3nc4ccc([N+](=O)[O-])cc4s3)c(=O)c3ccccc23)c(O)c1 587665622 LNOCUWQVWQLGDC-UHFFFAOYSA-N 543.649 6.683 5 1 KKBF CC(C)(C)OC(=O)NC[C@@H](Cc1cncc2ccccc12)[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215515 BLFGTOJUEWALCE-OUJNJVGLSA-N 789.798 7.442 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2-c2ccc3sc4ccccc4c4ccc1c2c34 963638438 TZBUCTWAHCZMAI-WAUFSOIDSA-N 513.662 8.031 5 1 KKBF C/C=C1/CN2CC[C@@]34c5ccccc5N5[C@H](C(=O)O)[C@H]1C[C@H]2[C@]53n1c2c(c3ccccc31)C[C@H]1[C@H](C(=O)OC)[C@H](C[C@@H]24)/C(=C\C)C[N@@+]1(C)[O-] 1857628079 WCPGHVYZEYNHDM-PRXIRIDOSA-N 660.815 5.281 5 1 KKBF O=C(O)C1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 27864489 ICNFWCBAMYPYCH-UHFFFAOYSA-N 546.468 5.260 5 1 KKBF Cn1cncc1[C@@](O)(c1ccc(I)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 42877722 YHBGDNQZLRZBKM-VWLOTQADSA-N 551.340 5.630 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 105185736 ZZJLQSHYAMCBMK-UHFFFAOYSA-N 549.553 6.734 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\CC(C)(C)O)C(C)(C)C[C@H](O)C1 114966935 FOUGFFVPRFFMLC-JTCFSRCXSA-N 568.886 10.714 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4CC(=O)N5)c3)CC2)=C(c2ccc(Cl)cc2)C1 165199129 PTNBQKZXWUKSDV-UHFFFAOYSA-N 952.575 8.495 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299818378 QGWJKCPXMQKGGF-QSVPWVCLSA-O 786.899 5.577 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299820073 CKEORTDUQSXQTK-GVPVTBJFSA-N 842.997 7.471 5 1 KKBF CCCCOc1cc2[nH]c(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)nc2cc1Br 587079899 OVWGHTJBOBXVTI-UHFFFAOYSA-N 509.748 5.274 5 1 KKBF FC(F)(F)c1cc(-c2cccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2)cc(C(F)(F)F)c1 587112205 QXPKUFWRQIDCON-UHFFFAOYSA-N 506.449 9.241 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587716918 WMRBIVOXLJDUMX-JCQPUDPBSA-N 555.391 7.431 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1[N+](=O)[O-] 587745087 GGWOAYUHFGOPRF-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830951 GEHMOMLEASIXSA-ZUDGJFPWSA-N 628.497 8.324 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)ccc1O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 587943889 RQKQYVMKDWZYRY-GHJHVXIRSA-N 607.605 9.275 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(F)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 653793989 XDPUXZMTRVTTNM-SMCANUKXSA-N 537.591 7.356 5 1 KKBF COc1cc2c(cc1OC)[C@](C[C@H]1CC[C@@H](C(=O)O)C1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962693233 AUPOYRKOUVQJPN-PAPMNIFLSA-N 612.601 6.464 5 1 KKBF CN1[C@H]2CC[C@@H]1C[C@H](Nc1ccccc1CN1CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4)c3)CC1)C2 1772603434 UMMRKRNLYBOQHR-SGIQEJNWSA-N 824.017 6.704 5 1 KKBF CCCN(CCC)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772605259 OQEHSHLMNAPCEQ-CONSDPRKSA-N 724.980 7.401 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1 1857615781 YYJBEXMRTQXCSY-UHFFFAOYSA-N 583.626 5.252 5 1 KKBF CC(C)=CCC[C@@H](C)CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC[C@H](C)CCC=C(C)C 2356462830 GMJBUMYIDFXVIA-XPSQVAKYSA-N 544.952 13.546 5 1 KKBF CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 3979250 LORXDFUUPMPXDF-UHFFFAOYSA-O 619.462 7.925 5 1 KKBF O=C1CS[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 6006362 FUXKSXVOGYFNLS-DHUJRADRSA-N 596.668 7.407 5 1 KKBF COc1ccc2c(O)c1-c1c(OC)ccc(c1O)SSc1ccc(OC)c(c1O)-c1c(OC)ccc(c1O)SS2 6040715 SHTIVYHBZQHROY-UHFFFAOYSA-N 616.760 7.790 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 27210938 IKCOPTIVXBNSMS-XIFFEERXSA-O 637.848 9.664 5 1 KKBF CCCn1c(C)c(C(=O)c2cc(NC(=O)CNc3ccc([N+](=O)[O-])c4nonc34)cc3ccccc23)c2ccccc21 28120070 NQVVMFQYLPOZRK-UHFFFAOYSA-N 562.586 6.239 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CNC3CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529432 SUQABIZZBICTRV-NDOVKIIASA-N 503.642 6.674 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC 85537075 LZVKNJYOWMYBAU-AOESZVKMSA-N 855.170 10.149 5 1 KKBF in-man C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 95661718 PGYAYSRVSAJXTE-NXCDZMGDSA-N 600.884 8.718 5 1 KKBF in-vitro CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3ccccc3[N+](=O)[O-])O2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 98082119 RISBMRQNJJWWEB-PMERELPUSA-N 579.594 6.098 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164971 KPNJTBMWBVHDFP-UHFFFAOYSA-N 595.578 6.063 5 1 KKBF COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150627914 QFOXEXHDCCSLPE-AZPPXBBTSA-N 746.806 6.183 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NC[C@H](C)O)c2cc1OC 163924842 STWPYRPKHLGGIW-VWLOTQADSA-N 662.832 5.996 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4c3CC(=O)N4)cc2[N+](=O)[O-])CC1 165342828 GMKYKVRUSZJHJV-UHFFFAOYSA-N 882.484 7.946 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)C(=O)[C@@]1(C)CC 195288701 IXGNGDYGINJNLD-VUSUOFIFSA-N 794.006 8.374 5 1 KKBF COc1cc2c(cc1O)[C@H](Cc1ccc(OC)c(O)c1Oc1cc(C[C@H]3c4cc(O)c(OC)cc4CC[N+]3(C)[O-])ccc1OC)N(C)CC2 195867952 OUTRDKRDCDOWND-CPWDWRKISA-N 672.775 6.186 5 1 KKBF O=[N+]([O-])c1cnc2[nH]c(C(Cc3ccccc3Br)Cc3ccccc3Br)nc2c1 586976201 MNIWZIZCOLPUAN-UHFFFAOYSA-N 516.193 5.960 5 1 KKBF CC(C)n1c(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cc(Br)c1Br 587004914 DAKCLJPAEOGVCZ-UHFFFAOYSA-N 506.980 5.808 5 1 KKBF Clc1ccc(/C=C2/CCc3c2nc2ccccc2c3-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 587074535 BDGBEOLPIBTSEI-ZPHPHTNESA-N 510.000 8.015 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(-c4nc5ccccc5s4)cc3[nH]2)c([N+](=O)[O-])c1 587267452 ZCDGYKNAEFHOQE-UHFFFAOYSA-N 636.687 5.377 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1 587615470 XMIIZZWEZOVJSR-SQHAQQRYSA-N 519.962 6.949 5 1 KKBF COC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618396 PHFXSJNCWBVEDR-UHFFFAOYSA-N 574.409 5.031 5 1 KKBF CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618811 WCAVXZPQXXQERE-UHFFFAOYSA-N 534.421 6.812 5 1 KKBF Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2-n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)c(C)c1 587658853 VQNQYAJOJNEWLK-UHFFFAOYSA-N 562.554 5.657 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693204 IWOOVHKQQZEROQ-SPSFWMDKSA-N 540.216 7.006 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN31)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2 962644951 XYPLLUOIAYPTMW-DIEFIHMNSA-N 561.682 6.333 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962679014 SKCBZJFIYAPXRN-YTTGMZPUSA-N 628.644 7.087 5 1 KKBF COC(=O)c1cc(Br)cc2c1-c1ccc([N+](=O)[O-])cc1[C@@]21N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963188323 MEZSKSHGTCMBRH-HOYKHHGWSA-N 611.754 5.687 5 1 KKBF CCCN(CCC)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCC)CCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772605260 OQEHSHLMNAPCEQ-FIRIVFDPSA-N 724.980 7.401 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCCCCCCCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12 1857751980 GYAVDOVUAFCBTA-UHFFFAOYSA-N 545.709 7.967 5 1 KKBF CCOC(CCN1C(=O)c2cc(OC)cc3c2c1cc1cc(OC)c(OCc2ccccc2)c(OC)c13)OCC 27103985 NBJAJKARBCGHGT-UHFFFAOYSA-N 545.632 6.347 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@@H]4O 27328290 ZZSBPGIGIUFJRA-ZHBNBWILSA-N 586.648 5.398 5 1 KKBF CCOC(=O)[C@@H](Cc1ccc(OCc2cc(=O)oc3c2ccc2ccccc23)cc1)NC(=O)c1ccccc1 103285948 MPQMNVFIPHMFJL-MUUNZHRXSA-N 521.569 5.429 5 1 KKBF CC(=O)Nc1ccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4ccc(NC(C)=O)cc4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 150610967 MYODAMQWMWRICM-UHFFFAOYSA-P 861.022 11.196 5 1 KKBF COc1cc2c(c3oc4cc(Br)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150617620 RWRLYVJNOCZFHK-QYKFXKNISA-N 781.649 6.628 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165296338 FPWRSUVVKYNKNS-UHFFFAOYSA-N 893.910 9.635 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362510 IBSRUZNQVVJFNR-AMKCMHKVSA-N 533.668 5.848 5 1 KKBF C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587114934 ZTXDGQNGZNPZSW-HNNXBMFYSA-N 558.512 7.210 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587677144 GWLVCYVBODTXFA-YYUOZPCZSA-N 575.232 6.413 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587748269 SZZPDTVXNGIQGX-SGANQWHYSA-N 515.379 6.016 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587751993 PIGFCBXCLXWUCZ-QQDJCPRPSA-N 511.347 5.686 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587845429 RBTOCHVVRHPOFG-YHAMSUFESA-N 551.441 6.264 5 1 KKBF Cc1cc2c(cc1F)[C@@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)NCC2 962095814 XLZZOGDOGGRANF-HSZRJFAPSA-N 518.326 5.461 5 1 KKBF O=C([C@@H]1Cc2ccccc2[C@]2(N1)c1ccccc1CC[C@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl)C(F)(F)F 962766474 OIFACSWJIRYEEK-KIVTUJJHSA-N 535.349 6.521 5 1 KKBF Cc1nc2oc3ccccc3c(=O)c2cc1[C@]1(C)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963072394 ZRCKKKUBEBCOPN-UTKFAANNSA-N 583.641 5.392 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@@H]2Cc2c(F)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076627 HPXQGDSHUGLNIY-HJPPBUSQSA-N 946.281 9.176 5 1 KKBF Cc1cc(F)cc([C@]2(c3cc(F)cc(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963221184 WPVGXURDLBQWQZ-YAYIQTBWSA-N 725.632 7.487 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1C(C)=O 963316541 MHBVIGKEMVNIRE-XRBIJUOGSA-N 842.855 6.380 5 1 KKBF CCOC(=O)c1c(-c2ccccc2)n2c3ccccc3c(=O)n2c2ccc(I)cc12 1911576338 OEZFKKHSBNDVRP-UHFFFAOYSA-N 508.315 5.154 5 1 KKBF COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356432528 DFRROFUPJNRAIP-UHFFFAOYSA-N 666.987 12.415 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C(C=C[C@]3(O)C(C)(C)C[C@H](O)C[C@]3(C)O)C(=O)O2)[C@@](C)(O)C1 2356581209 OUSTUFWOJHCUGD-CXBHKZGXSA-N 648.837 6.162 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O 2356648164 POVGDUDBCMCUCT-QUDQPEOBSA-N 903.295 10.258 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 2356652800 QOXCNWZDKKXAOL-NONJKDFSSA-N 636.914 6.879 5 1 KKBF O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1 27201738 MFQXHQAPYZHTKZ-UHFFFAOYSA-N 722.891 12.254 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163509 VOQQCGPZVSWWRX-GAJHUEQPSA-N 501.612 6.842 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)O[C@@H](COCCCCCCCCCCCC/C=C/C/C=C/CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 96015900 CEZAZXUWDFPTTE-HXGMNHCRSA-O 879.322 15.278 5 1 KKBF in-vitro,metabolite CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)C 102192436 XEFDTIKFOUOWQK-FQMRBFJQSA-N 536.888 12.794 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)c4cccc(C)c4[N+](=O)[O-])C3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105133363 BNAPCWSHBZWFKS-IBGZPJMESA-N 591.068 5.446 5 1 KKBF COc1ccccc1CNc1nc(NCC(C)(C)CNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 105138749 LGWHZQZSAOZFOA-UHFFFAOYSA-N 588.665 5.352 5 1 KKBF Cc1c(O)cccc1Oc1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1 165265306 IUJCHTBPLWDSCP-UHFFFAOYSA-N 857.474 8.465 5 1 KKBF C1=C[C@@H]([N+]23CC[C@@]45c6ccccc6N6[C@H]7OCC=C8C[N+]9([C@@H]%10C=CCCC%10)CC[C@]%10%11c%12ccccc%12N([C@H]%10[C@@H]7[C@@H]8C[C@H]%119)[C@@H]7OCC=C(C2)[C@@H](C[C@@H]43)[C@@H]7[C@@H]65)CCC1 169349100 WKNHOABWGWDQEH-DCKSKBDHSA-N 747.040 7.514 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c5c(c(OC)c4c(=O)c3c2O)OCO5)cc1OC 169352648 XBEXTEAEAPQHDV-HXUWFJFHSA-N 618.591 5.318 5 1 KKBF COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc([N+](=O)[O-])cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCN(C)CC1 299838491 MUBFDABFGFIZBC-UHFFFAOYSA-N 733.757 6.051 5 1 KKBF COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)oc12 299867475 YBTBEMHDHHHNOI-UHFFFAOYSA-N 574.629 7.797 5 1 KKBF Cc1cccc(-c2ccccc2)c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586879444 RBYCNRGJTDDIQY-UHFFFAOYSA-N 538.559 7.487 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587073218 HDRPHDCAFHAQDY-QHCPKHFHSA-N 535.826 6.356 5 1 KKBF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 587127469 YJOYQAXAHODSHE-ZYADHFCISA-N 937.933 5.012 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587317031 TWYSAOZYIHZCGT-RQQYPJEJSA-N 830.798 5.749 5 1 KKBF C[C@@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322089 FZNANKQYDMJCOY-UWJYYQICSA-N 527.719 5.595 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@H]1c1ccc(F)cc1 587342663 OWGZSEVYECCGCX-SHUZPENHSA-N 620.637 5.520 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587608201 QAMYGRJRSKLLBM-RPLLCQBOSA-N 583.958 5.433 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3C(=O)O)c(-c3ccc(Cl)cc3)c2c1 587618882 XZUFGHKNYCFLET-UHFFFAOYSA-N 578.002 6.571 5 1 KKBF CCOC(=O)c1c(-c2ccccc2C(F)(F)F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620735 ZNDGFVYATJZOBX-UHFFFAOYSA-N 563.510 5.748 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1[N+](=O)[O-] 587748866 WUTBCGKZRKKTAI-ODCWNRFASA-N 512.379 5.855 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587936839 LKFUMPGPBVDSOA-RTSFDAJSSA-N 886.831 6.143 5 1 KKBF CCc1ccc([C@]2(C[C@@H](C)CC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227706 DPIHPWPABXTPCY-BSRYXLQHSA-N 709.708 6.776 5 1 KKBF O=C(NCc1ccccn1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857648630 WOSMCCCQCUJAAT-MHZLTWQESA-N 524.602 5.690 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 2356475494 FXEQZWHMONOEMA-GDCMVJSXSA-N 887.219 13.068 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)[C@@]5(O)C(=O)CC[C@@H]4C3(C)C 2356813789 BUOHIUAGHNHKFZ-GEMQDWRSSA-N 546.671 6.724 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 775251 VLOHCOMLAOTPKD-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C(=C(\O)OC)C(C)=N1 28759177 KWEAVTKRDHFTIH-IUKZFKIHSA-N 622.766 6.821 5 1 KKBF O=C1c2c(c3ccccc3c3ccccc23)C(=O)N1CCNCCCNCCN1C(=O)c2c(c3ccccc3c3ccccc23)C1=O 72113352 LYQSAUKMBITSJQ-UHFFFAOYSA-N 620.709 5.761 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 73219846 OKHRNAOCKKMZOM-AGVOOJLBSA-N 578.046 5.011 5 1 KKBF CCN1CCN(C[C@H]2S[C@@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82164792 MVSMBONLCYSHQL-FJQKOURKSA-N 736.859 5.018 5 1 KKBF CCCCOCCCNC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104963516 OYEVGYDOKAACHI-AREMUKBSSA-N 625.748 5.236 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 161474585 BWMIXNFPFRIESN-LQJZCPKCSA-N 697.849 6.939 5 1 KKBF CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCCCCC(=O)NO)c(C)c1 207581554 KEOHXRVROBWSOS-LJAQVGFWSA-N 554.772 6.381 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(/C=C/C(=O)O)c3C)c3c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4C(=O)[C@H]3C(=O)OC 238759052 ZZYWWIZEKKWNHL-CXEXGIGHSA-N 588.664 6.479 5 1 KKBF OC/C=C1/C[N@+]2([C@@H]3C=CCCC3)CC[C@H]3[C@@H]2C[C@@H]1C1=CN2c4ccccc4[C@@]45CC[N@@+]6([C@@H]7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@@H]56)N(c2ccccc2)[C@@H]13 253632943 JMUQZICSXGDWKN-GPWHBNHHSA-N 749.056 7.782 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@H]%19[C@@H]2c4c6c9c%10c(c4-%18)[C@@H]%17[C@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1 299808559 SWOPXYYGQCBEHG-TYWRVEQASA-N 870.970 13.462 5 1 KKBF C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(CC(=O)C4=C3C)C3=NC(=C2)[C@@H](C)[C@H]3CCC(=O)OC)C(CC)=C1C 504799626 OQBWHEDVFZCHFE-PGRDOPGGSA-N 546.671 6.448 5 1 KKBF biogenic O=[N+]([O-])c1cc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc2cc1F 586944204 GUSZHVZXYSJMER-UHFFFAOYSA-N 552.971 6.201 5 1 KKBF C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587148448 AESWJJIUXGLINZ-CYBMUJFWSA-N 528.467 6.263 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(CCOc3c([N+](=O)[O-])cc(Br)cc32)[C@H]1c1ccc(F)cc1 587324629 SGVQIUFVIIVRFV-NZQKXSOJSA-N 500.276 5.239 5 1 KKBF C[C@@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330665 OPQYJNXKHISQGI-UPCLLVRISA-N 520.296 5.792 5 1 KKBF CCOC(=O)C1CCN(c2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 587331053 DAOJUMMUOVNKAV-BHBYDHKZSA-N 548.567 5.493 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587745554 HTPABFZGWZHFRL-SGANQWHYSA-N 515.379 6.016 5 1 KKBF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 962947964 KNKPDKGJJGQYHL-ADSBAMQRSA-N 532.641 5.796 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2cc(OCc3ccccc3)c(O)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963074771 MWUFSAYDBSCRIM-WUOBNJFPSA-N 828.767 8.925 5 1 KKBF Cc1ccc(Br)c2c1NC(=O)[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216576 BWQWPJLPLUNHGG-CAQRMWTPSA-N 715.469 5.736 5 1 KKBF CN1C[C@H](c2ccccc2F)[C@@H]([C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1 963239399 QMSOTYUAIPFLSV-IDGSETLSSA-N 793.204 7.851 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@H](C(C)(C)O)CC[C@]1(C)O 1561526524 VDFVQEJGOSCZNZ-RAQSEVSPSA-N 570.902 10.793 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C 2356611166 MMDGAHBFSCOGTN-UHFFFAOYSA-N 530.840 11.938 5 1 KKBF CC[C@H](C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@@H](OC)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O 2356859703 SDUQIQZQDLXYQH-NYLPLTBYSA-N 934.912 6.557 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)Cc3ccccc3)c21 28522492 PRAQAUWIAVHVTJ-UHFFFAOYSA-N 675.856 6.827 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccccc1Cl 28654247 AGRBOTVGSWTHSF-SVBPBHIXSA-N 640.929 7.459 5 1 KKBF Cc1c(C(=O)Nc2cc(Sc3ccc(F)cc3)cc([N+](=O)[O-])c2)sc2ncn(Cc3ccccc3F)c(=O)c12 49746145 ZTWMXLZEMVHPPO-UHFFFAOYSA-N 564.595 6.405 5 1 KKBF CCNc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O 53006773 FALCCXCXZLBQKI-AMDXRBSFSA-N 511.420 5.358 5 1 KKBF CC1(C)CC2=Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nc(O)c3[C@H](c3cccc(O)c3)C2=C(O)C1 103948651 BZSXJLJNNWKQMC-HXUWFJFHSA-N 504.568 5.938 5 1 KKBF CCCCOCCCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104960969 XEPCQIMDSJQVFE-HSZRJFAPSA-N 556.710 5.073 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104961574 TYWZAXZVRXLEKF-AREMUKBSSA-N 597.807 5.769 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 150346749 MSMPZIUSOLTPEU-ZDGZFBHESA-N 830.932 9.687 5 1 KKBF CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3cccc([N+](=O)[O-])c3)C(C)(C)O[C@H]2CC[C@@]1(C)O 150606141 GDURQXMLWZDFAT-LACLKVMISA-N 625.847 7.795 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360364 VWMQAEAFYYKUER-MGRPPPOQSA-O 822.932 6.422 5 1 KKBF CC1=NC(C)=C(C(=O)O[C@H](C)CN(C)C[C@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 299810706 XICJUBHECCAKFW-BJPVNXPVSA-N 579.650 5.325 5 1 KKBF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586953609 WIIVDJWEMSOEHK-NDEPHWFRSA-N 684.727 5.698 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587002685 MRPZJIQCRFNERR-XVNBXDOJSA-N 533.357 7.157 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)CC1 587341274 YKMRIYAJYFYXAF-JTSJOTPCSA-N 577.609 5.771 5 1 KKBF Cc1c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587691406 FSVWDZYZYMUBFK-RKNYENMMSA-N 556.819 6.566 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587744043 CKHAKSOCDAYALR-OCFXUSKDSA-N 511.347 5.716 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587753908 XBRQWFJIELZEEQ-XUSGNXJCSA-N 504.356 5.858 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069852 GUHDWRQBJQZYHJ-XPNGTPRASA-N 955.415 13.870 5 1 KKBF in-vitro Cc1c([C@]2(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)oc2ccc([N+](=O)[O-])cc12 963030823 VHNSIJRKLGKCDA-GVYVVWIYSA-N 606.034 7.228 5 1 KKBF Cc1onc(C(=O)O)c1COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963243004 YYRXCMVAKDYNTJ-BHDXBOSCSA-N 736.646 6.132 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@@H]3C 963670375 ZLBMIUCZBTVIRJ-XSFJSUATSA-N 903.049 7.905 5 1 KKBF COc1cc(-c2cc(=O)c3ccc(OCCCn4cnc5ccc([N+](=O)[O-])cc54)cc3o2)cc(OC)c1OC 1857654506 BJVIPTSDIBLXFY-UHFFFAOYSA-N 531.521 5.213 5 1 KKBF CC(C)=CC[C@@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356494213 VWIPPKPLSGQGGH-KBRGEABDSA-N 725.155 13.463 5 1 KKBF COC(=O)[C@]1(O)[C@@](C)(O)c2cc(OC)c3cc(C)c(O)cc3c2[C@@]12Oc1cc3c(cc(OC)c4cc(C)c(O)cc43)c(C)c1O2 2356611339 SQKDBCWVGPHQAS-IMKBVMFZSA-N 612.631 5.249 5 1 KKBF CCCn1c([C@@H](C)Nc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(N3CCCCC3)cc21 38146616 MQBVKEIFZZSCCJ-MRXNPFEDSA-N 559.523 7.948 5 3 KKBF Cc1c(CCOc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)c1ccccc1 13678408 FRRVHCCVVYXBRQ-UHFFFAOYSA-N 506.558 6.815 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)c(C(=O)c2ccccc2)c1 27193915 QZQPUOVSKDYAFT-YYDJUVGSSA-N 647.687 8.508 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@@]4(C)[C@H]3CC[C@@]21C 58534684 XRNDYXUMMAKXSQ-RCINRJFWSA-N 546.857 7.618 5 1 KKBF Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc([N+](=O)[O-])cc2)cc1 96284668 ZLYDKTVYMWWZLT-UHFFFAOYSA-N 671.772 6.779 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2ccc(Cl)cc2)N1 102265427 FHJICPONNNWMGX-HSZRJFAPSA-N 510.978 6.234 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCCc3ccccc3)c2cc1OC 163912041 GGAZALJFJXNOPF-UHFFFAOYSA-N 694.877 7.847 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221648 JRHJXXLCNATYLS-SOOLLQOPSA-N 584.885 9.615 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255258920 PGYAYSRVSAJXTE-KHVUEJPPSA-N 600.884 8.718 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(\C)CC/C=C(/C)CCC=C(C)C 263620421 FJOCMTHZSURUFA-AGMVQKSFSA-N 568.930 12.787 5 1 KKBF in-vitro CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299818500 YVXFWAJRXNVOFW-VYZGQFBESA-O 786.899 5.577 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1 586933817 XLPDIALOGPZFOH-MUUNZHRXSA-N 685.738 5.781 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)cc2)c(C)c1C 586951226 RDUIJNYZXITSQA-UHFFFAOYSA-N 509.544 5.389 5 1 KKBF FC(F)(F)c1cc(-c2ccccc2)nc2c(Br)c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)nn12 587121177 WELQXUZJQICAQF-UHFFFAOYSA-N 558.361 8.027 5 1 KKBF Cc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1C 587173371 ZCVNKXWHPGCHLV-UHFFFAOYSA-N 708.769 8.613 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(Oc3ccc([N+](=O)[O-])cc3)c2c1 587618367 OZLBMUWPNSVCBZ-UHFFFAOYSA-N 639.440 7.016 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587749753 FEHPFWGPKBMWBR-JWIGPWBQSA-N 576.463 5.826 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214740 MBWWVVPNHVRSPS-RBJSKKJNSA-N 670.543 5.195 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCc3cc(Cl)cc(Cl)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963243073 ZEONVJBBHFCYLF-OOOSNSGVSA-N 676.465 6.966 5 1 KKBF Cn1cc2c(nc(=NCCCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)[nH]1 1772628099 GJQZTOMIXVZSNR-UHFFFAOYSA-N 729.779 5.544 5 1 KKBF COC(=O)c1ccc(Cc2cc3c4ccc(OC)c(OC)c4c[n+]4c3c3c(cc5c(c23)OCO5)CC4)cc1 1857536357 QBVHDXWXVAVTHZ-UHFFFAOYSA-N 508.550 5.113 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O 25988722 OPDMWAUCOIPRLB-UHFFFAOYSA-N 684.722 6.110 5 1 KKBF CN(CCCNC(=O)c1cc(Cl)cc2cc3ccccc3nc12)CCCNC(=O)c1cc(Cl)cc2cc3ccccc3nc12 26400304 ZGVHRUSZUUYPKK-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF CCCC1=Cc2nc1ccc1[nH]c(cc1CCC)c1nc(c(OC(C)=O)cc3[nH]c2cc3CCC)C(CCC)=C1 26674893 DIXJBHYJSCGAQG-UHFFFAOYSA-N 536.720 8.827 5 1 KKBF C[N+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49784092 IDKSCGSLZJPHGN-WWYIKPKFSA-N 614.874 8.001 5 1 KKBF OCCOc1cccc(-c2c3nc(c(-c4cccc(OCCO)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5ccc(O)cc5)c5ccc2[nH]5)C=C4)C=C3)c1 95540569 VUHYBJAFZVJZJB-UHFFFAOYSA-N 766.854 9.477 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 96926841 RYRBBNAIWQPKCX-UHFFFAOYSA-N 630.628 5.052 5 1 KKBF O=c1cc(COc2cccc(OCc3cc(=O)oc4ccc5ccccc5c34)c2)c2c(ccc3ccccc32)o1 103201343 SFBYWQHDYWQBAQ-UHFFFAOYSA-N 526.544 7.364 5 1 KKBF COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c4[N+](=O)[O-])ccc3c2=O)cc1 103291545 FISKBLKCPAECEK-UHFFFAOYSA-N 536.802 6.750 5 1 KKBF C[N+]12CCN(CC1)[C@@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@H]%11[C@H]7%10)[C@@H]%12[C@H]9%16)c48 150580928 KHSILXMXIDDFSU-NPSQKVMDSA-N 823.849 14.206 5 1 KKBF CC[C@H]1N=C(C)/C(=C(/O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 150601613 NBAFBKNUOJECSA-CIBVVUPNSA-N 655.579 8.446 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165215830 BKBNCJRKLJICNI-UHFFFAOYSA-N 861.437 7.828 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@]53C1)[C@H]%11[C@H]7%10)[C@H]%12[C@@H]9%16)c48 169354286 RBQIUJLLUISZIU-PAQDPDSDSA-N 796.823 14.225 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 169356707 WJPRDRIKAUVCAO-HNVNSQIHSA-N 716.780 6.174 5 1 KKBF O=C(O)CCC(=O)O[C@H]1CC[C@@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@@]53C1 169356863 CEOMXEPULQWMQZ-RGAAPEIMSA-N 894.856 16.317 5 1 KKBF CSc1sc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920751 XMKUNWXOURRUAX-UHFFFAOYSA-N 641.148 7.131 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(Cc4ccc(C(F)(F)F)cc4[N+](=O)[O-])[nH]c3cc21 587109844 OJCTZYBOSKDADO-UHFFFAOYSA-N 659.529 6.499 5 1 KKBF COc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(F)c1 587149089 PICUCUVDDANHEV-UHFFFAOYSA-N 510.477 5.583 5 1 KKBF O=C(O)c1cc2nc(-c3n[nH]c4c(F)cccc34)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587177018 ZNNPPTCKXCNHIO-UHFFFAOYSA-N 506.449 5.527 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200783 OTLODYQIUOBSSZ-QJWGWKRISA-N 597.071 7.652 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cc(Cl)ccc3Cl)c2c1 587618182 NZPNKKJBYPHLJB-UHFFFAOYSA-N 588.347 6.442 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccccc3Br)c2c1 587621061 MWGVRGPAXJARTD-UHFFFAOYSA-N 596.434 7.121 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587748908 BMQJGQLSHPBBJW-YMXBGEKHSA-N 511.347 5.803 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587839017 FQKGPCBUFGYPBB-LFPIHBKWSA-N 565.417 5.205 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@](Cc2ccccc2)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962576082 XYTYDUTTYBVBMC-PZSMLTKBSA-N 611.654 6.737 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2cccc3ccccc23)(c2cn(CCCCCF)c3cc([N+](=O)[O-])ccc23)N1 963174172 FRCIBVKPEKLRJR-QPQHGXMVSA-N 654.060 8.406 5 1 KKBF Cc1ccc([C@]2(c3cccc(C4OCCO4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963221894 YAELZYAWMHGNJP-OFGIETDASA-N 757.752 7.423 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CSc2nccc(-c3ccccn3)n2)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231782 YPUAFWJNFOLJLG-FJOUAFLFSA-N 817.236 8.010 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cccc(F)c2)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237201 NYMPDCYVTNQWMN-AJCPBJRWSA-N 738.124 8.138 5 1 KKBF Cc1c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 963240650 RKZRMRVCPUGCRO-PIZIKKFZSA-N 769.723 7.778 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(c1ccccc1)c1cc([N+](=O)[O-])ccc1Cl 963862940 KRUNURQWYUOTLN-MNNSJKJDSA-N 537.012 6.485 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(Cl)c1)Nc1ccccc1[N+](=O)[O-] 1772647776 NAKYBKCXQINAEX-UHFFFAOYSA-N 568.605 6.174 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4320567 JEYLIBYRRSAOIY-UHFFFAOYSA-N 582.009 5.967 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2Cl)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 27552694 ALBPPDIZEZKPPL-UHFFFAOYSA-N 582.400 6.322 5 1 KKBF COc1ccc(SC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 27759350 QQQHBXRFOPXSPR-DFGWZGOOSA-N 502.589 5.411 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)C)c21 28525159 OLMCJWBFLCJOBT-UHFFFAOYSA-N 599.758 5.257 5 1 KKBF COc1cc(N[C@H](C)CCCN[C@@H](c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c2nnnn2C(C)(C)C)c2ncccc2c1 95591325 CSFKMVHCMLIAMJ-DYFWCNIKSA-N 670.775 5.027 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@]3(C)O2)C(C)(C)C[C@H](O)C1 95619560 WEJIOGMJJWSQFC-ZHANEOQRSA-N 568.886 10.788 5 1 KKBF endogenous,in-man COc1cc2nc(N3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105116449 MGWQWNATZNXZCO-UHFFFAOYSA-N 619.122 5.801 5 1 KKBF C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175537 GJZSPGCVCBVAJG-SYMSJMEQSA-N 529.597 5.193 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165262010 CXGZXHGTQMPVEY-UHFFFAOYSA-N 896.870 8.506 5 1 KKBF CCC[C@H](CC)OC(=O)[C@@H](CCC(=O)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](CC)CCC)NC(=O)OCc1ccccc1 169339576 XRUFIMADJGLPLH-AIQXTLEGSA-N 775.878 5.515 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 169342779 YPFDGVBHVPSTMI-NBOHMACOSA-N 508.615 5.542 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CCC=C(C)C 254224181 OAIJSZIZWZSQBC-PAGOCJQGSA-N 536.888 12.938 5 1 KKBF CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 263614933 YSNDIOZFQNZVGY-SOGLEDDYSA-N 705.124 14.044 5 1 KKBF in-vitro CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@H]5C(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 299810104 HNMFKRXUDZADDD-WYPDUJPZSA-N 746.817 6.267 5 1 KKBF O=C(c1ccc(OCCN2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299858190 DHRJMWLGOZCTOM-ZVZYGMPWSA-N 616.718 6.234 5 1 KKBF CC(C)=CCC[C@H](c1nc2cncc([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586903875 QUECPPBXWUGYLX-GFSXBOIHSA-N 574.810 8.806 5 1 KKBF O=[N+]([O-])c1cc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc2cc1Cl 586949630 WQJRTPRIMBLQNZ-UHFFFAOYSA-N 520.954 6.385 5 1 KKBF Cc1nc2ccc(O)c3c2c(c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 586987886 UKOPROHMXWBTLO-FREGXXQWSA-N 556.530 5.918 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2c3ccccc3c3ccccc3c2[nH]1 587200040 BDZXMUJBVRSKFT-DHUJRADRSA-N 654.811 9.486 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(=O)O 587256972 QNWDFLQPIAPPSB-DHMWWSMLSA-N 840.940 5.285 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587266385 ZZMXPNVWDWFUTD-UHFFFAOYSA-N 559.490 6.680 5 1 KKBF O=C(C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)Nc1ccccc1 587342263 MNSJXFONXLDKFM-LMSSTIIKSA-N 512.493 5.723 5 1 KKBF CCc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)F)cc1 587617605 GKGMARJEJBIQCD-UHFFFAOYSA-N 547.511 5.860 5 1 KKBF COc1ccc2c(c1OC)[C@](CCC(=O)O)(c1ccc3ccc4cccc5ccc1c3c45)N(C(=O)c1ccccc1N)CC2 963144422 SIEJGEBXUGDQLP-QNGWXLTQSA-N 584.672 6.990 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229411 WCLVVGQXCGFIKB-AGTLHKKKSA-N 745.653 5.827 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3OC=C4C(C)(C)C[C@H](O)C[C@@]43C)C(=O)O2)[C@](C)(O)C1 2356533486 HHSNYXFHLZMNEQ-YTIXEHFASA-N 630.822 7.413 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356536337 JRHJXXLCNATYLS-GETCGYFUSA-N 584.885 9.615 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 2356706404 DPRVOPNEXZNBGX-LCKTVPPXSA-N 610.923 10.974 5 1 KKBF COC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H]1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C 2356741803 RRKGUCMFKYLBQP-ZKGCFCFKSA-N 584.929 11.448 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 2356836052 KWOZSBGNAHVCKG-AVIWUMFZSA-N 889.235 13.481 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208588 FTFAROVABCLMOI-ISKFKSNPSA-N 562.793 5.734 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4274849 PJQNQQLWAGIEEW-FGZHOGPDSA-N 527.927 6.477 5 1 KKBF O=C(c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 27870262 BFFZFBPUOMXAPD-MUUNZHRXSA-N 541.947 6.506 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCN(C)CCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28639251 YQFGSPPBHBTEIZ-QURGRASLSA-N 655.832 8.485 5 1 KKBF CC/N=c1/cc2oc3cc(NCCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058469 APMYRUXHKLOLHY-MAJPSQSXSA-N 560.695 6.209 5 1 KKBF CCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC 35094405 SJFQLRPWIVRJQA-VWLOTQADSA-N 528.609 6.086 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 84652157 BIWGLWXGEPTCNE-UHFFFAOYSA-N 516.638 6.516 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560977 APEHGLQXFOZAEF-MHNOHXJZSA-O 855.171 12.905 5 1 KKBF endogenous,in-man COc1cc2cc[n+]3cc4cc(OC)c(OC)c(-c5ccc(-c6ccccc6)cc5)c4cc3c2cc1OC 95564783 WPIFDWNSYJTHFL-UHFFFAOYSA-N 502.590 7.100 5 1 KKBF COc1ccc2[nH]c3c(c2c1)c1ccccc1c(=O)n3C(=O)n1nc(-c2ccccc2)cc1-c1ccccc1 98084164 BXHSSZWENXQPRA-UHFFFAOYSA-N 510.553 6.692 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2)cc1OC 103181127 RDVYYEKPPLLDAE-VWLOTQADSA-N 597.609 7.259 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N(C)CCc4ccc(OC)c(OC)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198670 HMUQBDJMWSVSNS-UHFFFAOYSA-N 613.696 6.556 5 1 KKBF CN1C(=O)c2c(c3c4ccccc4n([C@@H]4O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4ccncc4c23)C1=O 150550622 WJUZGKIVSOCECH-JTYCNSOCSA-N 862.983 9.920 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H]4C(=NN(C)[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C)[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169305788 MBJGVOVKOPGOCO-SJSUMBJDSA-N 941.055 10.631 5 1 KKBF COc1ccc([C@H]2c3cc(OC)c(OC)cc3[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 195475697 JTHMNHQWYMUBOV-FXZLDBAYSA-N 570.598 6.793 5 1 KKBF CC(C)C[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)CC(C)C 196001132 LMBKWJKGISNKRQ-BXCBQBLLSA-N 775.878 5.227 5 1 KKBF CCCCCCNC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4[nH]c(cc5nc6c2c(=O)n(CCCCCC)c(=O)c-6c5C)c(CC)c4C)c([C@H](C)OCCC)c3C)[C@H]1C 253693362 WLKMKSYZWQCXSV-NMUBOZGASA-N 791.094 10.577 5 1 KKBF CC[C@@H]1C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299822473 IPWNRZCTXLPXCU-JNBOQQQKSA-N 602.867 5.551 5 1 KKBF Cc1cc2[nH]c([C@H](Cc3ccccc3C(F)(F)F)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587106339 AFGUVQBJTQSMNT-NDEPHWFRSA-N 586.570 7.621 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342421 NJJKFKGAHIVYGV-QIKUIUABSA-N 581.596 7.840 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1cc(OCCCN)ccc1-4 587580559 SCHTVXAUNFYROB-ZUFNAWNRSA-N 740.812 8.251 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCN3CCN(c4ccccn4)CC3)c2c1 587621101 OGLCUSLMXXAJMX-UHFFFAOYSA-N 630.702 5.451 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)c3ccccc23)c(O)c1 587663451 FTEQZRJKUUUOJF-UHFFFAOYSA-N 698.821 6.830 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587694171 OORJCJBVDRJETI-SBKAZYGRSA-N 520.182 5.534 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752316 QWMHJAGGMJHIMU-ZLOXQWCVSA-N 502.340 5.706 5 1 KKBF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 587953821 SOXKLZHRBSQQKK-KYJUHHDHSA-N 558.590 6.694 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(C)c3cc(F)c(Br)cc3[N+](=O)[O-])c(O)c2C(=O)O1 962964655 GWIKJYMFNCWSCU-SDLGNDFVSA-N 647.837 5.372 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccs2)N1C(C)=O 963330311 WOUFRMVWGJLSBN-WXLVEAMESA-N 786.841 5.752 5 1 KKBF CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc56)CC[C@]4(C)[C@H]3CC[C@]12C 2356434348 OIFDUXHQKJARTG-QSSHEZSGSA-N 638.889 10.278 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C(=O)[C@H]2C 2356680557 LXOSCHGJFLZVOK-FITWVFORSA-N 582.869 9.679 5 1 KKBF CN(C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1)C1CCCCC1 72122884 FFKUDWZGTILHEV-AREMUKBSSA-N 661.781 5.220 5 3 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 768918 ZWXQBWRNLKBJJH-XNMGPUDCSA-N 553.999 5.115 5 1 KKBF C[N+]1(C)CCC([C@@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c2ccc3cc(Cl)ccc3c2)CC1 26668365 KPBJOLQXCZOIDR-MGBGTMOVSA-O 579.168 6.738 5 1 KKBF COc1ccc(NC(=O)N(CCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(Oc3ccccc3)cc2)cc1 49605609 CTCYYHQRYYEETE-UHFFFAOYSA-N 576.631 5.803 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)C(CC)=C4C)cc3C 85909039 UIFFWKUTNQHBKU-UHFFFAOYSA-N 538.648 6.949 5 1 KKBF COc1cc(N[C@H](C)CCCN[C@@H](c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c2nnnn2C(C)(C)C)c2ncccc2c1 95590992 ZRUBUTBWUZCZQI-DYFWCNIKSA-N 670.775 5.027 5 1 KKBF Cc1ccc2nc3ccccc3c([C@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1 195413606 PNFNACFQVJUTPG-RRGQHJHPSA-N 655.936 6.185 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284708 YLUSVJDFTAATNS-KJRNAPAZSA-N 600.884 8.970 5 1 KKBF in-vitro O=C(O)c1cc2[nH]c(-c3cc4ccccc4n3CCOc3ccccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587064818 VSRDBXVBYIJEGJ-UHFFFAOYSA-N 642.067 8.199 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587091452 LLMMQVUOPTYAKZ-UHFFFAOYSA-N 615.442 6.867 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cncc(C(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587115151 GBJIKACJBPWTAL-UHFFFAOYSA-N 517.419 5.926 5 1 KKBF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c12 587168710 NBBDSLOXZCVIAT-UHFFFAOYSA-N 665.681 8.386 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587170325 RAWMUYVANXKAII-JGCGQSQUSA-N 635.629 6.052 5 1 KKBF COc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cn1 587173090 UUSOZZUFNWIDDZ-UHFFFAOYSA-N 711.729 7.400 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587200062 BJSQNMAVZRCFLA-MHZLTWQESA-N 600.676 6.483 5 1 KKBF COc1ccc2c(c1)CC[C@](N)(c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)C2 587247264 NZGYWSYQPATSLZ-JGCGQSQUSA-N 547.567 5.196 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(Cc4c([N+](=O)[O-])cnn4C(C)C)[nH]c3cc21 587268316 QNHYGFNSHISFPY-UHFFFAOYSA-N 623.578 5.258 5 1 KKBF COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc([N+](=O)[O-])c1O 587628280 QQNAVWWHFXPAAG-UHFFFAOYSA-N 524.417 7.394 5 1 KKBF C[C@]1(c2ccccc2OC(=O)c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231026 JRQAJYJWIKIMSL-XSEQESSCSA-N 715.671 6.952 5 1 KKBF CCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857542629 AENIIUCVSBGKDF-CHZKFRDHSA-N 693.845 7.326 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1cccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)c1 1857573586 YLLBLQWYFJHBCL-UHFFFAOYSA-N 519.388 7.368 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857579609 IRLGIUOSTUHXBH-BHVANESWSA-N 829.715 7.216 5 1 KKBF Cc1nc2c(-c3ccc(Br)cc3)nc3ccccc3c2c(=O)n1-c1ccc(Br)cc1 28646069 PTURDLVJLLYXTE-UHFFFAOYSA-N 521.212 6.434 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCN(C)CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 49777214 ORMLISATSQTVIM-QHCPKHFHSA-N 534.535 5.194 5 1 KKBF O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)NC3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)cc2Cl)c(Cl)c1 49917670 FLYBLYIWSBUSNM-UHFFFAOYSA-N 692.065 8.545 5 1 KKBF O=[N+]([O-])c1ccc(NCCCCCCOc2cccc3c2CCC[C@H]3CCCN2CCN(C3CCCCC3)CC2)c2nonc12 72181601 TUCRBZFQQYUTBP-MHZLTWQESA-N 618.823 7.333 5 1 KKBF CC1(C)C=Cc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc(Oc4c(Cl)cccc4[N+](=O)[O-])cc3)ccc2O1 72182391 GGTUMNAGHJPBQS-UHFFFAOYSA-N 583.106 7.748 5 1 KKBF Cc1ccc(-c2nn3c(SCC(=O)Nc4ccc(C5C6CC7CC(C6)CC5C7)cc4)nc4ccccc4c3nc2=O)cc1 73196312 APVVBZOYZRRAFR-UHFFFAOYSA-N 587.749 6.884 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563493 LIYXTHCSSCAYRI-VYKHTVRDSA-O 881.209 13.461 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100784280 YMNKXGQZDVGTFM-OWSXNVPBSA-N 600.884 8.970 5 1 KKBF endogenous,in-man O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1/C=C/c1ccccc1 103212799 DLTPKMAUYHGURN-DKUDOZJNSA-N 563.617 6.908 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCc3ccccc3)c2cc1OC 105138736 KGSDUZLBFITSQO-UHFFFAOYSA-N 586.693 5.776 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(OC(C)=O)cc4oc(=O)c3n3ccc4c(OC(C)=O)c(OC)c(OC)cc4c23)cc1OC(C)=O 162531197 QQJUCFDKFSAJPE-UHFFFAOYSA-N 655.612 5.829 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNC(=O)C5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5c(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165299754 DTAGBTJBYSQOPW-UHFFFAOYSA-N 945.490 7.938 5 1 KKBF COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)-c1cc(ccc1OC)C[C@H]3N(C)CC2)[N+](C)([O-])CC4 238742296 KZRLJDKVZIVKLA-HMRFYLJESA-N 638.761 6.755 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299865161 NLCGNXJAAZPBJH-QNGWXLTQSA-N 772.957 10.301 5 1 KKBF COc1ccc2nc3c(C)c4ccn(CC(=O)NCCCCCNCCOc5ccc(/C(=C(/Cl)c6ccccc6)c6ccccc6)cc5)cc4c(C)c3c2c1 377634154 FVHUDOIZXQBZLS-XVIFHXHVSA-N 751.371 10.079 5 1 KKBF C[C@@H]1CCc2sc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2C1 587034296 RVEGSXFAZVJRLX-CQSZACIVSA-N 522.582 6.698 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587046734 KVJFOZPJVFKHRF-FQEVSTJZSA-N 558.422 6.560 5 1 KKBF COc1cc(-c2ccc(C(=O)O)c(F)c2)cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587147110 GZPYTIHZUQVXBH-UHFFFAOYSA-N 616.557 7.025 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587180485 JOKPOLRIUWFHPN-AWEZNQCLSA-N 938.980 6.538 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)ccc3F)c(C)c2c1 587620725 ZFZIALHFNTUORE-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2Oc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1 587644741 MAHVKCBKMNJHNW-UHFFFAOYSA-N 549.414 7.732 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])nn3Cc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1OCC 587670059 YPNVUOQOSFSOLN-UHFFFAOYSA-N 573.993 5.356 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587736631 SRXGIPSNUMSWHG-SHACYNPGSA-N 503.343 6.012 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cccc1[N+](=O)[O-] 587749005 ZKYJVMLAWUYOMW-SXBQZSJRSA-N 512.379 5.855 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccccc1[N+](=O)[O-] 587749073 WWXCRCIJWFMVGV-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587750539 IOLDJMPIYNLKFO-XUSGNXJCSA-N 505.344 5.045 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587863337 GMORDJWZKNMHGX-UHFFFAOYSA-N 552.918 5.929 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2CN2CCOCC2)(C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219997 UXKPFWHTRPLXLV-ROUMXBAISA-N 734.762 6.345 5 1 KKBF COc1ccc(C(=O)[C@H]2C(=O)c3ccccc3[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963221936 KBZBPJKQSBWBBC-KGZPBPCASA-N 755.692 6.417 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(N[C@@H](C(=O)O)Cc2c1cnc1ccccc21)c1cc(OCCCC(=O)O)ccc1-4 963222249 KMWLDHHMUTWWQS-CGROZPHXSA-N 784.821 8.111 5 1 KKBF CC(=O)CSc1nc(SC[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2nc(N3CCOCC3)ncc12 963226506 OJRXNSOZUWOZKP-WZLIKJJVSA-N 868.907 5.727 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@](C)(O)C1 2356706415 DYTLPXMYTFXUBJ-CNEPDHGOSA-N 668.959 9.845 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@@]56CCC[C@@]4(C[C@H](O)[C@@H]5C[C@H](O)[C@]4(CC[C@H](CCc5ccc7cc8ccccc8cc7c5)C4)C6)[C@@H]3CC[C@H]1[C@@]2(C)O 2356856928 SESZXKHDGOSWKG-HQCKAVPFSA-N 716.063 9.548 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154342 UXOZKDJCUZXDGT-NOZRDPDXSA-N 562.837 6.404 5 1 KKBF CCOCCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](C)OCCOCC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C 27090053 OJFHDHSQPFICKB-WUFINQPMSA-N 742.914 7.711 5 1 KKBF CN1CCN(C[C@H](O)COc2ccc(C(c3ccc(OC[C@@H](O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc34)cc2)CC1 28530095 UKMGJYUOWHBOTN-ZPGRZCPFSA-N 688.913 5.147 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)cc1 28868388 CYLPASQBKFXWIH-DEOSSOPVSA-N 530.581 5.038 5 1 KKBF O=C(NS(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1 72183314 YGWSSKSSHJIHIE-UHFFFAOYSA-N 577.829 7.133 5 1 KKBF CC1=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@H](c2ccccc2)N2C(=N1)Sc1ccccc12 96932866 FDEJWBSIEOBNHA-SANMLTNESA-N 511.607 5.241 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCC1CCCCC1)OCc1ccccc1 104964984 PRDHNFKLSGCTEF-AREMUKBSSA-N 622.744 6.427 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3ccc(Cl)cc3)c2cc1OC 105143416 UTDSFVRVNKKVHS-UHFFFAOYSA-N 535.004 5.147 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 105176478 KBWIGCIFWCVMBN-UHFFFAOYSA-N 549.553 6.653 5 1 KKBF COc1c(OCCCCN(C)C)cc2oc3cc(OCCCCN(C)C)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 148377798 HHIOWPOGDFASSB-UHFFFAOYSA-N 608.820 7.119 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc([N+](=O)[O-])c1 165261335 LBMAXJNQTZXIHH-UHFFFAOYSA-N 841.343 7.895 5 1 KKBF CC1=C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](OC(=O)CCC(=O)O)CC1(C)C 169356526 LTPLHBXCAPCQEY-GYECKOOCSA-N 769.032 11.235 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 253667071 KMSFONJYUATCJB-DVPBMKFWSA-N 873.192 13.026 5 1 KKBF O=[N+]([O-])c1ccc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cn(-c3ccccc3)nc2-c2ccc(Cl)c(Cl)c2)cc1 473119465 AXXZTCGSSPDFLA-GDLZYMKVSA-N 572.427 8.249 5 1 KKBF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586948495 HGIYWPWBODBZHR-UHFFFAOYSA-N 543.608 6.919 5 1 KKBF O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 586949689 XXWIGOYRSNWXCH-UHFFFAOYSA-N 543.608 6.919 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586954583 DGENHJZLJBLAQR-UHFFFAOYSA-N 602.024 5.560 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Cl)cc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587035543 RUEKQRHRAJNHGO-UHFFFAOYSA-N 517.817 7.315 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1 587055901 RHFJMMKWQKEGKO-QHCPKHFHSA-N 558.016 5.061 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)c2)CC1 587104188 FAMHUCMUNBFIMM-UHFFFAOYSA-N 536.588 6.079 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c(C)c1[N+](=O)[O-] 587267168 GEPJWDZIBHPQSX-UHFFFAOYSA-N 510.270 5.661 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666891 VBGABXBKJWEHJN-UHFFFAOYSA-N 671.776 6.883 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c(OC)c1 587744756 FJTYTIJXKBPVAP-YEBMWUKDSA-N 545.361 5.708 5 1 KKBF Cc1ccc(C=O)cc1Oc1ncnc(Oc2cc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc2C)c1[N+](=O)[O-] 962719061 SSLQFIYYBSREHD-VZZHGAMSSA-N 854.867 8.605 5 1 KKBF Cc1ccnc2c1CCN[C@@H]2c1cc([N+](=O)[O-])ccc1SCCSc1ccc([N+](=O)[O-])cc1C=O 963072697 ULKGHQPWCZDQCZ-XMMPIXPASA-N 510.597 5.138 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2ccc(OC)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218103 GBBQTHLIRMAQAQ-GVICWXJLSA-N 767.788 7.625 5 1 KKBF C[C@]1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240707 RTXXWPAPBVFPRU-IEWVHIKDSA-N 685.558 5.549 5 1 KKBF Cn1nc2c(c1C(C)(C)C)[C@]1(NCCc3c1[nH]c1ccc(OCc4ccccc4)cc31)c1cc([N+](=O)[O-])ccc1-2 963817720 OJHGAUWDHMJFRN-JGCGQSQUSA-N 533.632 6.104 5 1 KKBF O=[N+]([O-])c1ccc2[nH]cc([C@H](c3cc4c([nH]c5ccccc54)c(-c4ccc(F)cc4)n3)c3c[nH]c4ccccc34)c2c1 1857630911 CAKXCLPXBULDBO-JGCGQSQUSA-N 551.581 8.573 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)CCC1(C)C 2356455239 LKHTYVDWRPTSBR-ZZKMFNJSSA-N 596.940 11.183 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O 2356466081 SPZOTGUASMZIGP-AFZRXKEVSA-N 608.772 5.346 5 1 KKBF CC(C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)=CC=CC=CC=C(C)C=C1C=C(C=C[C@@]23O[C@@H](CC2(C)C)C[C@]3(C)O)C(=O)O1 2356530459 NECPYPRTRYWLCI-IPPYXGCISA-N 588.785 6.648 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356583023 GUHDWRQBJQZYHJ-GTTSFQIISA-N 955.415 13.870 5 1 KKBF O=C(NCc1ccccc1Cl)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135636 JWHAFHMXRYVYQN-UHFFFAOYSA-N 508.365 5.901 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 85559135 QDKAPSZFNPPDNB-YVSASQHNSA-O 724.981 10.124 5 1 KKBF endogenous,in-man CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165408487 KUOSOOQEKILFFK-UHFFFAOYSA-N 887.931 9.637 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C 255221628 JRDOTPFGWVUYGC-GORTYUBDSA-N 604.916 8.361 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299843357 LMUCJWBRRNQUEC-WRJJRZOXSA-O 878.996 6.848 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(Br)cnc(Cl)c2[nH]1 586948700 KXCDHOSAUJRFNV-UHFFFAOYSA-N 522.768 5.058 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587000402 JTVSXBAWPXLCAF-FFMHSLEQSA-N 928.837 10.419 5 1 KKBF Cc1cccc(NC(=O)Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1C 587239215 MAMXYAFFFQVVKX-UHFFFAOYSA-N 533.540 5.643 5 1 KKBF CCCCOc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1Br 587265046 BZGBYPFMUHLJGY-UHFFFAOYSA-N 654.515 5.042 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1[N+](=O)[O-] 587576564 OYMNZDPHEYTDRW-ABYGYWHVSA-N 527.485 5.405 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)c(=O)c3ccccc23)c(O)c1 587667881 SPPJRMPBVCAXFA-UHFFFAOYSA-N 613.652 5.013 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587695246 QONKYYYGPDAYBF-PTFIGZPYSA-N 556.819 6.350 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587948417 BSTZILYEPZBBLH-IVZHQMGZSA-N 500.393 6.518 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3NCCc4cccc(-c5ccccc5)c43)cc2OC)c([N+](=O)[O-])c1 962673013 VOGZPIQGNQBTBR-YTTGMZPUSA-N 587.698 6.328 5 1 KKBF CC(C)(C)OC(=O)Nc1nccc(Cl)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227689 QSWHDUVGOZBMNA-LBNVMWSVSA-N 732.102 6.954 5 1 KKBF CCOC(=O)CCCC[C@]1(c2ccc(CN3CCC3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240599 RCRCRPJIOXNJJF-ZMEFLVBSSA-N 778.815 7.042 5 1 KKBF C[C@]1(Cn2ccc(=O)c3ccccc32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242160 WNLFRSPQCQYZRP-IVUOSGLUSA-N 676.638 5.699 5 1 KKBF OCc1nn2c(c1CO)C[C@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@H]1C2 1857644551 NCNIAOMKGFRPES-WDYNHAJCSA-N 616.725 7.124 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]3C 2356833417 KFTUCHALFPKAFN-SCZKXRCSSA-N 887.219 12.937 5 1 KKBF Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 38145749 HYVXTFCODHDVNO-QHCPKHFHSA-N 563.536 5.909 5 3 KKBF Cc1cccc([N+]2(c3ccccc3)CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccc(F)cc3)CC2)c1 73163998 JGDQGKGOHPEIQH-JGCGQSQUSA-N 553.698 6.344 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCCc3ccc(Cl)cc3)ncc2-c2ncc(-c3ccccc3)s2)cc1 82221475 WJAZQAZEKVIEAD-UHFFFAOYSA-N 514.010 7.150 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85673632 JRHJXXLCNATYLS-IQSHUCBMSA-N 584.885 9.615 5 1 KKBF in-man O=C1c2ccccc2[C@](OC[C@H]2CC[C@H](CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 101405094 KLCITVQDFSSVKO-UETOGOEVSA-N 521.013 5.921 5 1 KKBF CCCc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc([C@@H](O)CC)c8c1c2c(c34)c(c65)c78 140268594 VENJYACYNGMKFS-LBPRGKRZSA-N 576.557 5.860 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CC[C@H]1OC1(C)C 144557931 WQKGZVZKMBRSEI-IHFCTZHZSA-N 556.919 12.597 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O 257524186 QOXCNWZDKKXAOL-ITDMDXQWSA-N 636.914 6.879 5 1 KKBF endogenous,in-man CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(F)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473182958 BPIBUZITIQNJJE-ZMXGZRKYSA-O 520.665 5.117 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587601387 DCWJGLGMIIOCOH-GYVSRGDGSA-N 668.704 10.433 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(Cn4cc(Cl)c([N+](=O)[O-])n4)c3)c(=O)c3ccccc23)c(O)c1 587663294 YXWSZXODOAIYIB-UHFFFAOYSA-N 629.117 6.671 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587747183 MYVUZTMZRODHOZ-QMTYFTJSSA-N 513.407 7.344 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc([N+](=O)[O-])cc1 587753938 XDSYGXNSOGAZGZ-SHACYNPGSA-N 501.352 5.708 5 1 KKBF O=C(Oc1c(Cl)cc(Cl)cc1[C@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21)c1ccccc1 963014704 JQRSZLWTMUIMBT-ACHIHNKUSA-N 634.519 7.450 5 1 KKBF Cc1cc2c(cc1O)[C@H](c1ccc(C)c(Oc3ncnc(Oc4cc(C=O)ccc4C)c3[N+](=O)[O-])c1)N[C@H](C(=O)O)C2 963529805 YOMDOLRIZNNLJA-NVQXNPDNSA-N 570.558 5.101 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356699150 FUQQXWXMRWBZFM-UHFFFAOYSA-N 558.935 12.581 5 1 KKBF COc1ccc([C@H](CC(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c2c(O)cc3c(c2O)C(=O)O[C@H](C)CCCC(=O)CCCC=C3)cc1 2356864912 HIPSRKRWDHNPOS-BTYSJIOQSA-N 704.773 6.395 5 1 KKBF CCCCNC(=O)[C@@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158662160 LSGFMRYMOXYROI-XRSDMRJBSA-N 788.987 6.265 5 3 KKBF C1CCCCc2nc3c(nc2CCC1)c1nc2c(nc1c1nc4c(nc31)CCCCCCCC4)CCCCCCCC2 1620396 RFMOIAFKMSHPDR-UHFFFAOYSA-N 564.822 8.834 5 1 KKBF Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6[nH]ccc6c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 72176860 MZOSYRNVTPEWRZ-UHFFFAOYSA-N 618.741 6.882 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82151844 WXXGXGKLPUOTGJ-RIMNBUPESA-N 720.743 6.005 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1ccc(C)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C 85834848 JYXWNSQXDWWFEW-DPIQMXNXSA-N 528.824 11.718 5 1 KKBF COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c2c1[C@@](C/C=C(\C)C(=O)O)(C(=O)O)OC2(C)C)C(C)(C)[C@H](C)O4 85850144 AHDPKXPJJKSIRA-RMBUFSPCSA-N 606.668 6.194 5 1 KKBF COc1cc2c(-c3ccc(-c4ccccc4)cc3)cc3c4ccc5c(c4c[n+](C)c3c2cc1OC)OCO5 95560531 XFLIXWBOAYSTSP-UHFFFAOYSA-N 500.574 7.051 5 1 KKBF Clc1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 95575745 RNVODBQQKDBPHJ-WGPBWIAQSA-N 511.029 5.155 5 1 KKBF CCc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@]1(C)C5=CC=C(C(=O)OC)[C@@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCCC(=O)OC)[C@@H]3C 95612098 WSJDGHRQPZJNQV-LNXCNAICSA-N 780.875 6.272 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@H]1CC[C@](C(=O)OC3C[C@@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2 100132391 LIIILPIXOYWUHW-ARBBVNJLSA-N 600.844 6.256 5 1 KKBF in-vitro CC1(C)C[C@H]2CN(CCC(=O)Nc3ccc4cc5ccc(NC(=O)CCN6C[C@@H]7CC(C)(C)C[C@@](C)(C7)C6)cc5nc4c3)C[C@@](C)(C2)C1 101325585 SCWNDIPKIKGPJD-XDVBVCPJSA-N 651.940 8.342 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104962154 TZOLLHLPCPLNIN-VWLOTQADSA-N 553.706 6.264 5 1 KKBF Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12 150600685 NMAGOTOFXZWHKE-PGUFJCEWSA-N 901.080 9.033 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3ON(Cc4ccc(CC(N)=O)cc4)[C@H](c4c5ccccc5c(C)c5ccccc45)[C@H]3C2=O)cc1 254092353 HCYWFEUHLIXYRJ-CKOYEXALSA-N 585.660 5.385 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1)C(C)C 586919485 FHIOEGOHOOIQBA-WPMSMFGGSA-N 681.771 7.589 5 1 KKBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)cc1 586944537 LVMQGYOPZMDWNF-UHFFFAOYSA-N 659.676 6.193 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586974472 USWJPAXEXTZSOZ-UHFFFAOYSA-N 558.708 5.886 5 1 KKBF CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587194933 ZZDIKBGSHHXAEO-JOCHJYFZSA-N 572.618 5.362 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587227664 ZIPFPCANYXLSEE-XMMPIXPASA-N 533.028 7.531 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1C4=O 587405603 XPKWTHWDVXKSLB-DIPNUNPCSA-N 561.593 7.396 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3O)c(C(=O)c3cccc(C)c3)c2c1 587617736 JPBVMUCAAQNRGI-UHFFFAOYSA-N 592.029 6.451 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587745547 HTPABFZGWZHFRL-MQNRADLISA-N 515.379 6.016 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)c4ccccc4C[C@@H](C(=O)O)N3C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)cccc1[N+](=O)[O-] 962719698 UMTMGYQFNYDCID-PWPASLGISA-N 759.810 7.536 5 1 KKBF CC1=C2C(=NC3=C([C@@H]2c2ccc(C)cc2)[C@]2(CC(C)(C)C3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)NN1 963220989 JERQOBWPUTWRSU-NRDODUGNSA-N 796.837 7.625 5 1 KKBF COc1ccc(C)cc1[C@@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234045 LTNOFRDOSBUYNJ-UBOZLPQGSA-N 693.587 6.592 5 1 KKBF CC1=C[C@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 2356475315 XYRCPMXSIHHGSO-PQZOHRHNSA-N 620.610 6.983 5 1 KKBF Cc1cc(NCCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1 5440325 KCBBVMUYDYYDRC-UHFFFAOYSA-N 516.602 7.081 5 1 KKBF CCCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)ccc4[C@H]3CC[C@]12C 5542783 VJKNRKUVKMLFHQ-CTSWULBYSA-N 577.721 7.716 5 1 KKBF O=C(Nc1ccc(OCCCN2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12 13603173 PNEHZKKJLIQPNU-UHFFFAOYSA-N 503.602 5.761 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccccc1[N+](=O)[O-] 42920532 YDJGEFMSVJXAEK-MUUNZHRXSA-N 566.577 6.770 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82175515 RRYVCBNNGZTRET-UHFFFAOYSA-N 720.784 6.680 5 1 KKBF CCOC(=O)c1ccc(NC(=O)CSc2nc3c4ccccc4nc-3c(O)n2-c2ccc([N+](=O)[O-])cc2)cc1 100706037 KZXLFUBMLQLQGS-UHFFFAOYSA-N 543.561 5.047 5 1 KKBF OCCOCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc(OCCOCCO)cc4)c4ccc([nH]4)c(-c4ccc(OCCOCCO)cc4)c4nc2C=C4)C=C3)cc1 150603969 RLUKILBFOPMHEA-UHFFFAOYSA-N 927.067 9.487 5 1 KKBF COc1ccc(N2C(=O)[C@H]3ON([C@@H](C(N)=O)c4ccccc4)[C@@H](c4cc5ccccc5c5ccccc45)[C@@H]3C2=O)cc1 195425290 APJOSNPABOIIJL-JVVMDBNWSA-N 557.606 5.075 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253868763 FWQAOOIYXMZHQQ-XZKJTJNKSA-N 857.024 7.513 5 1 KKBF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cs1 587014050 HQQUTXOTCJVMIR-UHFFFAOYSA-N 584.610 5.993 5 1 KKBF COC(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172384 HCYSRGAWJWGBPM-UHFFFAOYSA-N 738.751 7.783 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Br)nc4[nH]3)c-2cc1F 587173078 UHYIUFKWYHZRLS-UHFFFAOYSA-N 760.599 8.154 5 1 KKBF CCC[C@@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200077 XGEYXAGRTQQEEL-MHZLTWQESA-N 527.628 7.381 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587568614 HTZVSJJDZUPXIQ-RDPIHECBSA-N 715.544 7.249 5 1 KKBF COCCc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619054 YXDYDAHKRZQDNV-UHFFFAOYSA-N 560.426 5.504 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)c(=O)c3ccccc23)c(O)c1 587666565 DFTJNKGSMLGSKE-UHFFFAOYSA-N 566.618 5.074 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1[N+](=O)[O-] 587749417 XWTAPGWJZCCNBM-SXBQZSJRSA-N 529.362 5.522 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587750170 HBCPEJMPGLJSNO-UTLNOGEQSA-N 511.347 5.686 5 1 KKBF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)Cn5cc(COc6ccccc6[N+](=O)[O-])nn5)CC[C@@]43C)[C@@H]1CCC2=O 653861782 KBMLGPGODLKSJB-CNRUGTJDSA-N 548.640 5.209 5 1 KKBF Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962570305 LIBAKONIJMPMQU-BVRKHOPBSA-N 574.593 6.129 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1nc3cc([N+](=O)[O-])ccc3o1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962669632 AJMZBRSUPTWHBU-JOCHJYFZSA-N 527.455 5.560 5 1 KKBF Cc1nc2ccc(Cl)cn2c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215836 NFPHWRHNNFVESR-SVEHJYQDSA-N 670.034 6.168 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 774763 JDGSNUJENOTATE-UHFFFAOYSA-N 567.982 5.577 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4045013 JOCZLKFPCWZDPE-AHKZPQOWSA-N 535.044 6.020 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4055892 DHUKNTFIAVZIAS-RJZKYMFLSA-N 527.936 5.374 5 1 KKBF COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 14613517 CXZXVEIFQBEHTM-HHOXJLNZSA-N 512.778 10.199 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCNCCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27520745 SJLDCYXKABNRSN-UHFFFAOYSA-N 648.763 6.541 5 1 KKBF O=C1Nc2ccc([N+](=O)[O-])cc2C(=O)N2C[C@@]3(C[C@@H]12)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1 72123785 TYVUOGDGOYZYLI-XYBJORGQSA-N 649.700 5.287 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CC[N+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 85772792 XOKSQIGOCSEXEF-KRBQTJQLSA-N 638.761 7.175 5 1 KKBF CC[C@H]1N=C(C)/C(=C(/O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 100828621 DWPIULWADWSURU-MOZAJKOOSA-N 636.749 8.293 5 1 KKBF CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1 103249284 NZAFKGHEEVBEJS-NJANNMLCSA-N 567.730 7.095 5 1 KKBF COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105121822 IQTQTQONBJQBOW-UHFFFAOYSA-N 598.582 5.727 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCNC(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C 150528656 JUCKWTGOYXMTEG-UVMMSNCQSA-N 933.895 10.688 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255287884 ZVKXPPXCNUMUOR-OLWABHNFSA-N 600.884 8.718 5 1 KKBF CCc1oc2ccccc2c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586904366 TUPPBDVYJBBFIK-UHFFFAOYSA-N 516.509 6.821 5 1 KKBF Cc1cc(Br)ccc1-n1cccc1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 586981580 QTJVJOGNPVXWHE-UHFFFAOYSA-N 606.432 7.374 5 1 KKBF O=Cc1cc(Br)cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 586982660 NVYKPLRMIDHIKN-UHFFFAOYSA-N 555.340 6.087 5 1 KKBF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)nc(O)c23)C1 587037278 CPPAAHMPDYITHK-SFHVURJKSA-N 526.665 8.429 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)CC2=O 587464960 ZWPVVMJFLYPHTL-QHCPKHFHSA-N 517.525 7.271 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(-c3cccc(C)n3)c2c1 587619996 NOAVMGWVQBCOKA-UHFFFAOYSA-N 506.462 5.275 5 1 KKBF O=C(O)CCCCCC[C@]1(c2cccc(F)c2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229364 VVCAMFMGSZWYGB-BFXRBFBZSA-N 745.688 7.416 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(OCc3ccc([N+](=O)[O-])s3)c2OC(C)C)cc(OC)c1OC 1911583869 HRUWMHALZALAKV-FPLPWBNLSA-N 515.584 6.227 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356571000 CJPVGWWWFOEZJV-UHFFFAOYSA-N 540.920 13.220 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4274476 KKJGXHFMQJUQQF-ZCYQVOJMSA-N 518.010 5.638 5 1 KKBF CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccc4cc5ccccc5cc4c21)C(C)(C)CCC3(C)C 27423825 YGLJSCGPHIEGNL-UHFFFAOYSA-N 538.691 9.291 5 1 KKBF CCc1cnc(-c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2ccc([N+](=O)[O-])cc2)s1 82174644 WCWUBGJMMZCVNA-UHFFFAOYSA-N 505.600 5.434 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 85563349 ZPSMONLLVNPRBY-MPUCUVMQSA-O 831.149 12.573 5 1 KKBF endogenous,in-man Cc1cn([C@H]2C=C[C@@H](COC(=O)CCCCCCCCCCCNc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)O2)c(=O)[nH]c1=O 95548083 NVGIRGQHUYNOGN-SDZGCHGRSA-N 751.833 7.137 5 1 KKBF CN(C)CCn1[nH]c2c3ccccc3nc3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c4nc4ccccc4c6[nH]n5CCN(C)C)ccc1c32 95612490 ZZJZHSITXLFMOZ-UHFFFAOYSA-N 753.956 5.650 5 1 KKBF O=C1c2ccccc2[C@](O[C@H]2CCC[C@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 101405103 PLMKMNORAQBERX-BEYSDYMESA-N 521.013 6.206 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(F)cc2)N1 102254601 QXYNGCFTJKFGPN-HSZRJFAPSA-N 521.530 5.489 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc(F)c4[nH]ccc4c3)cc2[N+](=O)[O-])CC1 165340214 ZKQHVESAQKHQQK-UHFFFAOYSA-N 884.475 9.072 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169311804 NZCRJKRKKOLAOJ-SYFGULOQSA-N 785.891 6.158 5 1 KKBF in-man CCCCN(CCCC)C[C@H](O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc12 169338973 SDNWOEXPDRLNKY-DEOSSOPVSA-N 543.411 7.552 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C\C=C1\C=C(/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(=O)O1 238731919 RSYBDKVKKWQWED-SHDRNSAASA-N 548.720 5.690 5 1 KKBF CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 263614226 DBVNNKGZPLOLDX-VFYNWLBVSA-N 707.140 14.268 5 1 KKBF in-vitro [O-][N@+]12CCCC/C=C\CC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4C=CCCCC[N@+]4([O-])[C@@H]31)C2 299843013 WICBUBMWBCQGEG-BISNPGFGSA-N 580.773 6.881 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cc([N+](=O)[O-])c([N+](=O)[O-])cc5[nH]4)c3)cc2)c1 586881903 ZEMHROWXEYIAAE-UHFFFAOYSA-N 568.454 5.475 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)c(F)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037562 JZNNLUPJVCPUNU-UHFFFAOYSA-N 501.362 6.801 5 1 KKBF Cc1cc2[nH]c([C@@H](CCCC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587225989 RDWRTLXOZDRQDG-RUZDIDTESA-N 512.610 7.186 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1 587576348 OAMWPGQQJHPAGH-WNJJXGMVSA-N 513.502 5.899 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587576655 PFLDTCMMEAYNQU-OFSOJUDTSA-N 511.530 7.227 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2)cc1[N+](=O)[O-] 587577981 VFZTWANSCGONKO-SVEHJYQDSA-N 510.502 5.738 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Cl)c(-c3ccccc3)c2c1 587617148 BCUVMUSLIKAWTF-UHFFFAOYSA-N 507.902 5.841 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3cccc(Br)c3)c2c1 587618369 PAKDCOLNQRTFFZ-UHFFFAOYSA-N 516.373 5.623 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587748267 SZZPDTVXNGIQGX-ODCWNRFASA-N 515.379 6.016 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@](COc2ccccc2[N+](=O)[O-])(c2ccccc2)N1C(=O)c1ccc(Cl)cc1 963006214 INFHBYSLPCKWOG-WXGMZPBLSA-N 582.012 6.204 5 1 KKBF COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 963008453 CCURKANRWDJPIN-QLWXXVCSSA-N 626.065 6.867 5 1 KKBF Nc1c([C@@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)sc2nsc(SCCN3CCCC3)c12 963224452 MQQIKCQINWDJHG-FJIOQMOISA-N 882.974 8.341 5 1 KKBF C[C@]1(c2c[nH]c3ncccc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239397 QMQRSRCWTMNAJY-UBOZLPQGSA-N 635.589 5.609 5 1 KKBF O=C(O)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1 1857576604 PERPJOBCADUINK-UHFFFAOYSA-N 670.766 7.706 5 1 KKBF COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857605642 UTIHOOAPOVGQDM-VHEBQXMUSA-N 613.751 7.315 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)O)[C@H]4C)c(C)c3C=C 2356855699 RSJXOJGBLRFZKW-PVMFMXGYSA-N 590.680 6.896 5 1 KKBF Cc1ccc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(C)c3cc4cccc(C)c4nc23)c2nc3c(C)cccc3cc12 26470414 QILJHQDEWQGQAX-UHFFFAOYSA-N 611.790 7.195 5 1 KKBF COC(=O)c1ccccc1-c1c2cc([N+](=O)[O-])c(=O)c(Br)c-2oc2c(Br)c(O)c([N+](=O)[O-])cc12 64415706 ARWFMLJMAKSNFO-UHFFFAOYSA-N 594.124 5.398 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149187 OJXLRYTYKDUXTG-MSOLQXFVSA-N 527.547 6.333 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)CCC1 85491598 DMASLKHVQRHNES-PORQOPOBSA-N 552.887 11.577 5 1 KKBF biogenic,in-vitro COc1ccc(OC)c(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1 105190991 WOQCNWVJQUJZCT-UHFFFAOYSA-N 608.507 7.821 5 1 KKBF CSCC[C@H](Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1)C(=O)NCCC(c1ccccc1)c1ccccc1 105227422 IJJXNNTXNUBJQM-VWLOTQADSA-N 581.163 7.244 5 1 KKBF COc1cc(C[C@H]2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 150338701 GBLRQXKSCRCLBZ-FPXOBSFESA-N 1035.240 7.710 5 1 KKBF in-man C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@H](C)CCC[C@@H](C)CCCCC)[C@H]3C 150362884 VLMUKTSQARJLRE-MOWWQWJISA-N 827.167 13.429 5 1 KKBF endogenous,in-man O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1cccc(OC(F)(F)F)c1)OCc1ccccc1 163562437 FEHVUKRPFJINQW-VWLOTQADSA-N 685.681 6.128 5 1 KKBF CCCC[N+]12CC[C@@]34c5ccccc5N5[C@H]6OCC=C7C[N+]8(CCCC)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@@H]6[C@H]7C[C@@H]%108 169352339 XMZYCWLNJUEJHA-QJODRHAFSA-N 698.996 6.896 5 1 KKBF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587043953 VUHBBUATTDAVDX-QFIPXVFZSA-N 543.601 5.465 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053840 DWWBIPQUZNTATP-RPBOFIJWSA-N 566.401 6.958 5 1 KKBF CCOC(=O)C1CCN(c2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)cc2[N+](=O)[O-])CC1 587331059 DAOJUMMUOVNKAV-OFSOJUDTSA-N 548.567 5.493 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3cccs3)c2c1 587619051 APNZVZJMZSHALE-UHFFFAOYSA-N 507.496 5.116 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(CCc3ccc([N+](=O)[O-])cc3)c2c1 587621006 LGCDZDUOLPSISH-UHFFFAOYSA-N 572.599 6.246 5 1 KKBF O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1[C@@]21c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962470232 BBMMYLPZNKIKRG-WECIHKQLSA-N 639.620 6.221 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CC3(CCCCC3)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215240 BCXBMEKQZZOQNK-PLGUFQJHSA-N 675.694 7.318 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356583022 GUHDWRQBJQZYHJ-BKMHQVCESA-N 955.415 13.870 5 1 KKBF CC(C)=CC[C@@H]1CC=C(CO)[C@H](CCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=CC[C@H](CC=C(C)CO)C2(C)C)C1(C)C 2356768299 MSJWGAGMECPCRZ-FRQOJHOOSA-N 707.140 13.651 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B@@-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc([C@H](C)CC)cc4-2)O1)O3 2356798057 OUSGEUWQGJBKGP-UEYOODAISA-N 867.692 11.278 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)C1CCCCC1 72104580 IRJOYCCYTKYWOS-XRSDMRJBSA-N 759.989 8.513 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153518 WEPPLGRNYIRLTM-XCZPVHLTSA-N 545.592 5.428 5 1 KKBF Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCC[C@H](CCCc3ccccc3)N2)c1 29476984 MLHPNHRKJDBAIO-UIOOFZCWSA-N 574.121 8.088 5 1 KKBF COc1ccccc1CCNc1ncc(-c2ncc(-c3ccccc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163913 QPHFMMQJAAWWDM-UHFFFAOYSA-N 509.591 6.506 5 1 KKBF O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccc(F)cc5)CC4)c(=O)c3c(-c3ccccc3)c12 96929812 WCRJPANSYXCMAZ-UHFFFAOYSA-N 635.739 6.979 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238734347 IWKYEJKHXKRZIJ-GANKUMKJSA-N 606.723 7.209 5 1 KKBF CC(C)=CCC[C@@H](C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C[C@H](C)CCC=C(C)C 255272651 VCBGPHCUVKXFAF-ZDRZQVOHSA-N 540.920 13.098 5 1 KKBF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2c1 587035240 OGOGJAZBOKZNLH-UHFFFAOYSA-N 555.435 6.838 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@H]3c3c(Cl)cccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587048288 GQZPPHHJTVHTLE-MJGOQNOKSA-N 557.389 7.423 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2c3ccccc3c3ccccc3c2[nH]1 587220787 DHPICIVYKBWNHK-XIFFEERXSA-N 553.706 9.275 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)cc2)c(OC)c1 587222151 YILBROFGCPZONX-LHEWISCISA-N 670.722 8.004 5 1 KKBF O=C(C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)Nc1ccccc1 587342265 MNSJXFONXLDKFM-PXJZQJOASA-N 512.493 5.723 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342557 OCDYHQDOMPOUTM-NDKRRWIDSA-N 567.569 7.537 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Br)c3)c(C)c2c1 587617604 GJTKWIZWIIMQBO-UHFFFAOYSA-N 516.373 5.623 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1 587745579 HWZDUDWZFFATDA-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587787334 USYUURVFCSXKNN-ZJSXRUAMSA-N 546.535 5.788 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963041037 QDCXKRAFSNIDHS-NQVJXQQZSA-N 682.676 8.513 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H]([C@@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230258 XHJQQGSFHWJZGE-FCVSNQBNSA-N 732.668 7.446 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)[C@@H]([C@H]3CC[C@H](c4ccc(Cl)cc4)CC3)C(=O)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241504 VBQXAQOTZMFXOJ-PJMXXRMTSA-N 842.257 8.722 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275030 FRGAFNLXFCSRDM-NSOVKSMOSA-N 557.644 5.392 5 1 KKBF C[C@H]1CCCCN1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27636740 USQYTSWMROVFKA-CORWFZGBSA-N 570.568 8.346 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 71789131 SZCBXWMUOPQSOX-PSXNNQPNSA-N 600.884 8.970 5 1 KKBF in-vivo COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 164066075 UJCJZZMYESQZKT-UHFFFAOYSA-N 653.784 5.587 5 1 KKBF CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 255284712 YLUSVJDFTAATNS-QGCXJBLMSA-N 600.884 8.970 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 257546706 SVQBXFMDOMCWNO-XAQLZWLTSA-N 600.884 8.729 5 1 KKBF endogenous,in-man CC(C)n1c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc(Br)c1Br 587005014 JANUJOVXVWWKHM-UHFFFAOYSA-N 637.284 7.419 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587009582 ABFGUXZYSRTRRR-FMMZJVGLSA-N 505.956 5.101 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587057457 WXLLRMWUAXZMCK-OAHLLOKOSA-N 535.704 5.913 5 1 KKBF CCOC(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173259 XBOYPVAUMYONGN-UHFFFAOYSA-N 752.778 8.173 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 587320636 BEMRHFGWLBXWRX-BDYUSTAISA-N 534.337 6.505 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 587548830 VUWMMKDDDVFKBV-RPLLCQBOSA-N 548.345 5.999 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCOCC3)c(NC(=O)OC(C)(C)C)c2c1 587621031 LZSMDUNQFHXAQE-UHFFFAOYSA-N 546.602 5.127 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cc1[N+](=O)[O-] 587748865 WUTBCGKZRKKTAI-MQNRADLISA-N 512.379 5.855 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 587858400 HXVAIBDOVXTEJX-UHFFFAOYSA-N 527.451 8.816 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@@]12c1ccccc1CC[C@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl 962396130 FJOWNPGUWACACB-DWACAAAGSA-N 538.500 7.334 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12c1ccccc1CC[C@@H]2c1cc(Cl)c([N+](=O)[O-])cc1C 962995926 PNKYSWPVHZTQBV-ZADIWHOSSA-N 659.566 7.859 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@@]1(C4)NCCc2c(C)ccnc21)[C@@H](CCC(=O)OC)[C@@H]3C 963073409 PWNBBRJYJAMAIZ-MTGOZKSMSA-N 666.870 8.097 5 1 KKBF CCOC(=O)c1ccccc1[C@]1(c2ccccc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214878 ABTJQDIAZVXYNM-QQLMSYFVSA-N 808.594 7.700 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC56C[C@H]7C[C@@H](CC(O)(C7)C5)C6)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772587466 FRVNNLJWAMTMHE-XLIRHLMJSA-N 933.572 10.170 5 1 KKBF COC(=O)c1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc([N+](=O)[O-])c(F)c(C)c3Cl)c2)cc1 1772619382 FUNIBWOVENEVSY-UHFFFAOYSA-N 540.979 5.153 5 1 KKBF O=c1cc(-c2nn([C@H](Nc3ccc(-c4ccc(N[C@H](c5ccc([N+](=O)[O-])cc5)n5nc(-c6cc7ccccc7oc6=O)oc5=S)cc4)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857552221 PXWADJFLOZBBAZ-MJPWBCPGSA-N 942.948 11.073 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857593671 AGWJHHHULAAWGG-VHEBQXMUSA-N 613.751 7.315 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356560396 YDHWOAQKEXVUAU-WPVYDPPMSA-N 709.156 14.492 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC 2356586086 LCTIOHZQWXQPIB-UHFFFAOYSA-N 600.972 12.636 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3C=C4C(C)(C)C[C@H](O)C[C@@]4(C)O3)C(=O)O2)[C@@](C)(O)C1 2356659595 KQQRQKINDGGYIE-HXBSTJCUSA-N 630.822 7.208 5 1 KKBF O=C(NCCOc1ccccc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4076647 DXTJJJHRQKKNCA-JTHBVZDNSA-N 500.338 5.189 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 49932101 VTTZSIFCKKPQTK-UHFFFAOYSA-N 725.116 8.715 5 1 KKBF CC[C@H](C)Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174731 VBCALNCLCRLYEB-ZDUSSCGKSA-N 500.411 7.360 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/C/C=C/CCCCC 96015896 GCAMFMBVIXVYSA-YXBXHHGASA-O 881.338 15.502 5 1 KKBF in-vitro,metabolite CC(C)(C)CC(C)(C)c1ccc(OCCO[P@@](=O)(O)OCCC[N+](C)(C)Cc2ccccc2)cc1 96915622 ZIFIDQPZOHCOFB-UHFFFAOYSA-O 506.644 6.580 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 103942718 FBYRIOLLVVNZKA-ZKQQDYNZSA-N 609.723 6.858 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1 113144616 IFYMEZNJCAQUME-ZIRXUSJCSA-N 584.885 9.759 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccc(OC(F)(F)F)cc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 163727131 QHNKHZCGPHSZED-UHFFFAOYSA-N 618.424 8.660 5 1 KKBF CC1=CC[C@H](C/C(C)=C/CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@H](C/C(C)=C/CO)C1(C)C 255199457 BHONBYIDLOVJEW-GRNUDOEXSA-N 705.124 13.427 5 1 KKBF COc1ccc2c(c1)CC[C@@](N)(c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)C2 587247265 NZGYWSYQPATSLZ-YTTGMZPUSA-N 547.567 5.196 5 1 KKBF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587925498 BRKWFWJEAAFHNX-IBGZPJMESA-N 550.567 6.404 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C)[C@@H](CCC(=O)OC)[C@@H]3C 962641831 YTOJXMVARIHPEQ-CJLXTVRDSA-N 838.018 10.005 5 1 KKBF O=C(C[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)Nc1ccc2c(c1)OCCO2 963218324 RFYSLZNMYJEXNX-ANPIQPAYSA-N 772.723 6.513 5 1 KKBF Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c1Cl 1772593568 RVHIQZXLOPWHQA-UHFFFAOYSA-N 527.940 5.275 5 1 KKBF O=[N+]([O-])c1ccccc1OC[C@@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 1857546908 JTSPLFUILVXHSJ-QHCPKHFHSA-N 506.002 5.079 5 1 KKBF COc1cc(-c2nc([C@@H](c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc(OC)c1OC 1857745919 LBUPDCJUSAJMQD-PGUFJCEWSA-N 637.696 8.768 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356562794 DTLIRULAENPIHE-CXNSMIOJSA-N 623.022 13.407 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@]12O)c1cc(O)ccc1[C@@]675)[C@]34O 2356778158 NQIQDWXRSDDKDA-ANDPFBJISA-N 857.013 5.547 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(CCc1ccccc1)Cc1ccccc1 26487540 NSRRLYRYZDGRGY-JGCGQSQUSA-N 598.700 6.477 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529478 SBEGDLREJOJLEK-GUZYMRFCSA-N 533.668 6.254 5 1 KKBF O=C(O)[C@@H]1CSc2c(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(Cc3cccc4ccccc34)c(Br)c(=O)n21 84712600 LYVUPHHXYGSZQX-QHCPKHFHSA-N 618.469 5.301 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-] 150534460 FJXGVYVCHDWGPF-PGUFJCEWSA-N 857.093 6.631 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165219661 FZLUGODDEZJIAH-UHFFFAOYSA-N 897.854 8.473 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)[C@@H](C)[C@H]6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3C 253639348 XJVNCRPSJPTIDS-SQTVWAMQSA-N 852.130 11.071 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 255272234 UVCQMCCIAHQDAF-MGRYHAKGSA-N 741.154 12.434 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183056 KWZRUAOZLXOJFF-WRDUJJSFSA-O 516.702 5.287 5 1 KKBF COC(=O)c1cc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2c(F)c1Nc1ccccc1 586947966 CAQXZMZNHGMNEW-UHFFFAOYSA-N 575.578 5.917 5 1 KKBF CS(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587171661 ABRHHQLXIJETKL-UHFFFAOYSA-N 758.807 7.400 5 1 KKBF CSc1sc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182642 LJKWNRMYJADZIR-UHFFFAOYSA-N 580.498 5.896 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587235379 KLZUMGDSYMWAEH-WZONZLPQSA-N 569.614 6.396 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@@H]3CCCCN3C)c3ccccc23)N1 587739015 SGNIPDBUBLWDRQ-MNSNBHKMSA-N 717.421 7.366 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587749682 FCKSCGBWALEHAK-CQGGRAHPSA-N 567.455 7.420 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O 936069649 FOHPEEJTFCJHNI-BHDAVCRCSA-N 572.918 11.328 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2occc2[C@@](c2ccccc2)(c2cc([N+](=O)[O-])ccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187738 LTIJDBPZHDEDRL-ZJJOJAIXSA-N 621.045 7.394 5 1 KKBF COc1cc([C@H]2CCCc3nc(SCc4c(F)cccc4[N+](=O)[O-])n(-c4ccc(F)cc4)c32)ccc1Cl 1772638100 KPSJFBOIUGFALY-LJQANCHMSA-N 542.007 7.481 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=CC=CC1(C)C)=CC=CC(C)=CC=C1C(C)=CC=CC1(C)C 2356482636 PWZXLDMNUZDPKS-UHFFFAOYSA-N 530.840 11.934 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C[C@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356560954 KWQSNBIMGYXQMU-VCYOOWIJSA-N 867.265 11.250 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208824 XLGYYKBPJFOYFY-FYYLOGMGSA-N 563.872 5.284 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2cc3ccccc3cc2C1=O 25988351 LNNJCBYIEFFKSH-UHFFFAOYSA-N 648.848 6.379 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@](C)(O)[C@]6(O)CC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 27555157 DOMLCZVYYBMIJC-QTAKBJDXSA-N 584.717 5.310 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82148733 BNCNMBXEYWLCEO-OLSRWKBDSA-N 527.669 6.505 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C=O)c(C)c3[C@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 85828174 OEKBVRFTJDBKQF-HFILSJDYSA-N 799.025 11.273 5 1 KKBF in-vitro FC(F)(F)c1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 95572339 ZHROQSXMEBUKCX-KVQDIILNSA-N 544.581 5.521 5 1 KKBF CC1(C)C[C@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@]6(C)C[C@@H]5CC(C)(C)C6)cc4nc3c2)C1 100829988 LOEIWKVNAZFMBP-SOYKSVRJSA-N 623.886 7.846 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([18F])c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 102827948 CVNMPNOQDWNHFL-HPHGICGGSA-N 580.647 5.699 5 1 KKBF CCCCOCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104960973 XEPCQIMDSJQVFE-QHCPKHFHSA-N 556.710 5.073 5 1 KKBF CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC4CCN(CCCC(=O)c5ccccc5C)CC4)cc3S(=O)(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 150541464 SMZSZJJPCBPLCN-UHFFFAOYSA-O 872.187 8.632 5 1 KKBF CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC(=O)O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)O)Sc1cc(C(C)(C)C)cc(c1OCC(=O)O)S2 150575241 AZRWJDNDMDYHGN-UHFFFAOYSA-N 953.232 11.648 5 1 KKBF COc1ccc(CNc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc3cc(OC)c(OC)cc23)cc1OC 163915073 UKAOIMKQHOMQJU-UHFFFAOYSA-N 754.929 7.833 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1 255252452 OFNSUWBAQRCHAV-IZWBQIRMSA-N 584.885 9.759 5 1 KKBF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3c4ccccc4c4ccccc4c3[nH]2)c(C)c1 586932341 NLTSNTOXGWAIHM-MHZLTWQESA-N 628.799 6.643 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c12 586998941 SSAWTZQJZMETBE-UHFFFAOYSA-N 503.150 6.242 5 1 KKBF Cc1cc2[nH]c([C@@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1[N+](=O)[O-] 587009705 BSLZGPKYCIAASY-MRLZPSRLSA-N 519.983 5.409 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512959 QGPZCTPYNPAJGH-IVYMEZCYSA-N 525.557 5.790 5 1 KKBF COc1cc(Cl)ccc1NC(=O)c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617414 FHEWLLMDQSRCNB-UHFFFAOYSA-N 544.973 5.108 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccccc1[N+](=O)[O-] 587748795 WMZSIAIDFSRDRG-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587750212 HFPDFGZWXBEKGV-SGANQWHYSA-N 507.363 5.973 5 1 KKBF COc1ccc2c(c1)C[C@H](c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)CC2 587946671 MBZLYITVBSEZKS-QGZVFWFLSA-N 532.552 6.126 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356471273 MUCOHWBULSBLLZ-QWSCHTRPSA-N 731.027 8.536 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(F)cc1 4153281 CORWJDNBFUHQIH-ZCYQVOJMSA-N 511.937 5.237 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)ccc3n(C)c12 26287901 HUENBSDKUGFZOP-UHFFFAOYSA-N 654.815 6.386 5 1 KKBF O=C(O)C1CCN(c2cc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 27877502 VOLZXVLRAKRFAF-UHFFFAOYSA-N 546.468 5.260 5 1 KKBF Cc1ccc(C(=O)N(CCc2ccccc2)[C@@H](C)c2nc3ccccc3c(=O)n2-c2cccc(Cl)c2C)cc1[N+](=O)[O-] 49917645 YPTIYKXAFJSMND-QHCPKHFHSA-N 581.072 7.010 5 1 KKBF O=C(Nc1ccccc1)N(C[C@H]1CCC[C@H](N(Cc2ccccc2)C(=O)c2cccc([N+](=O)[O-])c2)C1)c1cccc(OCCN2CCOCC2)c1 49938384 AEZJPJAVMUUMLW-SHUZPENHSA-N 691.829 7.246 5 1 KKBF CC[C@H](C)[C@H](Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1)C(=O)NCCCCc1ccccc1 82195810 QOZUIMZAJOIMAN-SBUREZEXSA-N 501.052 6.337 5 1 KKBF CCOC(=O)c1c(C)nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc1-c1ccccc1[N+](=O)[O-] 96911414 JVOMNKYMODNGMU-UHFFFAOYSA-N 535.004 6.043 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO 114965314 ODGGKCNQKSEQNL-UDTRBCPRSA-N 584.885 9.376 5 1 KKBF O=C1c2ccccc2C(=O)N1Cc1c2n3c(cc(/C=C/c4ccc(-c5ccccc5)cc4)c-2ccc1=O)[nH]c1ccccc13 138178185 DVNWIOVXJYWOGK-KNTRCKAVSA-N 571.636 7.519 5 1 KKBF in-vivo Cn1ccc2c(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)cccc21 165227743 TZDCNOJTHYLWQU-UHFFFAOYSA-N 878.452 7.774 5 1 KKBF Cc1nc2cccc3c2c(c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587104831 KJJNVFIZDBFNNQ-FIBWVYCGSA-N 540.531 6.213 5 1 KKBF COc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238751 OHGHLNFJRFSOIN-UHFFFAOYSA-N 563.617 7.696 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc3ccccc3)c2c1 587621781 ZOZASTOPJRMYPH-LJAQVGFWSA-N 700.770 6.732 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587718486 ZLLMIGFJVDSDMP-YTEVENLXSA-N 525.296 6.931 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587849085 ZJGOQVKNUJULTC-JCQPUDPBSA-N 521.839 7.066 5 1 KKBF COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C 936069774 DNWNJIQHOASZFU-YKDBDYQRSA-N 568.930 12.787 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](CCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227626 DBRNVXCBCPJTAV-IAPPQJPRSA-N 609.591 6.143 5 1 KKBF COc1ccc(C(CCCN2CCN(Cc3c4ccccc4cc4ccccc34)CC2)c2ccc(OC)cc2)cc1 1857745407 HTAGNRJDQOLZGX-UHFFFAOYSA-N 544.739 7.740 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356491503 KIFXLIDQNLMTHV-XPSQVAKYSA-N 584.885 9.684 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c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c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023036 LFGHUEDFJXWXOR-LQFQNGICSA-N 718.896 5.714 5 3 KKBF CN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28637978 DUAAIGCHPGNKKS-SJKIBPRWSA-N 669.738 6.665 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)C(C)(C)O2 42804846 TVEYQJKOTANXQF-LOCOZNLXSA-N 570.041 6.337 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 70454674 KZQOMXKLASFQRY-CONSDPRKSA-N 637.797 7.307 5 1 KKBF biogenic,in-vitro CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562640 QLSMAUYBTKZUQV-DDABTYNPSA-O 863.235 13.801 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@@H](O)C1 86040142 JJPMVSRTRMLHST-MDABYUQISA-N 584.885 9.684 5 1 KKBF in-vitro CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 100735942 JRHJXXLCNATYLS-ADIAVECCSA-N 584.885 9.615 5 1 KKBF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 104324335 MWWYSCHPMALVOS-MBSDFSHPSA-N 580.037 6.295 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc3c2ccn3C)cc1[N+](=O)[O-] 165241179 IRXDZEBBPLUJNH-UHFFFAOYSA-N 836.415 8.004 5 1 KKBF CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)C(Br)=C1Sc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 169296149 RIUKCSSXNKJEPF-UKKSMEIOSA-N 554.488 6.172 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4[C@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O 253991609 PDVIXLIAXMJOBZ-LYINUXIMSA-N 951.042 9.138 5 1 KKBF C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1 474608439 LVRQOEPAUIFWPD-JFDOVZFRSA-N 535.460 5.266 5 1 KKBF CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1C 587165879 OFOAMSVKTOFCTE-UHFFFAOYSA-N 515.339 5.569 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587175476 UTOKIEUFGAHHOA-UHFFFAOYSA-N 519.488 6.056 5 1 KKBF O=C(NC1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587237374 VEONAYKUAJTAEB-UHFFFAOYSA-N 565.717 9.348 5 1 KKBF O=C(NC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587238144 VCTXJYNLVQMSRY-UHFFFAOYSA-N 563.408 5.778 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587342485 NUIKODLAMUMPEO-POURPWNDSA-N 527.504 5.919 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccccc1[N+](=O)[O-] 587744871 GGWOAYUHFGOPRF-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF Cc1c([C@]2(c3ccc(F)cc3)c3ccsc3CCN2Cc2cccn2C)oc2ccc([N+](=O)[O-])cc12 962396984 IPUOGCOHJCOLHK-NDEPHWFRSA-N 501.583 6.539 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2ccc([N+](=O)[O-])o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963028231 ADWRAWPOBQJIBZ-SHQCIBLASA-N 546.482 5.816 5 1 KKBF CCC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963035719 IZNVPPNKJJFOJA-ANHUGMMASA-N 633.047 7.831 5 1 KKBF Cc1cccn2c(=O)c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(N3C[C@@H](C)O[C@H](C)C3)nc12 963220971 JCSICKSBAPNJES-JXTGYJCTSA-N 776.759 5.488 5 1 KKBF CCCCOc1ccc([C@@]2(c3ncccc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225863 BQLMOOWPCJGERN-GVICWXJLSA-N 744.757 7.643 5 1 KKBF COC(=O)c1[nH]c2ccc(F)cc2c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226751 PZHZWRPLJOVFKC-YZNIXAGQSA-N 696.600 5.965 5 1 KKBF CC(=O)Nc1ccc(Br)cc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230371 XTHUXEUPKSSDTO-GVYVVWIYSA-N 731.512 6.453 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(F)cc3F)c2c1 1857644989 OWSHXRBVXXKNBX-HHHXNRCGSA-N 528.024 6.216 5 1 KKBF C/C=C1/C[N@@+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@@H]2C[C@H]4C[C@H](CC)[C@@H]2N(CC5)C4)C[C@H]1[C@H]3C(=O)OC 1857754459 RTCQHYVWHLCKPV-XLXRZUCQSA-N 615.842 6.793 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356630254 ILPGXKRLKPWUDA-KBRGEABDSA-N 705.124 13.880 5 1 KKBF NCCCN(CCCCNCc1c2ccccc2cc2ccccc12)CCCCN(CCCN)CCCCNCc1c2ccccc2cc2ccccc12 27190308 ACAIZXFNJPABMQ-UHFFFAOYSA-N 725.082 8.821 5 1 KKBF CCC(=O)Oc1cc2c(c(OC(=O)CC)c1OC(=O)CC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)CC2 29569923 UODKABVMCGHFAI-QHCPKHFHSA-N 648.690 5.707 5 1 KKBF c1ccc2c(CNCCCN3CCN(CCCNCc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1 49605294 POXPKRSMXGZORP-UHFFFAOYSA-N 580.820 7.577 5 1 KKBF CC(C)CN1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95578145 ISVMYVOEXKAFJY-OZMGXUMRSA-N 520.656 6.429 5 1 KKBF COc1cc(OC(=O)[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 102229513 MRXGJIZZXAOMMW-LWZIEXQQSA-N 625.762 7.579 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2c[nH]c3ccccc23)cc1OCc1ccccc1 104324467 CKJHYSYAJZHMQB-UHFFFAOYSA-N 623.065 7.612 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2Cl)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169725860 OKHRNAOCKKMZOM-GXQHJZMOSA-N 578.046 5.011 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5C=O)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C 238732518 YOZCEPZAMVLHHY-UHFFFAOYSA-N 592.696 6.694 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221642 JRHJXXLCNATYLS-CTWMNMNASA-N 584.885 9.615 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912607 WCMJQLXCASKZQN-CFDZFTFUSA-N 790.866 6.242 5 1 KKBF Clc1ccc(-c2nnc(SCc3nc4cc5nc6ccccc6nc5cc4[nH]3)n2Cc2ccco2)cc1 586964984 CLUVUGUCGGXGNS-UHFFFAOYSA-N 524.009 6.505 5 1 KKBF O=C(O)c1cc2[nH]c(-c3nc(Cl)cnc3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587005790 SQKGJZWMBCRGPF-UHFFFAOYSA-N 563.751 5.718 5 1 KKBF O=C(O)c1cc2nc(-c3cc(Br)cn(Cc4ccccc4)c3=O)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587005992 DEWLGISVCQSMDC-UHFFFAOYSA-N 634.442 6.484 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059233 VKMAEVRRVATHJN-UKILVPOCSA-N 521.404 7.050 5 1 KKBF Cc1ccc2c3c(cc(C[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]4C(=O)Oc5ccccc5C4=O)nc13)-c1ccccc1C2=O 587097794 KLOXSPFTWTZPDY-YZNIXAGQSA-N 554.558 6.407 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327001 NXELICRHMAFCSY-WNJJXGMVSA-N 547.922 6.182 5 1 KKBF CCCCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653778464 UNAYDDKYMYTYTR-UHFFFAOYSA-N 721.036 10.240 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)NCCc2ccc(C(=O)N(C)C)cc21)[C@@H](CCC(=O)OC)[C@@H]3C 962930174 KUFHMFYOYUPLET-YYQCCQEQSA-N 722.934 8.403 5 1 KKBF O=Cc1cccn1C[C@]1(c2ccccc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963022230 OWSKLSBLKIRMPA-HJIQQCSTSA-N 552.634 5.392 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380293 IYVBPIVLFRZZLM-QKQQOPLCSA-N 618.686 7.202 5 1 KKBF COC(=O)C[C@H]1Oc2ccc(OC)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@@]21[N+](=O)[O-] 1772621829 AOYOBTGKWIAHHU-LPANQVQLSA-N 685.527 6.095 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1cc3c(cc1Cl)OCO3)C2 1772647433 JJOPKJOJGNOCTM-QUFYFBCJSA-N 595.156 5.663 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356852274 QOSQDJPMXJEBDY-VHZVCMSLSA-N 771.059 12.084 5 1 KKBF COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)c2N)cc1 66103761 LJBFZCMAGFTUNR-UHFFFAOYSA-N 568.512 5.262 5 1 KKBF COc1ccc(OC)c(CCNc2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1 82163733 HPZKPKGZKQVFMW-UHFFFAOYSA-N 513.579 6.000 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560561 UGOXZVQDVQJYIN-PCBJBAEXSA-O 755.051 11.128 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/c1c(C)cc(O)c(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(O)c(C)c1C 85996463 FWOPDDPAGBEMTG-QISQUURKSA-N 560.822 11.129 5 1 KKBF CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1 96940466 DMSPQHGUZDPZTI-UHFFFAOYSA-N 582.667 6.326 5 1 KKBF O=C(/C=C/c1ccccc1[N+](=O)[O-])N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103215693 FJYCRLACDSBROO-LECAJKHHSA-N 529.896 5.637 5 1 KKBF COc1ccc(-n2c(-c3ccccc3Cl)nc3ccc(CCn4c(-c5ccccc5Cl)nc5ccccc5c4=O)cc3c2=O)c([N+](=O)[O-])c1 150588916 XOWVPFCEMRVDAE-UHFFFAOYSA-N 690.543 7.896 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360530 YVXFWAJRXNVOFW-DIWUZUECSA-O 786.899 5.577 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC 253639380 XMYNFFHNGXJUBO-ZPTLPWHMSA-N 913.206 9.693 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@+]1(C)[O-])Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 255281221 XOKSQIGOCSEXEF-QXPOBEJSSA-N 638.761 7.175 5 1 KKBF COCCOCCOCCO[C@@H](C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3[C@H](C)OCCOCCOCCOC 299809777 VVSQSYWGSHYOCY-HEVIKAOCSA-N 891.072 8.037 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010959 PATJKTSBGVFEKN-ZLWXWRSGSA-N 540.401 5.754 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587058039 ZPZKQOYVSRGCGV-NRFANRHFSA-N 577.922 6.662 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587216525 DHSHYMVBHXVOSV-KRWDZBQOSA-N 533.379 5.323 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OC)c(Cn3nc([N+](=O)[O-])c(Br)c3C)c1)CC2=O 587458988 VNRPZHFCEDKYTD-OAQYLSRUSA-N 530.375 5.284 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 587548836 VUWMMKDDDVFKBV-SQHAQQRYSA-N 548.345 5.999 5 1 KKBF CC(=O)O[C@H]1C[C@H]2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@]2(C)C[C@@H]1N1CCCCC1 888075704 BGSZAXLLHYERSY-NGQATJDKSA-N 557.840 5.966 5 1 KKBF CCOC(=O)COc1c(Cl)cc([C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1OC 963013434 IRVGANYUUCOCGW-IZEXYCQBSA-N 612.082 5.528 5 1 KKBF CCOC(=O)[C@H](C)Oc1cc(Cl)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963230396 YAPWAWPYNQFURA-FLLLIDIKSA-N 762.124 6.551 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccc(Cl)cc3Cl)c2c1 1857756522 ACFYECCIPCQXFT-SANMLTNESA-N 546.907 6.855 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@@H](C)CCC=C(C)CCC=C(C)CO 2356604140 UWHQAAQADRCURG-VRLMBGIESA-N 572.918 11.019 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273681 TVFMDURIFYJCKK-PKTZIBPZSA-N 537.491 5.552 5 1 KKBF O=C1CCCN1CCC/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 5615912 YBIOLSSAMULSRT-CLIDGEQKSA-N 556.497 7.094 5 1 KKBF O=C(CCN1CCCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCCC4)cc3nc2c1 13557558 MSWYQCALXGGGBX-UHFFFAOYSA-N 515.702 5.797 5 1 KKBF in-vitro Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1Cl 103200986 OWFZOCMMKSBKNZ-JOCHJYFZSA-N 528.034 5.554 5 1 KKBF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F 103222223 MKYNKQCEZCHZQA-HSZRJFAPSA-N 511.579 5.039 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCc3ccccc3)c2cc1OC 105118950 CPTBUWSZSORPGR-UHFFFAOYSA-N 600.720 5.931 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 105119354 CHTYELWINFVWHW-UHFFFAOYSA-N 627.746 5.562 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccccc4C(F)(F)F)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105197749 SZDLKEAPJYOMRL-UHFFFAOYSA-N 563.561 7.482 5 1 KKBF CC(C)=CCC[C@@H](C)CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC[C@@H](C)CCC=C(C)C 145664091 GMJBUMYIDFXVIA-IZRAYXDVSA-N 544.952 13.546 5 1 KKBF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@@H](CN6CCN(c7ccccn7)CC6)S[C@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 150584670 QAQWJCIKYXYNNX-GOJCVTOHSA-N 786.875 6.161 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(F)cc3Cl)cc2[N+](=O)[O-])CC1 165346874 ZRSZDZAKYYMDOG-UHFFFAOYSA-N 879.883 9.244 5 1 KKBF O=C(NC1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236288 JJXMLEQRWHQSSR-UHFFFAOYSA-N 510.594 6.949 5 1 KKBF CCCCCOc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1Br 587265501 FUNHGRMHPGVVEQ-UHFFFAOYSA-N 668.542 5.432 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cc(OCCCN)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCN)cc1C4=O 587388574 DWCIXNZFWXKLTF-VZUYHUTRSA-N 675.785 7.440 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Br)c(-c3ccccc3)c2c1 587617289 CTWDMLRBHOLQLQ-UHFFFAOYSA-N 552.353 5.997 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(C)(C)C)cc3)c(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1 587620993 NBYVGCSYITXFPY-UHFFFAOYSA-N 772.968 9.663 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)c(=O)c3ccccc23)c(O)c1 587666429 SVHZEEAOXVZNLA-UHFFFAOYSA-N 669.760 6.573 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)C12CCN(c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])CC2 961753738 YFEAAKWSLZDGTM-UHFFFAOYSA-N 591.587 6.169 5 1 KKBF CCOc1cc([C@H]2c3cc(OC)ccc3CCN2C(C)C)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 962085984 BEDTYNNYXHJROO-LJAQVGFWSA-N 534.609 5.804 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc(Cl)c([N+](=O)[O-])c1)([C@@H]1C[C@@H]1c1ccc3c(c1)OCO3)N(C)[C@@H](C)C2 962633042 JUAJIBYEPBSYDI-OBYUISOJSA-N 537.012 5.918 5 1 KKBF COc1ccc2c(c1)CC[C@@H](c1ccc([N+](=O)[O-])cc1)[C@]21c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962703376 CMVJSLJGTYKVPD-DNFVJTBLSA-N 758.822 7.694 5 1 KKBF Cc1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1F 963021738 RDFZFUYOJBURJU-NSJVFKKDSA-N 584.003 6.621 5 1 KKBF O=C(O)c1ncccc1[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214102 KBBYVAVRBITOJW-WLMPYFOXSA-N 702.632 5.854 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(c3ccccc3-c3nnc(-c4ccc(Cl)cc4)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221072 JYMONMFORFHPOP-GVICWXJLSA-N 768.138 7.852 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C)(c2cccc(Br)c2[N+](=O)[O-])N1C(C)=O 963316930 OTNMMJPYPAUWRO-DMUKBKCISA-N 797.637 5.424 5 1 KKBF O=C(Nc1ccc(-c2ccc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cc2)cc1)c1ccc([N+](=O)[O-])cc1 1772590883 XCTCVKFDAODCNM-UHFFFAOYSA-N 567.579 6.166 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 26478219 OBIMMISNDPJVEJ-FQLXRVMXSA-N 509.558 5.284 5 1 KKBF O=C(NCC1CCCCC1)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148411 YKECBUWMEIUPTR-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 82193397 VCNWRYAAGDKESS-MHZLTWQESA-N 512.635 6.026 5 1 KKBF COc1c(C[C@H](C)OC(C)=O)c2c3c(C[C@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43 85602769 WBLKKNPYJSWTCK-IRXDYDNUSA-N 680.662 5.335 5 1 KKBF COCCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104321691 GIHNWGWCIQPHOD-UHFFFAOYSA-N 577.590 5.288 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1cc(Cl)c1ccccc12 169333860 JMHIBAMVTGCMPC-MUUNZHRXSA-N 551.127 7.670 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@]1(c3ccccc3)CC[C@H](C(=O)OC3C[C@H]4CC[C@H](C3)[N+]4(C)CC)c3ccccc31)C2 169355023 LIIILPIXOYWUHW-IREXNODBSA-N 600.844 6.256 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C)C(C)(C)CCC1 169364751 KLYNYRJKJWVCIW-TUQLLQEQSA-O 672.864 8.267 5 1 KKBF CN(C)C(=O)CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 218541673 GDPNFIRVRCMZKJ-UHFFFAOYSA-N 932.972 8.563 5 1 KKBF COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)[N+](C)(C)CC4 238745066 XZXPPGQYMYBQBF-IHLOFXLRSA-O 623.770 7.004 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 255222270 KBPHJBAIARWVSC-DSQCMXEESA-N 568.886 10.403 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C\C1=C(C)C[C@H](O)CC1(C)C 263637460 NBZANZVJRKXVBH-PFWGNJEVSA-N 552.887 11.433 5 1 KKBF COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-] 299819959 DSCRLXLRKXZLMH-UHFFFAOYSA-N 621.069 7.498 5 1 KKBF COc1ccc2nc3ccc4ccn(CCN5CCC(CCC6CCN(CCn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377364988 ZJOOLEZZSQOKAW-UHFFFAOYSA-N 744.984 9.920 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 586949528 XVUCYKFIMCEIMQ-UHFFFAOYSA-N 555.332 6.029 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)cc1 587001661 GPGNSODKPPBAFF-XVNBXDOJSA-N 515.367 7.018 5 1 KKBF CC(C)(C)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173056 SNHSTSLTLLKPQV-UHFFFAOYSA-N 736.823 9.294 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587204875 UAWBAZBQSLYDRO-HXUWFJFHSA-N 553.369 5.335 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc([N+](=O)[O-])ccc21 587575282 IOZQELVSGAWMSB-WIOPSUGQSA-N 502.479 5.741 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1 587620212 SAQDLRMOHNINOL-UHFFFAOYSA-N 582.944 6.118 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3Cl)c(=O)c3ccccc23)c(O)c1 587662718 PVXCKIWDIKZYFD-UHFFFAOYSA-N 521.017 6.727 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(Br)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587662860 SBADZCQWDNOXRX-UHFFFAOYSA-N 565.468 6.836 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587838714 DWUYCPKFRGORPW-JBEBIEQOSA-N 565.417 5.205 5 1 KKBF CN1C(=O)C[C@]2(c3ccc(I)cc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963224891 NAZFZLWBFHGLQB-FOPBOCKXSA-N 776.496 5.684 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)c3ccc4ccccc4c3O[C@H]2c2ccc(N3CCCC3)c(O)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227516 QCXMSXYUOGXYEB-JTWOWGCESA-N 848.821 8.140 5 1 KKBF COC(=O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1 13471849 UFMVMYNPAOPEML-UHFFFAOYSA-N 518.573 6.572 5 1 KKBF COc1cc(C(=O)Oc2cc3c4cc(OC(=O)c5cc(OC)c(OC)c(OC)c5)c(=O)c5cccc(c6cccc(c2=O)c63)c54)cc(OC)c1OC 26655361 VLGAZASVYCODQP-UHFFFAOYSA-N 702.668 6.385 5 1 KKBF CC(C)c1cc(C(C)C)c(C(=O)OC[C@]2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C(C)C)c1 40423074 NERKEKFDKIIBQK-NLUAFGIYSA-N 509.599 5.883 5 1 KKBF COC(C)(C)C(=O)CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 59745715 DJIIRPBYUKDNJH-ZZFFCQPYSA-N 584.929 12.190 5 1 KKBF O=c1c2ccc(OCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2oc2ncccc12 72113797 BFOOQYHXKGWIBI-UHFFFAOYSA-N 507.634 7.210 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC[C@H](C/C=C(\C)CO)C2(C)C)C(C)(C)[C@@H](C/C=C(\C)CO)CC1 85852968 SVZOVYPHOOQVFZ-HXRVJUFCSA-N 705.124 13.715 5 1 KKBF OCCOc1ccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(OCCO)c4)c4nc(c(-c5cccc(OCCO)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 95615632 VNDKJLIELSIOOY-UHFFFAOYSA-N 810.907 9.143 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCC/C=C/C/C=C/CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 96015901 CEZAZXUWDFPTTE-POHSSCQBSA-O 879.322 15.278 5 1 KKBF in-vitro,metabolite CN1[C@@H]2CC[C@@H]1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 101059699 ISHZMODEJXNZNN-CSBHBGLHSA-N 564.629 6.396 5 1 KKBF COc1ccc([C@H]2CC3=NC(C)=C(C(=O)OCCc4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)C3=C(O)C2)cc1 103911811 ZQCMJSPNXFLGDN-QABMSTFYSA-N 538.600 6.591 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6[C@H]([C@@H]5C7=C%10[C@]5(C[N+](C)(C)C[C@]8%115)[C@H]9[C@H]%15%12)[C@@]43C1)[C@@H]%17[C@H]2%20 150342190 SWOPXYYGQCBEHG-YBNACOPVSA-N 870.970 13.462 5 1 KKBF in-vivo CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4CC)c4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)NCCN(CCN)CCN)=C5C)c(CC)c4C)C(C)=C3CCC(=O)NCCN(CCN)CCN 150611154 WFROZQMVBKFGTA-UHFFFAOYSA-N 944.331 6.318 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 163520701 SCXXRIKXNLKKJX-FPZDZCIDSA-N 901.202 12.247 5 1 KKBF COc1cc2nc(N3CCN(CCNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164016051 VLOVULIOVAOHKB-UHFFFAOYSA-N 653.662 5.047 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(NC(=O)OC(C)(C)C)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165373107 XAEHRPOWKHITEF-UHFFFAOYSA-N 944.552 9.526 5 1 KKBF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(=O)c2cccc3cc5ccccc5cc23)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 169291911 SVQZMDGNMSSNQC-VGLFJVPISA-N 775.939 6.307 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 169723596 GYUBEFGJQWGNQY-PXJZQJOASA-N 526.589 5.982 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@@H]3[C@@H](OC)C=C[C@@H]4[C@H]2C6)cc1OC 253738082 PHTSSJIUGXZGBZ-HNJGISPXSA-N 869.153 8.355 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)nc3cccc1c23 587105326 YMOPTTNADKCONU-SETSBSEESA-N 540.531 6.099 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587721350 PKRNYUPIJDXEAF-LAJNKCICSA-N 516.333 5.899 5 1 KKBF CC(C)Oc1ccc([C@@]2(c3ccc(NC4=NCCN4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963234062 MAHUCJPWFMZDQO-BIMBCEMMSA-N 798.809 6.919 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2cc([N+](=O)[O-])ccc2OCCCC)N1C(C)=O 963329419 OAGAXFXCHHBMHU-QVXXBSHFSA-N 776.821 5.666 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(Cn1nc(C)cc1C)c1cccc([N+](=O)[O-])c1 963863451 WXNIDUIQVFAPFM-FUFSCUOVSA-N 534.613 5.297 5 1 KKBF O=C1Nc2ccccc2C1(c1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 1857630549 CGAJEOAABLRCEL-UHFFFAOYSA-N 819.878 5.794 5 1 KKBF OCc1nn2c(c1CO)C[C@@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@@H]1C2)C=C4 1857634897 KYZXFYPWKXPAHV-URLMMPGGSA-N 616.725 7.124 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C[C@@H](C)CCC=C(C)CCC=C(C)CC=C(C)C 2356413396 BAKFOKXZXVFRMM-PSXMRANNSA-N 572.962 13.091 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cccc(-c4ccccc4)c3nc12)CCCNC(=O)c1cccc2cc3cccc(-c4ccccc4)c3nc12 26474397 WYNRMGIDXSTSNT-UHFFFAOYSA-N 707.878 9.295 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(F)ccc3nc12 29547928 TUEKQGTZNKPMBA-UHFFFAOYSA-N 591.662 6.239 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165289 BBNHCUBQEQJHIG-FZZJNMCHSA-O 546.706 6.100 5 1 KKBF endogenous,in-man CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)ccc1O 82175078 ONSAOTSFIQXERJ-MHZLTWQESA-N 695.732 5.565 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82178436 MSNXOWJINDMYCP-UHFFFAOYSA-N 736.807 5.340 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 102945659 JKQXZKUSFCKOGQ-RFVVUROPSA-N 568.886 10.547 5 1 KKBF in-vitro Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103019058 IBSRUZNQVVJFNR-WJDMAYDJSA-N 533.668 5.848 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1OC 104325487 RUHNHOFYBLQYGX-UHFFFAOYSA-N 595.608 6.452 5 1 KKBF Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)S[C@@H]3c3ccc(O)cc3)cc2)cc1 150585993 DBBZDCLWUNQFFT-VSMIVIHISA-N 681.730 6.935 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 164078478 QQSAYYAHLVECID-UHFFFAOYSA-N 660.772 5.804 5 1 KKBF COc1cc(C[C@@H]2c3cc4c(cc3CC[N@@+]2(C)CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]2(C)CCc3cc5c(cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)OCO5)OCO4)cc(OC)c1OC 253674169 FYYXBQQQWPIISS-UJCBGHIOSA-N 975.529 7.458 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCC4=C3C)[C@](O)(CC)[C@@]1(C)O 253694707 VKLVHLNXWJFZPZ-UGLVGTFSSA-N 598.744 5.943 5 1 KKBF CC(/C=C/C=C(\C)CC[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255206105 DJVRYOCMCZRSAC-GNMJXYQUSA-N 602.900 9.194 5 1 KKBF CC(=O)N(C1=NN(C(C)=O)[C@@H](c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 299860422 JHWABNJYDCYYRH-HHHXNRCGSA-N 540.605 5.674 5 1 KKBF CCOc1n[nH]c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1Br 586979393 BVXLAWXNEVDHQA-UHFFFAOYSA-N 561.348 5.396 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1 587558553 WYYMJANFCIVRBM-WIOPSUGQSA-N 514.456 5.782 5 1 KKBF COC(=O)c1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc(Cl)cc2)c[nH]1 587617694 JAEARHKEVQEJEJ-UHFFFAOYSA-N 581.006 5.988 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3cc(F)ccc3Br)c2c1 587619942 MNZZCTGMWPBYTH-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc(F)cc2)cc1 587621119 PHRIIPHGCPCMKC-UHFFFAOYSA-N 547.564 6.367 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743276 AGZUMCOAJAAFTL-SGANQWHYSA-N 513.363 5.499 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587750612 JCWNYFMEBLWUFW-SHZVTRLKSA-N 511.347 5.803 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC 685933187 INJQVJGRRCTICK-UQRBTGFHSA-O 859.203 13.353 5 1 KKBF endogenous,in-man C[C@@]1(CCc2cccc(F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215039 APONZGWCXIKEKE-IPZQJPLYSA-N 641.608 6.456 5 1 KKBF CCOC(=O)CSc1nc(O)c2c(n1)NC1=C([C@@H]2c2ccc([N+](=O)[O-])cc2)[C@@]2(CC(C)(C)C1)NCCc1ccc(O)cc12 963352159 JVKVATIDCCRQTB-XJFCNFDWSA-N 603.701 5.124 5 1 KKBF CC1=C[C@@]2(C(C(=O)O)=CN1Nc1cccc([N+](=O)[O-])c1)c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914198 FRDZBGMDSPOEQT-LJAQVGFWSA-N 603.039 5.147 5 1 KKBF Nc1ccc(-n2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(-c3ccc(Br)cc3)n2)nn1 1772618384 AGMDJHIOKMFRKM-UHFFFAOYSA-N 534.381 5.314 5 1 KKBF O=C1Nc2ccc(Br)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(F)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857545521 NUWCPBFBGJEOKF-SKTIGWRFSA-N 613.443 6.067 5 1 KKBF O=C(O)Cc1cccc(OC(=O)Cc2cccc(OS(=O)(=O)c3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)c2)c1 1857550979 ZYFNRSZBDQGRBI-UHFFFAOYSA-N 673.578 5.801 5 1 KKBF Cc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(NCC5CCCCC5)c([N+](=O)[O-])c4)cc3)cc2)cc1 1857769220 AQNHZYVLFIUDEE-QNGWXLTQSA-N 756.922 8.082 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)nn2)cc1 1857772656 FCYXTAFIRBEQNJ-UHFFFAOYSA-N 592.251 6.843 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CO 2356706864 WCOVBOMHPCOREG-LJEWAXOPSA-N 570.902 10.795 5 1 KKBF COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 26993088 WDBOGGSGEIIGPH-UHFFFAOYSA-N 599.792 7.720 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCCCCCCCC=C2C3CC4CC(C3)CC2C4)CCOCC1 27865881 YEZBQQLPVOZUCH-UHFFFAOYSA-O 512.692 6.490 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559230 JKQQGFLBFJQGQB-GPAMVBDASA-O 801.079 11.568 5 1 KKBF endogenous,in-man COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)O)cc(C)cc6c(=O)c5c(O)c4c3OC)c1)C[C@@H](C)OC2=O 95576060 GBFOEXMORHPKOK-GFCCVEGCSA-N 572.522 5.008 5 1 KKBF COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150627889 YEMGKJCZJHUNIB-LEWJPLCPSA-N 720.743 6.005 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1 169636647 VJHXSZGYVIKVEU-MXWGUTRWSA-N 747.026 7.509 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCCCc3cnnn3CCN=c3c4c([nH]c5ccccc35)CCCC4)c-2c1 584904763 ALUZXISFDWHPFA-UHFFFAOYSA-N 646.843 7.440 5 1 KKBF in-vitro COc1cccc(-c2c([C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c(C)nc3c2oc2ccccc23)c1 587361896 BLOBNJXHGLVICP-BVRKHOPBSA-N 584.584 7.423 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c1)CC2=O 587494868 MIAWAAPWOYXZHT-NRFANRHFSA-N 537.575 6.629 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)[C@@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C(Cl)(Cl)[C@]6(Cl)[C@@]4(Cl)[C@@]2(Cl)[C@@]6(Cl)[C@@]53Cl)[nH]c2cccc([N+](=O)[O-])c12 587645503 XBETZWAKWZAMCG-VMQATBOQSA-N 752.904 6.518 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587678287 KGOVTSVCMCAPAL-FIKIJFGZSA-N 568.241 5.444 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587743211 ABEHCDFFUUVFDY-CMJOXMDJSA-N 549.441 5.177 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587749745 FEHPFWGPKBMWBR-CHAGWJKLSA-N 576.463 5.826 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587752114 QHFJKOIBNBPWFC-WZQKQDCOSA-N 573.415 5.964 5 1 KKBF COc1cccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 962572434 KXNYHGJVCXNWID-RRTCDKLQSA-N 628.641 5.946 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@]2(c3cccc([N+](=O)[O-])c31)c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962572614 PRZPAKPLKVRAHY-JOCIVYRRSA-N 668.618 5.995 5 1 KKBF O=[N+]([O-])c1ccc2nc(Sc3ccc([C@H]4c5ccccc5C[C@@H]5CN(c6ccccc6)CCN45)cc3[N+](=O)[O-])sc2c1 962647621 VZIRFLCOGKEVPT-HLADLETHSA-N 595.706 7.100 5 1 KKBF Cc1c([C@]2(c3ccc(F)cc3)c3cccc(F)c3CCN2[C@@H]2CCSC2)oc2ccc([N+](=O)[O-])cc12 962706887 JUFVNBCQCZZAIP-PIKZIKFNSA-N 506.574 6.583 5 1 KKBF Cc1ccc([C@]2(c3ccc(Cl)c([N+](=O)[O-])c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963145025 MXMZEUKCTRHGPR-NLFFAJNJSA-N 530.002 5.551 5 1 KKBF Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963239322 PUZKGERQTXJLJR-DYKQPOOOSA-N 724.726 8.324 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cccc(C(F)(F)F)c1)C1=C(COC1=O)N3 1772574219 RUIWYTDBOIGSDW-VWLOTQADSA-N 551.517 6.415 5 1 KKBF O=C(NCc1cccc(Cl)c1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857648482 CWXKEXZGEDXZRU-NDEPHWFRSA-N 558.059 6.949 5 1 KKBF COc1ccc(N2C(=O)[C@H](Oc3cccc(-c4nc5ccccc5s4)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1857748153 LCNVSNYMGOIXTA-RRPNLBNLSA-N 523.570 6.416 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356706380 DBVNNKGZPLOLDX-CRKOEVGVSA-N 707.140 14.268 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356771506 ZHJIWERYMKQKHH-ISEWEYTCSA-N 715.028 9.401 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356874624 YXNCXFQILWZSCW-QLMCDVMBSA-N 853.205 13.983 5 1 KKBF CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1 26292916 GHEYFRDFRMWXEI-WIXYSDOTSA-N 698.603 5.177 5 1 KKBF O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1ccccc1 27104882 UITDURQSKACGOI-UHFFFAOYSA-N 541.472 5.288 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](c3cccs3)C2)cc1 73273265 KJNSKKVIMVOSRG-XMMPIXPASA-N 608.614 5.938 5 1 KKBF CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1 95562400 GCEQWWTVJMHBQM-UHFFFAOYSA-N 532.824 6.483 5 1 KKBF O=[N+]([O-])c1ccc(Cl)c(-c2nccc3c4ccccc4n(CCCCCCCCCn4c5ccccc5c5ccnc(-c6cc([N+](=O)[O-])ccc6Cl)c54)c23)c1 95596246 RFJODYOSVISYDV-UHFFFAOYSA-N 771.705 12.581 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc5cc(O)ccc5c4oc4c3ccc3cc(=O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 95607098 KQLLARJZDCLFHS-UHFFFAOYSA-N 828.966 9.656 5 1 KKBF Cc1ccc(N2C(=O)[C@H](CCCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 213955293 GRXIWANCLZBVCX-DNQXCXABSA-N 563.554 5.265 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587160932 IOEWOEVRWAHELJ-IFMALSPDSA-N 506.489 6.255 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587164985 HHOROWUEQKSJCU-UHFFFAOYSA-N 546.514 5.896 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587343414 STOBTHBFUQVWBH-JDXGNMNLSA-N 543.503 5.594 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587544456 DVYOFYVEXNLWOT-JYFHCDHNSA-N 523.419 6.814 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c(C)n(CC(=O)O)c4ccccc34)c(C)c2c1 587621248 QYPILWMILNSPEJ-UHFFFAOYSA-N 548.577 5.209 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587746469 KARCSADOCYNKBU-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3cccc4ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587967011 FXYMYZXACJRSDF-JYRVWZFOSA-N 524.532 7.169 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1nc3ccccc3c3ncccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962684294 ZKRIRXCEXZPPNG-MUUNZHRXSA-N 543.545 6.607 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(CN3CCCCC3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222105 KHLYJUKKTHTAKT-CQTOTRCISA-N 678.698 6.544 5 1 KKBF CN1C[C@H](c2ccccc2F)[C@H]([C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1 963239414 QMSOTYUAIPFLSV-ZEQGMASUSA-N 793.204 7.851 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cccc21 963240867 SJMJMSHNUSYHBF-XDFJSJKPSA-N 722.707 6.856 5 1 KKBF CSc1ccccc1CC[C@@]1(c2cccc(Cl)c2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242330 YDVDSZTZARGBIA-GUFBGCBBSA-N 800.673 9.374 5 1 KKBF COc1ccc(-c2c(Nc3ccc([N+](=O)[O-])cn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1 1857584979 XCXIVEBWSYCMNV-UHFFFAOYSA-N 530.544 6.079 5 1 KKBF COc1cc2c(c(Oc3ccc(C[C@H]4c5cc(OC)c(OC)c(OC)c5CC[N@+]4(C)[O-])cc3)c1OC)C[C@H]1c3c(c(OC)c(OC)c(OC)c3-2)CCN1C 1857744416 RWMIQCXURDOSFP-LHTFWLFYSA-N 742.866 7.084 5 1 KKBF CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)c(OC)c2c1-c1ccc(OC)c(OC)c1 26673262 GYTSAXJVKUYWGY-UHFFFAOYSA-N 548.548 5.697 5 1 KKBF CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 28342210 RJEWWPFKTYWTSS-XIFFEERXSA-N 607.755 5.293 5 1 KKBF in-vivo COc1ccc2c(Cc3ccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)cc3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 66165961 MNAOWGCVVMUZSB-UHFFFAOYSA-N 586.624 6.744 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560620 ONHNZXQSGXKTJD-FKOQMNRQSA-O 807.127 12.240 5 1 KKBF endogenous,in-man COC(=O)[C@@H]1CCC(=O)N1c1c2nc(c(-c3cc(OC)c(OC)c(OC)c3)c3ccc(cc4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc1[nH]5)C=C4)[nH]3)C=C2 96914193 IAINQQCSDMFYJO-XIFFEERXSA-N 783.838 7.710 5 1 KKBF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COC(=O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150602121 WJOGPOWZEKVADN-WUPLJCDQSA-N 903.996 10.062 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1)c1ccc(Br)o1 587008852 ZCTWSOLHVBHYIQ-UHFFFAOYSA-N 650.441 7.044 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12 587061294 DAIBPCIKVAXGAX-UHFFFAOYSA-N 511.763 6.588 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)Nc3cccnc3)c2c1 587621299 SJDLORPBARIASQ-UHFFFAOYSA-N 543.561 5.200 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587694497 LZZXHIFKWXAMPZ-OZAJXLCCSA-N 535.797 6.361 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587723800 CIJUUTLHEGKBSW-RKFFSXRUSA-N 503.299 5.624 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccc(O)cc2O1 587750615 JCWNYFMEBLWUFW-YMXBGEKHSA-N 511.347 5.803 5 1 KKBF CC[N+](C)(CC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)C[N+](C)(CC)CC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772626053 PNDOPDNJHUUPBA-WDYNHAJCSA-O 698.942 6.130 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC=CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C[C@H](O)CC1(C)C 2356684779 XWCDDBQYPIYKQE-CYAOVYSGSA-N 552.887 11.288 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]3C[C@H]1[C@H]2CN3C[C@H](C)CC[C@@H]3[C@](C)(O)[C@@H]2CC[C@H]14)c1ccc2cc3ccccc3cc2c1 2356853502 RGVXOIYMPRRWIP-CVMFFPKYSA-N 786.198 11.525 5 1 KKBF Nc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccc(Cl)cc2[N+](=O)[O-])c1C(=O)NCCc1c[nH]c2ccccc12 169340112 NSYILTRFSNGQMA-UHFFFAOYSA-N 606.864 6.273 5 3 KKBF CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 26717914 XWUSTWDFKOHGNW-DHUJRADRSA-N 663.863 6.724 5 1 KKBF CO[C@@H](COCCCCCCC/C=C/C=C/C=C/C=C/c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 28868789 OJVOPJDXTGHVDQ-SIBHJKBYSA-O 550.697 6.580 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 29341039 YSPOTMDNGADFCJ-YPEQYFKQSA-N 609.723 6.858 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5cc6ccccc6cc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 64549584 YVIXCEVYPNMGEW-SRWWWFMASA-N 575.617 6.532 5 1 KKBF CC(/C=C\[C@]12O[C@@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 85999905 HSOIPJLINDKQOV-ROABBXFESA-N 568.886 11.028 5 1 KKBF in-man COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CN(Cc1c(OC)cccc1OC)CC3 95558799 UKCHAZKLADRXCM-UHFFFAOYSA-N 503.595 5.603 5 1 KKBF O=C(NC1CCN(C2CCCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 96940110 WBQGHCXSLMBGDR-UHFFFAOYSA-N 536.585 5.370 5 1 KKBF COCOc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)c([N+](=O)[O-])c2)c1C 165186161 DXSIROTUPAUIPH-UHFFFAOYSA-N 901.527 8.742 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296781 GBAHUAHFFQQBHD-QDUZMGFKSA-N 899.007 5.405 5 1 KKBF COc1cc2cc(O)c3c(=O)cc(C)oc3c2c(OC)c1-c1c(OC)cc(OC)c2c(O)c3c(=O)cc(C)oc3cc12 238734585 QVZQVMMAYKCNDX-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C=C5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]3C 299816856 VNZNUIVVNADIDN-QAIWXXLISA-N 871.176 12.505 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587151423 HWCPNANMHZBBJK-QUCCMNQESA-N 524.479 6.394 5 1 KKBF CC(C)Oc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173331 YGEJLDHTTVCIIB-UHFFFAOYSA-N 738.795 8.783 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1 587545807 HRORIOCWMYOCSL-JYFHCDHNSA-N 523.419 6.814 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1 587572981 AOVVTIXWZATQLI-POURPWNDSA-N 533.492 6.376 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(=O)c3ccc(C(F)(F)F)cc3)c(C)c2c1 587620204 RYSSVEJAAYNMQG-UHFFFAOYSA-N 547.511 5.638 5 1 KKBF CCc1cccc(CC)c1NC(=O)c1c(-c2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621743 ZBDCPLWDHGEWJM-UHFFFAOYSA-N 598.681 6.930 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587743215 ABEHCDFFUUVFDY-IQMFZBJNSA-N 549.441 5.177 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587749784 FVPNXKHQVXAYOB-LFPIHBKWSA-N 533.398 5.103 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587750208 HFPDFGZWXBEKGV-BZQUYTCOSA-N 507.363 5.973 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@H](C)Cc3ccc(F)c(Br)c32)[C@](C)(O)C1 587837317 FSGRUTREEDQBQQ-OLBHUJMISA-N 873.001 11.454 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(C)Cc1ccccc1[N+](=O)[O-] 962994539 MRKKKFGIKOHZCG-NDEPHWFRSA-N 522.985 5.381 5 1 KKBF Nc1cccc(Cl)c1[C@@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218391 RXKFGCKCFSVTGO-QXNWPYRLSA-N 698.994 6.511 5 1 KKBF CC(C)Cn1cc([C@]2(c3cccc4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963219797 UMTALYZMKVOJKW-MMWFDUFLSA-N 802.840 9.525 5 1 KKBF Cc1cccc(NC(=O)C[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963225688 AYODXPUOQNRNDS-WJVKJDHCSA-N 666.643 6.021 5 1 KKBF O=C(NCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1 1772646306 WZFAWZKGAOGKIP-KQWNVCNZSA-N 590.593 5.650 5 1 KKBF CCc1ccc(-c2c(-c3ccc(C)cc3)n(Cc3ccc(OC)cc3)c3ccc([N+](=O)[O-])cc3c2=O)cc1 1772651714 IJGZSDZNKYLJDT-UHFFFAOYSA-N 504.586 7.171 5 1 KKBF Cc1nc(OCc2cn(-c3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 1857746606 IFEKQGGFVLAKJY-UHFFFAOYSA-N 559.970 5.287 5 1 KKBF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208515 NZZNEKOHOPCVJI-WEYGHZABSA-N 549.411 5.119 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccc(Cl)cc2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)=C(C)N1 27549589 HYQLQNAAGAKYGB-UHFFFAOYSA-N 547.955 5.669 5 1 KKBF CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c2ccccc2cc2ccccc12)C(N)=O 95613611 VCZNJJNFYOEJQW-OBJMGMJHSA-N 801.937 6.232 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 100779261 OFNSUWBAQRCHAV-HZMGIVPRSA-N 584.885 9.759 5 1 KKBF endogenous,in-man O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@H](c2ccccc2[N+](=O)[O-])C1 150573694 RNVNDLGUINDCSZ-SANMLTNESA-N 657.472 5.835 5 1 KKBF COc1ccc2c(c1)c1cc(OC)ccc1n2CCCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCn4c5ccc(OC)cc5c5cc(OC)ccc54)cc3)c3ccccc23)cc1 150621765 BQKSCNPRXDASGM-UHFFFAOYSA-N 925.138 15.296 5 1 KKBF CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 155047246 AHOWJTFUSKQOLG-UHFFFAOYSA-N 538.648 6.867 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(F)c3)cc2[N+](=O)[O-])CC1 165292088 SDFDMUACMZSBJA-UHFFFAOYSA-N 845.438 8.590 5 1 KKBF CCOC(=O)c1c(C(=O)Nc2ccccc2C(F)(F)F)nn(-c2cccc([N+](=O)[O-])c2)c1-c1ccccc1 169312889 HVVBJHNGTGWKLT-UHFFFAOYSA-N 524.455 5.895 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@]1(C)C6=CC=C(C(=O)OC)[C@H]1C(=O)OC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 169372964 SYPZLMPHAXOBHY-UWHYGCCKSA-N 690.797 6.048 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627116 XNZFLHDUNBGYBT-ACNMEUTMSA-O 791.084 11.626 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 169723599 AQCMTVYSASRARO-RVXZNXBESA-N 508.615 5.756 5 1 KKBF O=C(O)c1cc2[nH]c(CCC[S@@](=O)c3ccc(Br)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586961565 VXYWGLJPIPUMCO-RRHRGVEJSA-N 617.477 6.348 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)cc(Cl)c4[nH]3)c-2cc1F 587171896 BXRIBLTXCQANPH-UHFFFAOYSA-N 783.157 9.668 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2o1 587186755 SBMBDHDPXHRAGW-UHFFFAOYSA-N 751.331 7.713 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325965 INZORODEPSRGBL-NAKRPHOHSA-N 533.895 6.094 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587705236 XXYGADZFENYHHC-YYUOZPCZSA-N 530.781 6.304 5 1 KKBF c1ccc(C2=c3c(c4ccccc4c4ccccc34)=C(c3ccccc3)C23NCCc2cc(-c4ccccc4)ccc23)cc1 962666290 LQOYWKLUANYBGG-UHFFFAOYSA-N 561.728 8.113 5 1 KKBF CCOC(=O)CCCC[C@]1(c2cc(Cl)ccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225497 ALIXEVXVGCSTNS-PLGUFQJHSA-N 778.598 8.143 5 1 KKBF C[C@@]1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225660 AUIWFRSTIVEAOY-XYFQYJLHSA-N 731.558 7.770 5 1 KKBF COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)c(NC(=O)Cn4cc(-c5ccc([N+](=O)[O-])cc5)nn4)c3CC[C@H]21 1857634434 GYKGXJLMDWPTCC-SQDLTUCFSA-N 559.667 5.799 5 1 KKBF CC[C@@H]1O[C@H](OCO[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](O)[C@@H]1O 2356384392 IEWIINOOECZYQQ-HYFOMJGYSA-N 745.054 9.539 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccccc1[N+](=O)[O-] 42920530 YDJGEFMSVJXAEK-NDEPHWFRSA-N 566.577 6.770 5 1 KKBF CN(C)[C@H](CCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 72123795 GAGLKRZVAFBJBH-SSEXGKCCSA-N 647.840 6.623 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134839 VWMRMSJIVNOJRC-DVECYGJZSA-N 533.629 5.422 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N(C)C2CCCCC2)c(-c2ccc([N+](=O)[O-])cc2)n1 82148720 SHECLFDTMDDMKE-UHFFFAOYSA-N 505.575 5.086 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560919 LFGIFMIQLQXSGT-ZECZWZEJSA-O 831.149 12.573 5 1 KKBF endogenous,in-man O=C(O)c1c(=O)c2cc(F)c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 101145062 RPKALAPYIUPQRW-PMERELPUSA-N 598.099 7.070 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccccc1[N+](=O)[O-])Nc1cc3c(cc1-2)N[C@@H](c1ccccc1[N+](=O)[O-])c1c-3[nH]c(=S)[nH]c1=O 150540325 CLJJIBOHMJACHN-VXKWHMMOSA-N 626.636 5.359 5 1 KKBF CCCC[N+]([O-])(CCCC)C[C@@H](O)c1cc(-c2ccc(Cl)c(Cl)c2)nc(-c2ccc(Cl)c(Cl)c2)c1 169335789 KCLYVONBERBKNJ-HHHXNRCGSA-N 556.361 8.977 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccccc3)CCCC2)c2cc(Cl)ccc21 209477345 JJEKUKMUVMYLJN-VMPREFPWSA-N 500.062 5.947 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586970403 ZGOVKWGAKJNOBX-UHFFFAOYSA-N 606.572 5.916 5 1 KKBF O=C(N[C@H](Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587033326 GUHTUJSJVMQQHO-FQEVSTJZSA-N 619.659 7.287 5 1 KKBF CCCCCOc1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587056858 VDZFYLHEQAXBPA-OAQYLSRUSA-N 537.842 6.583 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587266791 OVBUQEXHIVILDZ-LBPRGKRZSA-N 514.420 5.824 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(CO)c5c6c(C)cc(O)c7c(=O)c8c(O)cc(O)c9c%10c(O)cc(O)c1c%10c(c45)c(c76)c89)[C@@H](C2)C3=O 587449909 KCWPRTHARCYLIR-FGZLTWHZSA-N 680.621 5.889 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587578720 XCBPUNTUTZNGEG-LITSAYRRSA-N 513.502 5.899 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3ccccc3)c2c1 587620996 NCQPTNHXSIHQSQ-NRFANRHFSA-N 606.701 6.667 5 1 KKBF CCOc1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587669892 RBFYSKLDFQSWLX-GOSISDBHSA-N 517.538 5.185 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 587873127 VQMSJVXAFPVKHK-UHFFFAOYSA-N 510.547 5.403 5 1 KKBF Cc1ccc(SCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 962572538 PKDVDUFFHDUOQR-AEGYFVCZSA-N 671.775 7.985 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 962965556 LIBQVRRGZLNRNE-GCBOCGIDSA-N 810.298 8.712 5 1 KKBF Cc1nc(-c2cccc(Cl)c2Cl)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228567 SSMYOGDYBLMIGE-WMELESEDSA-N 761.596 8.471 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cccc(F)c2)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237221 NYMPDCYVTNQWMN-XPNCQOHCSA-N 738.124 8.138 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3c4cccc(Br)c4CCN3C)cc2[N+](=O)[O-])c(OC)c1 963279834 JOLPUSVEYUFOLE-DEOSSOPVSA-N 527.371 5.522 5 1 KKBF Oc1ccc2[nH]cc(C(c3ccc4ccc5ccc(C(c6c[nH]c7ccc(O)cc67)c6c[nH]c7ccc(O)cc67)nc5c4n3)c3c[nH]c4ccc(O)cc34)c2c1 1857575422 AQVDHRMDRFHFFG-UHFFFAOYSA-N 732.800 9.891 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857651003 LVVGGCOBLLAQGV-LJAQVGFWSA-N 666.152 6.435 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356738417 NJDYXCXZPKNDPR-UHFFFAOYSA-N 570.902 11.104 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@@H]21 2356856785 SDJIOKQVFNJKJT-ICYBLNFESA-N 746.133 10.212 5 1 KKBF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081631 LTPZZWCUVYUNDE-GGAORHGYSA-N 500.338 5.318 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c(C(=O)c2ccccc2)c1 27184897 GURVVPCJZYKLSQ-DARPEHSRSA-N 647.687 8.586 5 1 KKBF CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 43443132 AZORUJDKIYXDQJ-UHFFFAOYSA-N 671.064 9.832 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560078 ZWBUMNLEWHYPRH-HTEBOPLQSA-O 809.143 12.464 5 1 KKBF endogenous,in-man c1ccc2c(c1)c(-c1c3ccccc3c3c4c(cc5cc[nH]c1c53)OCO4)c1[nH]ccc3cc4c(c2c31)OCO4 95486217 XKJQUKXLTIVHKG-UHFFFAOYSA-N 520.544 8.386 5 1 KKBF biogenic,in-vitro COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 164097907 GXFUAKAWCADHSE-UHFFFAOYSA-N 669.687 6.511 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc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c1ccc2c(ccn2Cc2ccc(-c3cccc(CN)c3)cc2)c1)c1ccc([N+](=O)[O-])cc1 198565651 IWGHRXMLEVPTIX-NRFANRHFSA-N 504.590 6.215 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299843454 VWMQAEAFYYKUER-LMMWGMMWSA-O 822.932 6.422 5 1 KKBF COC(=O)c1ccc(Oc2ccc3[nH]c(-c4ccc(Cn5cc([N+](=O)[O-])c(C(F)(F)F)n5)cc4)nc3c2)cc1 587117253 BHXAJBYQYYMUCY-UHFFFAOYSA-N 537.454 5.981 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c(OC)c1 587221151 UBMVSHHUTRFXJY-VZUYHUTRSA-N 711.818 10.094 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587263710 NXHLAEIYFLGCSF-AWEZNQCLSA-N 542.470 6.093 5 1 KKBF CCOC(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618843 WWXFBFGOULOJRZ-UHFFFAOYSA-N 564.403 6.036 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C4CCCCC4)cc3)c([C@H](C(=O)O)c3cn(C)c4ccccc34)c2c1 587621564 XNZUIRNZNFOFOG-PGUFJCEWSA-N 692.794 8.308 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O 587621589 XWKDMUYZXDFJCX-RTSKPNLESA-N 927.094 5.312 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587691568 GNCAKJFFZSTTAC-SPSFWMDKSA-N 519.754 5.674 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587694831 AOHYUQHEDMZZSK-YYUOZPCZSA-N 530.781 6.304 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cc1[N+](=O)[O-] 587748863 WUTBCGKZRKKTAI-BZQUYTCOSA-N 512.379 5.855 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847224 SUXRXJRVHNGKNO-IPQOISQHSA-N 507.812 6.925 5 1 KKBF COc1ccccc1[C@@]1(c2cccc(C)c2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214652 KYJAQDSMCXXBRN-QQLMSYFVSA-N 715.715 7.386 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cccc3[nH]nc(I)c23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229020 GQKVCWUTBLXZNX-RPLLCQBOSA-N 747.458 6.039 5 1 KKBF COc1cc2ccccc2c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1OC 963235935 MBIVVQASXOZOEJ-IUDBTDONSA-N 691.649 6.729 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1)Nc1ccccc1[N+](=O)[O-] 1772578805 QYPPVIBIFKFSDB-UHFFFAOYSA-N 613.056 6.283 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4n3Cc3nnc(S)n3Cc3ccccc3)n(Cc3nnc(S)n3Cc3ccccc3)c2c1 1857533603 QCIGMYJSRKKQOR-UHFFFAOYSA-N 730.796 5.823 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)cc1OCCCC(=O)O 1857577314 MXKAFBKKPNWYGE-UHFFFAOYSA-N 730.818 7.724 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@@]1(C)O 2356705762 CSPFTKVVQSYLRS-IJSZTPCVSA-N 602.900 8.558 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356707113 ZBQZCMIYCTXPBB-AFZRXKEVSA-N 594.789 6.032 5 1 KKBF COc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)cc(OC)c(C)c2C)c(C)c1C 2356802698 SOXWBUZWHMMBGV-UHFFFAOYSA-N 588.876 11.735 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080774 WROVKSGNTHSOTB-IRLDBZIGSA-N 554.308 6.208 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C2CCCCCC2)cc1 27649366 OOIXQBZCAYAZQO-CDSHQWRTSA-N 527.499 8.804 5 1 KKBF O=C(Nc1ccccc1)N(C[C@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 49938388 VLFYTNAHXQPFMC-WNJJXGMVSA-N 733.093 7.302 5 1 KKBF C[C@H]1C[C@H](C)CN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135534 JRHNTOGAPKGBKW-IRXDYDNUSA-N 513.520 5.801 5 1 KKBF COc1nn(Cc2ccccc2-c2ccccc2Cn2nc(OC)c3cc([N+](=O)[O-])ccc32)c2ccc([N+](=O)[O-])cc12 84604966 PDLCENTVQJBISW-UHFFFAOYSA-N 564.558 5.983 5 1 KKBF CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+](C)(C)Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C 95559756 FMMXWLRNLGRHTM-JTLVWPPKSA-N 552.844 6.061 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC[C@H]1C 95580432 CTGPEOLTTYTQTE-QTUQHGSGSA-N 717.992 7.914 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 103281980 QLEBWGUVVZDUGF-UMSFTDKQSA-N 622.766 5.981 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 150534612 GJZJMBWSUVESMY-XLDKZXIOSA-N 993.588 7.841 5 1 KKBF CCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@@]34CC[N+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 161400031 YPRVNVFJGQUFKN-QFQUXZBZSA-O 608.786 6.306 5 1 KKBF COc1cc2nc(N3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163953491 HNUJFHMTEOBQIX-UHFFFAOYSA-N 674.802 6.861 5 1 KKBF Cc1c(C)n(Cc2ccc(-c3cccnc3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12 205969116 YMBADRJWNJYVIJ-NRFANRHFSA-N 504.590 6.768 5 1 KKBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@H](NCc2ccccc2)[C@@H]1O 253694596 BESWMZDSFHPGGD-XRJSCNDJSA-N 558.638 5.482 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 255250302 OAIJSZIZWZSQBC-DBFLEVERSA-N 536.888 12.938 5 1 KKBF Cc1cccc(N2C(=O)[C@@H]3ON([C@H](C(N)=O)c4ccccc4)[C@@H](c4c5ccccc5c(Cl)c5ccccc45)[C@H]3C2=O)c1C 299814722 SXUMLEVGKFCHDK-VBRMIPJQSA-N 590.079 6.336 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 586949469 XDIDBSKGKKMXFI-UHFFFAOYSA-N 514.567 5.079 5 1 KKBF CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 586950806 MPUBNHUXYBYAHD-UHFFFAOYSA-N 569.595 5.662 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587025933 JFDQUZKVWGIWSC-KMBRMNQNSA-N 619.699 6.981 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(Cc5ccc(C(F)(F)F)cc5[N+](=O)[O-])[nH]c4c3)cc2)CC1 587109009 FQZALMKTTQZTOP-UHFFFAOYSA-N 552.557 5.080 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCCc3ccccc3)c(-c3ccc(Cl)cc3)c2c1 587618763 UKHCTZBHTLTMFU-UHFFFAOYSA-N 576.074 7.381 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587683700 WVIDLKVWUCPVCX-FIKIJFGZSA-N 568.241 5.444 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1 587860158 NFPGYCNIBIYWLE-UHFFFAOYSA-N 516.337 6.333 5 1 KKBF CCOc1cc([C@H]2NCCc3cc(C)c(F)cc32)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 962090118 GSMMTCYGKGHGGC-HSZRJFAPSA-N 546.349 6.139 5 1 KKBF O=C1c2ccccc2[C@]2(c3ccc(F)cc3C[C@@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963102842 GFBGEDJUGMTJSJ-GHRAFVERSA-N 530.559 6.134 5 1 KKBF COCCOc1cc2c(cc1[C@H]1c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)OCO2 963211053 AFNWDFYBMJVEAY-HVNZXBJASA-N 699.625 5.312 5 1 KKBF Cc1cccnc1C[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222627 ZGPYNUVOOAGJIE-VCTRWQRLSA-N 624.606 5.630 5 1 KKBF CC1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)c4cccnc4CCN3C(=O)c3cc(C(=O)c4cccc(C(F)(F)F)c4)c[nH]3)c2)CC1 963583012 PRHQTZRGABZZHY-XIFFEERXSA-N 631.655 6.766 5 1 KKBF COC(=O)/C=C/Oc1ccc(C)cc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-] 1772605506 KCHVXTXCWXFFKP-FJPDUDFUSA-N 604.659 6.312 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](CCSC)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857565086 GCZMUDVZVZVXLL-VWLOTQADSA-N 707.614 5.147 5 1 KKBF CC[C@@]1(OC(=O)[C@@H](C)OC=C2c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 1857599034 AZGSAWRFESTIAD-GSAPITJQSA-N 776.627 5.738 5 1 KKBF CC(=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356664069 GYSIGNCFCHZROO-CEVMMSDUSA-N 614.911 9.109 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C(O)=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(O)=CCC1(C)C 2356753639 PNLSIRAIRUYUEO-UHFFFAOYSA-N 564.854 11.929 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384661 SFTBITFMIRXEJU-CXNSMIOJSA-N 900.039 7.644 5 3 KKBF O=C(c1ccccc1)N1N=C(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 82158400 KRVXLABDENLEJJ-GDLZYMKVSA-N 531.547 6.578 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCC(=O)C2(C)C)C(C)(C)CCC1 85882900 YXPMCBGFLULSGQ-VTSYBOBWSA-N 550.871 11.785 5 1 KKBF Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F 103222220 MKYNKQCEZCHZQA-QHCPKHFHSA-N 511.579 5.039 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 164084187 YODHDOAGTHDOBU-UHFFFAOYSA-N 655.660 6.469 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 164105710 RMLRIWLURZGZGV-UHFFFAOYSA-N 683.714 6.901 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165357823 IRTMVEJJJDZKOR-UHFFFAOYSA-N 833.839 8.469 5 1 KKBF C[N+](C)(CCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318982 DOSDTAMNZPDWLW-UHFFFAOYSA-N 646.076 8.326 5 1 KKBF COc1c(OCCCCN2CCNCC2)cc2oc3cc(OCCCCN4CCNCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206911595 SQDANZRLKRFJBU-UHFFFAOYSA-N 690.926 5.806 5 1 KKBF C/C=C1/c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 263621032 SFKCKJXMIAKQMY-IREYTMDISA-N 887.219 13.390 5 1 KKBF in-vitro CC(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 299864518 RPDXEGVDQSVKNV-VWLOTQADSA-N 530.382 5.908 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586955646 QVXARJGLQFTQEB-UHFFFAOYSA-N 533.791 5.305 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccc(Cl)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587048654 DEIKMYZTZAQRGW-WZUFQYTHSA-N 545.043 5.337 5 1 KKBF C[C@@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587174350 OSSWRIPDNGUMMT-HKBQPEDESA-N 550.498 5.612 5 1 KKBF N[C@@H](CCC(=O)Nc1ccc2ccccc2c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587258324 HBOZBRZYTZFMFP-MHZLTWQESA-N 598.615 6.417 5 1 KKBF Cc1c(OC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587358981 QYPJGHQIWVMZLQ-DLFZDVPBSA-N 510.517 6.296 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(Cl)c(Cl)c3)c2c1 587617606 GLOWJVCGEUZOEK-UHFFFAOYSA-N 588.347 6.442 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4c(c3)OCO4)c(C(=O)C(F)(F)F)c2c1 587619489 HDMHGEGJMCRXKO-UHFFFAOYSA-N 563.466 5.026 5 1 KKBF COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 587937507 SWOCLLXSHHTUSK-YTFBDJPQSA-N 825.669 7.185 5 1 KKBF CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587950798 CSKRIIYOKZFOCS-VONMNZPZSA-N 526.589 6.891 5 1 KKBF COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CCC(C)C)c(O)c3c(=O)c2c1CCC(C)C 653707181 QTZQJACKPBBFRE-UHFFFAOYSA-N 664.928 8.347 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Br)c(F)c2)(c2ccccc2CN2CC=CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225728 BCECRQXWRYRWRF-JYBRNLSSSA-N 835.639 8.034 5 1 KKBF Cc1nn(-c2ccccc2)c(N)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233874 KWLIXIQOCWGTHL-BHBYDHKZSA-N 676.642 5.635 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C 2356520624 UCVXTUCEDYVMOY-FFOJDMKJSA-N 867.265 11.540 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356762746 RCXMORFHIARFMO-JHQJHYSWSA-N 705.124 13.736 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 150384634 NCJYBWWRBAAWQA-LYINUXIMSA-N 859.037 7.724 5 3 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4204763 YWANBPZXLNMLRP-IAPPQJPRSA-N 568.026 5.505 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCC=C2CCCCCCCCCCCCCC2)CCCCC1 29133989 WILSPCZHTRAIHY-UHFFFAOYSA-O 500.725 8.322 5 1 KKBF COc1c(OCCCCN2CCCC2)cc2oc3cc(OCCCCN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 95588166 GAZXCEALXSQVJS-UHFFFAOYSA-N 660.896 8.187 5 1 KKBF O=[N+]([O-])c1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900628 OQVGLYZCDKTGJW-PKQPGRETSA-N 506.593 6.997 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253731948 CMGAKPABZWGXDC-QEVAVKQGSA-N 978.553 7.696 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299807540 SORXNHUWQSFGBC-PAXDMCCJSA-O 772.872 5.269 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cccc([N+](=O)[O-])c3)n2)cc1 299839457 RWGULEXGHCVWMF-MHZLTWQESA-N 677.663 6.632 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@H]3CCc4occc4C3=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586908507 RKSBNGLPJIPCSA-CQSZACIVSA-N 520.497 5.426 5 1 KKBF N[C@@H](Cc1ccccc1Cl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587058558 GKAFVVZDKPGJAZ-QFIPXVFZSA-N 525.948 5.741 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc([N+](=O)[O-])c1 587135486 DALCMDXFNQJAAG-UHFFFAOYSA-N 570.524 7.072 5 1 KKBF C[C@@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C=C(c2ccccc2F)NO1 587158939 ZETDFJYXRZPSOI-HKBQPEDESA-N 549.514 5.775 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587225457 WPTXHMLLTKCJAH-MHZLTWQESA-N 535.516 6.007 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587754607 ZHCXTIIVYTZWAB-CHAGWJKLSA-N 576.463 5.826 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830501 CRHUJBGHBZHYSI-OUQHYPROSA-N 628.497 8.324 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963189880 NIGWTBSEPYKXDO-RXVVDRJESA-N 516.303 5.808 5 1 KKBF O=C1N(c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)C12c1ccccc1Oc1ccccc12 1911577814 IKRNBIKMIXLKAP-MGBGTMOVSA-N 698.740 5.377 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356671961 QKSYRDNACIUQLX-QNGWXLTQSA-N 548.855 11.133 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCC(C)C)cc1OCc1ccccc1 776479 WTNXPSFDAXDSIY-UHFFFAOYSA-N 545.548 5.619 5 1 KKBF O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 6006391 SYIDGJRWYFUFAK-LJAQVGFWSA-N 520.570 5.740 5 1 KKBF CC[C@@H](C)CCCCCCCCCCCCC(=O)O[C@@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451313 YIJPZBLUEREMSE-RPWUZVMVSA-N 520.714 8.813 5 1 KKBF biogenic C[C@H](c1nc2ccc(Cl)cc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1 26960648 XCSCCUJWPBYVRO-LJQANCHMSA-N 556.981 6.554 5 1 KKBF O=C(O)c1ccccc1[C@@H]1CC(c2cc3ccccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 42920655 RGZPNMORNSIMKI-NDEPHWFRSA-N 565.589 6.560 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149051 SFQZPUQKWVEHAP-PMACEKPBSA-N 503.603 5.366 5 1 KKBF Cc1cc(S[C@H](Cc2c3ccccc3cc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 84726558 PTSQRTVXWMJAOL-JGCGQSQUSA-N 643.752 10.292 5 1 KKBF COCCOC(=O)/C=C(\C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] 103220901 FISQBPZBAXNFJK-FMIVXFBMSA-N 503.813 5.310 5 1 KKBF C[C@H]1C[C@H](C)CN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 105190932 IQJBTJYIIDGTTN-HOTGVXAUSA-N 540.476 7.631 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1[N+](=O)[O-] 150562040 JSFKNCWQOKKNFV-PGUFJCEWSA-N 869.558 9.303 5 1 KKBF O=C(Nc1cccc([N+](=O)[O-])c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc([N+](=O)[O-])c1 169312905 GLHWKXMQIJXHKP-UHFFFAOYSA-N 593.512 5.769 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255208602 DYUUPIKEWLHQGQ-GFULVEEHSA-N 584.885 9.615 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(C(c3c[nH]c4ccc(Cl)cc34)c3c[nH]c4ccc(Cl)cc34)cc2)cc1 261182453 WJKCYRJZKREBBJ-UHFFFAOYSA-N 586.504 8.853 5 1 KKBF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586939527 VQVHFURYQHJNAZ-GDLZYMKVSA-N 618.067 6.174 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(Sc3ccccc3)cc2[nH]1 586948064 DGPYPJRFECLQHG-UHFFFAOYSA-N 516.604 6.399 5 1 KKBF CC(C)Cn1c(SCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964616 AJGIPCUDFUMKFG-UHFFFAOYSA-N 556.273 6.747 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccc(Cl)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587049700 KTWDFMDDYZHBRZ-VZUCSPMQSA-N 531.016 5.295 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587055522 LHDKJXOYJCNPTD-RUZDIDTESA-N 528.439 7.741 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1 587575902 LGURCZZDYNDVDB-RPLLCQBOSA-N 513.458 5.582 5 1 KKBF CCOC(=O)c1c([C@H]2CCCN2C(=O)OC(C)(C)C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620310 BMUSMFUNXTZCEV-LJQANCHMSA-N 588.639 5.134 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C)c(O)c(C)c3)c(N3CCCCC3)c2c1 587620950 KJYATLNMJQIBSJ-UHFFFAOYSA-N 550.637 5.865 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587692358 KILFLOMQGCDUMT-RZFZLAGVSA-N 533.781 5.763 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943253 SCXFWOAVAUUFAR-OMYHODLDSA-N 918.848 6.591 5 1 KKBF COc1ccc2c(c1)[C@](/C=C(\NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(C)C)CC2 962044309 MYYFBNWNRSZNAU-JKALPCAWSA-N 519.446 5.085 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]3(C)Cc3ccc(Cl)cc3[N+](=O)[O-])c(O)c2C(=O)O1 962938381 VLIQLMCPIAFSRX-NRSNSELYSA-N 599.423 5.318 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(c3ccccc3CC[C@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963015580 UONCVCLEHVQWRZ-UBJFJLHQSA-N 626.496 7.508 5 1 KKBF Cc1ccc(Oc2ccc([C@@]3(C)c4cc(F)c(F)cc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])cc1 963039263 NDJXMGFQZSZQJR-RIEGYYRVSA-N 676.672 8.498 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963045072 XDQBINHSHLTFBB-LXANVCGNSA-N 701.476 8.245 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@@H]1c1cccc([N+](=O)[O-])c1)[C@@]1(CC(C)(C)C2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134861 DFTCXMOXVKBIQI-CXNHSUMOSA-N 654.720 5.319 5 1 KKBF Cc1cc([C@]2(CC(C)(C)C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1C(C)(C)C 963221490 XXUAZWMFQRAYCS-NBZAFUSHSA-N 765.816 8.128 5 1 KKBF CCOC(=O)c1cccc([C@@]2(c3cccc(I)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963222041 YKPZIOORRAXSFX-FRQQJOPASA-N 855.594 7.542 5 1 KKBF O=c1c2ccccc2c2ccc3c4c([N+](=O)[O-])cc5c6c(ccc(c7ccc1c2c73)c64)[C@@]1(NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21)c1ccccc1-5 963818252 SVELBVDUDHVTJC-XHIZWQFQSA-N 749.826 11.228 5 1 KKBF COc1ccccc1C(=O)Oc1c(Br)cc(Br)cc1CC(=O)Nc1ccccc1[N+](=O)[O-] 1772586878 FGDQUPUMPBUAMG-UHFFFAOYSA-N 564.186 5.529 5 1 KKBF O=C(O)COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)CC3)c1 1857543644 BWOBSVQQYPGBAT-UHFFFAOYSA-N 614.658 6.146 5 1 KKBF O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1 1857654374 NJTABYNJIIKALT-UHFFFAOYSA-N 565.032 5.948 5 1 KKBF CC1=CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21 1857751594 XPMISNAKTJCJKK-UHFFFAOYSA-N 528.420 5.910 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O 2356623379 GBFUJSDSAPGLBF-RIAWIPRUSA-N 600.884 8.467 5 1 KKBF CC(C=C=C1C(C)(C)CC[C@H](O)[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2[C@@H](C[C@@H](O)CC2(C)C)O1 2356640128 PVEQEACTAZYHGN-BRAVIWSQSA-N 586.857 8.328 5 1 KKBF Cc1c2c(c(C)c3c1[nH]c1ccccc13)[C@H]1Oc3ccc4[nH]c5c(C)c6ccncc6c(C)c5c4c3N1CC2 14717237 CJTKLUICMHIFCG-UUWRZZSWSA-N 508.625 8.191 5 1 KKBF biogenic CO[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@@H]1OC 26283209 HDNZNYXLRFEGAS-HEVIKAOCSA-N 580.814 5.082 5 1 KKBF Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)O)cc2)cc1[N+](=O)[O-] 28235931 LRLDBAWAMQJEFB-UHFFFAOYSA-N 555.741 7.686 5 1 KKBF COc1cc(N[C@@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ncccc2c1 49744984 GOMHHOJCGUAUPA-FQEVSTJZSA-N 563.054 6.737 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2-c2nc3ccccc3s2)cc1 82174019 IBRYIUFKMYPAKZ-UHFFFAOYSA-N 507.497 6.959 5 1 KKBF Cc1onc(C(=O)N2CCN([C@@H](c3ccc(Cl)cc3)c3ccc(OCCOCCOCCNC(=O)OC(C)(C)C)cc3)CC2)c1[N+](=O)[O-] 95872937 MHSLDSGUBGTTSH-PMERELPUSA-N 688.178 5.029 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 104325556 FUJUIJDWODESFL-UHFFFAOYSA-N 609.591 6.172 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175449 HJUVLMXEYZLPHU-ARMQZXDMSA-N 520.033 6.118 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165279991 MOZKIBRJBOUYEF-UHFFFAOYSA-N 861.437 7.828 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccccc2F)cc1[N+](=O)[O-] 165395100 XRBVTNUARSPHNE-UHFFFAOYSA-N 833.427 8.448 5 1 KKBF C[N+](C)(CCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318416 YAPOBQOQHCQUAD-UHFFFAOYSA-N 575.941 6.375 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)C 255287734 ZSLHSVCDHQRPAB-UWJSBZTGSA-N 582.957 13.033 5 1 KKBF COCCOCCOC[C@@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@H]%138)[C@]73C[N+]1(C)C 299811767 PPWDJZIJJBUFKQ-ZPVPSPFNSA-N 930.998 14.445 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586922839 LPRXMWZQCIHRCO-GDLZYMKVSA-N 614.551 6.385 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587181331 YEWRGIZLHLMTIE-AREMUKBSSA-N 790.327 7.348 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(CO)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587491861 WJUCHGCMAVBIFC-VQJSHJPSSA-N 696.664 6.756 5 1 KKBF Cc1c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587545862 PUPUWFIUSHOJDD-SETSBSEESA-N 554.942 6.449 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(-c3nc4ccccc4n3C(F)F)c2c1 587620284 UECBZPFNNXZPMI-UHFFFAOYSA-N 679.658 6.990 5 1 KKBF CSc1ccc([C@]2(CCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1 963216980 CTLSHFUKWVTWHF-JADSYQMUSA-N 734.139 6.953 5 1 KKBF COc1cc([C@@H]2c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)ccc1OCc1ccccc1[N+](=O)[O-] 963579202 HFFBZIAGCWGMTN-JGCGQSQUSA-N 656.617 6.943 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](C)C[C@]2(C)O1 2356286239 CLGFMDWNSYMFRK-FDSAZVBESA-N 598.912 9.994 5 1 KKBF CCCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 2356316433 KDFFQLYROXGQFM-PABNZKBVSA-N 927.061 6.187 5 1 KKBF CN1C(=CC=C2CCCC(C=C[C@@H]3N(C)c4ccc([N+](=O)[O-])cc4C3(C)C)=C2Cl)C(C)(C)c2cc([N+](=O)[O-])ccc21 2356828992 OUGGIVFEOZGEEO-NDEPHWFRSA-N 575.109 8.070 5 1 KKBF COc1cc(NP(=O)(Oc2ccccc2)Oc2ccccc2)ccc1Nc1c2ccccc2nc2c1[nH]c1ccccc12 1862777 KOUXEZNGSRQALN-UHFFFAOYSA-N 586.588 9.300 5 1 KKBF C[N+](C)(CCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 59720751 QDKMSBPPSWDNNE-UHFFFAOYSA-N 542.042 5.521 5 1 KKBF O=c1c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCOCCN6CCCCC6)c(=O)c6cc(N7CCCCC7)c(c7ccc(c(=O)n1CCOCCN1CCCCC1)c2c37)c4c56 150553698 YTDSFBWAZHXQMO-UHFFFAOYSA-N 867.104 6.949 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@H]%11[C@H]7%10)[C@H]%12[C@@H]9%16)c48 169354287 RBQIUJLLUISZIU-BERSBYMKSA-N 796.823 14.225 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 211265348 NACVVPTYWKYBMV-APGVRMINSA-N 765.241 5.610 5 1 KKBF O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3o2)cs1 473086102 GYPCSABGLCTXBJ-UHFFFAOYSA-N 506.281 5.713 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1C=O 586967944 JYHXPCMMQPNORP-UHFFFAOYSA-N 520.796 5.545 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587055961 RQLFMKSNUAUDHC-INIZCTEOSA-N 535.704 5.913 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc12 587109890 PYNBLUVEYBGBLQ-UHFFFAOYSA-N 546.221 7.731 5 1 KKBF COc1cc(F)ccc1-c1cccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587159223 NHHWCJRENTUSNQ-UHFFFAOYSA-N 586.575 7.250 5 1 KKBF COc1cccc(-c2cc(-c3cc(C(=O)C(Cl)(Cl)Cl)[nH]c3[N+](=O)[O-])nc3c2oc2ccccc23)c1 587356866 ARZNPTRQSSDVIK-UHFFFAOYSA-N 530.751 7.113 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587575735 KYWUENKFFXMKFR-LITSAYRRSA-N 527.485 5.274 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H](c3ccc(Cl)cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c2c1 587618068 NGZPNVHOPSMQRP-WDYNHAJCSA-N 646.077 6.397 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2c1 587619235 DDQFSOUICBDUHN-UHFFFAOYSA-N 548.499 5.465 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587748519 VKPRHDAVIDJCJB-MQNRADLISA-N 507.363 5.973 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](Oc5ccc(O)n5-c5cccc(Br)c5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C 587937295 PKAGSPKKJRVZPE-ZENIGOIESA-N 667.729 10.642 5 1 KKBF Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222661 ZSUQRQWUVZPWNH-DITALETJSA-N 758.571 7.727 5 1 KKBF CC[C@@H](C)COc1cc([N+](=O)[O-])c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1OC 963419588 UKSZHJUEETVXPD-GSUIZLOBSA-N 557.603 5.751 5 1 KKBF COc1c(OC[C@H](O)CNC2CCCCCCC2)cc2oc3cc(OC[C@@H](O)CNC4CCCCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772598622 QRPSIFDFRNQUAM-OIDHKYIRSA-N 777.056 8.562 5 1 KKBF C[C@H](CCC(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857610073 SRPLWICLYUDSRR-ONPKBQLTSA-N 511.703 7.074 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N@+]13CCc4cc(OC)c(OC)cc4[C@H]1c1cc(OC)c(OC)cc1CC3)CC2 1857621960 USOIDTVWAAUCBV-DXZZSUOLSA-N 975.573 7.758 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 6041072 MSCQURKGRFNAES-RQOYOAKWSA-N 605.694 6.529 5 1 KKBF COc1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1OCCCCCOc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1OC 29043785 FOBJJWDTDGJNKX-UHFFFAOYSA-N 638.637 7.235 5 1 KKBF CC1=C(C(=O)OCCc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2C(F)(F)F)C(C(=O)OC(C)C)=C(C)N1 73313254 GSEUCWFCVYVUCS-XMMPIXPASA-N 532.515 5.586 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556864 BPBWECRGAITUAO-RPHNJZPISA-O 726.997 10.348 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558503 HZGAVPNEGHQJID-UNBCHYIMSA-O 781.089 11.684 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85999950 YNNRPBRNWWIQPQ-GMJBAWPWSA-N 600.884 8.970 5 1 KKBF in-vitro CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 95584634 LSMKKPIZHISRAC-PGUFJCEWSA-N 837.472 8.753 5 1 KKBF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 104323449 MUKZAXUEFDSOPE-GCJKJVERSA-N 589.601 5.370 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 150564538 AGNLISHIUKMJPX-NHZIYRRHSA-O 803.183 13.519 5 1 KKBF CCCCCC[C@@H](C)CCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 150595213 RUDBJYGESDFYQH-DHNONYKGSA-O 769.166 12.004 5 1 KKBF CO[C@H]1CC(=O)C[C@@]23C4=C5Cc6c7c5c5c8c9c%10c%11c%12c(c2c2c%13c%14c%15c%16c%17c%18c%19c%20c(c6c6c%20c%20c%18c%18c%21c%17c%14c%14c(c%12%13)c%11c%11c9c9c%12c8c7c6c%12c%20c%18c9c%11c%14%21)=C6C[C@@]13[C@@H]([C@H]2%15)[C@@]61CC(=O)C[C@@H](OC)[C@]%16%191)[C@H]4[C@@H]5%10 169357184 OEFCVEKORVVPTM-ONJMTARRSA-N 928.958 13.832 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627330 KPVUPLKIAKKCDB-BUGZYDJQSA-O 797.132 12.298 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)/C6=C\C)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C 238749233 JCXQFRPDDOJVIT-BJGDHVBRSA-N 797.053 11.864 5 1 KKBF CCCCCCn1c(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(c-2n3)c1=O)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5CC)[C@]1(C)C4=CC=C(C(=O)OC)[C@H]1C(=O)OC 253683092 FDAMJIJYCHKVAL-AXLYOLKXSA-N 803.957 7.223 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912124 UMLZPAVZQXMZKJ-FYKYTXFUSA-N 638.765 5.057 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)nc3ccc(O)c1c23 586988146 ZZKWOTYFUVDOMS-MUAVYFROSA-N 556.530 5.804 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587575734 KYWUENKFFXMKFR-GGXMVOPNSA-N 527.485 5.274 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H](c3ccc(Cl)cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c2c1 587618065 NGZPNVHOPSMQRP-URLMMPGGSA-N 646.077 6.397 5 1 KKBF CCOC(=O)Cc1c(-c2ccccc2Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620145 XXAKJQALNBLBKI-UHFFFAOYSA-N 588.436 5.421 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@H]2Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 587937249 ONLCEWVYECEZGO-PLCVLOAMSA-N 920.774 8.054 5 1 KKBF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@]1(CCC[C@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962703283 FZKXOAKXZUJSMR-XYQOHPTNSA-N 524.589 5.623 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(-c3ccsc3)cs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240576 QWUAQZZFDHWONN-LITSAYRRSA-N 669.693 7.348 5 1 KKBF Nc1c(S(=O)(=O)O)ccc2c1[C@]1(c3ccccc3C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240693 RSTYNLXOBIHAPZ-SNFDCCKOSA-N 778.708 5.134 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356597154 WEELHWARVOLEJX-ADNHOPRCSA-N 717.044 9.957 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356627639 QSAWSYZDZFHUNP-ADNHOPRCSA-N 715.028 9.733 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356706318 BPCKQDCXXYKQHY-RGULYWFUSA-N 568.886 10.714 5 1 KKBF CCC(=O)N(C)[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356802287 SBDLCACXMABFME-AAVFBULHSA-N 522.605 5.003 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356834091 JZJGPIHZAQJIQQ-YMWCFCAMSA-N 845.226 13.969 5 1 KKBF CCN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28638183 AQUIPSLQYBGNRM-JYJFGUJBSA-N 683.765 7.055 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 42806428 ZSEJXTAMGBZDEG-UHFFFAOYSA-P 646.828 7.688 5 1 KKBF CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 49792459 XYHYWMDSXZCEJI-OHTHYCLXSA-N 648.723 5.045 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149052 SFQZPUQKWVEHAP-WOJBJXKFSA-N 503.603 5.366 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82178487 KYIXWYNCQCUVQU-UHFFFAOYSA-N 692.730 5.900 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85560613 RIDIYDAFPMEWTP-AFNUAFPGSA-O 807.127 12.240 5 1 KKBF endogenous,in-man O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103205186 KOPQALNTXOWKLY-LRUGRNCASA-N 552.568 6.130 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961871 VYFRDERSSSOCQA-MHZLTWQESA-N 615.781 5.531 5 1 KKBF NC(=O)[C@@H]1CCCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 105190881 WQNKGYGYHZMHNR-MRXNPFEDSA-N 555.447 5.851 5 1 KKBF CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1 150571861 UOVYXHFKBWJZCF-RRHRGVEJSA-N 950.628 10.842 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(OC)c1 164099445 YUEXCMZLJDSOSE-UHFFFAOYSA-N 669.687 6.511 5 1 KKBF C[N+]1(C)C[C@]23C4=C5C6=C7[C@@H]8C9=c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c4c4c2c2c%24c%25c(c%10c(c%11%15)c%10c%16c%19c(c%25%10)c%10c%20c%23c4c%24%10)[C@H]2[C@@H]9[C@@]73C1)[C@H]1C%22=C2c3c(c6c(c-%13c3[C@@H]([C@H]%14%17)[C@@]23C[N+](C)(C)C[C@@]%21%183)[C@H]%128)[C@@H]51 169352153 FZJKQOLMUSCAPT-DPGLCEDLSA-N 872.986 11.690 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169355810 UEFHFKKWYKVLDC-GIENHHOESA-N 941.088 6.433 5 1 KKBF in-man C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCCCCCC[C@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@@H]5[C@@H]4[C@@H]3[C@H]12)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627571 GPVBVKBPQZBYIE-MIWZDZAOSA-O 773.113 10.012 5 1 KKBF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253659102 IBSRUZNQVVJFNR-AABPOWDRSA-N 533.668 5.848 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(Br)c(F)c2[nH]1 586948128 FAEYGACKZRRQRZ-UHFFFAOYSA-N 505.325 5.149 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059222 VEQCNVISKFVAQF-XZOQPEGZSA-N 522.392 6.445 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Br)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587142659 JSTDEBRUAQJZRE-UHFFFAOYSA-N 545.320 6.414 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587200474 JSYFJYBRQZUFBB-MFERNQICSA-N 782.944 11.290 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)c(C)c3)c(C)c2c1 587617253 JKVDZYBPLMZTBW-UHFFFAOYSA-N 530.400 5.932 5 1 KKBF Cc1ccc(Oc2c([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745254 HBKYLOWGEOGHTC-SGANQWHYSA-N 524.390 6.712 5 1 KKBF Cn1cc([N+](=O)[O-])cc1[C@@]1(C(Cl)(Cl)Cl)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962478725 XUOGTKIWYIXERN-VAVYLYDRSA-N 641.895 6.203 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc(Cl)c([N+](=O)[O-])c3)Nc3ccccc3N2)[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962949596 CPKSSFNBAFUWFR-DITALETJSA-N 639.118 8.467 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2cccc([N+](=O)[O-])c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963066312 DCFVQNDJICFWNA-OMGUWONKSA-N 863.816 9.217 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079399 KMBJOJDFIRDTGR-DQMMNQMOSA-N 856.777 9.220 5 1 KKBF NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc3cc4ccccc4cc3c2=O)cc1 1857636499 RCAPTXCVXVNKPS-UHFFFAOYSA-N 619.939 5.877 5 1 KKBF CC(=O)OCC(=CC(=O)O)CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)[C@H](C)CC(=O)CC1(C)C 2356392911 SSYNBGOGEBNNKP-SYBRLPANSA-N 536.709 6.771 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)CO 2356616011 PJEBCMWOHPBCLB-KESADLGGSA-N 584.885 9.376 5 1 KKBF CC[C@H](C)[C@H](N)C(=O)CC[C@@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O 2356808044 YJWKFFNNXGHIFB-IKLMYUCLSA-N 595.788 7.293 5 1 KKBF O=C(NCCc1ccccc1F)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081507 PXEBQLVVQZIQEW-GMAHTHKFSA-N 502.329 5.491 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 42889284 UTICLAYXRSAGMN-IBGZPJMESA-N 539.533 5.339 5 1 KKBF CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(Cl)cc1 71316024 VTKPMRAAPGXYIV-KRWDZBQOSA-N 524.679 6.230 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 85965468 DJOWTWWHMWQATC-CJSUVWTDSA-N 602.900 8.713 5 1 KKBF in-man CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 95619566 QWVMSYBGKWZIIE-SENYPNPYSA-N 552.887 11.673 5 1 KKBF endogenous,in-man COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3[N+](=O)[O-])C2)cc1 96934189 WCVXOFIOFSWNJN-MHZLTWQESA-N 526.980 6.865 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCCN2CCCC2=O)c([N+](=O)[O-])cc1OC 104323264 MEAXUKQZAIRJTG-UHFFFAOYSA-N 630.654 5.264 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175820 UZGAGGIOHQQGJI-DWEPYNOVSA-N 534.060 6.160 5 1 KKBF COC(=O)CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(CCC(=O)OC)=C4C)c(CCC(=O)OC)c3C 155248897 RKGGYZGVLDHHRR-UHFFFAOYSA-N 768.864 6.318 5 1 KKBF C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 169356333 XNLNOPNZZFRERA-UYQMJICLSA-N 867.150 10.003 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C\C=C/C=C(C)/C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238785872 OENHQHLEOONYIE-WNQWYXBBSA-N 536.888 12.606 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 261497993 QWVMSYBGKWZIIE-NNUZQMKKSA-N 552.887 11.673 5 1 KKBF endogenous,in-man Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 586933560 QKUATTLXBLTVHJ-MUUNZHRXSA-N 746.644 6.405 5 1 KKBF COc1cc(/C=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Cl)c1OCC(C)C 587046721 KPPTVBXLEMCNJB-WTKPLQERSA-N 611.050 7.712 5 1 KKBF CC(C)Oc1cc2nc([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587053763 GRSVUVVNVRDTCO-IBGZPJMESA-N 509.788 5.801 5 1 KKBF CCCCN(Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193597 CQOZYAGZFIEIMY-UHFFFAOYSA-N 504.974 6.676 5 1 KKBF O=C(O)c1cc2[nH]c(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587269749 NZOOFPDJJKQSKO-UHFFFAOYSA-N 604.575 5.773 5 1 KKBF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587531326 YRRPXFXZFUZDHF-YACUFSJGSA-N 628.727 10.610 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(Br)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587670838 SOZAYRXUWLUPDO-UHFFFAOYSA-N 510.344 5.521 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680528 OQNLBWGHMUKKMX-WHEQGISXSA-N 520.196 6.085 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587752290 QOINGWWMIHEXIA-WWOZWPLTSA-N 606.496 5.100 5 1 KKBF CCCCC1=c2ccc(o2)=C(CCCC)c2ccc(o2)C(CCCC)=c2ccc(o2)=C(CCCC)c2ccc1o2 605803429 RSEBWCZUYUYDRW-UHFFFAOYSA-N 540.744 7.929 5 1 KKBF biogenic COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1cccc(Br)c1)C1=C(COC1=O)N3 1772575631 KMTWSDHQZKVJTF-VWLOTQADSA-N 562.416 6.158 5 1 KKBF COc1cc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 1857645169 LHNBYDZGUNHWGH-LMSSTIIKSA-N 583.622 6.433 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc3c(=Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)nc[nH]c3s2)cc1 1857655094 WNHQCWAESJEZCW-UHFFFAOYSA-N 506.946 6.804 5 1 KKBF CC[C@H](C)[C@@H](N)C(=O)CC[C@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O 2356808046 YJWKFFNNXGHIFB-ZXEDCLLOSA-N 595.788 7.293 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2479936 VKJORANFIYGKQG-UHFFFAOYSA-N 544.322 6.064 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4055458 KJVJUYUGLSWNSA-ISKFKSNPSA-N 574.815 5.436 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCN2CCOCC2)cc1 27638726 ZFOUAQOOTXQLMB-MHTZHOPKSA-N 544.486 6.414 5 1 KKBF c1ccc2c(c1)cc(CNCCCN1CCN(CCCNCc3cc4ccccc4c4ccccc34)CC1)c1ccccc12 49626895 DFSXPENFBAFJAW-UHFFFAOYSA-N 580.820 7.577 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC 49932875 ZWGYIQCSZDFZQV-UHFFFAOYSA-N 781.224 10.272 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccccc1Cl 103212691 LYSLRZUCYORLKH-MUUNZHRXSA-N 572.024 7.221 5 1 KKBF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150549012 DUTHHZUJFXVHNS-SVWSIEHRSA-N 971.102 5.737 5 1 KKBF COC(=O)[C@H](CO)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 150550125 ZEIDQLFSKVITQT-DXQCBLCSSA-N 849.944 9.613 5 1 KKBF COc1cccc(CNC(=O)[C@@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC 163552198 KBIYKOOURVMIBY-AREMUKBSSA-N 661.737 5.247 5 1 KKBF CCOC(=O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O 169307557 CUTWNDVRILCSEB-UHFFFAOYSA-N 503.480 6.018 5 1 KKBF CCCC[C@H](C)OC(=O)[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](C)CCCC)NC(=O)OCc1ccccc1 169359505 KVAYGODBHUQGIV-WAWARTBOSA-N 775.878 5.515 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)OCC)[C@@H]3C 238765431 UKYVLSVBMYBYJM-SDHKEVEOSA-N 606.723 7.510 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cc4c(cc3Br)OCO4)n2)cc1 473089773 LVSOEFZXQRFMPI-LJQANCHMSA-N 555.435 6.627 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587003699 SFTMGJJFCZOZCS-XVNBXDOJSA-N 594.263 7.780 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587179148 QYMYPEZBBKOVKJ-UHFFFAOYSA-N 512.023 5.524 5 1 KKBF O=C(O)c1cc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)ccc1F 587553492 BPKBNAOZPHUANZ-JYFHCDHNSA-N 501.422 5.508 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587579105 YQEVATRELPRDFT-PERLVZDISA-N 565.534 5.456 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3c(Cl)cccc3Cl)c2c1 587618019 MAMQOTWKPXXLNP-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)c(=O)c3ccccc23)c(O)c1 587663423 DUVWQAMOEAMGMP-UHFFFAOYSA-N 599.648 5.397 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)c(=O)c3ccccc23)c(O)c1 587664442 CKUBUPRCYSLELA-UHFFFAOYSA-N 589.008 5.098 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(N[C@H](C(=O)O)Cc2ccc(Oc5ccc(O)cc5)cc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 962931892 ZGEMOAOSVVBJSF-CNZWIBMUSA-N 847.969 9.278 5 1 KKBF COC(=O)c1ccc(-c2ccc([C@@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cc2)cc1[N+](=O)[O-] 962951642 FRBNCWVNFBHNST-VWLOTQADSA-N 526.511 5.808 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@H]3c3cc(C(F)(F)F)ccc3[N+](=O)[O-])c(O)c2C(=O)O1 962974068 SSPVPYYLKYSQSO-XENMCESMSA-N 604.921 5.315 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CSc2ncnc3sc4c(c23)CCCCC4)(c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212489 FPHSVASEEWNHSJ-VRNKUMEGSA-N 835.942 8.840 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CS(=O)(=O)Oc3ccc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225692 AYZFLBMDNIPJEF-UKJJDJLKSA-N 752.508 5.197 5 1 KKBF CC(=O)Nc1ccc([C@@]2(C)NCCc3ccc(O)cc32)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 963342780 SWSMQWHRLZLDSU-MGBGTMOVSA-N 616.621 5.802 5 1 KKBF CCCCC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1 1857615174 GMNWMTBJBPHHCW-UHFFFAOYSA-N 516.523 6.748 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356433301 GAAUKUIZPJJYDM-KXQOOQHDSA-N 582.913 11.368 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)C)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356752918 DPLWWCUUIYTESL-HLFYWILQSA-N 639.021 12.376 5 1 KKBF CN(CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 4080216 RHDMKIOWHGFJIY-ZCYQVOJMSA-N 527.408 5.636 5 1 KKBF Cc1ccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)cc1[N+](=O)[O-] 4156562 VFSAVMZIXGMXFF-UHFFFAOYSA-N 500.599 7.064 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4216972 BBQDTCHLPOHWAX-RRPNLBNLSA-N 543.617 5.002 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4294900 BXZLIQJQFNBGAI-SXOMAYOGSA-N 543.617 5.002 5 1 KKBF CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27183410 OQYQGAZMILYSTF-UHFFFAOYSA-N 638.696 6.790 5 1 KKBF CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 28759331 YMSCVVXGMWMEMM-MGBGTMOVSA-N 607.755 5.164 5 1 KKBF O=C(CCC(=O)N1CCCCC1)Nc1cc2c3ccccc3c(NC(=O)CCC(=O)N3CCCCC3)cc2c2ccccc12 64564887 AUESHWJMGDJMCF-UHFFFAOYSA-N 592.740 6.609 5 1 KKBF O=c1oc2c(Br)cccc2cc1-c1nc2ccccc2c2nc3c4nsnc4ccc3n12 66252396 IPHKZWCVXQGHJD-UHFFFAOYSA-N 500.337 5.576 5 1 KKBF CC(C)C[C@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O 72110435 OYKRHXHJPJWNMX-KOSHJBKYSA-N 548.640 5.379 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 82148420 YILUZCLPWZGITH-YNGFEMSNSA-N 529.641 5.516 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559266 YWGJPJMTUIQDNK-HTQQUFHWSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CCC1=C(C)c2cc3[nH]c(c(CCC(=O)OC)c3C)c3c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC 85772820 MAELISLNVHHKOS-JGCGQSQUSA-N 606.723 6.710 5 1 KKBF CNC(=O)c1c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)cn1C 150533839 ZIRYKEIWOXYRQB-DIPNUNPCSA-N 907.563 8.932 5 1 KKBF COC(=O)C1=C(C(=O)Nc2cccnc2Cl)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@@H]1c1ccc(OC)cc1OC 150610536 OCTDARMVCSNXNY-RUZDIDTESA-N 671.106 6.688 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 164064678 KOZHXTCNIPGZER-UHFFFAOYSA-N 672.783 5.583 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C\C=C/C=C/C=C/C=C/C=C\C=C/c1ccc(O)cc1 238750114 AOZBVYBGGHRXJX-DCITUGQRSA-N 650.944 11.962 5 1 KKBF CC[N@@+](C)(CCCCCCOCCCCCCCCOCCCCCC[N@+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 253636731 AZORUJDKIYXDQJ-CXNSMIOJSA-N 671.064 9.832 5 1 KKBF N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587080677 SKHZTWFDXGEYIV-HSZRJFAPSA-N 564.985 6.222 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587200512 LOGYXUSWKHFUFB-QLKFWGTOSA-N 784.920 10.080 5 1 KKBF COc1ccc2nc(C)c(Cc3c(C)[nH]c4c([N+](=O)[O-])cc(S(=O)(=O)Nc5ccccc5OC)cc34)c(Cl)c2c1 587617715 JFSMKTAAYWZFCV-UHFFFAOYSA-N 581.050 6.303 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] 587860165 QCPFOZGBITZGAV-UHFFFAOYSA-N 533.393 5.954 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 618011841 MNKGGUKXFHYTJT-ZKQQDYNZSA-N 611.739 7.319 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cc3ccccc3c3ccccc23)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471598 DULCKZOBPAGCTI-JHFNHSSYSA-N 732.877 9.796 5 1 KKBF CCC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963035723 IZNVPPNKJJFOJA-SJHOIFEDSA-N 633.047 7.831 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2cccc(F)c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963040967 OYBWMFOYJRKWFA-VSGBNLITSA-N 574.511 6.362 5 1 KKBF Cc1nc2sccn2c1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234005 LCPFCPFGJJNUIE-BNHRFMORSA-N 655.645 5.750 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 1857747225 BLROENUEVGQICH-HHHXNRCGSA-N 537.041 5.846 5 1 KKBF CC(C)=C[C@H](O)CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356440515 FOKMRTGUQDOQKW-UWXQCODUSA-N 568.886 10.714 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@@H](O)C1(C)C 2356707129 ZMWZXRUZZKSPPM-KYRXAFPESA-N 747.026 7.507 5 1 KKBF CC(C)(C)NC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(C[C@H]1CC[C@@H]([C@@H]2CC[C@H](CO)O2)O1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 96022972 RGJKNWAFVIEEHZ-KQLGDFJMSA-N 660.724 5.356 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154074 SBCAGRAEWJIQNQ-AHWVRZQESA-N 572.401 5.480 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc3ccccc3c2)c(C(=O)c2ccccc2)c1 27180287 SXRNCQHIJPEBPZ-DYTRJAOYSA-N 621.649 8.072 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCC[N+](C)(C)C)cc2)[C@H]1O 28526527 GPXCMNARDQFFEM-KKLWWLSJSA-N 633.916 5.518 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3cccs3)C2)cc1 73257589 VIKOCWSZFQYGNC-XMMPIXPASA-N 546.630 5.757 5 1 KKBF O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 84706310 LLZSMVQVUUBYPA-NRFANRHFSA-N 520.076 5.164 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2cccc([N+](=O)[O-])c2)nc14 95591328 GKTMJRYNOCXBBU-AWXAYHHUSA-N 550.725 6.515 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 96015518 VHZGGUTXBMEKQA-MWKRKZKXSA-O 867.267 14.249 5 1 KKBF in-vitro,metabolite COc1ccc(OC)c(-c2cnc(-c3cnc(N(C)CCc4ccc(OC)c(OC)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191115 FUULSVOMWLBFAR-UHFFFAOYSA-N 613.696 6.556 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3[nH]cc(CN4CCN(C)CC4)c23)cc1[N+](=O)[O-] 165282614 NZDHDWMLXSIJOW-UHFFFAOYSA-N 966.650 8.537 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627110 JMDPPRZTSAKSPB-DQOQQWJLSA-O 765.046 11.070 5 1 KKBF C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)C=c1[nH]c3c(c1C)C(O)=CC=3c1[nH]c(c(C)c1CCC(=O)NCCN)C=2 169727597 VYHOYXQWFJWIPE-UHFFFAOYSA-N 576.745 2.357 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@H](C2)N(CC2CC2)CC[C@]314 195367669 IBSRUZNQVVJFNR-FFPHRPBQSA-N 533.668 5.848 5 1 KKBF Cc1cc2[nH]c(C(Cc3ccccc3Br)Cc3ccccc3Br)nc2cc1[N+](=O)[O-] 586976261 NDTWZENMXIZOHE-UHFFFAOYSA-N 529.232 6.874 5 1 KKBF C[C@@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333326 NEYXHHOVDBZDOA-OFSOJUDTSA-N 531.511 6.518 5 1 KKBF Cc1c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587692296 KDVKZQSWMWUJBZ-RKNYENMMSA-N 556.819 6.566 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587696639 QGXHHUWNRAGHMH-RZFZLAGVSA-N 535.797 6.361 5 1 KKBF Nc1c([C@]2(c3ccc(Cl)cc3)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)oc2cc([N+](=O)[O-])ccc12 963207158 ZUNJEQTYVIATCO-MZNJEOGPSA-N 566.319 6.140 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240662 RMNHUASQZALPTD-PLGUFQJHSA-N 781.086 7.021 5 1 KKBF O=[N+]([O-])c1ccc(Cn2cc(COc3cnn(-c4ccc(F)cc4)c3-c3ccc(Cl)cc3)nn2)cc1 1857620093 MDKFYGILQNWTQG-UHFFFAOYSA-N 504.909 5.459 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(OC)c3c(O)c4c(O)cc(C)oc4cc3cc1=O)c(O)c1c(=O)cc(C)oc12 2356342742 FXSBCSVDVXVGNP-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4055852 QKFXCUUFXIPRIF-BDYUSTAISA-N 552.027 5.971 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080778 WROVKSGNTHSOTB-IFMALSPDSA-N 554.308 6.208 5 1 KKBF CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1 26940564 DVFKYWHYHAXGFK-KYJUHHDHSA-N 579.657 5.130 5 1 KKBF CC[N+]1(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)CCC2(CC1)NCCc1ccccc12 29325523 FLCSEULUIZGXOW-LUOMUOLQSA-N 663.754 7.945 5 1 KKBF O=[N+]([O-])c1cc2c(OCC[C@H]3CCCCN3)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(O)nc2cc1Cl 29415591 YLXXHAUECSGZRB-OAHLLOKOSA-N 563.882 7.118 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC[N+](C)(Cc2ccc3ccccc3c2)Cc2ccc3ccccc3c2)cc1 95558149 CCMKPZZOFUAWCG-WBCKFURZSA-O 723.894 7.960 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccc(Cl)cc1 103212683 SMEWSKSRZFYNCR-MUUNZHRXSA-N 572.024 7.221 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 140794133 HWEMHNXMYAJNGD-KCHLEUMXSA-N 526.936 6.936 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 150538421 ZDWOBDFRKWTVOJ-AMZMKEIMSA-O 680.029 7.190 5 1 KKBF C/C(=C\CO[C@H](COC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)CO[P@@](=O)(O)OCC[N+](C)(C)C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 150564555 KYCNMSJZRALPPU-FSCMUEQGSA-O 815.279 13.999 5 1 KKBF Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)[C@@](O)(C(F)(F)F)[C@@]4(O)C(F)(F)F)C=C3)c1 150619799 JYWNDZXJYUHEKV-PIYFIQLCSA-N 848.756 10.176 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1OC 587238686 LPQZLTFMSLDTBY-UHFFFAOYSA-N 550.571 6.825 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574286 DYWZXFPXZRSPQA-DITALETJSA-N 565.578 7.303 5 1 KKBF CCCc1c(-c2ccc(Br)c(C)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619881 VJLZJMFUGAQZRM-UHFFFAOYSA-N 558.454 6.576 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587842319 UFOYWOLYVSVNMJ-YMGMXPECSA-N 634.524 6.096 5 1 KKBF Cc1[nH]c2ccc([N+](=O)[O-])cc2c1[C@H]1c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962570262 KQBVKENPFCSHTG-MVSFAKPFSA-N 574.593 6.129 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676607 NIWPIRJPJGGPJH-MUUNZHRXSA-N 594.611 7.570 5 1 KKBF O=C(Oc1c(Cl)cc(Cl)cc1[C@@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21)c1ccccc1 963014712 JQRSZLWTMUIMBT-AJQTZOPKSA-N 634.519 7.450 5 1 KKBF Cn1ccnc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187095 LMEHTGOVOQWTMB-UVMMSNCQSA-N 625.037 6.127 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CSc2nnc(CN3c4ccccc4Sc4ccccc43)o2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216452 BTAHRRYQUIPJQV-BABHTTKWSA-N 906.955 9.691 5 1 KKBF Cc1cc(Cl)ccc1[C@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230193 WSMWCNJDLHXDMI-XYFQYJLHSA-N 698.006 7.237 5 1 KKBF CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 95568389 QKKYMBQXJHDZQF-MUUNZHRXSA-N 669.760 5.088 5 3 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080701 WPBRYODNGYXBSR-IRLDBZIGSA-N 554.308 6.208 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 29327324 BPUBHHAJFVYDJL-JDGMQSBCSA-O 663.710 7.082 5 1 KKBF COc1cc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC 49778167 LXAQZFGQLWDGHU-UHFFFAOYSA-N 704.830 11.349 5 1 KKBF O=C1c2cc(Cl)c(Cl)cc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126859 FSTCOGMLBKOPIX-SANMLTNESA-N 547.822 6.201 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148945 YZCPWAUJBVYSGY-OALUTQOASA-N 519.602 5.332 5 1 KKBF O=c1cc(COc2cccc(OCc3cc(=O)oc4c3ccc3ccccc34)c2)c2ccc3ccccc3c2o1 103201420 XQHPILCQJMIXDY-UHFFFAOYSA-N 526.544 7.364 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc5c(c4)OCO5)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190792 MFFLOSSBDOEHOI-UHFFFAOYSA-N 569.599 6.200 5 1 KKBF O=C(O)c1cccc([N+](=O)[O-])c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 150595871 VJYTUDMIRAZJIG-UHFFFAOYSA-N 880.892 6.295 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc(Cl)cc(Cl)c3)cc2[N+](=O)[O-])CC1 165364099 JDYJMJDGDGXGEE-UHFFFAOYSA-N 896.338 9.758 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@+]3(Cc4ccc5ccccc5c4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 253634900 VYFNVSCLXKFRFB-TXPNWVKYSA-N 869.166 10.368 5 1 KKBF [O-][N@+]12CCCCC=CCC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4C=CCCCC[N@+]4([O-])[C@@H]31)C2 253951935 WICBUBMWBCQGEG-NFVCOCNQSA-N 580.773 6.881 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)(C)C[C@H](O)C[C@@]1(C)O 255203604 CSPFTKVVQSYLRS-SDCDDBIKSA-N 602.900 8.558 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 299807678 GJZJMBWSUVESMY-RWBXLJKRSA-N 993.588 7.841 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C 299819020 NZCRJKRKKOLAOJ-FDIOORTESA-N 785.891 6.158 5 1 KKBF CC[N+]1(C)CCN(C(=O)[C@]23CC[C@@H](C(C)C)[C@@H]2[C@@H]2CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1 299886587 XKQSNFLKDFKDIT-FQOLXSASSA-N 567.923 7.602 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@H]3Sc4ccc(Cl)cc4NC3=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042897 OANRXDUVHKWBCB-AREMUKBSSA-N 584.009 6.154 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Br)c(Br)cc2[nH]1 587054417 KMMAOODLVAGLCN-INIZCTEOSA-N 530.604 5.777 5 1 KKBF O=C(O)c1cc2[nH]c(CC34C[C@@H]5C[C@H](C3)CC(n3ncc(Cl)c(Cl)c3=O)(C5)C4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587088331 XIRUKOASROFYAV-JOHRGSGUSA-N 683.548 7.247 5 1 KKBF Cc1cc2[nH]c(-c3c(I)nc(Br)c4nc(C(C)(C)C)oc34)nc2cc1[N+](=O)[O-] 587186323 HJGIRRCDMSQWQL-UHFFFAOYSA-N 556.158 5.647 5 1 KKBF COC(=O)c1c(-c2ccccc2Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618434 OQRFTKXKMSTZAD-UHFFFAOYSA-N 560.382 5.102 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)O2)C(C)(C)CCC1 936070133 GFPJSSAOISEBQL-SLKQGRMBSA-N 552.887 11.817 5 1 KKBF in-vitro CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12 962989266 OSSWBZSKCDEWND-HKBQPEDESA-N 634.085 6.750 5 1 KKBF O=C(O)C[C@@]1(Cc2ccccc2Nc2c(Cl)cccc2Cl)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963018854 LNUSCNZLKPQZPL-MLZZNZMKSA-N 677.588 7.797 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CCCCCCCCCC[C@H]2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963087695 BDSRLRNFPBAMGB-UIJXAYEMSA-N 616.802 8.745 5 1 KKBF O=[N+]([O-])c1cccc([C@]2(CCSc3ccc(Br)cc3)c3c(F)cccc3C[C@@H]3CCCN32)c1 963099684 JUXWJVCLFUNUFK-HFZDXXHNSA-N 527.459 6.943 5 1 KKBF Cc1ccc(C)c([C@]2(CCc3ccccc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963233708 KHSAKCWMYWDRQK-JYBRNLSSSA-N 727.770 8.271 5 1 KKBF O=C(CCN1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 1857556233 RXTQZAMNYXGQAX-UHFFFAOYSA-N 533.698 5.912 5 1 KKBF COc1ccc(C=CC=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1 2356762192 GPPDEBSQWRNLRZ-UHFFFAOYSA-N 705.036 13.124 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@@]2(OCC)c1ccc(Cl)cc1 28654206 ZPMOAAXFBGMSIP-DQEYMECFSA-N 546.432 6.789 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1 82135916 YUOWCSIXWBQNTI-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF O=C(c1ccccc1)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 82158401 KWYIAONPFWRGGF-GDLZYMKVSA-N 531.547 6.578 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c2c(c3c(c1O)c(=O)c1cccc(O)c1n3C)C=CC(C)(C)O2 85561967 GSUYTELQWICLMF-QFIPXVFZSA-N 565.622 6.500 5 1 KKBF endogenous,in-man O=C(N[C@@H](COCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104968402 SMYPNOWOXFZKMY-DEOSSOPVSA-N 537.638 5.547 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3OCc3csc(N)n3)cc2[N+](=O)[O-])CC1 165273747 NYABBLWESZVFFM-UHFFFAOYSA-N 863.507 7.277 5 1 KKBF COc1c(OCCCCn2ccnc2)cc2oc3cc(OCCCCn4ccnc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206896723 KTZHMNQHTUWXQW-UHFFFAOYSA-N 654.808 7.789 5 1 KKBF COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-] 299822203 NASLMGGEKNWEFE-UHFFFAOYSA-N 578.988 6.327 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586996629 OQDOPFPCUNNUIK-NRFANRHFSA-N 676.365 7.689 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012278 WZEBCTKAGHJSQF-ITHTXLDVSA-N 563.055 6.289 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257188 XUAPFYGXRWRGJJ-DHMWWSMLSA-N 840.940 5.600 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])nn3Cc3ccc(Cl)cc3)c(=O)c3ccccc23)c(O)c1 587666215 VPNXPBQRSREKSE-UHFFFAOYSA-N 573.009 5.110 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587712091 NVNDLACXNKFFIU-XFNZEKPQSA-N 543.311 5.231 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587726414 XGWJMTIWRFZHCP-SAHAZLINSA-N 509.734 6.705 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587745621 IAODBRGJESOLMJ-MRDQGFSESA-N 525.422 5.447 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc2c1oc(=O)c1ccccc12 587836807 BUQBSXDQAGIQAE-LPSGBRACSA-N 510.403 6.373 5 1 KKBF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 962647699 YGQAITDSNQIEGY-AVRDEDQJSA-N 527.282 5.691 5 1 KKBF CCOc1ccc(NCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)cc1 963862635 DCZLWIRTSUZHQU-ZORMNXRFSA-N 589.689 6.684 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356537660 ANVAOWXLWRTKGA-DIPNUNPCSA-N 536.888 12.462 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356556758 NYTQKXXVJXMQSW-PAQQJGQWSA-N 983.469 14.650 5 1 KKBF COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c([O])c4c5c(ccn4C)cc(OC)c(O)c5c3cc2OC)cc1OC 2356825297 ARSIRXCCZRZFMF-MHZLTWQESA-N 693.773 7.950 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCc2ccccc2F)cc1 774336 HPSKSFBPZPTDNL-UHFFFAOYSA-N 507.474 5.012 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 774494 FPLLEPSCNXNZBM-UHFFFAOYSA-N 537.956 5.569 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)ccc1OC 4154382 VYDXTYTYXKYGGQ-VPUSJEBWSA-N 553.999 5.115 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 38791453 VUODGUFFBSVRDR-XUIZAWPLSA-O 506.685 6.017 5 1 KKBF in-vitro CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 40421124 HVWKURWWDWCSTQ-GRKNLSHJSA-N 505.574 6.057 5 1 KKBF CC(C)c1cc(C(C)C)c(C(=O)OC[C@@]2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C(C)C)c1 40423075 NERKEKFDKIIBQK-WYYPYKJJSA-N 509.599 5.883 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccc(OCC)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163748 JHXKPRLLCJTSKA-UHFFFAOYSA-N 515.614 6.801 5 1 KKBF CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc(O[C@H]5c6c(cc(O)c7c(=O)c8cccc(O)c8oc67)O[C@@H]5C(C)(C)O)c(O)c4oc23)O1 85850697 PESVSEKBWYZQFT-HEVIKAOCSA-N 652.608 5.864 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCNC(=O)[C@@H](N)CCCCN)[C@@H](CCC(=O)OC)[C@@H]3C 95550288 SXTGGGBMEZFIFP-PYISFFCESA-N 794.998 5.774 5 1 KKBF Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1 95584857 JOUPJIRPSDQGAQ-UHFFFAOYSA-N 664.855 12.496 5 1 KKBF COc1ccccc1[C@@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 103209213 VWPKWMJBLKOELF-NDEPHWFRSA-N 567.605 6.576 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3ccccc3)c2cc1OC 105119401 KYRGLIMGEIONLY-UHFFFAOYSA-N 572.666 5.499 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)nn(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571879 RODPIIHYBNJXRE-PGUFJCEWSA-N 895.508 8.666 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164064980 DCNBTFNJIJSDJA-UHFFFAOYSA-N 666.701 6.542 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@H](O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238752760 UKRPXUNYGNXNOA-OGWYQNTMSA-N 608.739 7.059 5 1 KKBF COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-] 299840953 WZOUZPGXWHMMHZ-UHFFFAOYSA-N 541.406 5.889 5 1 KKBF CO[C@H]1C[C@@H](C)Cc2c3oc4cc(Br)ccc4nc-3cc(c2=O)NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O 299844168 GRRRVBFXHGBGOJ-DJHAEAORSA-N 698.611 5.516 5 1 KKBF COc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4ccco4)C[C@H]3c3c4ccccc4cc4ccccc34)cc2)cc1 473123251 UQPNRSLLJIXLGF-YTTGMZPUSA-N 616.699 7.461 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)cc5[nH]4)c3)cc2)c1 586881064 SZAJQYCXRGNUSH-UHFFFAOYSA-N 732.657 7.941 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)cc1 587001658 GPGNSODKPPBAFF-CLTKARDFSA-N 515.367 7.018 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587054703 LOGBGMSJCQOICH-LJAQVGFWSA-N 627.009 6.534 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(CCO)cc4[nH]3)c-2cc1F 587173053 SFCAYNSLHOTXMO-UHFFFAOYSA-N 724.768 7.531 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587842317 UFOYWOLYVSVNMJ-UULLZXFKSA-N 634.524 6.096 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@@H]2Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)(c2ccccc2)c2ccc(OC)cc2)cc1 587942852 CMNTYXOXCWQHRB-XFKJAIHHSA-N 952.791 8.502 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675016 GPYXRXAZMWKTKH-PMERELPUSA-N 610.560 7.137 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2ccccc21 963026104 WKZYIPILBKYJNT-JLAVJBMOSA-N 828.107 8.217 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@]2(CCc3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963085651 RFPXLPCVJZZEAN-PJKFIHJXSA-N 732.682 7.741 5 1 KKBF COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@]1(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)=Cc1[nH]c(c(C)c1C(C)=O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2 963176557 IOPLASYWKXQYRX-JJXMVLQZSA-N 874.357 4.810 5 1 KKBF COc1ccc([C@@H]2C[C@H]2[C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225771 BCEIMEMLBBRIFJ-ACYDPZLKSA-N 727.726 7.525 5 1 KKBF Cc1ccc([C@]2(c3cccc(I)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963226543 OOLKMLNOPQELPB-XPNCQOHCSA-N 811.585 7.982 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)[C@H](c3ccccc3)Oc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228505 SLIYCVZVMFXUAN-TWPXFUPZSA-N 713.655 6.415 5 1 KKBF Cc1ccc2c(Nc3nc(N4CCOCC4)ncc3[N+](=O)[O-])c(C(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1 1772597602 VUIHIXKLGNEFRD-UHFFFAOYSA-N 534.576 5.653 5 1 KKBF O=C(c1ccc(Cl)cc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)C[C@@H]1c1ccc(F)cc1 1857769765 FAEMCOFOBONSPJ-QZNUWAOFSA-N 828.351 12.042 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356595858 WBEFBIPYSADVHW-AFZRXKEVSA-N 624.815 5.657 5 1 KKBF COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC 26489234 UMJQWLUQLOBZJR-UHFFFAOYSA-N 583.660 6.299 5 1 KKBF C[C@@H]1CCCCN1CCC/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 27649753 ABZPBRVAFRXTLY-KXHAFNDUSA-N 501.678 7.039 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c34)OC2(C)C)cc1OC 44305210 UAOQTRSACPXSON-PIEYYRFKSA-N 595.648 5.700 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82148938 CJFOSOTUWKWPNY-IHJXWSBQSA-N 529.597 5.193 5 1 KKBF CC1=CC=CC(C)(C)[C@H]1CC/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO 86052716 KVKOPGJGOPHXFQ-CKTNFUTISA-N 568.886 10.405 5 1 KKBF COc1cc2nc(N3CCN(CCNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164018215 OMKIHVVZMLVROZ-UHFFFAOYSA-N 681.716 5.447 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1-c1ccccc1 165262892 BXLPJFGFQMYWKI-UHFFFAOYSA-N 872.444 9.654 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165343193 XEEJWLGOUMFZMO-UHFFFAOYSA-N 899.530 9.903 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 257565358 VIOJJXRZEGPFSJ-KORHPRDXSA-N 618.899 7.924 5 1 KKBF endogenous,in-man O=[N+]([O-])c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Sc1nc2ccccc2s1 587038405 SMHDBUSSZOVJBA-UHFFFAOYSA-N 506.572 6.995 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C(C)(C)C)cc3)c2c1 587617721 JITMCFPPGFEPCJ-UHFFFAOYSA-N 575.565 6.433 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587748264 SZZPDTVXNGIQGX-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748530 VLHILXOWOPYGKL-YHAMSUFESA-N 513.407 7.344 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C 936069803 OAIJSZIZWZSQBC-POGWVHIDSA-N 536.888 12.938 5 1 KKBF in-vitro COC(=O)C1=C(N)OC2=C([C@H]1c1cccc([N+](=O)[O-])c1)[C@@]1(CC(C)(C)C2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N 963134864 DFTCXMOXVKBIQI-HGGZLQRRSA-N 654.720 5.319 5 1 KKBF Cc1cc(C)c([C@@]2(C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 963217186 OYIVACJKNYAKPY-UXCMTWRGSA-N 667.627 5.722 5 1 KKBF C[C@@H]1Oc2c(cc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c3c2C=CC(C)(C)O3)C(=O)[C@H]1C 1772620344 HUGQUVDSKHWMGA-STQMWFEESA-N 506.540 5.150 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Br)Nc1ccccc1[N+](=O)[O-] 1772636156 UTEAUDRSNXSTOH-UHFFFAOYSA-N 613.056 6.283 5 1 KKBF CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C 29239361 OKBOSVKRKIHTKC-XMMPIXPASA-N 687.745 5.004 5 1 KKBF CCN(CC)C(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)N(CC)CC 43491052 NSKNKKIEQJZSHY-FIRIVFDPSA-N 603.716 6.391 5 1 KKBF COc1cc2c3c(c(-c4c5c6c(cc7c(c6c6ccccc46)OCO7)CCN5)c4ccccc4c3c1OC)NCC2 44304977 RUQINKCOJMAFCG-UHFFFAOYSA-N 540.619 7.648 5 1 KKBF biogenic CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556874 GQQJQXMNOAGLTM-FFXQNCORSA-O 724.981 10.124 5 1 KKBF endogenous,in-man CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85560907 GBBDHTAZWKPUEJ-QHAHKUQMSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563411 TTZJZSVMAQEASX-LJQWYBBDSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CCC1=C(C)c2cc3[nH]c(cc4nc(c(C(=O)OC)c5[nH]c(cc1n2)c(C)c5C(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 95608107 HJDJUZADTSPBMD-OFGIETDASA-N 764.832 6.387 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100781355 YLUSVJDFTAATNS-AIWSUXKESA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 100781553 QOXCNWZDKKXAOL-XARROUDLSA-N 636.914 6.879 5 1 KKBF endogenous,in-man COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])c(OC)c1 103286206 JZZFZRDYRSUWCU-UUWRZZSWSA-N 638.765 5.600 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@@H]3[C@@H](OC)C=C[C@@H]4[C@H]2C6)cc1OC 150538811 PHTSSJIUGXZGBZ-RTGOXEIASA-N 869.153 8.355 5 1 KKBF Nc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165361964 RVGVURSFDHZITP-UHFFFAOYSA-N 811.361 7.569 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3OCc3csc(NC(=O)OC(C)(C)C)n3)cc2[N+](=O)[O-])CC1 165404147 AZNCTMKOBYCDDL-UHFFFAOYSA-N 963.624 9.041 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1OC(=O)C(Br)=C1Sc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 169296147 RIUKCSSXNKJEPF-SGYVTOJHSA-N 554.488 6.172 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 169301203 LKNFDSRIORPFMJ-SPURGIKDSA-N 563.661 6.835 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238754977 FXEQZWHMONOEMA-AZGGZKHASA-N 887.219 13.068 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1)Cc1ccccc1 253643382 CIZMEDUDJZCVBY-QWKHHPMFSA-N 665.064 8.698 5 1 KKBF COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc([N+](=O)[O-])cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCCC1 299834080 BDWLSOWBZGBBLP-UHFFFAOYSA-N 718.742 7.289 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(-c4ccccc4O)nc4c(Cl)cccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587082644 TYPFIZPMAYVPOQ-UHFFFAOYSA-N 626.024 8.086 5 1 KKBF O=C(O)c1cc2nc(-c3cccnc3S(=O)(=O)C(F)(F)F)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587127381 RVWCTNSEHHFSQT-UHFFFAOYSA-N 581.484 5.200 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1 587542042 HVTLUQFKYYTSEY-NAKRPHOHSA-N 501.922 6.476 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\c2c(C)ccc(C)c2C)C(C)(C)CCC1 936069864 NMMZEYGYFYIADS-BFFWPTHJSA-N 532.856 12.162 5 1 KKBF in-vitro O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)(c3ccccn3)N12 962661395 HXGWPYKLEHJEFR-FIRIVFDPSA-N 563.639 5.475 5 1 KKBF COc1ccc2c(c1)CC[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@]21c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962703393 CMVJSLJGTYKVPD-UARNVBAXSA-N 758.822 7.694 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)c4c(ccc(F)c4F)C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)cccc1[N+](=O)[O-] 963042297 RILSVRBNQPCYFN-IKCXEYKWSA-N 703.698 7.958 5 1 KKBF Cc1cc([C@]2(c3ccccc3Br)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F 963219005 GNTMMQBRFMIAGA-YAYIQTBWSA-N 768.548 7.971 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](COc2ccccc2[N+](=O)[O-])(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369645 XRUKOCVINZBOBJ-HMIRPBQQSA-N 656.691 6.972 5 1 KKBF CC(=O)O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(C)(C)OC(C)=O 2356607426 URFNYMOYBWPEEF-HUESYALOSA-N 652.960 11.855 5 1 KKBF CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C 2356687628 VKICVXOZINUTEB-UHFFFAOYSA-N 532.856 12.490 5 1 KKBF COC(=O)c1c(C)nc(C)c(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1ccc([N+](=O)[O-])cc1 27197813 BXERZGFRIILESM-UHFFFAOYSA-N 607.707 6.689 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198160 PCXLDCNMJDKGQU-VPSLOSQYSA-N 541.677 7.334 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150340144 ZQLDXCSTJFLRPY-YGUNZTKQSA-N 993.588 7.841 5 1 KKBF in-man CC1=CC[C@@H](C/C=C(\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C\[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C 255224266 KWQSNBIMGYXQMU-JSDSNPGKSA-N 867.265 11.250 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CC[C@@H]2CCCN3CCCC[C@H]23)cc1 299838377 QGSQQXRDJMSVIF-SURLOUDSSA-N 527.716 7.429 5 1 KKBF O=C(c1ccc(OCCN2CCOCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299857859 DEJONHSBCOJCNX-YCNHBXJWSA-N 618.690 5.081 5 1 KKBF COc1cc(N[C@@H](C)CCCN=c2nc(-c3ccc([N+](=O)[O-])cc3)c(C(=O)OC(C)C)c(C)[nH]2)c2ncccc2c1 473112556 FIQRCPXERNVYRR-IBGZPJMESA-N 558.639 5.597 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587046783 MCACENMSDYUEFC-QFIPXVFZSA-N 636.330 7.928 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058259 RCPUITDGRDEVQE-VWNXMTODSA-N 522.392 6.445 5 1 KKBF CCCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620157 QMNMNCDQSNDASG-UHFFFAOYSA-N 549.527 6.404 5 1 KKBF COc1ccccc1[C@]1(C)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587930840 PYSMYNHDHXPDSU-UDNBHOFDSA-N 532.552 6.299 5 1 KKBF COc1ccc([C@@]2(CSc3nnc4n3CCCN4C(=O)c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962573247 NCYZHNFGXDEKDA-VTLMBFNKSA-N 644.754 5.175 5 1 KKBF Cc1c([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 962623338 CTLZHUNNZYUUDJ-QXNWPYRLSA-N 532.600 5.816 5 1 KKBF CSc1ccccc1[C@@]1(c2ccc(CN3CCSCC3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963031128 WFKWEXBQEXEMEB-IOPIWRGFSA-N 682.915 7.397 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](/C=C(\NNc2ncccc2[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213211 GPKKJSLSGIXNCT-KBIUMVELSA-N 819.584 6.593 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](c2ccc([N+](=O)[O-])cc2)(c2cccs2)N1C(C)=O 963330310 WOUFRMVWGJLSBN-OGLWZABDSA-N 786.841 5.752 5 1 KKBF O=C(O[C@@H]1C[N+]2(CCCc3cccc(C(F)(F)F)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857542408 FUJQRNJQWOFZAU-ILPZACCBSA-N 524.603 5.726 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356688169 QOPRSMDTRDMBNK-LFGICVIVSA-N 568.886 10.547 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356702525 HZZSQEYTDMZTNV-UHFFFAOYSA-N 586.945 11.982 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207514 BMTGQHFGCNGETA-GGAORHGYSA-N 502.329 5.491 5 1 KKBF CC[n+]1c2ccnc(NCCCNCCCNc3nccc4c3c(C)c3c5cc(OC)ccc5[nH]c3[n+]4CC)c2c(C)c2c3cc(OC)ccc3[nH]c21 28878653 GQVZBKOSTKWIJR-UHFFFAOYSA-P 711.915 7.195 5 1 KKBF Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 98085710 XRIZCMOTRZKCIR-LJAQVGFWSA-N 529.556 5.594 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 105164840 IMDMXACJNHKYMZ-UHFFFAOYSA-N 541.608 5.732 5 1 KKBF COc1cc2oc3cc4c(c(O)c3c(=O)c2c(C/C=C(\C)CCC=C(C)C)c1OC)C[C@@H](C(C)(C)O)O4 139684241 WHIKMGMWUDUCSR-OBZJUVQRSA-N 508.611 5.979 5 1 KKBF CC(C)N(CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21)C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150553686 MAWBAERKPHLBIA-UHFFFAOYSA-N 901.765 7.673 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](COC[C@H](C[N+](C)(C)C)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 150595202 PTUFUUIZCRSNJA-RVPOZSAHSA-O 813.238 12.604 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)cc(Br)c2c2ccccc12 169337995 QGGDCEFESMIKGN-QHCPKHFHSA-N 507.310 7.454 5 1 KKBF CC1=C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](OC(=O)CCC(=O)O)CC1(C)C 169356530 LTPLHBXCAPCQEY-FOOXBQNCSA-N 769.032 11.235 5 1 KKBF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cc7nc8ccccc8nc7cc6[nH]5)cc4)nc(O)c23)C1 587037781 IRFLFRABFFZLIP-MRXNPFEDSA-N 528.641 7.219 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccccc4[nH]3)c-2cc1F 587172263 FAJYGLWUBXUPSJ-UHFFFAOYSA-N 680.715 7.996 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c2o1 587186915 ZVQJDKSHBVTDGK-UHFFFAOYSA-N 599.230 6.527 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587265202 UWKLUHIIZBKEAH-SECBINFHSA-N 502.243 5.604 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)CC1 587341273 YKMRIYAJYFYXAF-JOMNFKBKSA-N 577.609 5.771 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)nc4c(Cl)cccc4c3Cl)c2c1 587618855 XKHHNFGUSZVCRG-UHFFFAOYSA-N 585.469 6.948 5 1 KKBF CC(C)(C)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 587649731 YIJZHBHKSGUIOY-UHFFFAOYSA-N 587.764 8.231 5 1 KKBF O=C(c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587654163 OYZGLDFVTNQMFC-UHFFFAOYSA-N 537.862 5.764 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587745938 IMUXUOURAZFLML-NPMABZOXSA-N 515.335 5.699 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2Oc1ccc(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937786 XXHRSKISHHYIBT-VAHDHBQSSA-N 553.453 6.863 5 1 KKBF COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(O)nc3=O)C[C@@H]2Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)(c2ccccc2)c2ccc(OC)cc2)cc1 587943032 IXRPMBAWTOKTCN-YTFBDJPQSA-N 857.686 7.633 5 1 KKBF CC(=O)Nc1ccc(Oc2ccc([C@]3(C)N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)cc2)cc1 963020651 MSNAMDHQOKCFDW-LFGICVIVSA-N 608.698 6.849 5 1 KKBF CCOC(=O)[C@@H](Sc1ncnc2c1nnn2Cc1ccccc1Cl)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231722 YMNDIWDUFPDPGH-OBTSKEPVSA-N 881.280 6.645 5 1 KKBF COc1ccccc1[C@@]1(c2ccc(C)nc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239324 PWYXOQQTCDLHNY-PLGUFQJHSA-N 702.676 6.473 5 1 KKBF C[C@@]1(c2cccc(C(=O)O)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239328 PZRSLJVNPGFCLR-OOOSNSGVSA-N 639.573 5.431 5 1 KKBF CC(C)(C)[C@]1(c2cccc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240766 RVMGUMPQLGFJDA-WJVKJDHCSA-N 672.090 7.412 5 1 KKBF Cc1c(F)cc(F)cc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240841 SIKUWOGMORHCOD-XTEPFMGCSA-N 631.544 6.145 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356425542 HHINJQKIQDURLW-IRFOVPEYSA-N 927.361 13.089 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC1(C)C 2356554036 PNUMJYSPLIEPOC-LMVWLWPOSA-N 715.028 9.399 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356674839 WEJIOGMJJWSQFC-KMRXZBIJSA-N 568.886 10.788 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3[C@@H]4C=CC[C@]56C[C@]7(CC[C@H](CCc8ccc9cc%10ccccc%10cc9c8)C7)[C@H](O)C[C@@H]5[C@H](O)C[C@H]([C@H]46)[C@@]34C=C[C@@]1(CC4)[C@]2(C)O 2356853755 RIXHLFNYHXSUEB-MGELZSPYSA-N 738.069 9.490 5 1 KKBF Cc1cccc2cc3c(Cl)ccc(C(=O)NCCCN(C)CCCNC(=O)c4ccc(Cl)c5cc6cccc(C)c6nc45)c3nc12 26402398 WCZUOJVHIDLUIX-UHFFFAOYSA-N 652.626 7.885 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2cccc3ccccc23)c(C(=O)c2ccccc2)c1 27190127 HBCSRMRSZQLLDI-ZBJSNUHESA-N 607.622 8.143 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529119 AZMYTHBVRWQUGM-RHBXAEEVSA-N 546.711 6.169 5 1 KKBF CCC1=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC 28759173 IJMJOPSALFMSMQ-SRNKQFIOSA-N 636.793 7.212 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccccc1)C(C)(C)O2 44359119 YLVJHRSUAKYXDE-LPZCFNBZSA-N 577.633 6.254 5 1 KKBF O=C(OCc1cccc(C(F)(F)F)c1)c1cc(C(=O)OCc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1 44404653 IMCKXZOKVGGHGO-UHFFFAOYSA-N 527.373 6.346 5 1 KKBF CCc1cnc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)s1 82163762 MFGROJYALMAIBA-UHFFFAOYSA-N 501.490 6.248 5 1 KKBF O=C(Nc1cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)cc(C(=O)Nc2cccc3cc(S(=O)(=O)O)ccc23)c1)c1ccc([N+](=O)[O-])cc1 95538200 WTUWPAFHYIPZPD-UHFFFAOYSA-N 740.728 6.152 5 1 KKBF CCCCCC[C@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O 103250164 WHPKZOOGSDASKG-INIZCTEOSA-N 508.025 6.421 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cccc([N+](=O)[O-])c1 105163570 LTHDMUZLWOEJPC-UHFFFAOYSA-N 541.608 5.652 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCCN(C(CF)CF)C5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165299891 HDVGGHMRHCSHMW-JGCGQSQUSA-N 941.930 8.760 5 1 KKBF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587111675 AFSGLEDNCJNFPO-QFIPXVFZSA-N 559.500 6.106 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc([N+](=O)[O-])c1 587137112 UBYGUPNNIWOAEY-UHFFFAOYSA-N 612.643 5.851 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](N)Cc4ccc([N+](=O)[O-])cc4)[nH]c3cc21 587270827 RGBFOAIWIURYCA-SANMLTNESA-N 620.574 5.132 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352561 LAWFAAIUQMECSE-LWOWNENESA-N 732.672 8.153 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4c(c3)cc(O)n4C)c(C)c2c1 587621010 NEEZCFGBYSIXOM-UHFFFAOYSA-N 506.540 5.058 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587663483 HGMITGWSDOFBSG-LJQANCHMSA-N 532.601 5.182 5 1 KKBF CCOc1cc([C@@H]2NCCc3cc(C)c(F)cc32)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 962090125 GSMMTCYGKGHGGC-QHCPKHFHSA-N 546.349 6.139 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3c4ccccc4C[C@@H]4CN(c5ccccc5)CCN34)cc2OC)c([N+](=O)[O-])c1 962647533 VXGNKMVWMBPOJH-CVYDZTKKSA-N 642.778 6.263 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1ccc([N+](=O)[O-])cc1)(c1ncccc1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678005 OMLJJUHHFCBSMQ-PMERELPUSA-N 577.559 6.325 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cn(C)c(=O)c2cc3cc(OC)ccc3nc12 962984508 FJINREJUJRQTKV-MGBGTMOVSA-N 612.082 5.513 5 1 KKBF COc1cccc2cc3c(nc12)[C@@]1(NCC3)c2ccccc2-c2ccc3sc4ccccc4c4ccc1c2c34 963070468 VGEZVCATSUMYBT-PGUFJCEWSA-N 520.657 8.183 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc3cc4ccccc4nc3s2)(c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231776 YOPWIGTVBVQLKJ-AJWXIOOLSA-N 799.217 9.177 5 1 KKBF O=C(Oc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 963417308 QUVSHRMVYXIVDR-YTMVLYRLSA-N 561.550 5.536 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1Br 770538 NSOLQMMQUQSWSS-AZGAKELHSA-N 584.423 5.181 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4050713 NVKMYLQJCWPSGW-VPUSJEBWSA-N 517.582 5.318 5 1 KKBF CCCCNC[C@H](O)COc1ccc([C@@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529192 XDOIMIZZQWWCOC-JADSYQMUSA-N 519.685 7.311 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c(C(=O)c2ccccc2)c1 28638597 OMCKAIMGTICWQC-ACZFNNMPSA-N 737.857 8.368 5 1 KKBF CCC1=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC 28759175 IJMJOPSALFMSMQ-OFHQKEQYSA-N 636.793 7.212 5 1 KKBF CN(CC(=O)Nc1ccc(NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1 42878956 AOFRQEULWOEANT-UHFFFAOYSA-N 538.648 6.353 5 1 KKBF CC(C)CN(C)c1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163520 NIDVCYRUBGEVPA-UHFFFAOYSA-N 514.438 7.241 5 1 KKBF CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3oc4c5c(c(O)cc4c3c(=O)c2c1O)OC(C)(C)[C@H](O)[C@H]5O 85756738 PMRKLKITLXQFHQ-RBJSKKJNSA-N 536.577 5.392 5 1 KKBF biogenic,in-vitro O=[N+]([O-])c1ccc(-c2ccc(COCCN3[C@@H]4CC[C@@H]3CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C4)cc2)cc1 100800515 ZPSAVXAPYCDAQV-CZNDPXEESA-N 584.663 7.858 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCN(C)c3ccccc3)c2cc1OC 105139178 RQFIWEXQEDCXEQ-UHFFFAOYSA-N 615.735 5.670 5 1 KKBF CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)OC)c(C(=O)NCCS(=O)(=O)O)c3C 150600394 GAJCGOUCYJBTPB-LZFFWASXSA-N 749.887 5.605 5 1 KKBF CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 150600754 SDFVJNYZXNDMQD-UIOOFZCWSA-N 744.874 6.440 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(CO)c3)cc2[N+](=O)[O-])CC1 165167495 WBAVGZPEYFLBOA-UHFFFAOYSA-N 857.474 7.944 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4Cl)c3)CC2)=C(c2ccc(Cl)cc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endogenous,in-man CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@@H]1C[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@@H](O)C[N+](CC)(CC)CC)[C@@H]4CC[C@@]13C=C2C(C)C 299835706 MMRWUQJZZBDZOH-GQQUPHIWSA-N 691.051 6.379 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3ccccc3[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 473153277 ZRICQRVROBIMJG-OEIYAOOYSA-N 607.832 7.773 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586897769 JHWVITFWCJAVND-CDMDONCRSA-N 652.718 10.174 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(Br)c(Br)cc3[nH]2)c(C)c1[N+](=O)[O-] 587265734 SIDWWQBGRTXETP-UHFFFAOYSA-N 505.170 5.525 5 1 KKBF Cc1cc2c(cc1C)N[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCC[C@@]13c1ccsc1CCN3Cc1cccnc1)N2 962996276 ONLUCZMNCKPGST-CZNDPXEESA-N 563.727 7.639 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(c3ccccc3CC[C@H]2c2ccc([N+](=O)[O-])c(F)c2)N1C(=O)c1ccc(Cl)cc1 963014333 KJRZCXLXUSOBLY-UBJFJLHQSA-N 610.041 6.994 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cnn(-c3ccccc3)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214912 AEZYEFWRCNKYMW-LMSSTIIKSA-N 665.590 5.883 5 1 KKBF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)[nH]c3ccc(Cl)cc23)c1 1772605600 QHRZCOOFEBCCKT-UHFFFAOYSA-N 581.094 5.574 5 1 KKBF CCCCN(CCCC)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772655243 OHQMFQLPYMSQPZ-VSJLXWSYSA-N 781.088 8.962 5 1 KKBF COc1ccc(N=c2c([N+](=O)[O-])c[nH]c3cc(OCCCN(C)Cc4ccccc4)c(OC)cc23)cc1 1857553957 LAGDYXRLMLJWBU-UHFFFAOYSA-N 502.571 5.227 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 2480349 HDQMRJXNUCNQBI-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF C[N+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49780211 SCZOPTBMQBAZQB-ALNOSBHQSA-N 642.928 8.781 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82214886 RUESLTXXBRMRKU-WOJBJXKFSA-N 533.629 5.232 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560142 CTKOMDLXEJUTCO-JWKFCFJESA-O 833.165 12.797 5 1 KKBF endogenous,in-man COc1c(Br)c2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 95550439 WALNPAGQFYQNNU-BNAGAOJLSA-N 781.649 6.628 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccccc4C(F)(F)F)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190278 ZTNQBOUSFQIKPB-UHFFFAOYSA-N 563.561 7.482 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4cccc(Cl)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198229 KATYIGCMCNJUAT-UHFFFAOYSA-N 560.035 7.125 5 1 KKBF Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 161628580 ALUZXISFDWHPFA-UHFFFAOYSA-O 647.851 7.656 5 1 KKBF in-vitro CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@@H]8CC[C@@H](C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296895 UCJADMBSBUCTMC-AGGALSLZSA-N 925.045 5.938 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(/C)C(=O)N2)O4 169356198 WXYXOLOYHINIBZ-YPKHIGFTSA-O 797.963 6.121 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195497169 WRWPYJGLJSJEOK-CAIGAPMQSA-N 716.780 6.174 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253868752 FWQAOOIYXMZHQQ-BHIHSZHGSA-N 857.024 7.513 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(Cl)cc3)nc(Nc3ccc(Cl)cc3)n2)cc1 299837429 KCUHELJIBDKHMW-HHHXNRCGSA-N 656.559 8.122 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586923652 XMLIGZWDQLLRQL-LDLOPFEMSA-N 823.751 8.759 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)ccc1Cl 586949548 YHPIOIHAOBCMJA-UHFFFAOYSA-N 551.806 5.672 5 1 KKBF Cn1cc(-c2ncc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)s2)cn1 587021912 QMQJBIHODJNXDY-UHFFFAOYSA-N 535.541 5.369 5 1 KKBF CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)s1 587023252 LTXNNCFSERJNQH-UHFFFAOYSA-N 570.583 6.315 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(Oc6ccc([N+](=O)[O-])cc6)cc5)nc4c3)cc2)CC1 587272026 NMPPKVINRJHQFR-UHFFFAOYSA-N 576.657 5.973 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(CC(=O)c2ccc5c(c2O1)CCCC5)C4)[C@@H](CCC(=O)OC)[C@@H]3C 587528433 ZMSVQWHRXXMHAA-YDTKNAOKSA-N 720.914 10.051 5 1 KKBF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587532889 PQCGAHOQFFYJLN-RUZDIDTESA-N 523.563 5.265 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4nc(O)oc4c3)c(CN3CCN(C(=O)OCc4cc(Cl)cc(Cl)c4)CC3)c2c1 587618798 VLPUCQSEWMGUKO-UHFFFAOYSA-N 781.631 7.161 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(=O)N3CCn4c(nnc4C(F)(F)F)C3)c(-c3cc(F)c(F)cc3F)c2c1 587619910 MDNGJJVJWFOHBI-UHFFFAOYSA-N 709.585 5.165 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664212 YXHCWRQMHCLAAN-QFIPXVFZSA-N 572.662 6.500 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587724166 FEEHZVAYZMAHCY-LFPIHBKWSA-N 503.343 6.012 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccc(Cl)cc3)CCCC2)c2cc(Cl)ccc21 653816966 HVTTYAQNBGUASI-FQLXRVMXSA-N 534.507 6.600 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3ccc(C(=O)O)c([N+](=O)[O-])c31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678143 PSRURHMYSFYTCO-JGCGQSQUSA-N 632.547 5.864 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683464 YMGMAYMIPWPEEK-UMSFTDKQSA-N 672.697 7.485 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@](COc2ccccc2[N+](=O)[O-])(c2ccccc2)N1C(=O)c1ccc(Cl)cc1 963006215 INFHBYSLPCKWOG-ZUKKLESISA-N 582.012 6.204 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)ccc2c1oc(=O)c1ccccc12 963156329 ZWEWMGALSNGOHT-AKGIPLEZSA-N 550.633 5.640 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Cl)cc2F)(c2ccccc2CN2CCC3(CC2)OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214646 KSRPRTREYJFTMO-RKNQDKJLSA-N 865.267 7.892 5 1 KKBF Cc1cc(C)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1CN1CCC(C)CC1 963219982 UWVZZNAMQKXBQA-GIWKVKTRSA-N 720.779 7.407 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Br)cc2)(C2C[C@@H]3CC[C@H](C2)N3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230727 HSNOARCQZQBEQG-LSVYZADSSA-N 769.605 7.006 5 1 KKBF C[C@H]1CSc2ccc(Cl)cc2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240596 RBGMWODBKPRQCS-NDDRGIBASA-N 688.114 7.108 5 1 KKBF CO[C@@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)c(O)c3OC(C)C)c(O)c2OC(C)C)cc1 1772574499 QUGQHCSHBGAXCK-AWLITPKASA-N 935.900 5.273 5 1 KKBF CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)N(c1ccc([N+](=O)[O-])cn1)O3 2356835807 FYACXXKILCLQNE-WWVXMIEBSA-N 549.756 7.267 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055566 FKVVPWCYJBELQK-JTHBVZDNSA-N 502.329 5.491 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CC2CCCCC2)cc1 27649362 AYNPTEAGAOJOLD-DNGXXSEMSA-N 527.499 8.662 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 100103916 YPFDGVBHVPSTMI-BDELZDLPSA-N 508.615 5.542 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4cccc(F)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191134 SVRAVIREEKQSSQ-UHFFFAOYSA-N 557.607 6.653 5 1 KKBF CCNCc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 165344517 XYPARLAVTAGTBX-UHFFFAOYSA-N 853.442 8.096 5 1 KKBF CC(C)CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCC(C)C 169371768 SWCZPLSYIQCKHS-FOHQDORMSA-N 803.932 6.007 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c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c1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 299806107 IRVMXKHJIWNHKQ-XDMCMIEASA-N 945.116 7.080 5 1 KKBF O=C(O)c1cccc2cccc(-c3cccc4cccc(-c5nc6cc(Br)cc([N+](=O)[O-])c6[nH]5)c34)c12 586883843 OHPVDVHDEPBSGV-UHFFFAOYSA-N 538.357 7.572 5 1 KKBF C[C@@H](CC(=O)c1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587069054 HQSRYQUNNBBFTF-HNNXBMFYSA-N 552.970 6.875 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1[N+](=O)[O-] 587333119 HREIIRVHIMKEGC-BHBYDHKZSA-N 543.503 5.942 5 1 KKBF COc1cc2c3c(c1)O[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]4CCCCN4C)c4ccccc14)[C@@H](C2)C3=O 587429014 SFEYHTZRDNAGQC-QDFWLLCMSA-N 663.512 6.338 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(Cn4cc(Br)c([N+](=O)[O-])n4)c3)c(=O)c3ccccc23)c(O)c1 587663238 YHQNXTZMLQPTSR-UHFFFAOYSA-N 673.568 6.780 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4cccc([N+](=O)[O-])c4)o3)c(=O)c3ccccc23)c(O)c1 587663510 IJMLEVZOKZNLPE-UHFFFAOYSA-N 610.667 6.944 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccccc1[N+](=O)[O-] 587748798 WMZSIAIDFSRDRG-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF Cc1c(OCC(=O)N2C[C@H](C)C[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3oc12 653813330 RGSANPLVJWQEBP-CIAFKFPVSA-N 548.680 5.021 5 1 KKBF COc1ccc([C@]2(CSc3nnc4n3CCCN4C(=O)c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1 962573238 NCYZHNFGXDEKDA-AUSOSSAASA-N 644.754 5.175 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CC[C@@H](C[N+](=O)[O-])C2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719780 UPANVPNEYZLSFO-KXSJAENESA-N 604.654 5.075 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc(N3CCC(C)CC3)ccc1[N+](=O)[O-])N(C(=O)c1ccccc1N)CC2 963157392 LEMQPZSQOBXCQS-WJOKGBTCSA-N 544.652 5.393 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)c1OCc1ccc(Cl)cc1Cl 963217951 DVVGYFUBZTUMTA-AFPLUKJUSA-N 865.473 9.215 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cccc(OCn3cc([N+](=O)[O-])cn3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963366443 LCMPAWWXTLSBJF-HEVIKAOCSA-N 646.656 5.972 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)CC2 1857575134 IYDYCRSCRZSJEV-ZYBCLOSLSA-N 838.870 9.837 5 1 KKBF O=C(O[C@H]1C[N+]2(CCCc3ccc(Br)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857592154 OQPFNGUGJOSTMX-JUEZVXFGSA-N 535.502 5.470 5 1 KKBF COCCN1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)cc2)CC1 1857770920 VRUXDRZUASUFBN-QLTSDVKISA-N 632.739 6.051 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O 2356583148 LIHYAHCZKCBCHN-PLNLAIDSSA-N 731.027 8.702 5 1 KKBF C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c5c(=O)c6cc7c(cc6c(=O)c5c5c(=O)c6cc8c(cc6c(=O)c5c4c(=O)c3cc12)[C@]1(C)CCCc2coc(c21)C8=O)[C@@]1(C)CCCc2coc(c21)C7=O 2356787035 BFCIJTUOUVZWRO-BQRCLJERSA-N 948.936 8.420 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc2c(cc1Cl)OCO2 28654306 VDQGBPUAHSEYJS-SXOMAYOGSA-N 604.468 6.826 5 1 KKBF O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCC(Oc5ccc(C(F)(F)F)cc5)CC4)cc3)C2)o1 42887452 NXQUGNXEMQVUTM-HSZRJFAPSA-N 501.461 6.120 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@@H]1c1cccc([N+](=O)[O-])c1 49793420 KZTUCFYJHTUTCB-OAQYLSRUSA-N 525.772 5.706 5 1 KKBF COc1ccc2c(c1)c1c3c[n+](CCN4CCC(CC5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C 95539891 DGPZSSHHDPLOLO-UHFFFAOYSA-N 761.027 8.389 5 1 KKBF COc1cc2nc(N3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105116344 WLPLBZTYJBKTKM-UHFFFAOYSA-N 591.068 5.400 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 135799735 RZEVGLVRLUDYEA-DVMROJSJSA-N 600.884 8.970 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163939203 ITVOUHNNJDODRG-UHFFFAOYSA-N 676.818 7.107 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)O)C(C)(C)C[C@@H](O)C1 255237587 MUCOHWBULSBLLZ-SPWDEXBKSA-N 731.027 8.536 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255254939 ONQKWANDXQNLEJ-KPJLXDRMSA-N 584.885 9.999 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(C)C 586922685 WUBSGULKKVFEHN-WTWSVNPRSA-N 698.773 8.333 5 1 KKBF Cc1c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029023 FTUXMNFBSGDYSW-UHFFFAOYSA-N 576.590 5.995 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c(C)c1[N+](=O)[O-] 587267653 ONIWUBVZECLKLN-UHFFFAOYSA-N 510.270 5.661 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1O2 587575629 JWHPCTSLXVTMJP-WBBHLRKXSA-N 574.586 5.710 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579088 YHIRCXKZSXXBBN-UJNHCZFCSA-N 565.534 5.613 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@@]61Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612382 UPOXXJMANTYRAM-ADZFYQLHSA-N 732.653 6.800 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(=O)c3ccccc3O)c2c1 587620922 KLCMIGQCJVIGFD-UHFFFAOYSA-N 561.547 5.628 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2OC)c([N+](=O)[O-])c1 587837880 AEIDQGMMOLVUFC-JWIGPWBQSA-N 622.513 5.951 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587842330 DUECTPSYKSZVKS-RKNYENMMSA-N 533.419 6.288 5 1 KKBF CCOC(=O)CC[C@]1(c2ccc(OC)c([N+](=O)[O-])c2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962567245 CYMPNWGVLQQXSV-PJTQZDKOSA-N 651.672 5.846 5 1 KKBF C[C@]1(c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963089909 ROJNTVCYVCDMBW-LRHLLKFHSA-N 633.542 7.924 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185019 JZFUYBKPPHPSJU-BSSDTTEXSA-N 648.063 6.177 5 1 KKBF CC[C@H](C)COc1cc([N+](=O)[O-])c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1OC 963419586 UKSZHJUEETVXPD-DGSCHONISA-N 557.603 5.751 5 1 KKBF Clc1ccc(C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)cc1 82195428 DDTHJDCZDHQJIJ-UHFFFAOYSA-N 725.295 13.396 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 85591417 ANVAOWXLWRTKGA-DXHIZDDWSA-N 536.888 12.462 5 1 KKBF O=C(O)c1c(=O)c2cc([N+](=O)[O-])c(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2n2c1sc1ccccc12 101145907 CENRCWOGSHCXFS-UHFFFAOYSA-N 590.017 5.412 5 1 KKBF COc1cc2c(Br)c(CN3CCC[C@H]3C(=N)OC(C)(C)C)c3cc(OC)c(OC)cc3c2cc1OC 103170792 MPRMAZZDEJLSNI-NRFANRHFSA-N 559.501 6.547 5 1 KKBF COc1cccc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1OC 105190969 HUDSNJTXRAXYAA-UHFFFAOYSA-N 608.507 7.821 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150338702 ILVYCEVXHALBSC-OTBYEXOQSA-N 1029.280 9.029 5 1 KKBF in-man O=C(O)c1cc(C(=O)O)cc(-c2c3nc(c(-c4ccccc4)c4nc(c(-c5cc(C(=O)O)cc(C(=O)O)c5)c5ccc([nH]5)c(-c5cc(C(=O)O)cc(C(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)c1 164815884 FHMGTUVSRXMEOW-UHFFFAOYSA-N 878.806 9.513 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)C(C)(C)[C@H](O)CC1 255262607 RLLMPIRJCIILLC-GAUCEYMTSA-N 580.853 10.583 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587692344 GVNOHULRILVMDF-YTEVENLXSA-N 510.190 6.629 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587693714 FEORMOPWJZHIGR-YLVJLNSGSA-N 506.155 5.372 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937763 XSCCIVOBDCWKQH-LRBWJEMJSA-N 886.831 6.358 5 1 KKBF CCOC(=O)c1cccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 962479611 ZMNGNMBLRFEDIC-JGBHCADMSA-N 669.690 6.719 5 1 KKBF CCOC(=O)c1ccccc1[C@@]1(c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963193290 ZOHRUTGNHRUTST-WIOPSUGQSA-N 548.901 5.335 5 1 KKBF O=C(O)c1ncccc1[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214095 KBBYVAVRBITOJW-LUPQGNFSSA-N 702.632 5.854 5 1 KKBF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC1c2ccccc2-c2ccccc21 963218366 RTMKWNBCCZPQEP-BSWLMSDCSA-N 863.917 7.346 5 1 KKBF C[N+](C)(C)CCNC(=O)CCCCCCCCCCCOc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCS(=O)(=O)CC3)sc2c1 1857543874 VFTDNILMOARKOV-GDLZYMKVSA-O 797.043 6.296 5 1 KKBF CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C/C(=C\c4ccc([N+](=O)[O-])cc4)[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 1857553945 JLWAJOIDEULBEP-MJAZBCMRSA-N 611.864 7.297 5 1 KKBF CC[N@+]1(C[C@@H](CC(=O)O)c2cccc(-n3nc(C)cc3C)c2)CC[C@@H](CCc2ccc3c(n2)NCCC3)C1 1857577265 ZHDLQWCRZPIIAQ-YXOCPYSXSA-O 516.710 5.290 5 1 KKBF COCCC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]3C[C@H]1[C@H]2CN3C[C@H](C)CC[C@@H]3[C@](C)(O)[C@@H]2CC[C@H]14)c1ccc2cc3ccccc3cc2c1 2356865480 WLGXJOKEYJPVBU-KMRSXJFPSA-N 788.170 10.516 5 1 KKBF NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 66148581 JQRNJIHSVCORRL-QFIPXVFZSA-N 531.451 5.158 5 3 KKBF CCSc1ccnc(C[S@@](=O)c2nc3ccccc3n2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C 13820790 XHVRBDKLEAIHJP-DHUJRADRSA-N 510.597 5.253 5 1 KKBF COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1OC 26576742 VFVKUZVSXDUHAQ-XIFFEERXSA-N 613.715 6.235 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NC[C@H](C)c3ccccc3)c2cc1OC 82125767 ZBZCPKZOEATZQZ-FQEVSTJZSA-N 528.613 5.097 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135043 RDHLVBZFCPEADU-ZWKOTPCHSA-N 527.547 6.333 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85561596 KJZGPYYLCQSOIZ-IHSLHUTLSA-O 855.171 12.905 5 1 KKBF endogenous,in-man O=C(CCCC[n+]1ccccc1)Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccccc3[N+](=O)[O-])cc2)cc1 95539898 BTGWQBMJOYQCCU-UHFFFAOYSA-O 745.881 6.399 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2Cl)N1 102267851 QPFAZMPXADRDSG-HSZRJFAPSA-N 537.985 6.003 5 1 KKBF CCOc1ccc(CCNc2ncc(-c3ncc(-c4cc(OC)ccc4OC)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191031 NRJZYXSVMIUGKN-UHFFFAOYSA-N 583.670 6.913 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163911924 TYBGWYNCUOQRPQ-UHFFFAOYSA-N 770.975 9.437 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165388808 AFNYLXPRPUIHLX-UHFFFAOYSA-N 892.907 8.539 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165409436 LHDDUICMCKRJEK-UHFFFAOYSA-N 893.454 8.358 5 1 KKBF CCC1=NC(COCC(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716177 NFZNWSQRGYZNCQ-JHOUSYSJSA-N 705.778 6.066 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@H](C)CCC[C@@H](C)CCCCC)[C@@H]3C 261499717 VLMUKTSQARJLRE-ZUNZKDDLSA-N 827.167 13.429 5 1 KKBF endogenous,in-man Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CC23CCCN2CCC3)cc1 299840979 XCUBJOLYBROHRY-LSWMGQQCSA-N 554.525 7.710 5 1 KKBF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c6ccccc6c6ccccc6c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587176924 JUXZBWPEUUWEDB-CALCHBBNSA-N 564.640 6.233 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)O 587256771 KYJJYVILBXEZQU-BYBOYEDMSA-N 901.846 5.908 5 1 KKBF COc1cccc(C(=O)c2c(C(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587620255 TWBSUXOYXOGFIZ-UHFFFAOYSA-N 531.493 5.063 5 1 KKBF CC(=O)c1cc([C@]2(C(Cl)(Cl)Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]c1[N+](=O)[O-] 587678437 CFZRDJHUTKYHLO-HYORBCNSSA-N 513.578 5.175 5 1 KKBF CCOc1cc([C@@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 962477681 UKFPJXPINBIBQM-FOYYQAIFSA-N 729.742 7.184 5 1 KKBF CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1-2 963099939 KCDRAZISMWZOIX-IPBJYNAHSA-N 508.597 6.510 5 1 KKBF Cc1ccc([C@]2(c3ccc(Cl)c([N+](=O)[O-])c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963145010 MXMZEUKCTRHGPR-CPJSRVTESA-N 530.002 5.551 5 1 KKBF CC(C)CO[C@H]1C[C@]2(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C 963217916 DNDOPSKELXHCRE-SBCJZHDBSA-N 645.665 6.135 5 1 KKBF COc1ccc(C(=O)[C@@H]2C(=O)c3ccccc3[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963221964 KBZBPJKQSBWBBC-RPCXKGGPSA-N 755.692 6.417 5 1 KKBF CC(C)(C[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)Nc1ccccc1 963239290 OZHMXCMORPKOCM-IVUOSGLUSA-N 666.687 6.965 5 1 KKBF O=C(c1ccccc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)C[C@@H]1c1ccc(F)cc1 1857649223 OKYOFLSAVOKOQO-QZNUWAOFSA-N 793.906 11.388 5 1 KKBF CCO[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654217 ZJFXFHQQKHRIAW-IZZNHLLZSA-N 542.013 6.144 5 1 KKBF O=[N+]([O-])c1cccc(-c2cc(CN3C[C@@H]4CC[C@H](C3)N4Cc3ccnc(-c4cccc([N+](=O)[O-])c4)c3)ccn2)c1 28707581 NPDBDOCCYYTVIN-HNRBIFIRSA-N 536.592 5.476 5 1 KKBF CCCCOc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1 53206633 KPLCCFOGSKCZSS-UHFFFAOYSA-N 574.689 5.256 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82148936 CJFOSOTUWKWPNY-AUUXCDECSA-N 529.597 5.193 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 85541012 QQJYBIOINVHLKO-ACHIHNKUSA-O 683.822 6.636 5 1 KKBF biogenic,in-vitro COc1ccc2[nH]c3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c4nc4ccc(OC)cc4c6[nH]n5CCN(C)C)ccc4c3c(nn4CCN(C)C)c2c1 95550374 UJNPLDFSVDCNST-UHFFFAOYSA-N 814.008 5.667 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4ccc(OC)cc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105199073 TZOWJIJINISGBT-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF COc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1 162203555 GPPDEBSQWRNLRZ-DHBDOPSGSA-N 705.036 13.124 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165241607 DDXDYVPPATUKQR-UHFFFAOYSA-N 844.435 7.761 5 1 KKBF CC[C@@H](C)C(=O)Nc1c(=O)c([C@H](C[N+](C)(C)C)c2c[nH]c3cc(Br)ccc23)c2cc[nH]c3cc[nH]c1c32 205429089 BXEWNCNJYHJJSB-IIBYNOLFSA-O 563.520 6.076 5 1 KKBF CCCC[N@+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N@+]8(CCCC)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@H]32)[C@H]%11[C@@H]54)[C@@H]9[C@H]6[C@@H]7C[C@H]%108 299809797 XMZYCWLNJUEJHA-BKBZUGRTSA-N 698.996 6.896 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587166875 CLGNACRKZGBFAI-AREMUKBSSA-N 578.556 6.353 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 587320633 BEMRHFGWLBXWRX-AHKZPQOWSA-N 534.337 6.505 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325206 CTPHQZBOKLFNEI-UKILVPOCSA-N 534.323 5.954 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587481417 LWXCHUDQIHVNGJ-WBVITSLISA-N 632.715 10.389 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587549950 UEPFISOQHOLARX-BWKNWUBXSA-N 521.913 5.219 5 1 KKBF COc1cccc(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587619135 ZVVGNYWQYRPVQE-UHFFFAOYSA-N 549.483 5.144 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)Nc3ccccc3)c2c1 587621083 NBPYILZTLQZWOL-UHFFFAOYSA-N 542.573 5.805 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587750210 HFPDFGZWXBEKGV-MQNRADLISA-N 507.363 5.973 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587843104 GSXSRSUDBJVGQR-NPMABZOXSA-N 521.839 7.066 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587863964 UVYDKKZVZOXCLG-UHFFFAOYSA-N 552.918 5.929 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1nc3ccccc3c3ncccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962684295 ZKRIRXCEXZPPNG-NDEPHWFRSA-N 543.545 6.607 5 1 KKBF COC(=O)c1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 963219232 HHNZUVFOWMDKBP-XTEPFMGCSA-N 674.018 5.998 5 1 KKBF COC(=O)[C@@H]1C(=O)N[C@@H](c2ccc(Br)cc2)C[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963231668 YKWAKXCPHGJJAY-LKVIRUCISA-N 801.559 5.477 5 1 KKBF O=C(NCc1ccccc1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857648386 AYBXMTSAZMTBMO-NDEPHWFRSA-N 523.614 6.295 5 1 KKBF O=[N+]([O-])c1ccccc1-n1cc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)nn1 1857773444 ATMJIOQCNKRQPF-UHFFFAOYSA-N 592.251 6.843 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=C[C@H](C(=O)O)C1(C)C 2356420482 CRGALRMPYMAATA-KXQOOQHDSA-N 576.865 11.469 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C(C)(C)O)CC[C@]1(C)O 2356468235 VDFVQEJGOSCZNZ-HIERITDVSA-N 570.902 10.793 5 1 KKBF CO[C@@H]1[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](OC)[C@H]1O 2356706625 NQTGMGXZDSLKBZ-WYHBKXDESA-N 775.080 8.817 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@H](N)CC(C)C)c(CCC(=O)O)c3C 2356793227 KIVQKSRXCQACMO-RRPNLBNLSA-N 595.788 7.293 5 1 KKBF COc1ccc(S(=O)(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)c([N+](=O)[O-])c1 71334429 JKYYVRZYEJKBPE-QODYNEAYSA-N 540.704 5.487 5 1 KKBF CCCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163415 IGMDPJRFYXIWSD-UHFFFAOYSA-N 500.411 7.361 5 1 KKBF O=C(NC1CCN(CC2CCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 96940122 AUPWYWWGBFAOEI-UHFFFAOYSA-N 536.585 5.228 5 1 KKBF CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N=C(SCc2cccc(Cl)c2)N1 102265415 AOOZBGNPORINSS-QHCPKHFHSA-N 510.978 6.234 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)CCCC2(C)C 257504531 ONQKWANDXQNLEJ-HULNHBPYSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 257689598 YNNRPBRNWWIQPQ-MUFIJTNYSA-N 600.884 8.970 5 1 KKBF in-vitro CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C[C@@H](C[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-] 261146772 OATDOQKMYUXABX-CCGZTEOWSA-N 793.962 6.769 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012787 ZMRORASEVYMIPU-ZLWXWRSGSA-N 550.953 5.009 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587225970 ZRJDVBISYBVVRW-GDLZYMKVSA-N 547.618 7.287 5 1 KKBF COc1cccc(-c2c(CCc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)nc3c2oc2ccccc23)c1 587363662 WAFVWLQIKNJNMC-UHFFFAOYSA-N 500.554 8.017 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 587545216 OKOVCIVMFDGTQM-BVAGGSTKSA-N 508.313 6.513 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587709462 AEZVYGCTBBHFNP-XFNZEKPQSA-N 543.311 5.231 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587725341 PSWNKVHFGOMVCL-JBEBIEQOSA-N 503.343 6.012 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)c1cc(OCCCN)ccc1-4 962643248 PWDMVQSZSTZMNZ-URZIEALYSA-N 754.887 7.579 5 1 KKBF CCOC(=O)c1ccccc1[C@]1(c2cccc([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963193289 ZOHRUTGNHRUTST-RDGATRHJSA-N 548.901 5.335 5 1 KKBF O=C1CC2(CCC2)C[C@@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963221266 XCCGCCAHFOZSKW-UBOZLPQGSA-N 627.606 5.588 5 1 KKBF CC(C)[C@]1(c2ccc3nc(O)oc3c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226436 NXBXSLYJZKSDCG-UXCMTWRGSA-N 680.626 6.215 5 1 KKBF CCOc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(Cl)c1OCc1ccccc1 963237313 ODOJFHVJSHTTEJ-HJIQQCSTSA-N 766.159 8.190 5 1 KKBF Cc1cc(Br)cc([C@@]2(CCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963240628 RHJVLJOGBVSHMQ-IVUOSGLUSA-N 760.550 7.038 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772633444 ZPLPHXRYFQSGET-UHFFFAOYSA-N 586.558 6.485 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356740656 ZORQKKBTVVCHRR-KBJLFHOGSA-N 586.901 9.983 5 1 KKBF COc1cc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4052063 NNLWNHJWPAIGDW-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075800 WAJGDQOWMHVVCX-ZCYQVOJMSA-N 526.420 6.607 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274648 BRPZXLXUDBNSKM-LOSJGSFVSA-N 518.010 5.638 5 1 KKBF Cc1cccc(CN(CCNCCCO)Cc2cccc(CN(Cc3cccc([N+](=O)[O-])c3)Cc3cccc(C(F)(F)F)c3)n2)c1 27842150 KUYGNCUBIULJEI-UHFFFAOYSA-N 635.731 6.494 5 1 KKBF O=C(O)c1ccc(Oc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)cc1 27875401 ZUSAIVYRNWWZKE-UHFFFAOYSA-N 555.431 6.450 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549731 HXMKDDKWRMCIPU-PPYDQSFFSA-N 561.594 5.313 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82149534 RFHRNKWWGSIOAZ-VPSLOSQYSA-N 517.605 5.646 5 1 KKBF CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1 84690552 JTUQQNGPPZILDJ-ZSEKCTLFSA-N 531.578 5.181 5 1 KKBF COc1cc2c(C)c3c(cc2c2cc(O)c(C)cc12)O[C@H]1c2c(cc(O)c4cc(C)c(O)cc24)C(C)(C)C(=O)[C@@]1(OC)O3 85562520 VUGWMUHXJGIMLL-SHUZPENHSA-N 580.633 6.912 5 1 KKBF CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])c(F)c3)C[C@H]21 95591292 KVXVKPRHPZHTTR-HRSZXCBJSA-N 708.692 5.097 5 1 KKBF CCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 103169284 LWROWIYVIJYLTF-BCGDRIGESA-N 518.547 5.385 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@@H](C)C(C)C)c([N+](=O)[O-])cc1OC 104325442 YYEBELKRQTUUCI-IBGZPJMESA-N 575.618 6.296 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 164100115 IWLRAGHFWGIRIR-UHFFFAOYSA-N 653.688 6.893 5 1 KKBF COc1ccccc1Oc1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NC2CCN(C)CC2)c([N+](=O)[O-])c1 165230731 IWKQZUKHSTZEOH-UHFFFAOYSA-N 857.474 8.460 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C([C@@H]3C=C4C(C)(C)C[C@H](O)C[C@@]4(C)O3)C(=O)O2)[C@](C)(O)C1 166647808 KQQRQKINDGGYIE-SKFWEWSPSA-N 630.822 7.208 5 1 KKBF NC(=O)[C@@H](c1ccccc1)N1O[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 195428769 RSHYOUWYBGZAQZ-SMEQTMGHSA-N 612.085 6.873 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(C)C 586922678 WUBSGULKKVFEHN-LIBLNBMGSA-N 698.773 8.333 5 1 KKBF Cc1ccc(-n2cnnc2SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1Cl 586968370 QWAPYOGEZCGPNT-UHFFFAOYSA-N 610.051 6.680 5 1 KKBF COc1cc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994736 ACPSCFMAGPQSTQ-UHFFFAOYSA-N 511.332 5.235 5 1 KKBF COC(=O)c1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618424 PPYMLNJPORYYTA-UHFFFAOYSA-N 560.382 5.102 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Cl)c(C(=O)c3ccc(F)cc3)c2c1 587618813 WDAOWYNZWOBOCA-UHFFFAOYSA-N 553.902 5.544 5 1 KKBF O=C(O)[C@@H]1CC[C@H](C[C@]2(c3ccccc3[N+](=O)[O-])c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)C1 963024458 VCVWNFXFKSIVCI-AEOMLTQQSA-N 602.043 6.016 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@]2(O)C[C@@H]3CC[C@H](O)[C@H](C4(c5ccc(O)cc5)CCC5(CCCC5)CC4)[C@H]3O[C@@H]12 2356463102 OQVVEEXTDBSCTA-ZJXYACOCSA-N 777.911 6.005 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356802851 WMEUEGMDEVBFHJ-JBRXRDKXSA-N 761.615 11.449 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208818 XLGYYKBPJFOYFY-JTHBVZDNSA-N 563.872 5.284 5 1 KKBF COC(=O)c1c(C)nc(C)c(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)c1-c1cccc([N+](=O)[O-])c1 27197822 LQIROCVOCINDLE-UHFFFAOYSA-N 606.723 6.262 5 1 KKBF CCCC[N+](CCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC 29124039 OSJRKARFWXRVIN-UHFFFAOYSA-N 525.007 10.932 5 1 KKBF COc1ccc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 82174843 HEUQOYKOPJDDCA-NDEPHWFRSA-N 665.706 5.469 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85563082 QSTSWBKMHLOFSW-GBKOJJKOSA-O 833.165 12.797 5 1 KKBF endogenous,in-man COc1ccc2[nH]c3ccc4cc[n+](C[C@@H](O)CN5CCC(C6CCN(C[C@H](O)C[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95539751 DPAPEWUYBPAMKW-ZPGRZCPFSA-P 778.998 6.700 5 1 KKBF O=C(/C=C/c1ccccc1Cl)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103173772 XIQNEUBVJMHOAP-LECAJKHHSA-N 519.344 6.382 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3cccs3)c2cc1OC 105136055 SZBWFQHLWAWNAQ-UHFFFAOYSA-N 576.679 5.184 5 1 KKBF CCCCCCN(CCCCCC)Cc1ccc2nc3ccc(CN(CCCCCC)CCCCCC)cc3nc2c1 137267878 DXWFIGGWNXGTGL-UHFFFAOYSA-N 574.942 10.708 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC3Cc4ccccc4C3)c2)c(OC2Cc3ccccc3C2)c1 299852947 ZUXVYECZVDVMAR-UHFFFAOYSA-N 564.594 5.726 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587109139 YJQSAHUNVFOBQE-VWLOTQADSA-N 649.603 6.390 5 1 KKBF O=C(O)c1cc2[nH]c(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587117382 RODFUBUROPLUSQ-UHFFFAOYSA-N 608.960 6.834 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1OC 587239516 QSIIKFMJYHZJFA-UHFFFAOYSA-N 615.440 7.279 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1cc(OCCCC(=O)O)ccc1-4 587353465 ZLHCNSSESRIQLH-FZZKXCPISA-N 814.818 9.819 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@@]61Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358276 WHVFCUOVSITVKF-CKQCAZSUSA-N 748.671 7.337 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(CC(=O)c2ccc(O)c(CCC)c2O1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587485778 QYMWUDHOXJJAFP-OXRBQNLWSA-N 768.911 9.456 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1ccc2ccccc2n1 587620961 LCQIDZNQPFEHHR-UHFFFAOYSA-N 546.561 5.277 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587854813 DLYVPXIDMWFQPF-YTEVENLXSA-N 530.444 6.881 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1 587860352 RQJHGRXULAFBIA-UHFFFAOYSA-N 514.369 5.714 5 1 KKBF Cc1cc(C)cc([C@]2(c3ccc(CN4CCCCC4)cc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963008327 BOEIWJCWILGFCK-NWFICIJOSA-N 646.835 7.729 5 1 KKBF C[C@]12CC[C@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]12)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c2ccccc2-c2ccccc21 963223757 MDGIPGHRGCDMRO-PNFGCZFESA-N 869.968 9.933 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](C(Br)(Br)Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231014 JNZPHHMZWNIDEB-WMZHIEFXSA-N 756.154 6.349 5 1 KKBF O=[N+]([O-])c1ccccc1OC[C@H](O)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 1857546907 JTSPLFUILVXHSJ-HSZRJFAPSA-N 506.002 5.079 5 1 KKBF CC(=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356664072 GYSIGNCFCHZROO-QLPYIERZSA-N 614.911 9.109 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)CCC1(C)C 2356706609 NBVLTLNEPSZSSA-UPEHERNISA-N 570.902 10.483 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@@]1(C)O 2356725908 BWLXXKZUWYZFGI-NBKUBDIVSA-N 586.901 9.742 5 1 KKBF CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CCCc1ccc([N+](=O)[O-])cc1 26982862 XYHRDQOAIUJLAB-RJSONGRPSA-N 636.815 5.426 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(F)cc2)c(C(=O)c2ccccc2)c1 27191497 QNARLTJOILERBF-KNTRCKAVSA-N 589.579 7.058 5 1 KKBF COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4c5c(cc(O)c6c(=O)c7ccc(O)c(OC)c7n(C)c56)O[C@H]4C(C)(C)O)c4c(c3n(C)c12)C=CC(C)(C)O4 85907237 YDFOOKXFYDNPMQ-IZADFHCISA-N 722.747 5.384 5 1 KKBF endogenous,in-man COc1ccc(NC(=O)C2=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(O)=C3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 103958200 COUZLVGVVLLMMX-IIMAJNMQSA-N 569.614 6.461 5 1 KKBF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104323737 KRENQCTXFBYQFL-HXUWFJFHSA-N 577.590 5.022 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625721 HKTXFVWXZLHUBT-VQKGBTERSA-N 716.780 6.174 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360363 VWMQAEAFYYKUER-KWOUQDRASA-O 822.932 6.422 5 1 KKBF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 169360851 HRGNDIHLYLURNE-QQNWGBJXSA-N 587.589 5.141 5 1 KKBF COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H](C(C)(C)C)CC[C@@H]4c4c([nH]c5ccc([N+](=O)[O-])cc45)[C@@H]3C2=O)cc1 195454207 DGKFVZWKJNAMFW-XWEKRUEZSA-N 501.583 5.918 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1 299840473 XGFUPPFLSVGZKU-HHHXNRCGSA-N 623.649 7.093 5 1 KKBF COc1c(OC(=O)N2CCOCC2)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 473146677 CTTUUILPMZRIKQ-UHFFFAOYSA-N 523.582 5.214 5 1 KKBF O=C(Nc1sc2c(c1-c1nc3c([N+](=O)[O-])cc(Br)cc3[nH]1)CCC2)c1ccccc1Cl 587030456 DVFYSXMXPJIETK-UHFFFAOYSA-N 517.792 6.357 5 1 KKBF CCCCCn1cc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccccc2OC)c2ccccc21 587620773 GVWJKWCAAFTSGF-UHFFFAOYSA-N 638.746 8.373 5 1 KKBF Cc1ccccc1C[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219694 UDGHFWOQMOLOHY-XCZPVHLTSA-N 609.591 6.061 5 1 KKBF CCOc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(Cl)c1OCc1ccccc1 963237328 ODOJFHVJSHTTEJ-SHUZPENHSA-N 766.159 8.190 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]3CCCCN3C)c3ccccc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774905 GVUSWOHSTMOFSQ-WXKBGNPMSA-N 837.715 7.696 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356471270 MUCOHWBULSBLLZ-IHXHZXPDSA-N 731.027 8.536 5 1 KKBF Oc1ccc([C@H]2c3c(O)cc(O)c4c3c(cc3cc5c(cc34)O[C@@H](c3ccc(O)cc3)[C@H]5c3cc(O)cc(O)c3)[C@H]2c2cc(O)cc(O)c2)cc1 2356599019 KIIUAQZEFIVUKI-UCWKJVBNSA-N 678.693 8.181 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356661623 JNTVTBGQHNNOKM-CXPJILFNSA-N 572.918 10.419 5 1 KKBF CN(CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCCNc1ccc2ncn3c4ccc(C(C)(C)C)cc4c(=O)c1c23 3939086 NJFUOLPZUTWQFL-UHFFFAOYSA-N 637.788 6.724 5 1 KKBF Cc1ccccc1[C@H]1C[C@@H](NC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N(CC(=O)NC(C)(C)C)[C@@H](c2ccccc2)C1 26730209 QCYMJCRFLUNCBF-MLKSZZLFSA-N 571.678 5.456 5 1 KKBF Cc1cc(Oc2ccnc3c([N+](=O)[O-])cccc23)ccc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 72172340 VAKDECGAGSARNP-UHFFFAOYSA-N 535.400 7.534 5 1 KKBF O=C1c2ccccc2[C@@](OC[C@H]2CC[C@H](CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 254016483 KLCITVQDFSSVKO-SYZUXVNWSA-N 521.013 5.921 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@H]3[C@H]4[C@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 254051002 KUDVXUBNZGTBHL-HDKPVGLQSA-N 718.799 5.641 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@H]1C)c(C(C)=O)c4C)[C@H](C)[C@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 255224255 KWOZSBGNAHVCKG-CBASVAMVSA-N 889.235 13.481 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587124385 WITLUAFFHIUWTM-ORCRQEGFSA-N 634.206 8.280 5 1 KKBF COC(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1OC 587171961 CRWFKAZYDQCKSB-UHFFFAOYSA-N 768.777 7.791 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257369 IOWWLPBQPHHPSD-TYUKPTCISA-N 822.950 5.461 5 1 KKBF COc1cccc(-c2cc(-c3ccc(OCc4ccc(F)cc4)c([N+](=O)[O-])c3)nc3c2oc2ccccc23)c1 587358891 BPQXKQSRISEXLL-UHFFFAOYSA-N 520.516 7.950 5 1 KKBF CCCc1c(O)ccc2c1O[C@](C)(C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc3ccccc3C1=O)CC2=O 587470809 LZVLRYPEUAKGMU-WHOFMZINSA-N 529.545 5.569 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)c1ccccn1 587611222 FVDASVFYDUEFCH-POURPWNDSA-N 549.564 6.147 5 1 KKBF CC(C)(C(=O)O)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2CCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 587648316 CHSBGHQITYHAKY-UHFFFAOYSA-N 617.746 7.918 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c(=O)c3ccccc23)c(O)c1 587664208 YUDAZPPTVGSVMI-UHFFFAOYSA-N 610.667 6.944 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683952 YFQSACKMWVIPSX-WJOKGBTCSA-N 614.617 6.696 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3cccc4c3N(CCC4)C(=O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797663 ZTPITJOORRSILA-YSVKQWHRSA-N 699.720 5.152 5 1 KKBF COc1cc([C@@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cc([N+](=O)[O-])c1I 963928802 OQCPGUVXDPTKDD-OAQYLSRUSA-N 620.835 5.440 5 1 KKBF COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCC[N+]45CCN(CC4)CC5)cc3F)n2-c2ccc(F)cc2)cc1OC 1772645125 RMXSSKGSTYUERI-UHFFFAOYSA-N 654.779 6.282 5 1 KKBF C[N+](C)(CCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 1566123 JFGUZOULVFOQIA-UHFFFAOYSA-N 556.069 5.911 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2ccccc2C1=O 25987186 CRXYGJUBYBTJCZ-UHFFFAOYSA-N 598.788 5.225 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)c2ccccc2C1=O 25990707 RQFWJKXRIVLGMF-UHUDKZBCSA-N 676.902 5.668 5 1 KKBF COc1ccc2[nH]c3ccc4ccc(NCCN5CCC(C6CCN(CCNc7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 26182605 XBPSZWSLKBPPOD-UHFFFAOYSA-N 744.984 10.227 5 1 KKBF O=C(O)c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 27862642 UFBWYIKVHXCLRC-UHFFFAOYSA-N 545.474 5.159 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCN)[C@@H]3C 66066187 ODSUJCQODAFZIJ-HOFKKMOUSA-N 632.853 7.957 5 1 KKBF Cc1nc(C)c(P2(=O)O[C@H](C)C[C@@H](C)O2)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1 67906323 PFKHLXIJSNUZDT-KAYWLYCHSA-N 698.757 6.870 5 1 KKBF in-vitro O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1 71297108 VLKDMPKIFYJBHK-UHFFFAOYSA-N 513.297 5.931 5 1 KKBF COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O[C@@]3(CO)C[C@]45CC[C@H]6C(C)(C)CCC[C@]6(C)[C@H]4CC[C@H]3C5)cc3c(c12)OCO3 85738767 KFVNSGSGMMBVOZ-FBKAEAMNSA-N 629.750 7.959 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)cc4cc5oc(C)cc(=O)c5c(O)c4c3OC)c2c1 85744299 NIYWIZVIKTZNQP-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF endogenous,in-man CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1CC(C)C 238751520 CTLNRKPAAZLXRT-WIGDIWBUSA-N 813.140 12.893 5 1 KKBF CCN(CC)CCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN(CC)CC)c3cc12 299869386 UPGDREIYOIKSSE-UHFFFAOYSA-N 500.518 6.745 5 1 KKBF Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2cc1Br 586948419 HVWBSSMIKXAILM-UHFFFAOYSA-N 501.362 5.318 5 1 KKBF O=[N+]([O-])c1cc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c2cc1F 586976163 LLQRMLVATPNBPS-UHFFFAOYSA-N 533.195 6.704 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587057490 XRQTUJZSQRPTLN-QHCPKHFHSA-N 557.832 6.593 5 1 KKBF Nc1ncc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(-c2ccccc2Cl)n1 587061243 SLQVGBMBVKFFCA-UHFFFAOYSA-N 575.968 6.205 5 1 KKBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587264966 QPVURFCWKTVUNF-XMHCIUCPSA-N 542.346 5.255 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C)c(C)c3)c2c1 587618115 NMYUFHZVBWKSBI-UHFFFAOYSA-N 547.511 5.752 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCC(=O)N3C(=O)OC[C@@H]3c3ccccc3)c2c1 587620507 DEYKWVKFUGWWFU-MUUNZHRXSA-N 658.664 6.344 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587848539 XGVUYOFFRPOVFR-VERVWZFWSA-N 552.263 7.034 5 1 KKBF CC(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 936070124 AIBOHNYYKWYQMM-KGCNRDJGSA-N 534.872 12.548 5 1 KKBF in-vitro CCCCOc1ccc([C@H]2c3cc(C(C)=O)ccc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1[N+](=O)[O-] 962627624 KTKQOFBINJGUKX-UPVQGACJSA-N 512.559 5.312 5 1 KKBF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCCC2OCC(C)(C)CO2)(c2c3ccccc3cc3ccccc23)N1 962958747 UYACGDXBNZHWBS-ZSQPVGNWSA-N 546.755 8.602 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]([C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)C1 963012954 HOSXTHWBNOJQAI-NCQDULDFSA-N 566.702 5.959 5 1 KKBF CC[C@H](C)COc1cc([N+](=O)[O-])c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963170093 HVFZPLNALQBIMP-OCMWWKOBSA-N 516.900 5.389 5 1 KKBF Cn1cc2cccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2n1 963219447 HPHIXBOPJPBCGF-LITSAYRRSA-N 635.589 5.445 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccccc2-c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230213 XAVJIYPGXXWMDU-CQTOTRCISA-N 657.635 7.225 5 1 KKBF CCOc1cc(NC(=O)CCCCCC(=O)Nc2cc(-c3ccc(C)s3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2 1772627404 MNDZVSFGMQMUNI-UHFFFAOYSA-N 564.664 6.242 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCC(=O)O 1857603017 SBCLXOHKDICKPJ-UHFFFAOYSA-N 672.694 6.548 5 1 KKBF COc1ccc(-c2nc([C@H](c3c[nH]c4ccccc34)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc3c2[nH]c2ccccc23)cc1 1857635868 PPLFSHMABADUBT-MGBGTMOVSA-N 563.617 8.443 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356437359 PKHJWTKRKQNNJE-XHFCRVKJSA-N 584.885 9.518 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)CCC1(C)C 2356640988 AFLAULKQNLOXKW-ZPAWJIGKSA-N 594.924 11.392 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356705764 CSPFTKVVQSYLRS-ZBFUPLGZSA-N 602.900 8.558 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 771490 VYDXTYTYXKYGGQ-AHKZPQOWSA-N 553.999 5.115 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1c(Br)c2cc(Br)ccc2c2ccc(Br)cc12 1559797 JGQMOHXKQWLXDT-JOCHJYFZSA-N 586.206 8.216 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4052069 NNLWNHJWPAIGDW-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF C[C@@H](NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4055891 BZSQOCUTHPMJNY-PZSUSGJMSA-N 511.893 5.085 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccccc1Br 4214236 BXBBYTDKAGEIFL-DHIUTWEWSA-N 532.391 5.416 5 1 KKBF C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](NCc2ccccc2)[C@@H]1O 28477474 BESWMZDSFHPGGD-JMIOMAOHSA-N 558.638 5.482 5 1 KKBF CSc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242452 TXUSMUFYBFYEOX-BPPDEHEISA-N 502.589 5.411 5 1 KKBF C[N+](C)(C)CCCOc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cccc(OCCC[N+](C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 68150072 CODONSXRXCOSII-UHFFFAOYSA-N 694.924 8.940 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCc2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 82150176 ZAGNUHSZSPZNKO-UHFFFAOYSA-N 507.472 5.613 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCc4cccc5c4C(C)(C)[C@@]4(C=Nc6c(ccc7ccccc67)O4)N5C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c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c1ccc(C[N@@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@@+]6(Cc7ccc(OC)c(OC)c7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1OC 253676318 OFHBGKCIXSZVLN-NADLGRRWSA-N 889.150 8.096 5 1 KKBF O=C(c1ccccc1)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1 587037643 LVKAIPCCHLWPBA-UHFFFAOYSA-N 508.584 7.130 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c-2cc1F 587172340 FZBTXAXXCKTHCN-UHFFFAOYSA-N 829.886 7.017 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)CC2=O 587464005 GFBLDNNVSHUXOU-JOCHJYFZSA-N 503.498 7.129 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587506111 NKTTXLYYLLCIDD-ZWVRTZEQSA-N 675.567 7.426 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587575352 JODPCMDAVLUCLW-IGKIAQTJSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(F)ccc3F)c(C(F)(F)F)c2c1 587620187 RPMHXINEWCHEDD-UHFFFAOYSA-N 527.427 5.850 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587711443 KKGLDZPYNVOGDY-KRGCRAHLSA-N 543.311 5.497 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](Cn2c3c(c(=O)n4nc(-c5ccccc5)cc24)CCCC3)(c2ccc(Cl)cc2)N1 963034188 YOFLMQCDXIXYIV-QBPIONHWSA-N 757.294 7.787 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cccnc1-c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963138007 JGIBHKDNNKACMN-MHZLTWQESA-N 510.550 5.044 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCSc3ccc(F)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225722 BAZWPZOUHFCUOM-OOOSNSGVSA-N 657.632 6.348 5 1 KKBF C[C@]1(C2=Cc3ccccc3OC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240869 SKHFZLTWVQMSLP-WJVKJDHCSA-N 649.612 6.160 5 1 KKBF Cc1cccc2c1[C@@]1(c3ccccc3-c3cc([N+](=O)[O-])c4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc1c3c84)c5c76)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963856304 WWFGZOJGAMPWPX-LLRKKZHHSA-N 776.845 10.967 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356411413 ORAKUVXRZWMARG-BAEGBANDSA-N 552.887 11.433 5 1 KKBF CCCCC[C@H](O)CCCCCC(=O)OCC=Cc1cc(OC)c2oc3cc(OC)cc(O)c3c(=O)c2c1O 2356700126 XHMQNLOGSICKAT-FQEVSTJZSA-N 542.625 5.823 5 1 KKBF O=C(NCCc1ccccc1F)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481940 LOUBNDZUBMULDK-UHFFFAOYSA-N 500.313 6.335 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)C(C)(C)[C@H](O)CC1 85776149 KIFXLIDQNLMTHV-CIIZWAMXSA-N 584.885 9.684 5 1 KKBF Cn1c2c(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@@H]3O)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041814 KYDGDSAPWLVOME-IOWSJCHKSA-N 567.594 5.340 5 1 KKBF endogenous,in-man CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165151734 IKSVLEKRPFPKFN-UHFFFAOYSA-N 901.914 9.918 5 1 KKBF Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)C[N+](C)(C)[O-])C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)OCCCC[C@H](C)O2 299839481 YFVYGGZSEKNYEB-DWYUEALBSA-N 746.903 5.773 5 1 KKBF CCCCN(Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587192911 JUGXODWGQBZLLZ-UHFFFAOYSA-N 525.652 8.421 5 1 KKBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587217942 FWKZNOKULRVIHX-OAQYLSRUSA-N 511.582 5.749 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587408595 QJOWZMNUSNYSLK-QLKFWGTOSA-N 603.677 9.622 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587694866 IIVFLTWKDIGVCD-MQJDWESPSA-N 523.790 5.335 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750291 HKORHDOVHVJPDJ-DEXQXJORSA-N 553.428 7.117 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587752007 PNZVJMHHZFQDGI-CHAGWJKLSA-N 576.463 5.826 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@](CCNc2cccc([N+](=O)[O-])c2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963033693 HRHCWNYYMYABQR-FXBDCZLJSA-N 754.584 8.642 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963177699 DJSMDYIRSAELFQ-IIBYNOLFSA-N 516.303 5.808 5 1 KKBF C[C@@H]1C[C@@H]1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219723 IAWKPHPEXWRPBD-ZBMYYBTQSA-N 559.531 5.166 5 1 KKBF Cc1cccc([C@]2(c3ccccc3CN3CCSCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963241528 VNPDUCZFKWIMMR-PIFWXFIOSA-N 800.890 7.927 5 1 KKBF Cc1ccc([C@]2(c3cccc4c3NCc3cc([N+](=O)[O-])ccc3O4)c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)cc1 963586294 VFBLZWBYCBIALW-RRHRGVEJSA-N 729.715 8.584 5 1 KKBF CC(C)=CCCC(C)=CCc1cc(O)c2c(=O)oc3c4cc(CC=C(C)CCC=C(C)C)cc(O)c4c(=O)oc3c2c1 2356514760 LXSXGPPYNXSQPJ-UHFFFAOYSA-N 568.710 8.934 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](OC)[C@H]1O 2356518695 YNIWMLHSONPLJN-PONWFIHTSA-N 759.081 9.844 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356615481 HRQKOYFGHJYEFS-UHFFFAOYSA-N 536.888 12.772 5 1 KKBF CCCCC[C@@H](O)CCCCCC(=O)OCC=Cc1cc(OC)c2oc3cc(OC)cc(O)c3c(=O)c2c1O 2356700127 XHMQNLOGSICKAT-HXUWFJFHSA-N 542.625 5.823 5 1 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)c(C)c2)cc1OC 26493343 WZIBESPOAKAGFO-UHFFFAOYSA-N 553.634 6.073 5 1 KKBF O=C(CCN1CCCC1)Nc1ccc2c(-c3ccccc3)c3ccc(NC(=O)CCN4CCCC4)cc3cc2c1 45261083 GZANZVGJDKAXSR-UHFFFAOYSA-N 534.704 6.509 5 1 KKBF O=c1c2ccc(O)cc2oc2c(-c3c(O)ccc4ccccc34)c(O)c(-c3c(O)ccc4ccccc34)c(O)c12 72178627 KSIMGQLBHZWLOX-UHFFFAOYSA-N 528.516 7.115 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148954 YZCPWAUJBVYSGY-MOPGFXCFSA-N 519.602 5.332 5 1 KKBF O=C(c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1 98083930 UDMIIQOXPNCSHD-MGBGTMOVSA-N 591.627 6.952 5 1 KKBF CSc1ccc([C@@H]2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 103171723 CPMLNKNVOIDFGY-DEOSSOPVSA-N 541.485 8.103 5 1 KKBF O=C(NN1C(=O)/C(=C/c2ccccc2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103172774 QIYIQNAOJZJLRK-JQTKYWOZSA-N 507.571 6.222 5 1 KKBF COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3c(C)cccc3Cl)c2cc1OC 105122280 RCZJNPSVZAQHCN-UHFFFAOYSA-N 579.057 5.670 5 1 KKBF CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O 116616100 JJPMMOQSPNZDRD-GDLZYMKVSA-N 603.594 6.251 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284706 YLUSVJDFTAATNS-APPZWSHVSA-N 600.884 8.970 5 1 KKBF C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)C1 299848629 NISXVBOPQOQMET-SSGKUCQKSA-N 572.714 5.462 5 1 KKBF CN(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 586928907 OBLSVIVDVWXWPX-UHFFFAOYSA-N 590.013 5.319 5 1 KKBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587266078 YYEBRDTVIWZFQP-MPBGBICISA-N 544.446 5.184 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328286 JBFQCUATGDIDNW-XNMGPUDCSA-N 504.901 5.978 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587329227 XNVFOAVOFQLOMB-AHKZPQOWSA-N 524.331 7.049 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587329490 XZAMAIWLTWMOMN-IAPPQJPRSA-N 503.913 6.704 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587681417 XFFUGJNWCRTJGP-SBKAZYGRSA-N 510.157 6.143 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587718218 YWCCZTJVSLXANY-VERVWZFWSA-N 525.296 6.931 5 1 KKBF CO[C@@H](C)COC1CCC(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 587952038 LLEORRQXNWXQFH-VXESANQCSA-N 542.588 5.923 5 1 KKBF CCc1ccccc1NC(=O)C[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962622516 CBTANYIZOYZEIX-KAODMTDESA-N 546.671 6.177 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cc3ccccc3c3ccccc23)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963025166 JOJVAPVYKGSSEH-YQPGIBNTSA-N 534.700 7.194 5 1 KKBF CCCCOc1ccc([C@]2(c3ccccc3OC(C)=O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213255 GSBLJMPIMXZAJJ-BIMBCEMMSA-N 787.778 7.865 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(Cl)c3cc(Cl)ccc3oc2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217839 DDWSTIUXERSIGT-PWUYWRBVSA-N 718.458 6.972 5 1 KKBF C[C@@]1(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240742 RTXXWPAPBVFPRU-XYFQYJLHSA-N 685.558 5.549 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cccc(OC)c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963362940 ATINXLUOJVRSLD-MFMCTBQISA-N 580.593 5.747 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963378564 GSTXKORFUCXIOH-LFGICVIVSA-N 750.782 6.823 5 1 KKBF O=C(NN1CCCCC1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857768433 HSQYBSSUNUOACJ-AREMUKBSSA-N 516.623 5.496 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O 2356556550 FREWEFHGNSZGSU-XPSQVAKYSA-N 600.884 8.821 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356747426 RPYWOLOXAHTZJG-MRJKGBNISA-N 731.027 8.538 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H](C)C(C)C)cc1OCc1ccccc1 2484304 CTYPKZYSUFTFDQ-SFHVURJKSA-N 559.575 6.007 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209949 VNJDHHPXURTIAL-UNMCSNQZSA-N 554.308 6.208 5 1 KKBF O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)C(=O)O)c1c(Cl)cccc1Cl 14963470 XUNCUUFWEVOJJT-FQEVSTJZSA-N 544.778 6.196 5 1 KKBF CCC1=C(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C1=CCC(C(=O)OC)=C(C(=O)OC)[C@@]15CC)C(CC)=C4CC)c(CC)c3CC 28252986 DOGLGLBLRZBUJE-WBCKFURZSA-N 674.886 9.401 5 1 KKBF CCCC[N+](C)(CCCC)CCCn1c(=O)c2ccc3c(=O)n(CCC[N+](C)(CCCC)CCCC)c(=O)c4ccc(c1=O)c2c34 28816933 KFPQMHLJSXENIY-UHFFFAOYSA-N 634.906 5.939 5 1 KKBF Cc1cc2c3c4c(c(O)c5c(=O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@@H](C)O[C@@H](C)C7)c53)[C@@H](C)O[C@@H](C)C4 43552875 BJBFRXDNHVXGCR-CAOSSQGBSA-N 510.586 5.968 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85560868 KNNYOEIGYCQIJO-MFOCWYKOSA-O 805.111 12.016 5 1 KKBF endogenous,in-man COC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 85975137 KJAWBWQJDQHEDL-KQTSZGLPSA-N 640.949 11.858 5 1 KKBF endogenous,in-man COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(\C)CC/C=C(/C)CCC=C(C)C 98209421 FJOCMTHZSURUFA-LTTUBVJQSA-N 568.930 12.787 5 1 KKBF in-vitro COc1ccc(CNc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc3cc(OC)c(OC)cc23)cc1OC 105118902 QXGCFXXMUZEVJD-UHFFFAOYSA-N 604.664 5.115 5 1 KKBF CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 150600760 MYXOSHHXRWCJCA-VMPREFPWSA-N 818.953 6.083 5 1 KKBF O=C(O)C1(C(=O)O)[C@@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%15c%12c(c%20%16)c%21c%15c%23c5c(c68)c%15c%12%11)[C@@]12[C@@H]%22[C@H]%19c1c-%18c2c5c(c13)[C@@H]4[C@@H]7C9=C5[C@@]1([C@H]2[C@H]%17%14)C(C(=O)O)(C(=O)O)[C@]%10%131 150617123 UXJXOYOZCMIBIG-MYESYUTFSA-N 930.798 10.760 5 1 KKBF COc1ccc2oc3c4c(cc(OC)c3c(=O)c2c1)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 150621660 FAZZBVWXPKVMGW-RMUZACSGSA-N 732.779 5.874 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H]4C(=NN(C(C)C)[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C(C)C)[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169305783 BMYFBYFERJMAPA-NOCZPWGESA-N 997.163 12.188 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=CCCCC2(C)C)C(C)(C)CCC1 238748176 TUPZEYHYWIEDIH-LVWCRDBCSA-N 522.861 12.216 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9(Cc%10ccccc%10)CC[C@@]%10%11c%12ccccc%12N([C@H](OC1)[C@H]([C@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@H]8C[C@H]%119 253632893 IXWVDIIFVCHSRO-AUTXSWSKSA-N 767.030 7.697 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1 261517194 DHNSFMNURMJEQV-OAJNDBTHSA-N 893.168 6.196 5 1 KKBF CC[C@@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299839912 TYILJYSZTFNDDP-PNZQNMCCSA-N 845.057 8.508 5 1 KKBF Cn1nc(C(F)(F)F)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587117924 MISLMDAGSCVGGH-UHFFFAOYSA-N 520.423 5.264 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc([N+](=O)[O-])c1 587135747 NPBWUFSCJXZKLB-UHFFFAOYSA-N 508.678 5.906 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4ccccc4-c4ccc5c6ccc7c8ccccc8c(=O)c8ccc(c9ccc1c4c95)c6c87)[C@@H](C2)C3=O 587446312 BXFZSBRNHWKIBY-PSLXYLBZSA-N 616.672 9.522 5 1 KKBF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587531459 GMNXTKODKCFGNF-YACUFSJGSA-N 660.725 10.021 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)[C@]3(Cl)[C@@]4(Cl)[C@@]5(Cl)C(Cl)(Cl)[C@@]6(Cl)[C@]4(Cl)[C@]2(Cl)[C@@]6(Cl)[C@]53Cl)[nH]c2cccc([N+](=O)[O-])c12 587645500 XBETZWAKWZAMCG-JWAUELISSA-N 752.904 6.518 5 1 KKBF O=[N+]([O-])c1ccc(NCCN(CCc2ccccn2)c2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)nc1 1772571854 AKUVHBFCVBYEHM-UHFFFAOYSA-N 576.448 5.496 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3nc4ccc([N+](=O)[O-])cc4n3Cc3n[nH]c(=NCc4ccccc4)s3)n(Cc3n[nH]c(=NCc4ccccc4)s3)c2c1 1857594665 JMDXADDFUSJBIL-UHFFFAOYSA-N 730.796 5.737 5 1 KKBF CCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857768536 JEOIJXVKYVIEPU-HKBQPEDESA-N 664.180 6.607 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C(C)CCC1(C)C 2356728905 XIEKGGUOYWSPPT-DIPNUNPCSA-N 536.888 12.462 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C 2356787269 ULGXMGDBVFOYRY-HKIDPNTFSA-N 570.902 10.627 5 1 KKBF CCO[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1OCC 26252549 DBSCEDCAWDDZPW-TYHGNQNSSA-N 608.868 5.862 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 26473646 LJVDDWUFCWWFKF-FIRIVFDPSA-N 551.595 5.854 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ncc(-c3ccccc3)s2)cc1 82174501 JKTCCLMOVOYWIZ-UHFFFAOYSA-N 509.547 6.183 5 1 KKBF CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 103069288 OPAWLHYHABDDRL-HPHGICGGSA-N 576.720 6.022 5 1 KKBF COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 142903511 BKBKBHAGUFZNFN-MFMCTBQISA-N 550.571 6.735 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 163552846 JQBVPKKOCAUESQ-LJAQVGFWSA-N 666.845 5.932 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C)C(C)(C)CCC1 169364752 KLYNYRJKJWVCIW-LCPSOZJMSA-O 672.864 8.267 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C\C=C(C)\C=C1\C=C(/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(=O)O1 255214196 GWNBJBMUGIZCIP-VWLXYMLYSA-N 588.785 6.637 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4nccs4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587023376 KANSCLBEURDREW-UHFFFAOYSA-N 531.549 6.635 5 1 KKBF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c7cccnc7c7ncccc7c6[nH]5)cc4)nc(O)c23)C1 587038239 NQELYAXQJIIHKS-MRXNPFEDSA-N 528.641 7.219 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587047650 ZRCAEKPJVRALHK-XMMPIXPASA-N 557.434 7.165 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587053458 DEIOXZZFIKTZHI-KRWDZBQOSA-N 552.212 6.105 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccc(O)cc2O1 587575876 LDYLFYCQHCYSKJ-GGXMVOPNSA-N 509.470 5.687 5 1 KKBF CCOC(=O)c1c(-c2c(Cl)cccc2[N+](=O)[O-])[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617624 HHZDBWJFIVVILJ-UHFFFAOYSA-N 574.955 5.291 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Cl)cc3Cl)c2c1 587618025 MHJLKEXPHZQYFQ-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3O)c(C(C)=O)c2c1 587618030 MODHHKXMGOTURT-UHFFFAOYSA-N 515.931 5.114 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc4ccccc4o3)c(C(=O)C(F)(F)F)c2c1 587620163 QSHBCTRUNNLYRT-UHFFFAOYSA-N 559.478 6.044 5 1 KKBF CCc1ccc(C(=O)c2c(C(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587620746 ZTZQQJVPHIXNKR-UHFFFAOYSA-N 529.521 5.617 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729736 IALYJVWMBWBJIR-RKNYENMMSA-N 519.342 5.847 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587736708 BQTPPQNJGJYSAB-NPMABZOXSA-N 597.222 6.304 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587736713 BQTPPQNJGJYSAB-ZLOXQWCVSA-N 597.222 6.304 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587745140 GKXRSFHFYKMALY-SYMDCTMGSA-N 511.347 5.716 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2Cl)(c2ccccc2CN2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215528 BNABILKQNXUOKB-MVNOZWHVSA-N 791.213 7.247 5 1 KKBF COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCc1ccc(Br)cc1 963225425 NEXSEHMPKDEIHI-ZJJOJAIXSA-N 796.583 7.909 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963227469 CHDWYIJRYDPUHB-OVRSDCNBSA-N 752.689 6.512 5 1 KKBF COc1cc(OC)c([C@@H]2Oc3ccccc3C(=O)[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963228611 SVHLJMJVFWJZPD-KIVJOCTKSA-N 803.733 6.707 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(c1ccc([N+](=O)[O-])cc1)c1oc2ccc([N+](=O)[O-])cc2c1C 963610419 PLZDWTCZAHNKPI-RXAIFQJESA-N 503.511 5.401 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772639837 KJHJETROULACFW-LUYPYDKDSA-N 889.811 8.137 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC)c(OCCCC(=O)O)c4)c4nc(cc5ccc2[nH]5)CC4)C=C3)cc1OCCCC(=O)O 1857590760 HASGIEVFTQAZKP-UHFFFAOYSA-N 728.802 8.109 5 1 KKBF CC[N+](C)(CC)CCCOc1c(-c2ccc(OCC=C(C)C)cc2)oc2cc(OCC=C(C)C)cc(O)c2c1=O 1911571080 LAGORUZWPBUQGY-UHFFFAOYSA-O 550.716 7.111 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4cc5ccccc5nc34)cc2)cc1OC 26488768 VGKBCXJCSDMYPT-UHFFFAOYSA-N 535.644 6.211 5 1 KKBF CC[C@H]1CC2(C[C@@H](CC)N1Cc1ccccc1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1 28971327 BZVYNWIKIPFNTB-PUEMECIWSA-N 526.637 6.156 5 1 KKBF Cc1cc(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)[C@H](C)CN(C)C)ccc1[N+](=O)[O-] 49605129 JZEUHRBMVAVHSY-AREMUKBSSA-N 643.810 5.294 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560627 JBDSFHCTIZFJOW-IJZSCEKBSA-O 805.111 12.016 5 1 KKBF endogenous,in-man CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 95549831 MXOFKDCWHWRLIS-UHFFFAOYSA-N 829.013 12.481 5 1 KKBF S=c1[nH]nc2c3c(c(-c4ccc(Cl)cc4)nc4ccccc43)c(-c3ccccc3)c(-c3ccccc3)n12 98085423 WPWHYYSHXHNRCF-UHFFFAOYSA-N 515.041 8.748 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105190670 ZZJZBSZPMNOWPA-SPCUFACSSA-N 580.541 8.632 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)N(c2ccccc2)c2ccnc3ccc(-c4ccc(O)cc4)cc23)ccc1C(F)(F)F 473090787 PGCABPCUQLRAIA-UHFFFAOYSA-N 565.529 7.061 5 1 KKBF CCCCCOc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1Br 587035924 XLVSUOAREUUQNP-UHFFFAOYSA-N 569.506 8.231 5 1 KKBF COC(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2n1 587172657 JJLHWFOKEXAYML-UHFFFAOYSA-N 739.739 7.178 5 1 KKBF CCCC[C@@H](c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201384 YOALWCDKVDYLTQ-VWLOTQADSA-N 502.546 6.722 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)C(F)(F)F)cc1 587619466 FVBUYXAKQWNDSB-UHFFFAOYSA-N 599.490 5.941 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@@]4(Cl)C2(Cl)[C@@]6(Cl)[C@]53Cl)[nH]c2cc([N+](=O)[O-])ccc12 587645359 RTJFEZMHOTWLNT-JYYMYXJASA-N 752.904 6.518 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680428 NZQGETGLCBIGNJ-XMHCIUCPSA-N 520.196 6.085 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc([N+](=O)[O-])cc1 587749201 CNZWXCOMBHUWTM-SHACYNPGSA-N 501.352 5.708 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 587861161 KZKMCHOSVVKHAV-UHFFFAOYSA-N 550.291 5.182 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1[N+](=O)[O-] 963029429 UTCKELYUARVKJL-BFGHFXMOSA-N 640.652 6.411 5 1 KKBF Cc1cccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963212430 DTPAKBLPLYKASM-SCAVLVJOSA-N 716.659 6.978 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(CN3CCCCC3)cc2)(C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222649 LKMGHZRFIDKFTP-HXOSKORISA-N 732.790 7.499 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21c2ccccc2C(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963636058 ONRAENZCEXJMQW-IAQAZVPISA-N 546.583 5.526 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3[C@@H]4C=CC[C@]56C[C@]7(CC[C@H](CCc8ccc9cc%10ccccc%10cc9c8)C7)[C@H](O)C[C@@H]5[C@H](O)C[C@H]([C@@H]46)[C@@]34C=C[C@@]1(CC4)[C@@]2(C)O 2356853754 RIXHLFNYHXSUEB-MCXTWKGXSA-N 738.069 9.490 5 1 KKBF Cc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c1 44305063 VWXAERUCKVMGCA-UHFFFAOYSA-N 594.760 5.893 5 1 KKBF O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 96914506 RMIAHRJNAHTQKW-UHFFFAOYSA-N 557.209 5.830 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccc(OC(F)(F)F)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 105191044 SNKJUHGBGQHBIZ-UHFFFAOYSA-N 541.530 7.259 5 1 KKBF O=C1[C@H]2C(c3ccccc3[N+](=O)[O-])=[N+](c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4O[N+](c5ccccc5)=C(c5ccccc5[N+](=O)[O-])[C@H]4C3=O)cc2)cc1 150614508 NMWVJDTUFGFLLU-TXJVJZIDSA-N 840.805 6.367 5 1 KKBF CC1(C)CCc2c(cc3oc4c(O)ccc(N[C@@H]5c6c(cc(O)c7c(=O)c8ccccc8[nH]c67)OC(C)(C)[C@@H]5O)c4c(=O)c3c2O)O1 155091608 XQKGYPAISSJDEM-ANHUGMMASA-N 636.657 5.846 5 1 KKBF Cc1cccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)Nc2cccc(C)c2)c1 169312902 KELBZCDROOEJLS-UHFFFAOYSA-N 531.572 6.569 5 1 KKBF CCC[C@H](CC)OC(=O)[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](CC)CCC)NC(=O)OCc1ccccc1 169339568 XRUFIMADJGLPLH-VJLHXPKFSA-N 775.878 5.515 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 299812006 KMSFONJYUATCJB-BSEFOIEPSA-N 873.192 13.026 5 1 KKBF COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(C)cc34)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 299830731 PIZUWTWFZXUFDP-QUNTYYFUSA-N 548.624 5.025 5 1 KKBF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)C(C)C)cc1 586936658 JJVUYLSURFRMQW-RUZDIDTESA-N 500.624 5.181 5 1 KKBF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)nc2n1 587115584 QKERYAVQFISCGM-UHFFFAOYSA-N 515.315 5.699 5 1 KKBF N[C@@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@@H]1c1ccccc1F 587157325 SNBHLJBMYAUXSI-DFXYEROKSA-N 521.504 5.326 5 1 KKBF Nc1c([C@@]2(c3ccc(Br)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)oc2cc([N+](=O)[O-])ccc12 587502390 KTWSSIYCVOAZPI-MHZLTWQESA-N 533.378 6.474 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(CCC(=O)O)c2c1 587618383 PERWBHQLQALLQG-UHFFFAOYSA-N 564.403 5.877 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(CCNC(=O)OC(C)(C)C)c2c1 587620444 BYQBYKCRJVPBMA-UHFFFAOYSA-N 566.636 5.620 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587677004 JQHZSYIDURWUIZ-CFMSYZGJSA-N 510.157 6.143 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21 587690980 AOXSAHBAJQZLSW-WVDJIFEKSA-N 520.182 5.534 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](/C=C(\NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625401 NDPVRNYOBQMVJA-PMEOVXBUSA-N 633.502 5.259 5 1 KKBF CCOc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242189 XKHGYUDDBYSMSZ-YTMVLYRLSA-N 625.590 5.957 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)=C[C@H](O)CC1(C)C 2356478799 SYNAJGXENWULAN-VXMGAWDISA-N 584.885 9.518 5 1 KKBF COc1cc(OC)c2c(O)c3c(c(-c4c5cc(OC)cc(OC)c5c(O)c5c(=O)cc(C)oc45)c2c1)O[C@](C)(O)CC3=O 2356761753 ZZQHIJBWKLPGSP-YTTGMZPUSA-N 588.565 5.194 5 1 KKBF CC[C@H](C)Oc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](OC)[C@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C(=O)O)cc2)c(OC(C)C)c1O 2356859704 SDUQIQZQDLXYQH-OAIOBMMDSA-N 934.912 6.557 5 1 KKBF C1=Cc2cc3cc(-c4cc5cc6nc(cc7ccc(cc8nc(cc4[nH]5)C=C8)[nH]7)C=C6)c(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3 64625105 CKRCDHXXHGBZOW-UHFFFAOYSA-N 618.704 9.292 5 1 KKBF in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559225 OWTOQHAPCYFEFX-ZUKCAKFPSA-O 803.095 11.792 5 1 KKBF endogenous,in-man CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]12O[C@@]1(C)CCCC2(C)C 100735898 WZKNIMMWWQHMCG-JTDGANAUSA-N 552.887 11.673 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccc(Cl)cc2)N1 102274028 SNWLOUZWJOYOIE-HSZRJFAPSA-N 571.884 6.857 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 105164651 HWFZMKVYCYPJLM-WOLFRULKSA-N 507.679 6.289 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190649 QFAHQAKVYYOZLC-VWKIKIOWSA-N 571.703 7.342 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190665 MVLUTBIWWXDWLJ-KQZCLQPXSA-N 541.677 7.334 5 1 KKBF CCOC(=O)c1cnn(-c2ccc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2)c1C(F)(F)F 587114719 GHKGFWNPQIPFBV-UHFFFAOYSA-N 524.253 5.282 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C1CCCC1 587223432 BAHPBKSHBZOGJB-MUUNZHRXSA-N 569.614 6.601 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587547826 UULVKMZUJLMUJS-KCWPFWIISA-N 517.877 5.557 5 1 KKBF CCOC(=O)c1c(-c2c(F)c(F)c(F)c(F)c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619505 HWCZKWMJCZDMTB-UHFFFAOYSA-N 585.463 5.425 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccs3)c(C(=O)C(F)(F)F)c2c1 587619637 KWHSCAPDSUDNCO-UHFFFAOYSA-N 525.486 5.359 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1 587748860 WUQIWVXSXVQNJM-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587848026 VZLNMZMZEQMZNS-VERVWZFWSA-N 507.812 6.925 5 1 KKBF CC(=O)Nc1ccc([C@]2(C)NCCc3c2sc(C)c3C)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 963016093 XIUZDKSVYJGROG-XIFFEERXSA-N 634.705 6.775 5 1 KKBF CN1C(=O)C[C@@H]2CN[C@@](C[C@H](Sc3ccccc3N)c3ccc([N+](=O)[O-])cc3)(c3ccccc3)c3cccc1c32 963038801 ZZWIGLBMBLSKRJ-RDAXGROASA-N 550.684 6.398 5 1 KKBF O=C(O)[C@@H]1CCCC[C@@H]1C[C@@]1(c2cccc([N+](=O)[O-])c2)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963042327 RNNYOYAWUHAMIQ-DXVSJTPUSA-N 696.703 7.658 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963776070 LZRLJFKTPORQOP-NDEPHWFRSA-N 583.519 5.523 5 1 KKBF CCCNC[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CNCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772572365 WGPYVPWVJYQTFO-DQEYMECFSA-N 640.818 5.156 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772574378 DHRMWUCZCKSJQI-FOQZPGKDSA-N 914.390 7.700 5 1 KKBF C[N+](C)(CCCNc1cc(F)ccc1Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1 1857561413 QIOPWDXBCPUEEA-UHFFFAOYSA-N 515.402 7.974 5 1 KKBF CS(=O)(=O)N1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)cc2)CC1 1857649720 FJVISJTXKSHORY-IADYIPOJSA-N 652.751 5.364 5 1 KKBF COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@H](C)OC(=O)c6ccc(O)cc6)c(c(c1C[C@H](C)OC(=O)Oc1ccc(O)cc1)c23)c54 2356461221 YKIDYBKDGUBCOP-PMACEKPBSA-N 806.773 6.687 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356467865 HLVUXUXYJGWECZ-JUTBFOALSA-N 747.026 7.507 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356477224 YMNKXGQZDVGTFM-VHIWQIFYSA-N 600.884 8.970 5 1 KKBF Cc1ccc(Cn2c(CCNc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(=O)NCCCO)ccc32)cc1 59932979 QHTIEXISKXZGQJ-UHFFFAOYSA-N 605.120 5.845 5 3 KKBF CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 95568390 QKKYMBQXJHDZQF-NDEPHWFRSA-N 669.760 5.088 5 3 KKBF O=C(Nc1ccccc1)c1csc([C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2cccc3ccccc23)n1 29227866 FLKCYAYSWJBUPP-VWLOTQADSA-N 522.586 6.171 5 1 KKBF O=[N+]([O-])c1cc(NC(P(=O)(Oc2ccccc2)Oc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)ccc1F 72182888 SLKMKHFLHDDCRV-UHFFFAOYSA-N 634.493 9.132 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 95607105 RMABJXDRZPHEJF-UHFFFAOYSA-N 756.900 8.081 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 95913368 DYUUPIKEWLHQGQ-PDOQOGMNSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro O=[N+]([O-])c1cccc(-c2cc(CN3C[C@@H]4CC[C@@H](C3)N4Cc3ccnc(-c4cccc([N+](=O)[O-])c4)c3)ccn2)c1 100068071 NPDBDOCCYYTVIN-NSOVKSMOSA-N 536.592 5.476 5 1 KKBF CC1(C)Oc2cc(O)c3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 150628279 UOLYTWHGTVZMLC-BLQXPIHCSA-N 688.726 5.563 5 1 KKBF CN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165425874 WQDZAOQBJSKZOT-UHFFFAOYSA-N 875.920 9.352 5 1 KKBF COc1cc2c(cc1Oc1c(O)c(OC)c(OC)c3c1ccc1cc(O)ccc13)CCc1cc(O)cc(OC)c1-2 238788304 WLUBUHFCOXBHHD-UHFFFAOYSA-N 540.568 6.702 5 1 KKBF O=C(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 253660098 NUYRCKIGHHHFQF-DYLDINJNSA-N 823.866 6.465 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 255260347 QABFXOMOOYWZLZ-HUFGLYCYSA-N 536.888 12.318 5 1 KKBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1 586944565 NANIBKQCFSCIRL-UHFFFAOYSA-N 507.575 5.007 5 1 KKBF COc1cccc(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(Cl)c2)c1 587052607 XYGWVMUCFYWVKC-UHFFFAOYSA-N 589.003 7.841 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587548373 WLAZJTOSCWASAZ-LBNVMWSVSA-N 501.922 6.476 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587605725 DYKCNFRNPFYCIF-NAKRPHOHSA-N 563.540 5.088 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729733 HYRCZVYNSVLXSY-RZFZLAGVSA-N 519.342 5.847 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] 587858960 DWFJGPFFWYYMMG-UHFFFAOYSA-N 563.419 5.962 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 587865870 MTWRALSOAIZXCQ-UHFFFAOYSA-N 513.476 5.426 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/C/C=C/C/C=C\CCCCC 685933184 INJQVJGRRCTICK-BVRQKIOOSA-O 859.203 13.353 5 1 KKBF endogenous,in-man O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(F)cc1)Nc1ccccc1[N+](=O)[O-] 1772574474 OQFSYLDNLSIWKZ-UHFFFAOYSA-N 552.150 5.659 5 1 KKBF COc1ccc([C@H]2C3=C(COC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1 1772587336 ALWMHTIDUQOVGQ-AREMUKBSSA-N 513.546 5.404 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5CCCN5[C@H]5COC5(F)F)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772624764 NYJUMZMXSVCUHL-QWQUTFOFSA-N 946.474 8.608 5 1 KKBF COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)C12CC3CC(CC(C3)C1)C2 1857536376 BJMLNKOCIDQUMB-UHFFFAOYSA-N 522.621 5.891 5 1 KKBF O=[N+]([O-])c1cccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)c1 1857636917 HWEKZIXWPRSREY-UHFFFAOYSA-N 580.431 8.761 5 1 KKBF NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 66148586 JQRNJIHSVCORRL-JOCHJYFZSA-N 531.451 5.158 5 3 KKBF O=C(O)c1cn(-c2ccc(F)cc2)c2nc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O 28867402 PUMZAHUMSPAOMO-MUUNZHRXSA-N 614.033 5.696 5 1 KKBF CCCCCc1cc2ccc3c(O)c4c(cc3c2c(O)c1C(=O)O)C(C)(C)c1cc(OS(=O)(=O)O)cc(O)c1C4=O 31707450 PFBKOGZUHMKYFK-UHFFFAOYSA-N 580.611 5.593 5 1 KKBF biogenic C[N+](C)(CCCCCC[N+](C)(C)CCn1c2ccccc2c2nc3ccccc3nc21)CCn1c2ccccc2c2nc3ccccc3nc21 49889445 VBOOTTOFKQKSDE-UHFFFAOYSA-N 664.902 8.202 5 1 KKBF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccc([N+](=O)[O-])cc1)CC2 53084467 OFHATWPEJUVRKL-NRFANRHFSA-N 508.596 5.147 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149014 SEPQUFOBBQSVHD-OALUTQOASA-N 508.022 6.011 5 1 KKBF O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 95606069 OEVKBFPVPFMFEK-FNNZQJQASA-N 778.259 6.453 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\C2=C[C@@H](C)[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 98209660 YRMDXLDAZBQLBK-DEJBQVNESA-N 568.886 10.403 5 1 KKBF in-vitro CCOc1ccc(CCNc2ncc(C(=O)NCCc3ccccc3OC)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105165039 BUOCOJKTFGPIOI-UHFFFAOYSA-N 571.634 5.095 5 1 KKBF C[C@@H]1[C@@H]2c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%13c%13c%18c%19c%20c%21c(c3c3c5c8c5c3c%21c%19c3c%13c%12c9c35)[C@@]23CC=%20[C@@]3([C@@H]2C[N+](C)(C)C[C@@]%162c2cc3c5c(c2-%15)[C@H]([C@H]%14%11)[C@]2(C[N+](C)(C)C[C@@]7%102)C5=C6[C@@H]4[C@H]31)[C@H]%17%18 169352366 WHAFRQRFFOYWQH-MSASCRSBSA-N 867.023 11.804 5 1 KKBF O=C1c2ccccc2[C@](OC[C@H]2CC[C@H](CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 254016478 KLCITVQDFSSVKO-IEOSBIPESA-N 521.013 5.921 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 255250312 OAIJSZIZWZSQBC-OKNHQTPQSA-N 536.888 12.938 5 1 KKBF O=C(O)/C=C\c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586881772 YVCLHDPURFPWNP-YHYXMXQVSA-N 518.481 5.610 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(I)cnc3[nH]2)ccc1Sc1nc2ccccc2s1 587037646 LZDHFJASOHJIGE-UHFFFAOYSA-N 531.360 5.899 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055207 KZCULLVCQMLSTB-NRFANRHFSA-N 530.415 6.531 5 1 KKBF O=[N+]([O-])c1ccc(Oc2ccc(-c3nc4cc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)ccc4[nH]3)cc2)cc1 587273031 ZAHIIJOHDSGYNY-UHFFFAOYSA-N 554.506 6.750 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587659171 YPROFQYVPYBFMQ-UHFFFAOYSA-N 564.526 5.049 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(Cl)cc3)c(=O)c3ccccc23)cc1OCC 587669728 NKRJHSLEBDVLNK-UHFFFAOYSA-N 621.071 6.213 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587709460 AEZVYGCTBBHFNP-RKFFSXRUSA-N 543.311 5.231 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(OCc4ccccc4)ccc3O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587782560 PYSRPJLLMIIHRB-UHFFFAOYSA-N 570.557 6.797 5 1 KKBF Nn1c(SC[C@]2(c3ccccc3)NC3(CC3)Cc3ccc(Br)cc32)nnc1-c1ccc([N+](=O)[O-])cc1 961611091 CTTNJVHCWNDLFF-AREMUKBSSA-N 563.481 5.044 5 1 KKBF C[C@@]1(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008480 CWSRGRFFYGYQCK-NEKDWFFYSA-N 581.412 5.779 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(CN3CCC4(CC3)OCCO4)cc2)(c2cc(Cl)cc(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226723 PRDKSOKAMFDGDQ-RKNQDKJLSA-N 881.722 8.407 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2C(F)(F)F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227726 DUIWMRJHZJNNRA-FKAPRUDGSA-N 717.531 7.294 5 1 KKBF COC(=O)[C@@H]1C(=O)N[C@@H](c2ccc(Br)cc2)C[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963231674 YKWAKXCPHGJJAY-NTKBOEQSSA-N 801.559 5.477 5 1 KKBF COc1ccc(C(=O)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](SCCN)c2ccc(OC)c(OC)c2)c(OC)c1 1772578053 WTXPOQBWHAOADY-AHKZPQOWSA-N 526.611 5.029 5 1 KKBF O=C(NCCCCCCOCCCC[C@H]1CCC[C@@H](Cn2cc([C@@H]3CCC[C@H](CCCCOCc4ccccc4)O3)nn2)O1)c1ccc([N+](=O)[O-])o1 1772610620 MTOASIBLUNHPRS-RRNXAADDSA-N 723.912 7.892 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Br)cc32)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857571179 NSAXMHPVGPTXQW-OIHKZJFISA-N 679.535 5.340 5 1 KKBF CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCCCCCCn3cnc([N+](=O)[O-])c3)n12 1857637141 VYTDPZCYTHZMJH-UHFFFAOYSA-N 575.735 8.057 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=CC=C(C)C=C1C=C([C@@H]2C=C3C(C)(C)C[C@@H](O)C[C@@]3(C)O2)C(=O)O1 2356541377 RWIFCBRKLSVYBB-WSWBNUSOSA-N 588.785 6.637 5 1 KKBF CCN(CC)CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 3917972 GYMNTCKUAQFLAA-DNGXXSEMSA-N 544.530 7.813 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 3942185 RMHXBGPZGBVWTG-UHFFFAOYSA-N 634.736 6.151 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1c1ccccc1)CCCN1C(=O)c2ccccc2[C@H]1c1ccccc1 26271974 OLZWEMQIYGIGSG-NCRNUEESSA-N 672.958 7.971 5 1 KKBF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O 29217193 JBOZISILCXWMLQ-MBYKYYSPSA-N 630.698 5.061 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163401 WPTWOZJEPKDWFR-UHFFFAOYSA-N 525.531 7.379 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(N3CCCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 82163652 YQFRUBBJSPREPL-UHFFFAOYSA-N 512.422 7.139 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163921 MBPDSRGZYCEPMI-UHFFFAOYSA-N 506.006 7.056 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5ccnn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 95584991 DSMFDLUIJPJYMN-PGUFJCEWSA-N 837.472 8.753 5 1 KKBF COc1cc(-c2c3nc(c(N4C(=O)CC[C@H]4C(=O)O)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC 96914192 XEEUGBDNMCPNAZ-YTTGMZPUSA-N 769.811 7.621 5 1 KKBF CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1 96928313 LXSXCIYVAJUOHX-UHFFFAOYSA-N 570.021 5.038 5 1 KKBF O=c1c(I)cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c(O)c(I)c3oc-2c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c1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586939528 VQVHFURYQHJNAZ-LJAQVGFWSA-N 618.067 6.174 5 1 KKBF Cc1ccc2c3c(c4c(nc13)[C@@H](C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)CC4)-c1ccccc1C2=O 586992986 JHHCWVQPUPSFHP-DEOSSOPVSA-N 530.458 6.163 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587054694 LOGBGMSJCQOICH-GDLZYMKVSA-N 627.009 6.534 5 1 KKBF Ic1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1I 587179585 YIRZPGLASWHFNI-UHFFFAOYSA-N 546.149 6.746 5 1 KKBF CC(C)(C)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587576970 QKJXZTQQRFGFOH-UHSQPCAPSA-N 511.530 7.093 5 1 KKBF O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587658954 VZXOIAUEUFZOJE-UHFFFAOYSA-N 510.568 7.763 5 1 KKBF CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(/O)OCCN(Cc1ccccc1)c1ccccc1 618011843 PQOJHHOHHIVRNY-YVRSOEOTSA-N 631.666 8.144 5 1 KKBF C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc2c(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3oc2c1 653823868 WBTJNJAPZSOHBL-COPRSSIGSA-N 534.653 5.283 5 1 KKBF CCOc1ccc(NCC[C@]2(c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1 962671562 DTGHQNKSBNEWIZ-UMSFTDKQSA-N 649.666 7.474 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CCC[C@@H]2c1ccc([N+](=O)[O-])cc1 962982446 AMKFJPHCOXTTCQ-FYBSXPHGSA-N 549.023 6.086 5 1 KKBF C[C@]1(c2ccc3ccc4ccccc4c3c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079397 KLDYVZQRFIQUHY-BNWXBWDBSA-N 775.794 10.213 5 1 KKBF COc1ccc2c(c1OC)[C@](C[C@H]1CC[C@@H](C(=O)O)C1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1N)CC2 963135947 DKWSGNJIOBBAPC-RWQLPTIWSA-N 559.619 5.027 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2nc3c(s2)C[C@@H](c2ccccc2)CC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215026 APICEBKJIMFLDX-SZMYVOQXSA-N 718.744 7.287 5 1 KKBF CCN1C(=O)[C@H]([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)c2ccccc21 963215485 BJODVNPFVSESCP-JIBHKBFHSA-N 706.664 5.550 5 1 KKBF CCOC(=O)c1cccc([C@]2(c3cccc(I)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963222080 YKPZIOORRAXSFX-QQLMSYFVSA-N 855.594 7.542 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)C)C1(C)C 2356428945 DFDWGGSDLBSJMW-JCGOJSMZSA-N 605.007 14.210 5 1 KKBF CC(C)[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28469361 NOUWGKBFWDKEIW-XEVVZDEMSA-N 676.195 5.158 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100772308 KCYOZNARADAZIZ-VTZWZMMHSA-N 584.885 9.999 5 1 KKBF endogenous,in-man O=C(N[C@H](COCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104967613 ROAAAZADULKIDT-JOCHJYFZSA-N 600.575 5.249 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCc3cccs3)c2cc1OC 163911765 XCAINVAYSRQQAP-UHFFFAOYSA-N 672.852 7.476 5 1 KKBF Cc1ccc(NC(=O)c2nn(-c3cccc([N+](=O)[O-])c3)c(-c3ccccc3)c2C(=O)Nc2ccc(C)cc2)cc1 169312904 WWEFLLWEDWVRNY-UHFFFAOYSA-N 531.572 6.569 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 255221226 JKQXZKUSFCKOGQ-GFDQKGKMSA-N 568.886 10.547 5 1 KKBF CS(=O)(=O)c1ccc(C(=O)CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586927633 WIPRRISYXRCQBD-UHFFFAOYSA-N 582.590 5.064 5 1 KKBF COc1cc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586995348 KQXYXKMZPKLSBQ-UHFFFAOYSA-N 531.750 5.580 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c2o1 587186762 SFYRNQVPVKLJDM-UHFFFAOYSA-N 587.128 5.247 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)c(C)c1[N+](=O)[O-] 587267076 FEOLOMOJOCKGSY-UHFFFAOYSA-N 537.001 5.454 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4cc(O)ccc4-c4c5cccc6c5c(c5cccc1c45)-c1ccc(O)cc1C6=O)[C@@H](C2)C3=O 587451748 RESNXUWLNZDZII-SXSCYYOBSA-N 574.588 7.296 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587575844 KYWUENKFFXMKFR-UHSQPCAPSA-N 527.485 5.274 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c(OC)c1 587748297 UHJGXNSSWWJWKP-RZFZLAGVSA-N 545.361 5.708 5 1 KKBF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587953153 GDOBLXJUSORYIO-PXLJZGITSA-N 712.667 6.670 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C 936070126 BIPAHAFBQLWRMC-HBZHEMORSA-N 568.886 10.259 5 1 KKBF in-vitro O=C(O)c1ccc(-c2ccc([C@H]3c4ccccc4C[C@@H](C(=O)O)N3C(c3ccccc3)(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)cc1 963089636 GOFQGNHRHIUAFS-ZESVVUHVSA-N 660.726 8.353 5 1 KKBF COC(=O)COc1ccc(Br)cc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225884 CARPUZGJTXVNDF-YZNIXAGQSA-N 748.495 5.873 5 1 KKBF COc1ncc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963228510 SNQFWLXSIFPILG-BDYUSTAISA-N 626.578 5.270 5 1 KKBF COc1ccc(-n2cccn2)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963236868 NCNJLFJFHBOTKL-IGYGKHONSA-N 677.626 5.753 5 1 KKBF O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 1772628832 SVJHNFDWKDAVEM-UCQKPKSFSA-N 516.966 6.337 5 1 KKBF CC(=O)N1N=C(Cn2cc(-c3nn(-c4ccncc4)cc3-c3nnnn3-c3ccc(C(F)(F)F)cc3)c3cc(Cl)ccc32)O[C@@]1(C)c1ccc([N+](=O)[O-])cc1 1857550228 MKQNQBUBQUXJEN-DHUJRADRSA-N 768.116 7.177 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(Cl)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4 1857606412 IAXOUQMLCIVSNH-LIGDEFGWSA-N 778.132 9.292 5 1 KKBF COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1O[C@@](C)(C=Cc1c(O)cc3oc4c(OC)cccc4c(=O)c3c1O)CO2 2356532747 WGDMAYIQPVHOTQ-XIFFEERXSA-N 612.543 5.289 5 1 KKBF COC(=O)C=CC=C[C@@H]1[C@H](C(C)=CCOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=C[C@H]2[C@H]1[C@@H](C)CC[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1 2356812868 SCAUWGVIPCQQOB-YEIXMOGXSA-N 658.704 6.972 5 1 KKBF O=[N+]([O-])c1ccc(CCCCN2[C@H]3CC[C@@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 13470732 OQVGLYZCDKTGJW-ULJKERAFSA-N 506.593 6.997 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558589 OUAMUEKHWHGDGC-SNRQWJDGSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(=O)c7cccc8cc9ccccc9cc78)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14 95615860 SVQZMDGNMSSNQC-RTGUBXAMSA-N 775.939 6.307 5 1 KKBF O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2c1 150588858 QFCFITRKZASJMI-UHFFFAOYSA-N 660.517 7.887 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC 169627255 XCPMIPMQGSWTOF-VCKCOXFYSA-O 765.046 11.070 5 1 KKBF CCCN1C(=O)c2ccccc2[C@@]1(OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1)c1ccc(OCOCC[Si](C)(C)C)cc1 169874146 JFQSWXHKGFHDGF-HKBQPEDESA-N 607.736 6.786 5 1 KKBF COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCC(=O)NO 205368558 LYXOBSREVZDKST-UHFFFAOYSA-N 606.582 5.336 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N@@+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 253635508 MKZBCJVAPJMUCL-DKSDCYBHSA-N 749.138 8.715 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]2[C@H](C)C[C@H](O)CC2(C)C)C(C)(C)C=CC1 263638898 XWCDDBQYPIYKQE-FWRDXIMVSA-N 552.887 11.288 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3 473112479 DZSLVRSYGSLEGV-OHMDNWSXSA-N 899.147 7.140 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201034 ULZHTAJRUYMVQE-DZUVLVPSSA-N 617.749 9.397 5 1 KKBF COc1cc2c3c(c1)O[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]4CCCCN4C)c4ccccc14)[C@@H](C2)C3=O 587429017 SFEYHTZRDNAGQC-SXHKARENSA-N 663.512 6.338 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1 587751443 MKNYTJVYVXCNFV-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587789041 BBACNARIUPMROQ-RFXYEXODSA-N 800.677 9.400 5 1 KKBF CC(=O)Nc1ccc([C@]2(C)NCCc3cc(-c4ccccc4)ccc32)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 962662924 MSHGOOBOCINEDW-LDLOPFEMSA-N 676.720 7.763 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CSc2nnc(CN3c4ccccc4Sc4ccccc43)o2)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228996 GIRXQAMLEJERGV-QURCADOPSA-N 941.400 10.344 5 1 KKBF CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963230410 YAPWAWPYNQFURA-RCXRBBLNSA-N 762.124 6.551 5 1 KKBF CN(C)CCCn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(-c2ccc(Br)cc2)n1 1772654048 RGVXEQQYDKZODM-UHFFFAOYSA-N 526.442 5.904 5 1 KKBF CC(C)=CCC[C@H](C)CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC[C@@H](C)CCC=C(C)C 2356462829 GMJBUMYIDFXVIA-UWXQCODUSA-N 544.952 13.546 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 19685792 XVIXARVAOCTOLU-LEPUAGDTSA-N 610.711 5.793 5 3 KKBF in-vivo CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccccc1F 4204676 ZSBGMFMWLUDLGU-UKILVPOCSA-N 511.937 5.237 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4208758 GDMXLXWWXLZYAW-LADGPHEKSA-N 579.915 5.572 5 1 KKBF CCCCCCC(CCCCCC)CCCCCCCCCCCOC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC 28231868 YOTNSUVVHVDSAH-XIFFEERXSA-O 608.906 9.316 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174241 JHFCETYKTVQTPL-GAJHUEQPSA-N 501.612 6.842 5 1 KKBF Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCCO[N+](=O)[O-])cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95615547 PBMDQVYHIXRGJK-UHFFFAOYSA-N 761.882 11.836 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)C1 105175860 JRIWZUXVUBQCDM-ROECFKKCSA-N 505.663 6.185 5 1 KKBF CN(C[C@@H](CCN1CCC2(CC1)CNC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 150608519 WUTZHHWRWJONHO-JOCHJYFZSA-N 631.582 5.473 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625714 HKTXFVWXZLHUBT-RMUZACSGSA-N 716.780 6.174 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169355809 UEFHFKKWYKVLDC-MAVZOTGXSA-N 941.088 6.433 5 1 KKBF in-man COc1cc2c(cc1OC)[C@H](c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)C[C@H]3C=C(C)C[C@H]4C3)nn1)CC2 194824588 KMVDTWJIMOFUSQ-LHASYLDASA-N 776.382 9.264 5 1 KKBF CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 195435626 ZVSVCQRFPGISBM-ZIDLCDAYSA-N 672.727 5.857 5 1 KKBF O=S(=O)(O)c1ccc(/N=c2/cc3n(-c4ccccc4)c4ccccc4nc-3c3ccc(S(=O)(=O)O)cc23)cc1 263614591 NWBXPDOXNZWLJI-GNVQSUKOSA-N 557.609 5.009 5 1 KKBF in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912123 UMLZPAVZQXMZKJ-CRJKOOOYSA-N 638.765 5.057 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012742 YWWIVZFWEWAIHA-SBHYWBQPSA-N 563.055 6.289 5 1 KKBF COc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C(F)(F)F)c1 587096710 ASCNGWIDNZZVCN-UHFFFAOYSA-N 546.457 6.539 5 1 KKBF CC(C)(C)OC(=O)N(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C[C@H]1CCCO1 587197282 NMPOGUOJPHWKEY-LJQANCHMSA-N 585.613 5.761 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(Oc3c(C(=O)c4ccc(Cl)cc4Cl)c(C)nn3C)c2c1 587618041 MUQXCEKIWQRCNE-UHFFFAOYSA-N 706.564 7.925 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C=C2/N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587705071 LEVMNTIOMFXDPL-GNGWVAMKSA-N 554.382 6.656 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)cc1 587862943 MIWHEXSVAPMJJC-UHFFFAOYSA-N 511.456 6.062 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2cc([N+](=O)[O-])c(Br)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079349 JZJXSEJNNCKPGI-LQFQNGICSA-N 803.530 8.542 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(OC(F)F)c(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231007 JLYKXBKPLRFXJS-IGKIAQTJSA-N 726.439 6.922 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cc(C)ccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963350469 CBBUSLSWDKSCBO-IOWSJCHKSA-N 564.594 6.047 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21c2cccc3c2N(CCC3)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 963863584 ZSSJRSRDOWCJRB-RSWONJOASA-N 640.693 5.331 5 1 KKBF COc1cc2cc(Cn3cc(COc4ccc(-c5ccccc5)cc4)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772627847 MXXCEFFJWLYMPA-UHFFFAOYSA-N 561.638 6.913 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccccc3Br)c2c1 1857643371 JSKRYTRKCSFAEA-AREMUKBSSA-N 556.913 6.311 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@H](C)C(=O)CCC1(C)C 2356640985 AFLAULKQNLOXKW-DYLMPHRMSA-N 594.924 11.392 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3CC4(CCCC4)[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]2(CC[C@@H]5CCC[C@@]52c2ccc(O)cc2)[C@H]1O)[C@@]34O 2356709577 KVKBZDSUTAAYRN-GYJUMPSJSA-N 859.029 5.839 5 1 KKBF COC(=O)C=CC=C[C@@H]1[C@H](C(C)=CCOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=C[C@@H]2[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@@H](C)[C@H]12 2356812866 SCAUWGVIPCQQOB-NOQUYYHRSA-N 658.704 6.972 5 1 KKBF CN(CCCNC(=O)c1c(-c2ccccc2F)noc1-c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 2482409 FSRCGUIOCWGWBP-UHFFFAOYSA-N 508.937 5.966 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4044333 ULTKJENYYKBSTG-LMSSTIIKSA-N 560.651 5.384 5 1 KKBF CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2-c2ccc(OC)cc2)cc1 14978190 FGXOCWPJGAEBJD-UHFFFAOYSA-N 548.665 5.914 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C 32786264 WEUFSMQSXVJGBC-UHFFFAOYSA-N 654.720 6.557 5 1 KKBF endogenous,in-man CCn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1 49766473 KVHCOOVHLVFBPY-UHFFFAOYSA-N 545.621 6.356 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCc3ccccc3)c2cc1OC 105112788 FONPSFIBYHWFHX-UHFFFAOYSA-N 572.666 5.117 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714259 USXQLGYBNCFVLQ-CQTOTRCISA-N 637.848 9.038 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587235445 ADLQRMLVMHRYAB-UHFFFAOYSA-N 528.584 7.089 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(-c3ccccn3)c2c1 587618852 XHIPSZCMMPFFDA-UHFFFAOYSA-N 579.432 6.377 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H](C)NC(=O)OC(C)(C)C)c(CCCC3OCCO3)c2c1 587620344 BCJMWQJYFBKKMB-KRWDZBQOSA-N 604.682 5.167 5 1 KKBF O=C(O)CCC[C@]1(c2cc3ccccc3c3ccccc23)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963041897 ZPHBATNXCRFQRH-RWESQFFUSA-N 697.734 9.030 5 1 KKBF CCOc1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963144662 NUOISZPVNOSGJK-GDLZYMKVSA-N 693.507 6.844 5 1 KKBF C[C@@]1(c2c(F)cccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227642 QLTVPOHVFWJXRB-UKJJDJLKSA-N 647.999 6.525 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cnc(NCc3ccccc3)nc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229267 TZPGFRWKQGHMSE-SMCANUKXSA-N 688.653 5.961 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381405 WQYAOYSRYQEFKG-PXLJZGITSA-N 629.669 6.838 5 1 KKBF COc1cc2cc(Cn3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772599712 BCKNWVKHHOWRMI-UHFFFAOYSA-N 588.620 5.617 5 1 KKBF O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1 1857611652 MCUHECUYUQYXFN-UHFFFAOYSA-N 526.372 5.865 5 1 KKBF CC(C=CC=C(C)CC=C1[C@H](C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356699215 JVXFAGJSZZHFID-KTHCSKACSA-N 554.903 11.897 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@]5(O)C(=O)OC)C(C=CC(=O)O)=C4C)c(C)c3C=C 2356847666 OYRGCMOQMWWDSF-DHUJRADRSA-N 602.647 5.820 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OCC)cc1 4274718 QKZZSINHKBPJTA-JWQCQUIFSA-N 502.011 6.020 5 1 KKBF CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1 26292925 GHEYFRDFRMWXEI-DIJCFCEBSA-N 698.603 5.177 5 1 KKBF c1ccc2c(c1)nc(-c1ccc(-c3nc4ccccc4c4nc5ccccc5n34)s1)n1c3ccccc3nc21 43014747 QGPIUCDXZJZGBK-UHFFFAOYSA-N 518.605 7.780 5 1 KKBF COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1 44032222 BCWJFTSSFBJSJA-UHFFFAOYSA-N 582.660 8.024 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1 68197054 QUYWVXBALJRRMH-YAFCZHNFSA-N 502.679 5.314 5 1 KKBF CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 86007129 IGABZIVJSNQMPZ-BLCQYPQHSA-N 538.904 12.852 5 1 KKBF endogenous,in-man CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c([C@@H](C)OCc1cccc([124I])c1)c6C)C(C)=C5CCC(=O)OC)CC(=O)c4c3C 150599684 HZKMOZHLDUXZFR-IKGKRRNISA-N 779.725 9.734 5 1 KKBF CC1(C)C[C@H](c2ccc(Cl)cc2)[C@@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)CO1 261079637 BNANQJKSRMTGIB-SVXHESJVSA-N 908.421 8.398 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587137998 AXRGTSXBSIVJLU-QNGWXLTQSA-N 767.716 9.085 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(F)c(F)cc4[nH]3)c-2cc1F 587173256 WSZPZXFRWAQAHQ-UHFFFAOYSA-N 716.695 8.274 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(CC(=O)c2cc(C)cc(N)c2O1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587396383 KBQYXKGPXRSJBC-JCYQXEQMSA-N 739.873 8.689 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(OC)c1)CC2=O 587490366 FYLXOVMLMJDKMY-QHCPKHFHSA-N 547.969 5.389 5 1 KKBF CC(C)(C)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587576968 QKJXZTQQRFGFOH-GGXMVOPNSA-N 511.530 7.093 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(C)c2c1 587619516 IQBDUGOYSLBIOV-UHFFFAOYSA-N 573.471 6.899 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587848024 VZLNMZMZEQMZNS-AMXDTQDGSA-N 507.812 6.925 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587962509 YEBSHZAGGWGJAY-XSCOUVMYSA-N 656.823 10.699 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(COc3ccc(Br)cc3Cl)o2)N1C(=O)OCC1c2ccccc2-c2ccccc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c1ccc(C(=O)[C@@H](C(=O)Nc2c(C)cccc2C)N(C(=O)Cc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 206063201 CMPNEDLTHNZGFA-PMERELPUSA-N 551.599 5.686 5 3 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2481570 VUKAHWYCOBNOBC-UHFFFAOYSA-N 561.856 6.128 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 2481847 OQYYJUPPXZHLES-UHFFFAOYSA-N 535.984 6.122 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@]2(OCC)c1ccc(Cl)cc1 28654214 ZPMOAAXFBGMSIP-RPBOFIJWSA-N 546.432 6.789 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CC=C1 59745643 SONVPQQKNKXERO-JLTXGRSLSA-N 534.872 12.382 5 1 KKBF CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1 84652994 YXTHZYYMSRTQEZ-UHFFFAOYSA-N 504.583 6.336 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 163925209 QCLXDCVKYOLEMM-YTTGMZPUSA-N 715.896 6.284 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)(C)C 169641097 DXCCLEWZDCMPKB-HARLFGEKSA-N 622.810 8.185 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169725859 OKHRNAOCKKMZOM-MQIQBBKZSA-N 578.046 5.011 5 1 KKBF COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195445219 XLBJDWWFNUFPHH-ZUMUWJRRSA-N 718.752 5.571 5 1 KKBF COc1cc(OCc2cccc(-c3ccc([N+](=O)[O-])nc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 205762820 VNOAMEZLBNKPPP-UHFFFAOYSA-N 529.534 5.770 5 1 KKBF CCCCCC[C@@]1(O)c2nc(c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c2-c2cccc(O)c2)C=C3)[C@]1(O)CCCCCC 253803031 BBZYPNYYJKFNPX-JBFSERFOSA-N 881.086 12.992 5 1 KKBF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 586930973 QVSGKAJKCBXSBS-UHFFFAOYSA-N 583.622 5.542 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)nc12 586949040 PAPISWRMLMBUFO-UHFFFAOYSA-N 565.405 6.494 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586959304 LPRJZCLMYCJWJR-NDEPHWFRSA-N 541.717 8.156 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1 587049033 NKUREELJJAAXSZ-SREVYHEPSA-N 506.744 5.278 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2c1 587620261 AKYUVKAPNYXCQC-UHFFFAOYSA-N 553.553 5.169 5 1 KKBF COC(=O)C(=O)c1c(-c2c(Cl)ccc(F)c2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620276 UCQHRSRCNOYCAA-UHFFFAOYSA-N 596.376 5.354 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(C(C)C)cc3)c2c1 587620998 KYORUJIICVYJIQ-UHFFFAOYSA-N 522.583 5.570 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587936831 LKFUMPGPBVDSOA-AQAYQZGQSA-N 886.831 6.143 5 1 KKBF CC(C)CCCCCCCCCCCCCCCCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587957789 UXUNCAZABFJVFS-UHFFFAOYSA-N 522.572 9.674 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 587960035 NRFXHDVCMNIKNF-RCHUDCCISA-N 504.722 9.514 5 1 KKBF Cc1cc(OCc2ccc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(c3ccccc3)(c3ccccc3)c3ccccc3)o2)ccc1[N+](=O)[O-] 963107079 WNRYIIUTWWTQTJ-QARUCVQPSA-N 650.731 8.468 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1ccc(Oc3ccc(Cl)c(C)c3)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963133253 AHTQIAPWAVEOQP-JGCGQSQUSA-N 588.060 6.910 5 1 KKBF O=C(O)CC[C@@H]1CCCC[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963217436 QEAPOFCEGCLMMB-WKEVLGQASA-N 645.621 5.719 5 1 KKBF CCOC(=O)c1cccc([C@@]2(CCc3cccc(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963222573 YYCVTLOFJQOJKZ-ZMEFLVBSSA-N 775.742 7.661 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc3cccnc3cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222583 LBZJRODCJBXQRP-JDXGNMNLSA-N 650.575 6.246 5 1 KKBF C[C@@]1(c2cccc3c2NCCC3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226404 NTAIZMGDJMKOJC-JADSYQMUSA-N 650.644 6.091 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(F)c(I)cc2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231842 ZVRUWFUOPXHUTF-BDYUSTAISA-N 804.319 7.065 5 1 KKBF CC1(C)CC2=C([C@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@@]2(C1)c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963549079 IVDCSDQNPRADKT-LOGWAFOFSA-N 732.763 8.815 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(Br)cc3)c2c1 1857636474 MSHDSHZGLHXKOO-HHHXNRCGSA-N 570.940 6.701 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C[C@@H](O)CC1(C)C 2356521701 ISCBDXCFSQTDNI-WIFPECABSA-N 570.902 10.483 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356697452 QVNQFJIECFQSPV-UJTUJTOWSA-N 584.885 9.518 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 771486 RERNQMOKHLKVNS-RPLLCQBOSA-N 553.999 5.115 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC 774817 ZSCYVXXLXQUEEZ-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCN2CCCC2)cc1 27650809 VNVWEFFEFQFYLW-MHTZHOPKSA-N 528.487 7.177 5 1 KKBF C[N+](C)(CCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49785247 HKENFISSSBEOTH-UHFFFAOYSA-N 690.929 7.549 5 1 KKBF CCN(CC)CCn1c2ccc(Cl)cc2c2c1c(=O)c1ccc(Cl)cc1n2CCN(CC)CC 64548919 MXXJQYJKQPVWDF-UHFFFAOYSA-N 501.502 6.100 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 87515162 YLUSVJDFTAATNS-ROINOUHPSA-N 600.884 8.970 5 1 KKBF in-vitro CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CN(C6CC6)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165260166 PUNQEVQDDPOBID-DHUJRADRSA-N 919.933 7.851 5 1 KKBF CC[N+](CC)(C[C@H](O)COC(=O)[C@@H]1C[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)C[C@H]5CO5)[C@@H]4CC[C@@]13C=C2C(C)C)C[C@H]1CO1 299841129 YBVPPANMMXJUFY-SYBGIKABSA-N 747.071 5.137 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012744 YWWIVZFWEWAIHA-YACTWXMVSA-N 563.055 6.289 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccc(-c4ccccc4)c(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587145872 UECOABYZJOZJQQ-UHFFFAOYSA-N 556.549 7.242 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587199969 SAGGKQZRFVUOTK-IBGZPJMESA-N 597.469 7.746 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(Oc3ccc4c(c3)CCC4)c2c1 587617389 DYQCQFHSUWZOQG-UHFFFAOYSA-N 624.502 8.140 5 1 KKBF Cc1c([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 963188415 WLVAPRTWTSRWHC-SZNDQCEHSA-N 547.873 5.340 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H]([C@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231767 YNRMIYZJOGAJCJ-QMFZFBEWSA-N 692.656 6.936 5 1 KKBF C[N@+]12CCC3=C[C@H](OC(=O)c4ccccc4Cl)[C@@H](OC(=O)c4ccccc4Cl)[C@@H](c4cc5c(cc4C1)OCO5)[C@@H]32 1857537618 ORGROVWLDUTIOR-XRTQVRHLSA-N 579.456 5.929 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857564902 QWLCSEHZZUQZAV-PDRZGFNUSA-N 641.805 7.951 5 1 KKBF O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 1857598679 BXFHUCVCVXLPSG-UHFFFAOYSA-N 635.020 6.376 5 1 KKBF CCC(CC)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(OC[C@H](O)C(C)(C)C)c1 1857758685 JBXDOJOCNHRRFF-LQJZCPKCSA-N 671.853 7.349 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2ccccc2Br)cc1 4044067 AERQLKGCBJYAOL-UPVQGACJSA-N 557.832 5.485 5 1 KKBF COC(=O)N1C2=C(c3ccccc3[C@@H]1CC(=O)Nc1ccc3ccc4cccc5ccc1c3c45)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@H](C)C2 72153232 WQOJYEKHEXCGLH-ZUIIAEITSA-N 659.742 8.293 5 1 KKBF O=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 72172099 YXYRQHKVQULTCE-UHFFFAOYSA-N 521.373 7.225 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)C1 82135296 GUNMOYQCSQJLKN-ZWKOTPCHSA-N 503.559 5.043 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85556950 LMYYUVAVNWPEPG-GXAHKNHCSA-O 785.121 12.132 5 1 KKBF endogenous,in-man C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100781358 JLFOTJPFBATTLK-NZYLZOPTSA-N 568.886 11.028 5 1 KKBF endogenous,in-man CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 100823723 WBXYNQBROQPCES-MMLQTYGQSA-N 600.884 8.970 5 1 KKBF endogenous,in-man COc1ccc(-c2nc3sc(-c4ccccc4Cl)nn3c2-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1 299861149 KOYPHBOMMMXAJJ-UHFFFAOYSA-N 502.943 6.238 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c4ccccc4c4ccccc4c3[nH]2)C[C@H](C)O1 586969708 ZNDDOIYLRXQFLO-OALUTQOASA-N 505.647 6.718 5 1 KKBF Cc1c(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980245 UBPNBNBGHLMTAP-UHFFFAOYSA-N 521.780 5.663 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587046881 OGPNNEAZDVGYRQ-QFIPXVFZSA-N 636.330 7.928 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c(C)c1[N+](=O)[O-] 587267081 FEYQCEAVDYRUFD-UHFFFAOYSA-N 534.498 6.271 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327986 SGZHORDCQXXPAI-LXFBAYGMSA-N 571.941 5.090 5 1 KKBF COC(=O)C(=O)c1c(-c2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617635 HYIHAKRRMROBHK-UHFFFAOYSA-N 578.386 5.215 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccccc4[nH]3)c2c1 587620875 IENNQQMVOBXPKG-UHFFFAOYSA-N 584.570 6.004 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)c(=O)c3ccccc23)c(O)c1 587664267 ZUFCLGXWYNOSRP-UHFFFAOYSA-N 622.726 6.634 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cccc([N+](=O)[O-])c1)(c1cccc(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676348 NDFGBMIYTKRLAY-PMERELPUSA-N 577.559 6.325 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cn(C)c(=O)c2cc3cc(C)ccc3nc12 962989460 QFVDSOQOXQTLKC-XIFFEERXSA-N 596.083 5.813 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cc3ccccc3c3ccccc23)NC[C@H]2CC(=O)N(C)c3cccc1c32 963025145 JOJVAPVYKGSSEH-FEERPNRMSA-N 534.700 7.194 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2sc(Oc3ccccc3)nc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217205 PGDSKFGQTKYVAX-LBNVMWSVSA-N 715.096 7.461 5 1 KKBF CC(C)CO[C@@H]1C[C@]2(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1(C)C 963217909 DNDOPSKELXHCRE-MZXMJASYSA-N 645.665 6.135 5 1 KKBF CCc1ccc([C@]2(c3cn(CCCCC(=O)O)c4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc12 963236722 MXMATTQHJYPMKM-CCIZLDSHSA-N 874.903 9.686 5 1 KKBF O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 1772574813 WDCWBKBCOONBOQ-IBGZPJMESA-N 520.013 5.196 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc(C(C)C)cc1)C1=C(COC1=O)N3 1772614393 VOSNTFZMTGKFIX-NDEPHWFRSA-N 525.601 6.519 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356477387 UWZLPMMHZRFPKY-SHLAOYDNSA-N 600.884 8.478 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356625392 LQRQZOJVMFJJLX-GZXHSRELSA-N 715.028 9.565 5 1 KKBF O=C(Nc1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 17546114 DGTRDZMPGAVZJJ-UHFFFAOYSA-N 518.904 7.386 5 3 KKBF NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc12)c1ccc(NC2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 38146272 ALWPGNDKYUUUPB-PMERELPUSA-N 565.674 5.100 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154298 JSSMROKKVHYFJZ-AHWVRZQESA-N 589.523 5.318 5 1 KKBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1cccc([N+](=O)[O-])c1)c1c(Cl)cccc1Cl 49877726 PYKPYVSPBMMXJW-UHFFFAOYSA-N 544.372 5.146 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82147967 RGLBOGBJEVNHJW-YADARESESA-N 533.629 5.056 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560878 OLLIOFHCMFMYTM-QXVOBHCLSA-O 803.095 11.792 5 1 KKBF endogenous,in-man CN(C)CCCN1CCN(c2cc3c(=O)n(CCN4CCCCC4)c(=O)c4ccc5c6ccc7c(=O)n(CCN8CCCCC8)c(=O)c8ccc(c2c5c43)c6c78)CC1 95547492 SVWSKRFMTAFJLC-UHFFFAOYSA-N 782.002 5.009 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1 104324251 VXAOHDBVEIQMPS-UHFFFAOYSA-N 626.109 8.385 5 1 KKBF COc1cc(C[C@H]2c3cc4c(cc3CC[N+]2(C)CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N+]2(C)CCc3cc5c(cc3[C@H]2Cc2cc(OC)c(OC)c(OC)c2)OCO5)OCO4)cc(OC)c1OC 150557623 FYYXBQQQWPIISS-SMFXGXNESA-N 975.529 7.458 5 1 KKBF Cc1ccc(-n2c(-c3ccccc3Cl)nc3ccc(CCn4c(-c5ccccc5Cl)nc5ccccc5c4=O)cc3c2=O)c([N+](=O)[O-])c1 150588923 VMBKLDPMLITQEU-UHFFFAOYSA-N 674.544 8.196 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCCCCCCCCC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC 253639375 XMYNFFHNGXJUBO-YHHABSKNSA-N 913.206 9.693 5 1 KKBF CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 253951144 GBAHUAHFFQQBHD-UPAJKRQCSA-N 899.007 5.405 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 257461776 KCYOZNARADAZIZ-NMHRUTGLSA-N 584.885 9.999 5 1 KKBF endogenous,in-man COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccc([N+](=O)[O-])cc5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCC(C)CC1 299839047 PNPFOGOFLFVHAS-UHFFFAOYSA-N 732.769 7.535 5 1 KKBF O=C(O)c1cc2[nH]c(CCNS(=O)(=O)c3cc(Br)ccc3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586942759 IQRPIQFZKHEYRQ-UHFFFAOYSA-N 713.360 5.891 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(CN5CCOCC5)cc4[nH]3)c-2cc1F 587172863 NTKFSPOYBWOGQR-UHFFFAOYSA-N 779.848 7.828 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 587540451 AGPQHGLUOKDJBI-BVAGGSTKSA-N 508.313 6.513 5 1 KKBF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(Cl)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)n1 587618871 XSHBSJGUSHVOHT-UHFFFAOYSA-N 668.084 5.745 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CC3)c(-c3ccccc3[N+](=O)[O-])c2c1 587621692 XPMDXLDESSJEGG-UHFFFAOYSA-N 508.512 5.338 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744683 FDRBPDLKXSZDQD-PSTIOWGYSA-N 677.483 6.600 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587835740 XVYCMWBAVFFXSP-ZFDOARMVSA-N 702.579 9.961 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587937858 ZFNNJVZHTACZDZ-RTSFDAJSSA-N 886.831 6.358 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccccc3Oc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587949261 DDHLMIBPUIOKRK-UHFFFAOYSA-N 554.558 7.228 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@H]2Cc2c(F)cccc2Cl)N1 962923827 GIJAUEOSOFKTIA-YFCBNTRVSA-N 646.031 5.316 5 1 KKBF Cc1ccc(Oc2ccc([C@]3(C)c4cc(F)c(F)cc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])cc1 963039252 NDJXMGFQZSZQJR-JGBHCADMSA-N 676.672 8.498 5 1 KKBF C[C@]1(Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963068790 GFORYLKVNSLYTK-PJKFIHJXSA-N 802.695 9.028 5 1 KKBF Cc1cc(C)cc(CC[C@]2(c3ccc(F)c(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963227647 QMDXDHARKVDRSZ-HXOSKORISA-N 766.178 8.755 5 1 KKBF CCOc1ccccc1[C@@]1(CCCCC2OCC(C)(C)CO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241516 VMNZZSSXFYOCLR-CSPRLXHTSA-N 795.842 8.071 5 1 KKBF CC(C)=CCC/C(C)=C/C[C@H]1Cc2c(OCCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc(=O)n(CCCO)c2CC1(C)C 1857616065 NJXQITBHHYYNLI-AWQNYARGSA-N 593.765 6.162 5 1 KKBF COc1ccc(N2C(=O)[C@H](Oc3ccc(-c4nc5ccccc5s4)cc3)[C@@H]2c2c3ccccc3cc3ccccc23)cc1 1857634200 KIIUICHYKBLOPA-OIDHKYIRSA-N 578.693 8.814 5 1 KKBF O=C(NCc1ccc2c(c1)CCN(c1ccc(C(F)(F)F)cc1)C2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 1857768136 XQOYEOANLXOYBI-UHFFFAOYSA-N 500.433 5.015 5 1 KKBF CCCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 2356316435 KDFFQLYROXGQFM-ZIKPWADTSA-N 927.061 6.187 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCC(OC)CC1 95573258 BWWVYWCSRNMQDB-NXEFEZKASA-N 573.619 7.155 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)C 102192239 VKICVXOZINUTEB-YLKQRWOGSA-N 532.856 12.490 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCCN3CCOCC3)c2cc1OC 163911314 UMTHRDQDIJNNAU-UHFFFAOYSA-N 703.885 5.937 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169296075 NZCRJKRKKOLAOJ-LWGZQYCTSA-N 785.891 6.158 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255208608 DYUUPIKEWLHQGQ-SVNDBEJWSA-N 584.885 9.615 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CC[C@@H](O)[C@H](C)CCCC(C)C)[C@@H]3C 255255394 OPKOPMUPDBELTF-LFXIFIMASA-N 887.219 12.935 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587053466 DEIOXZZFIKTZHI-QGZVFWFLSA-N 552.212 6.105 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(OC(F)(F)F)cc(Br)cc4[nH]3)cc2)nc1C(F)(F)F 587118918 RQFCGBXJSXAJSC-UHFFFAOYSA-N 550.213 6.063 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3ccc(Sc4ccccc4)cc3[nH]2)c([N+](=O)[O-])c1 587266963 QWCQEDLYUBYXJD-UHFFFAOYSA-N 611.677 5.252 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575268 ILAHVDFKDSISHL-NYDCQLBNSA-N 551.551 7.000 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@]12c1ccccc1CC[C@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl 962396131 FJOWNPGUWACACB-RBISFHTESA-N 538.500 7.334 5 1 KKBF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c3ccccc3-c3ccccc31)N2C 963212120 CRLVZFVTFUEOIX-UZTAXOGESA-N 801.806 5.167 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12C[C@@H]1CC[C@@H](CC=C(C)CO)C2(C)C)C(C)(C)O 2356510889 PWASQOJWIJYLBJ-QTGMWRGMSA-N 705.124 13.570 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCc2ccccc2F)c([N+](=O)[O-])cc1OC 2481851 XJCLGZDDTUXLQB-UHFFFAOYSA-N 511.893 5.657 5 1 KKBF COc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4081753 WOWRAASXLFKIIX-UKILVPOCSA-N 544.391 5.370 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2cccc([N+](=O)[O-])c2)n1 82136060 NUAUXQDFOJIZEX-UHFFFAOYSA-N 521.618 5.435 5 1 KKBF CCCOCCCNc1ncc(-c2ncc(-c3ccc(OC)cc3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163424 PKMPLCMNHATZHT-UHFFFAOYSA-N 505.600 6.080 5 1 KKBF CC(C)CN(C)c1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174272 SQHOKELFQSDGGY-UHFFFAOYSA-N 514.438 7.241 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1cc[n+](C)cc1 84604734 JKJQXZXTVUXVPP-FIPFOOKPSA-O 640.808 7.847 5 1 KKBF CN(C)CCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)cc2c(=O)n4c(cc5cc(NC(=O)c6ccc(NC(=O)CCCN(C)C)cc6)ccc54)c(=O)n23)cc1 95542237 IAGHTNVGQCFHFU-UHFFFAOYSA-N 780.886 5.722 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OCC[N+](C)(C)C 150600372 WAMSIMOWFJYGCK-INSGPNAFSA-O 696.869 6.801 5 1 KKBF C[C@]12C[N+](C)(C)C[C@@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@H]5[C@@]35C=%23C[C@@]%215[C@@]%1941)[C@@H](C%17=C8[C@@]1(C[N+](C)(C)C[C@@]%16%131)[C@H]96)[C@@H]72 169306084 ZFZBKFKWFKDQHN-CISVSMMQSA-N 865.007 11.558 5 1 KKBF FC(F)(F)c1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169364020 WZFIEHXKZQVWLZ-AOPVGORSSA-N 903.024 9.734 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4nc3c2)[nH]1)C(C)C 198374556 DHRGIEASOWLICY-CUPIEXAXSA-N 764.888 5.651 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 238733657 ZQGOYEJYAYJFTL-OGLDNNCHSA-N 885.203 13.143 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C 238757773 LZALTVMJLFNPNH-JXFKEZNVSA-N 548.643 6.585 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1)Cc1ccccc1 253643383 CIZMEDUDJZCVBY-ZYBCLOSLSA-N 665.064 8.698 5 1 KKBF CC(C)C[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)CC(C)C 253851848 LMBKWJKGISNKRQ-QEJHQWKJSA-N 775.878 5.227 5 1 KKBF O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1C[C@H](O)COc1cccc2[nH]c3ccccc3c12 299863448 OYIOHEAIQRDUQW-FQEVSTJZSA-N 506.518 5.046 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058253 RCPUITDGRDEVQE-ISKFKSNPSA-N 522.392 6.445 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237071 DAMJBSDXZDFFSX-UHFFFAOYSA-N 558.566 5.661 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1 587324984 BHWKZLWUVKFMCF-XRKRLSELSA-N 517.940 7.012 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587743273 AGZUMCOAJAAFTL-ODCWNRFASA-N 513.363 5.499 5 1 KKBF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587750814 JQLUPESSJXIDLO-WZQKQDCOSA-N 508.391 6.431 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1C[C@]2(NCCc3cccc(-c4ccccc4)c32)c2sccc21 962671080 RQNVNGOQMMUBNE-AJTFRIOCSA-N 517.632 5.136 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]12C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 963069256 RASPSGBVPZEOMO-SADJSLGESA-N 910.481 7.110 5 1 KKBF Cc1nc2ccccn2c1-c1ccnc(SC[C@@]2(C(C)(C)C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963223985 MHNALZFAFKABLI-QGDVVULKSA-N 815.865 7.916 5 1 KKBF O=C(O)c1ccc2c(c1)C(=O)c1ccccc1[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240685 RPUBFWBZURNWRP-XSEQESSCSA-N 727.638 6.004 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cccc([N+](=O)[O-])c1)(c1sc(Nc3ccc(Cl)cc3)nc1N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774150 FQZXLVBSTSJLJK-BHVANESWSA-N 709.184 7.089 5 1 KKBF COc1cc(O)c(C(=O)O)c(-c2cc3c(=O)c4c(C)c(-c5cc(OC)cc(O)c5C(=O)O)cc(O)c4oc3cc2C)c1 2356328200 QGHZNXVWCUBRJV-UHFFFAOYSA-N 572.522 5.427 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356630257 ILPGXKRLKPWUDA-ZYIRWWKFSA-N 705.124 13.880 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356649575 QFZIMEWBQHXJSN-GWRSVMHXSA-N 621.006 13.183 5 1 KKBF CCCCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)[C@@H](C(=O)Nc1c(C)cccc1C)C(=O)c1ccc(OC)cc1 206063140 ULTAIUNYUXKGLH-MUUNZHRXSA-N 531.609 5.282 5 3 KKBF CSc1ccc(C2C(C(=O)Nc3ccc([N+](=O)[O-])cc3)=C(C)NC(C)=C2C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 27549904 LVHAYJPCMDTXTM-UHFFFAOYSA-N 559.604 5.737 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)cc4cc(O)c5c(=O)cc(C)oc5c4c3OC)c2c1 44307365 XZZGTSQLYYUXTL-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF biogenic CCN1CCN(C[C@@H]2S[C@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82164803 MVSMBONLCYSHQL-AFPLUKJUSA-N 736.859 5.018 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(OC)cc54)c2C)O[C@H]31 96914489 BTWUONYKONENGB-BLPFIKBVSA-N 608.687 7.518 5 1 KKBF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105163860 MOBGDMITEOGFIQ-UHFFFAOYSA-N 531.956 5.019 5 1 KKBF O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(Cl)ccc1[N+](=O)[O-] 205070023 PAVXUBAPGJCFRR-UHFFFAOYSA-N 505.766 7.711 5 1 KKBF O=c1occ(-c2ccc(O)cc2[N+](=O)[O-])c2c1C=C/C(=C/C=C1\C=Cc3c(c(-c4ccc(O)cc4[N+](=O)[O-])coc3=O)O1)O2 216400832 RJHAVPXRQFPYCO-CCHMCBCZSA-N 596.460 5.434 5 1 KKBF CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)c([N+](=O)[O-])cc5[C@H]4CC[C@]23C)cc1 474610035 ZJOJZSTUNIHMKF-DXQCCWNBSA-N 512.672 5.801 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2c3ccccc3c3ccccc3c2[nH]1 586999921 GBMODISJBQKDPL-MUKZWYJISA-N 774.760 10.444 5 1 KKBF Clc1ccc(-c2nc(-c3ccccc3)c(Cc3nc4cc5nc6ccccc6nc5cc4[nH]3)s2)cc1 587013169 JGWXMBJCCSJIEI-UHFFFAOYSA-N 504.018 7.694 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3cccc(Cl)c3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587053453 DEAJUYWFKJVIHO-RUDMXATFSA-N 543.362 7.322 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccnc(O)c4[nH]3)c-2cc1F 587173283 XGUVLAQMZPELDF-UHFFFAOYSA-N 697.702 7.097 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3c4ccccc4c4ccccc4c3[nH]2)c([N+](=O)[O-])c1 587264892 AIESUTMVCLFEMT-UHFFFAOYSA-N 603.632 5.407 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)c(=O)c3ccccc23)c(O)c1 587665969 VAKDORQMZLCXJC-UHFFFAOYSA-N 568.586 5.692 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936165 GHFHZLKTXWSFBR-GBMMNGPISA-N 886.831 6.143 5 1 KKBF CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587950795 CSKRIIYOKZFOCS-HDNWHIHDSA-N 526.589 6.891 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc(Cl)c([N+](=O)[O-])c1)([C@@H]1C[C@H]1c1ccc3c(c1)OCO3)N(C)[C@H](C)C2 962633048 JUAJIBYEPBSYDI-PDYQIIERSA-N 537.012 5.918 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)NCCc2c(C)ccnc21)[C@H](CCC(=O)OC)[C@@H]3C 963073416 PWNBBRJYJAMAIZ-WJLLJFRCSA-N 666.870 8.097 5 1 KKBF Cc1c([C@]2(c3ccc(Cl)c(Cl)c3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)oc2ccc([N+](=O)[O-])cc12 963154225 XHYDTWVATSWKKA-NFQMXDRXSA-N 604.468 6.951 5 1 KKBF Cn1c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2cc(C(F)(F)F)ccc21 963211410 BQCLLHOEFYNLIP-WNJJXGMVSA-N 703.586 6.464 5 1 KKBF CC(C)[Si](C(C)C)(C(C)C)n1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963237359 OFKGKSACSWDROW-TWJUONSBSA-N 726.859 8.384 5 1 KKBF C[C@@]1(c2cc3c(cc2Br)OCCO3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239190 OIPCIXFLBMGQGG-UVMFRMCBSA-N 732.496 6.266 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 2356534550 FJRIGPREPNIRNO-HAWTYCIRSA-N 602.900 8.569 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CC=C(C)CO)C(C)(C)O)C1(C)C 2356585669 YMLLDNCZCPDJIV-KBRGEABDSA-N 705.124 13.880 5 1 KKBF CO[C@H](C(=O)O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 2356872565 COERGQLNLZNYLZ-VWMWMKPNSA-N 920.885 6.167 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153847 XWHWJQUFBXEXPC-RKPBBICVSA-N 511.937 5.755 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cccc(OC)c1OC 4216876 WTTYTWCODZGWEC-BDYUSTAISA-N 543.617 5.002 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273609 DKBLJHRLUUNFHD-PKTZIBPZSA-N 537.491 5.552 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 26637696 XETGFITVYCWVGB-KRMIOCCOSA-N 567.086 5.882 5 1 KKBF COC(=O)c1cc2cc(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c3ccccc3c2oc1=O 64539278 BXRDBZDEEXWTON-UHFFFAOYSA-N 526.592 6.896 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961415 ZYVDPBDYPJPHAS-QFIPXVFZSA-N 538.695 5.447 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 105163496 UVUFWAGZMMACJD-SFTDATJTSA-N 547.656 5.399 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCOc4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190744 PABFOKMXRRQLNZ-UHFFFAOYSA-N 555.616 6.350 5 1 KKBF CC(C)[C@@H]1C[C@H](O)[C@@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 169358173 CSAXWNVQLFZOIN-VLTPTWPDSA-N 876.929 17.746 5 1 KKBF N=c1[nH]cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc-2[nH]1 587171831 BPSHAXFASGSIHN-UHFFFAOYSA-N 697.706 6.150 5 1 KKBF CC(C)(C)OC(=O)N[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C1CCCC1 587223433 BAHPBKSHBZOGJB-NDEPHWFRSA-N 569.614 6.601 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(CO)c7c8c(C)cc(O)c1c8c(c23)c(c54)c67 587404142 ODNZMWGPXYEPQK-LDLOPFEMSA-N 667.626 5.989 5 1 KKBF O=C(O)c1cc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)ccc1F 587553488 BPKBNAOZPHUANZ-BVAGGSTKSA-N 501.422 5.508 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@H](C(C)(C)[C@@H](C[N+](=O)[O-])c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627458 GGQJURVCURFVAB-HJOGWXRNSA-N 510.587 5.263 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)N1 963196359 TXFFHHLHWWKPQA-AVRDEDQJSA-N 521.835 5.066 5 1 KKBF CCOc1ccc([C@@]2(C[C@H](Sc3ccc(Cl)cc3)C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227714 DPNYYIXBVUTDOX-YIRKFOGISA-N 840.263 8.400 5 1 KKBF Cc1ccc2c(c1)cc([C@H]1c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)c(=O)n2CC(C)C 963241481 UHIKINCRCBZSBE-TWJUONSBSA-N 718.719 6.838 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(C)c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1 963855061 QQAZGFYICFJZMF-GYCJOSAFSA-N 603.388 6.464 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3c(F)cccc3F)c2c1 1857746255 FLUUYCXVOKNUCB-MHZLTWQESA-N 528.024 6.216 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356814991 CNGRBDDCTFOAFH-WXEAQWFJSA-N 785.086 12.257 5 1 KKBF C[C@H](O)c1cc(F)ccc1Oc1nc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2cc1Cc1ccccc1 42923931 ZTTQZSKQPLTPMG-IBGZPJMESA-N 552.562 7.363 5 1 KKBF O=c1c2cc(Br)ccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12 45352812 BQRSDPJTAZKGDL-UHFFFAOYSA-N 513.782 6.541 5 1 KKBF CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(Cl)cc1 71316025 VTKPMRAAPGXYIV-QGZVFWFLSA-N 524.679 6.230 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1 71329345 QOJRLDREZRHZPS-UHFFFAOYSA-N 512.404 5.643 5 1 KKBF Cc1oc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 82163530 UKFUUGULZWTJPN-SYUMXFIHSA-N 509.610 7.165 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCCNC(=O)COc4ccc(CCCn5ncc6c5nc(N)n5nc(-c7ccco7)nc65)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 150541135 UKMXRDZZVDKYFJ-UHFFFAOYSA-O 888.966 5.188 5 1 KKBF COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 195497858 QFOXEXHDCCSLPE-HJSBWVBBSA-N 746.806 6.183 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C/C=C\C(C)(C)O 255261681 QUYCAKAHLVKEGG-VANNKNBUSA-N 552.887 11.909 5 1 KKBF CCOC(=O)C1CCN(c2ccc(-c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)cc2[N+](=O)[O-])CC1 587097987 MNYVKSKPHCPCBN-UHFFFAOYSA-N 521.573 6.109 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cncc(-c5cccc([N+](=O)[O-])c5)c4)[nH]c3cc21 587270954 XXSUBUGFALQYIT-UHFFFAOYSA-N 654.591 6.619 5 1 KKBF CN1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587340440 SVDSAHRTRSOWMD-MSEJLTFDSA-N 568.604 6.920 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(=O)c3ccccc23)c(O)c1 587666505 BYMQMANUOHVFLJ-UHFFFAOYSA-N 564.598 5.791 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587749541 ZGWCWJUBMUQPKH-NPMABZOXSA-N 515.335 5.699 5 1 KKBF CC(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C=C(\C)CCC=C(C)C 936069805 OCMSUPSDVXKDFY-RVVQIQPOSA-N 534.872 12.714 5 1 KKBF in-vitro Cc1ccc(CC[C@@]2(c3cc(F)c(F)c(F)c3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c(C)c1 963008462 CEKRNAYUQXMODU-HMIRPBQQSA-N 631.698 7.745 5 1 KKBF C[C@]1(c2cc(N3CCC(C(=O)O)CC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963015606 URICZEHAPRTBHT-UCGGBYDDSA-N 617.058 5.446 5 1 KKBF C[C@]1(CCc2c[nH]c3cccc([N+](=O)[O-])c23)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076544 HLDMISHZZSTPJE-CHGHPAACSA-N 787.762 8.881 5 1 KKBF Cc1cccc(CC[C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963211044 ABUQHEWKWIHSQB-PFZMGBJZSA-N 713.743 7.962 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cccc(Cl)c2)(c2cccc(C(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214854 ABRYCUWMHIIFBB-AJCPBJRWSA-N 788.131 9.018 5 1 KKBF CC(C)CC(=O)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214944 ALQKGQPKVZXIGX-QXNWPYRLSA-N 603.584 5.299 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(Cl)c(=O)n(Cc3ccc(Cl)cc3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233922 KYVUFITWKZKUNQ-CDZUIXILSA-N 757.539 7.075 5 1 KKBF CCN(CC)c1ccc2cc(C3=NN(C(=O)c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)C3)c(=O)oc2c1 1857642376 KGFVIDSHWMAZCV-AREMUKBSSA-N 510.550 5.539 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C2C(C)(C)C[C@@H](O)C[C@@]2(C)OC1 2356575161 CYOFIOWDSAGDAB-GIYDJOBFSA-N 584.885 9.616 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@H](O)CCC1(C)C 2356644968 ZCFHHBNXSVSZJG-MWJMKFLQSA-N 598.956 10.975 5 1 KKBF COC(=O)c1c(OC(C)=O)ccc2c1c1c(OC(C)=O)c3ccccc3c(OC(C)=O)c1n2Cc1ccccc1 1663209 CHGOODVQWODTQL-UHFFFAOYSA-N 539.540 5.559 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295558 WLVQKDOOIBONMH-JWQCQUIFSA-N 518.010 5.638 5 1 KKBF CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1 26942063 XYYOTEUPDWFXRK-KYJUHHDHSA-N 579.657 5.130 5 1 KKBF COc1ccc2nc3cc(Cl)ccc3c(NCCCCNCCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc34)c2n1 29057178 LVEIIOAIBHIDHK-UHFFFAOYSA-N 630.580 7.487 5 1 KKBF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148322 VVCSUPMVIXQOSV-AOMKIAJQSA-N 513.520 5.991 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)C5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165241940 LQQHVPMJVMWKHR-UHFFFAOYSA-N 847.866 8.715 5 1 KKBF O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2cccc([N+](=O)[O-])c2)nc(Cc2ccc(F)cc2)n1 473113080 HPGNUFBRHYPYBB-UHFFFAOYSA-N 503.489 6.708 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1)C(C)C 586919486 FHIOEGOHOOIQBA-YDTGOMCCSA-N 681.771 7.589 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1 587865805 JSSMDZMKIFDOCM-UHFFFAOYSA-N 511.456 6.143 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963009955 FKTCDUQLHXTAAI-YQAXVYARSA-N 578.452 7.088 5 1 KKBF Cc1nn(CC(C)C)c(Cl)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216978 CSQHWBXBIAVASX-LSYYVWMOSA-N 676.082 6.373 5 1 KKBF CC1(C)C(=O)C[C@@H]2C[C@@H]2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218039 FPPIQHVQXAYCOM-XCQBVQSYSA-N 627.606 5.299 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](COC(F)(F)F)(c2ccccc2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237172 NUYLAGBTZVFBRL-IEWVHIKDSA-N 758.456 7.012 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](CCC(=O)O)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963367860 NQYJWKWZKMJXAZ-ZJJOJAIXSA-N 622.630 5.758 5 1 KKBF CCCCCCNC[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CNCCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772570470 KACPPBQZHJLFQZ-FIRIVFDPSA-N 724.980 7.497 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3c(F)cccc3F)c2c1 1857746254 FLUUYCXVOKNUCB-HHHXNRCGSA-N 528.024 6.216 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccccc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4052055 PPQLYSLQPBZCTR-VWNXMTODSA-N 528.348 5.081 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153807 ZILJSDRZBLEKBU-XNMGPUDCSA-N 536.028 6.353 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(/C=C/C(=O)O)=C3C 64624344 ZRIJTVLVUWWZEH-VSUJLWMZSA-N 588.664 6.940 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]([N+](C)(C)Cc3ccc(Cl)cc3)C2)cc1 95561967 IRQNZOGGZGSWQD-SMCANUKXSA-O 622.186 5.611 5 1 KKBF O=[N+]([O-])c1ccc(CCCCN2[C@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900619 OQVGLYZCDKTGJW-NSOVKSMOSA-N 506.593 6.997 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CS[C@@H]2c2ccc(Cl)cc2)c2ccccc21 103079414 CUKMISSCJRURRR-MUUNZHRXSA-N 501.055 6.561 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105163377 HHBHVUQSWIRZNT-UHFFFAOYSA-N 561.561 5.198 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4nc(N)sc4c3)cc2[N+](=O)[O-])CC1 165285383 YFZFZCGOIRDADE-UHFFFAOYSA-N 899.540 8.643 5 1 KKBF CC(/C=C\c1c(C)ccc(C)c1C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C 238783534 ZCIHMQAPACOQHT-FKVMPDBYSA-N 528.824 11.718 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)c(CO)c3C2)cc1OC 253850829 GRXXZSVDGIEXKG-REBGCDLCSA-N 823.037 6.147 5 1 KKBF CO[C@H]1C[C@@H](C)Cc2c3oc4cc(Br)ccc4nc-3cc(c2=O)NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O 299844170 GRRRVBFXHGBGOJ-VNCZCNJZSA-N 698.611 5.516 5 1 KKBF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)nc2c1 586947905 BIILQADPKSSCTH-UHFFFAOYSA-N 559.398 5.187 5 1 KKBF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587019385 ZKFRVOFZGCZOFX-UHFFFAOYSA-N 512.216 6.990 5 1 KKBF CCCCCOc1cc2[nH]c(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)nc2cc1Br 587078775 BBAWPBUMDQPTMZ-UHFFFAOYSA-N 523.775 5.664 5 1 KKBF O=C(O)c1cc2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587117601 FCMYBIDRTQIMCJ-UHFFFAOYSA-N 534.450 5.303 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237708 MJYBPQRQFINNSU-UHFFFAOYSA-N 575.021 6.176 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587329887 FSXBOYIAOVOHRU-PXJZQJOASA-N 517.484 6.432 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3O)c(C(=O)c3cccc(F)c3)c2c1 587619252 DZRMTOCEDWFBIM-UHFFFAOYSA-N 575.574 5.937 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747822 QHYMNWFKZHIQFR-MQNRADLISA-N 513.407 7.210 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587854807 DLYVPXIDMWFQPF-IPQOISQHSA-N 530.444 6.881 5 1 KKBF O=C1c2ccccc2[C@@]2(c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2c([N+](=O)[O-])ccc(O)c21 963014250 RTWDCMDSOOZQKC-QNLPTKCRSA-N 593.979 5.423 5 1 KKBF COc1ccc([C@H]2Oc3ccc(OC)cc3C(=O)[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963216051 OIYUSWZXNUEPTG-LPEYDTEASA-N 773.707 6.698 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2ccc(F)c(Cl)c2)(c2c(Cl)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217866 DEUGBGPZLVEMGP-GSSDHLSPSA-N 807.014 9.445 5 1 KKBF O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772573543 UFAJKVWLOKHZLD-CAOOACKPSA-N 670.691 6.588 5 1 KKBF CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1857556226 QNUISROSFPHTFD-UHFFFAOYSA-N 516.446 5.551 5 1 KKBF COc1c(O)cc2oc3c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC[C@@](C)(O)CCC=C(C)C 1857560552 KDYXEDOVSLFEPJ-UMSFTDKQSA-N 564.719 7.519 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857590430 MTKQDWIWENEQLX-LJAQVGFWSA-N 802.487 6.399 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1 1857768716 VXUUQGFCAHVYRP-YTTGMZPUSA-N 688.803 6.159 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356706383 DBVNNKGZPLOLDX-URZIEALYSA-N 707.140 14.268 5 1 KKBF C1=C[C@@H]2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)[C@@H]2C=C1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4 100049408 BPNCVQXICFDXNX-HDICACEKSA-N 516.568 6.432 5 1 KKBF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 104323439 MUKZAXUEFDSOPE-XMSQKQJNSA-N 589.601 5.370 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)C1 105175866 JRIWZUXVUBQCDM-PSQPDIBKSA-N 505.663 6.185 5 1 KKBF CCCCCCn1c(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(c-2n3)c1=O)[C@@H](CCC(=O)OCCC)[C@@H]6C)c(C)c5[C@@H](C)OCCC)[C@H](C)[C@H]4CC 150603362 WNLSGEKQWFWBKZ-IQZAKSOWSA-N 752.013 9.982 5 1 KKBF O=C1C[C@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc(O)c21 150612316 PQQWNGBULDOTTM-LJQANCHMSA-N 809.324 9.661 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1c(C)c(-c2ccc(C)cc2C)nc2c1cc(Cl)c1ccccc12 169333937 XSZKEJCWPBDRJK-LJAQVGFWSA-N 503.130 8.569 5 1 KKBF COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)OC(=O)c6ccc(O)cc6)c(c(c1C[C@@H](C)OC(=O)Oc1ccc(O)cc1)c23)c54 238745345 YKIDYBKDGUBCOP-WOJBJXKFSA-N 806.773 6.687 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F 253637667 KHBDHGUQOPEDSD-PJYGOTMFSA-N 801.058 10.736 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284711 YLUSVJDFTAATNS-QEWYVUGISA-N 600.884 8.970 5 1 KKBF CC(C)(C)c1ccc(Nc2ccc(F)cc2NCCC[N+](C)(C)Cc2ccc(Cl)cc2Cl)cc1 473151217 OFSGEZWLLLZXBV-UHFFFAOYSA-N 503.513 8.252 5 1 KKBF COC(=O)[C@@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587097821 KYNKAKVFVHJGFJ-AJTFRIOCSA-N 526.545 5.089 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(Cc5ccc(C(F)(F)F)cc5[N+](=O)[O-])[nH]c4c3)cc2)CC1 587110071 RLFUHZJRWBDVNK-UHFFFAOYSA-N 566.584 5.123 5 1 KKBF COC(=O)c1ccnc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587171774 BDBYXCZQJZFICU-UHFFFAOYSA-N 739.739 7.178 5 1 KKBF N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587181360 YUHSPLPCKIDBLS-OAQYLSRUSA-N 759.294 6.002 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1 587225180 SADARHGVEKDNQL-XDSPJLLDSA-N 675.789 6.751 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587225944 QOOLXXOWVMLWMG-GDLZYMKVSA-N 555.682 8.065 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(F)cc3)c2c1 587619248 DSSFAGFCECTGGE-UHFFFAOYSA-N 519.457 5.193 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587726415 XGWJMTIWRFZHCP-XFNZEKPQSA-N 509.734 6.705 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587841329 AEBKILRHZGHNHE-RZFZLAGVSA-N 531.403 5.743 5 1 KKBF O=[N+]([O-])c1ccc2nc(Sc3ccc([C@H]4c5ccccc5C[C@H]5CN(c6ccccc6)CCN54)cc3[N+](=O)[O-])sc2c1 962647624 VZIRFLCOGKEVPT-NGQVCNFZSA-N 595.706 7.100 5 1 KKBF O=[N+]([O-])c1ccc([C@]2(c3ccc(Cl)c(Cl)c3)c3cccc(F)c3CCN2[C@@H]2CCSC2)cc1 962697917 GXJZRCYQYGGOJZ-CLOONOSVSA-N 503.426 6.696 5 1 KKBF CC1(C)CC2=C([C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)Nc3ccccc3N2)[C@@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962949609 CPKSSFNBAFUWFR-NDKRRWIDSA-N 639.118 8.467 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1C[C@@H]1c1ccc2c(c1)OCO2 962987991 NOUVSGFTNHUCSF-BJYKPUCPSA-N 689.548 7.353 5 1 KKBF CCOC(=O)[C@@]1(c2cc3ccccc3c3ccccc23)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963152327 ZWJIPLIQDCCKID-DHUJRADRSA-N 560.650 6.098 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCc3ccccc3)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221079 VYNCJHIEYJMIBF-HRQPPVRTSA-N 972.954 10.754 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 2356452997 LMIFPRVTIOZTJN-LBMYWZLPSA-N 584.885 9.759 5 1 KKBF COc1cccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC 774758 LGXWGWBCWRYYRN-UHFFFAOYSA-N 551.939 5.289 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@H]2CCCC[C@H]2O)cc1OCc1ccccc1 2484051 OMHHJOOJYYTFHO-LADGPHEKSA-N 578.021 6.191 5 1 KKBF CCC(=O)O[C@@H]1c2c(cc(OC)c3c(=O)c4cc5ccccc5cc4n(C)c23)OC(C)(C)[C@@H]1OC(=O)CC 26472983 QDZGETCTSSADPR-FQLXRVMXSA-N 517.578 5.341 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)c4c(=O)cc(C)oc4c4c(OC)cc(OC)cc34)c2c1 85551053 CQWZRVPFGYDTKI-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF endogenous,in-man COC1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95580390 PALVPYSXJXFHNB-KJFHWCLQSA-N 543.593 7.146 5 1 KKBF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(Cl)ccc1C(=O)Nc1ccc([N+](=O)[O-])cc1 96937709 SBZCOGYYOKOCEH-QHCPKHFHSA-N 525.945 5.357 5 1 KKBF COc1ccc(CCNc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc3cc(OC)c(OC)cc23)cc1 105125860 WOFSXYQRMQGOHM-UHFFFAOYSA-N 628.730 5.280 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165214113 KGUXCZYCMLBTGT-JGCGQSQUSA-N 880.852 7.403 5 1 KKBF CC(C)=CCC/C(C)=C\Cc1cc(O)cc2c1c(=O)oc1c3cc(O)cc(C/C=C(\C)CCC=C(C)C)c3c(=O)oc21 238785775 OXYVWKLDNJIBAP-NQGGHMMCSA-N 568.710 8.934 5 1 KKBF CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC 299825190 XHDJMSMSWIVCGY-SHEYNDHISA-N 621.654 5.099 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc([N+](=O)[O-])cc2[nH]1)C(C)C 586920154 LJGUSNPFHQQLOM-QIEKULTKSA-N 680.783 8.194 5 1 KKBF Cc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1C(F)(F)F 587095308 CKOQDWLZCYXWNP-UHFFFAOYSA-N 544.485 6.763 5 1 KKBF Cc1cc(C)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587172399 HTXCLVPAGVASFF-UHFFFAOYSA-N 708.769 8.613 5 1 KKBF CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCc1nc2c3ccccc3c3ccccc3c2[nH]1 587231310 PXKYOIICQBUJCQ-UHFFFAOYSA-N 713.869 5.069 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3)c(-c3cccnc3)c2c1 587618193 OJMLLLDFNDZJCK-UHFFFAOYSA-N 534.981 6.268 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587748090 SGOCENLLBRJTJT-IQMFZBJNSA-N 549.441 5.177 5 1 KKBF CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@]3(C2)N[C@H](C(=O)Nc2ccc4[nH]c5ccccc5c(=O)c4c2)Cc2ccccc23)C1 963016524 LBONGPVCIFRKIM-IRJOAOCJSA-N 592.740 6.231 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963173993 AFWHMQZIGZZKGP-QADWPORPSA-N 648.063 6.177 5 1 KKBF CC(F)(F)c1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212442 DXCHGFLXPDRETA-XCZPVHLTSA-N 645.571 6.670 5 1 KKBF C[C@@H]1C[C@H]1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219714 IAWKPHPEXWRPBD-CPNGYBFUSA-N 559.531 5.166 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356439998 JLFOTJPFBATTLK-XFEDHCIASA-N 568.886 11.028 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2Cl)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549736 BKXPSTDRLRHBDC-RYNFHTSCSA-N 596.039 5.967 5 1 KKBF Cc1noc2c1N=C(c1ccc([N+](=O)[O-])cc1)C[C@H](c1cc(Cc3ccc(O)c([C@H]4CC(c5ccc([N+](=O)[O-])cc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 95549518 FTODSNDNUAGOQP-VMPREFPWSA-N 738.757 8.799 5 1 KKBF CC[N+](CC)(CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)Cc1ccc(Cl)cc1 95563273 VIXVIRHYJPIXPC-PMERELPUSA-O 610.175 5.517 5 1 KKBF CCN1C[C@]2(COC)CC[C@H](OC)[C@]34[C@@H]1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(=O)c2cccc3cc5ccccc5cc23)C=C[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccccc1 169293707 WRZZBBIEQQEFQJ-OFMBRTDLSA-N 743.897 6.458 5 1 KKBF C[C@@H]1CCCCN1CCC(=O)Nc1ccc2nc3ccc(NC(=O)CCN4CCCC[C@H]4C)cc3c(O)c2c1 261075190 AUEWEHMRNGTAAA-FGZHOGPDSA-N 531.701 5.500 5 1 KKBF CC(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO 263620648 KKQLCQBTEUVHBX-KXWBYEKTSA-N 731.027 8.705 5 1 KKBF in-vitro CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@@H]1[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)CC)[C@@H]4CC[C@@]3(C=C2C(C)C)[C@@H]1C(=O)OC[C@@H](O)C[N+](CC)(CC)CC 299839656 SWDNMCZTBOWFIO-WLAJLTPKSA-N 893.325 6.386 5 1 KKBF Cc1cc2[nH]c([C@@H]3C[C@H](Oc4cccc(Cl)c4Cl)CN3C(=O)OC(C)(C)C)nc2cc1[N+](=O)[O-] 587056552 ITFWNJIYMTXPNW-UGSOOPFHSA-N 507.374 6.216 5 1 KKBF COc1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172723 LYIJHZCNTBNWLT-UHFFFAOYSA-N 710.741 8.005 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc2c1oc(=O)c1ccccc12 587836806 BUQBSXDQAGIQAE-GDNUSQEOSA-N 510.403 6.373 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587936832 LKFUMPGPBVDSOA-HQPYBLLLSA-N 886.831 6.143 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 936069887 ZBQZCMIYCTXPBB-REAPKXKYSA-N 594.789 6.032 5 1 KKBF in-vitro C[C@]1(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008479 CWSRGRFFYGYQCK-LXFBAYGMSA-N 581.412 5.779 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241604 WGWWSFDDNJKLJJ-AMKNIPSCSA-N 781.105 8.127 5 1 KKBF COc1ccc(OC)c2c1CC[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@]21c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963807252 JPAGBCUBOWGUSO-BYUPDSDESA-N 661.711 6.352 5 1 KKBF COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3C[C@H](Oc4ccc(-c5ccc(Cl)cc5)cc4)CN3C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)cc1 1772593287 BNBLSEPXLPERMR-LUYPYDKDSA-N 889.811 8.234 5 1 KKBF Cc1cc2c3c4c(c(O)c5c(=O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@H](C)O[C@H](C)C7)c53)[C@@H](C)O[C@@H](C)C4 2356670159 BJBFRXDNHVXGCR-XUWVNRHRSA-N 510.586 5.968 5 1 KKBF CC(C)CC/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 17191703 ZQVZLQICYMOAMF-MKCFTUBBSA-N 501.461 8.128 5 1 KKBF CC(C)C1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C(C)C)N1 26638575 OXDMFICMRHFYME-JGCGQSQUSA-N 649.836 6.176 5 1 KKBF C[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 27190780 YKSBUNADFRCQQK-WVLWKRQNSA-N 585.616 7.480 5 1 KKBF CCOC(=O)c1cn(Cc2ccccc2[N+](=O)[O-])c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O 36331611 CKSQSWVWYANPQV-UHFFFAOYSA-N 597.693 6.504 5 1 KKBF O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 72140830 DAIYPKRXKLAMSV-UHFFFAOYSA-N 660.618 8.726 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135052 RDHLVBZFCPEADU-MSOLQXFVSA-N 527.547 6.333 5 1 KKBF O=[N+]([O-])c1cccc(C([P@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)[P@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)c1 95615750 XRCRSLIQUFTAOM-CRKOEVGVSA-N 728.412 10.763 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100781508 SVQBXFMDOMCWNO-YMZWWGACSA-N 600.884 8.729 5 1 KKBF endogenous,in-man COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 105113336 JEDPXBPFWSJAME-UHFFFAOYSA-N 627.746 5.149 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C=C\C1=C(C)C[C@@H](O)CC1(C)C)CO 255251337 ODGGKCNQKSEQNL-DNJDVPCASA-N 584.885 9.376 5 1 KKBF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587053216 BJCXURSSJALLLG-NSHDSACASA-N 523.170 7.473 5 1 KKBF CCCCOc1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587058064 ZZMCYHDYDJDZRS-HXUWFJFHSA-N 523.815 6.193 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)[nH]c12 587118424 MYMJROYOQIDBPS-UHFFFAOYSA-N 629.538 5.373 5 1 KKBF Cc1cc(Br)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587173083 UNIZPSNEIHOLJT-UHFFFAOYSA-N 773.638 9.067 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587180793 MRRYNMXIDDKCJZ-FQEVSTJZSA-N 951.082 7.818 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587343389 SHHPHYXGXFFVMU-DGPALRBDSA-N 525.488 6.223 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)CC1 587578737 XJJCSOORLWUDGC-RNAHPLFWSA-N 561.591 5.235 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587853368 QGYALKGFLKNDRS-PWECECGKSA-N 579.923 6.731 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587857786 MZRQLQJDZTVWNR-XFNZEKPQSA-N 575.441 6.789 5 1 KKBF O=[N+]([O-])c1cccc([C@@]2(CCNc3ccc(Oc4ccccc4)cc3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1 962952367 HCUQYPUXPYCORG-MGBGTMOVSA-N 603.641 7.803 5 1 KKBF CN(c1ccccc1)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1[N+](=O)[O-] 963064204 DRXBOJQTRBSDSJ-FEVNIDIWSA-N 586.645 5.931 5 1 KKBF CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(Cl)cc4)n3)cc2)CC(C)(C)N1[O] 1857544723 VSUHZFYKALKPLP-UHFFFAOYSA-N 539.016 5.622 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@@H](O)CC2(C)C)[C@](C)(O)C1 2356504463 SCJRNAKKXUSBHB-PVFBWGOMSA-N 642.921 9.049 5 1 KKBF O=C(COc1c(F)cc(-c2ccc(C(=O)O)cc2)cc1[N+](=O)[O-])NC(c1ccccc1)(c1ccccc1)c1ccccc1 3936961 OTYIPHLVBZIZBW-UHFFFAOYSA-N 576.580 6.586 5 1 KKBF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCOC(=O)c1ccc2ccc3cccc4ccc1c2c34 29336407 SFULXVTXTCFDGO-ULZXUJSDSA-N 501.667 6.488 5 1 KKBF CCc1c2[n+](cc3c(OCc4cc(C)ccc4[N+](=O)[O-])c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 40918862 IZNGBFSPGKWCST-UHFFFAOYSA-N 515.586 5.734 5 1 KKBF COc1ccc(CN(C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC 49605706 BSQIXBSTVWCXFK-UHFFFAOYSA-N 553.634 6.155 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c(O)c4c3OC)C(=O)C[C@](C)(O)O5)c2c1 59353055 XQLGSHUQZMPBGG-JGCGQSQUSA-N 588.565 5.194 5 1 KKBF endogenous,in-man CCN(CC)CCOc1c2ccc(Cl)cc2nc2c3cc(Cl)ccc3n(CCN(CC)CC)c12 64539441 NFLBOQQSMVRLTN-UHFFFAOYSA-N 501.502 6.712 5 1 KKBF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82134865 HCWQECLHCDILLD-AOMKIAJQSA-N 513.520 5.991 5 1 KKBF CCN1CCN(C[C@H]2S[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82165105 QYWINVBBKSLXRA-QIKUIUABSA-N 736.859 5.018 5 1 KKBF Cc1nc(NCCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 84586955 PQVNFTGMPLOBAQ-UHFFFAOYSA-N 535.004 6.041 5 1 KKBF CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccccc3[N+](=O)[O-])C(C)(C)O[C@H]2CC[C@@]1(C)O 150606146 KEUKSSSJWLDYDQ-JHIUZEOPSA-N 625.847 7.795 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1 261517192 DHNSFMNURMJEQV-MMCAPIKQSA-N 893.168 6.196 5 1 KKBF O=C(O)c1cc2[nH]c(-c3nc(Br)sc3C3CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587012317 IEWVJENWZYVUDP-UHFFFAOYSA-N 574.412 6.608 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)cs2)cc1 587013310 UBWUZLCUPBZRKK-UHFFFAOYSA-N 530.404 6.295 5 1 KKBF COc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2n1 587173069 TZHQLARXNYGYNA-UHFFFAOYSA-N 711.729 7.400 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587219390 OHQOCTBQBYTSOP-VWLOTQADSA-N 509.606 6.959 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1OCC(=O)NC(C)C 587225619 SYXQVJSXXYMZJC-UHFFFAOYSA-N 593.592 5.424 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)CC1 587270604 WKIVKGBSNLAOML-UHFFFAOYSA-N 513.270 5.152 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(=O)c3cc(C4CC4)nc4onc(C)c34)c2c1 587620947 JYZRIXADZVZTAT-UHFFFAOYSA-N 639.646 6.494 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)cc3)c(=O)c3ccccc23)cc1OCC 587669786 PEPIKYXOKHTKDY-UHFFFAOYSA-N 567.602 5.319 5 1 KKBF CC1(C)COC(CCCC[C@@]2(c3c4ccccc4cc4ccccc34)NCCc3cc(-c4ccccc4)ccc32)OC1 962664897 KWXNJKQVFSGNSN-LDLOPFEMSA-N 555.762 9.009 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(c2ccc(F)cc2C[C@@H]2CCCN21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963092723 AHVHLLHUFCGWFD-QVNPGDCISA-N 753.919 9.341 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(N3CCCCC3)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212401 DNOHBDVCGIZHJM-FREGXXQWSA-N 670.700 6.610 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cnn3c2CCCC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223708 LWVVKEZETJWUBQ-XCZPVHLTSA-N 625.594 5.091 5 1 KKBF Cc1[nH]c2ccccc2c1[C@@H](c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1)c1c[nH]c2ccc([N+](=O)[O-])cc12 1857636098 GSQWHXXQPSWLJX-MGBGTMOVSA-N 565.608 8.882 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356636348 FQDBTCVLYJHGJQ-MPQUPPDSSA-N 568.886 10.547 5 1 KKBF CC(C=CC=C(C)CCC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356706389 DJFJTKJCZUNZRV-UHFFFAOYSA-N 576.950 11.776 5 1 KKBF Cc1c(OCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@@H]43)C2)ccc2c1oc(=O)c1ccccc12 2356732763 VDLDQAOJUODQEB-JIJCSOQJSA-N 652.916 10.587 5 1 KKBF C[C@H]1CCCC[N+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+]3(C)CCCC[C@@H]3C)ccc1-2 26579862 CXZOGLKSWHZXDY-SQQLZNQCSA-P 546.756 5.593 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2Oc2cc(Oc3ccccc3)ccc2C(=O)O)cc1 26990949 XCFSYVVFVVLRBA-NELYLQANSA-N 681.786 8.583 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)C(F)(F)F)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27326185 VWHZWDRIMLETBG-JAVUZYRSSA-N 562.548 5.155 5 1 KKBF NCCCCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27637641 XFMKPDFBQCITKB-JJNGWGCYSA-N 530.503 7.601 5 1 KKBF O=C(O)CCCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc12 71296263 WGKFTSMCBXFKKS-UHFFFAOYSA-N 517.386 5.464 5 1 KKBF Cc1ccc2oc3c(-c4c(O)ccc5ccccc45)c(O)c(-c4c(O)ccc5ccccc45)c(O)c3c(=O)c2c1 72178629 ZGCAVMKCCYJVIA-UHFFFAOYSA-N 526.544 7.717 5 1 KKBF CN(CCCCCCCCNc1cc2nc(-c3ccccc3)nn3c4ccccc4c(c1=O)c23)Cc1ccccc1 95571946 ZXJPZQJNHXHSSU-UHFFFAOYSA-N 543.715 7.385 5 1 KKBF C[C@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[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 95607593 WANDWRZREYOUTL-WTNBPJKTSA-N 794.942 6.401 5 1 KKBF O=[N+]([O-])c1ccc(OCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccc(Cl)cc2Cl)cc1 96914516 YEZNXLAQJCCZPP-UHFFFAOYSA-N 557.209 5.830 5 1 KKBF COc1ccccc1CNc1nc(NCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 105121911 IOCYZSSECUEHDV-UHFFFAOYSA-N 588.665 5.117 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105191124 RIUIAMCBLXLNFU-UHFFFAOYSA-N 622.534 7.845 5 1 KKBF CN(CCCN(Cc1ccccn1)Cc1ccccn1)CCCn1c(=O)c2ccc3c(=O)n(CCCN(C)CCCN(Cc4ccccn4)Cc4ccccn4)c(=O)c4ccc(c1=O)c2c34 150536602 BOFMVIBEKSTVTC-UHFFFAOYSA-N 887.102 5.474 5 1 KKBF O=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON(c5ccccc5)[C@H](c5cccc([N+](=O)[O-])c5)[C@H]4C3=O)cc2)cc1 150611662 UUIGNRLGAJEAOJ-PYXABJJBSA-N 842.821 7.196 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169715732 JWIXQLYEPDLLJM-XDFJSJKPSA-N 593.728 5.117 5 1 KKBF FC(F)(F)c1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253634959 WZFIEHXKZQVWLZ-OEQFBNTKSA-N 903.024 9.734 5 1 KKBF O=C(Nc1cc(-c2ccc(-c3ccc([C@H](O)c4ccccc4[N+](=O)[O-])cc3)cc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O 299867231 XSOMANPBJVKCHV-FIBWVYCGSA-N 637.670 6.588 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(Br)ccc(Br)c2[nH]1 586949194 UNCANMJOPJCWAV-UHFFFAOYSA-N 566.231 5.772 5 1 KKBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4nc5ccccc5nc4cc3[nH]2)C[C@@H](C)O1 586969276 VGWMHBCHYBEUMU-IAGOWNOFSA-N 507.623 5.508 5 1 KKBF c1ccc(C(SCCc2nc3c4ccccc4c4ccccc4c3[nH]2)(c2ccccc2)c2ccccc2)cc1 586969962 CNMASEADBDRJLY-UHFFFAOYSA-N 520.701 9.137 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587057372 WCDBOFYSQLTKBN-OAHLLOKOSA-N 519.705 6.033 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587058521 ZRBNFOPFQYGQFF-RUZDIDTESA-N 530.415 6.531 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325207 CTPHQZBOKLFNEI-ZCYQVOJMSA-N 534.323 5.954 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1O2 587337611 BTLBNSJJVPPYKV-HVIPQOSHSA-N 590.604 6.246 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c(OC)c1)CC2=O 587490346 FYLXOVMLMJDKMY-HSZRJFAPSA-N 547.969 5.389 5 1 KKBF Cc1ccc(Oc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc3n2C)c([N+](=O)[O-])c1 587575337 JIFNZFGNKGHRCW-UHSQPCAPSA-N 522.513 6.596 5 1 KKBF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587575649 KARZVDCTWWKFFF-OFSOJUDTSA-N 506.514 6.315 5 1 KKBF CCc1c(-c2c(C)c3ccccc3n2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620499 DDJHCPUIKZRPGA-UHFFFAOYSA-N 518.595 5.915 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3ccc(F)cc3)c2c1 587621060 MTZSTFGWKOXZLI-UHFFFAOYSA-N 551.983 7.012 5 1 KKBF CCn1c(=O)c2c(c3ccccc31)OC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)[C@@]21c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962673532 HPCQGCPQXKSBED-SBVPHTNJSA-N 727.692 6.686 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21)c1cc(OCCCN)ccc1-4 962959980 RKZSXXAKLGNTES-YACUFSJGSA-N 769.864 8.602 5 1 KKBF CC(C)(C)OC(=O)N1CCN(Cc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963218292 RCKXKQKEBOXMTK-QWOOXDRHSA-N 779.803 6.611 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CC3(CCN(Cc4ccccc4)CC3)Oc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228963 FXKMSTSBMJKWOW-XGRMFJBFSA-N 782.806 7.530 5 1 KKBF COc1ccc2c(c1)[C@@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](N=O)C2 963230477 YFHWXDGDEAWELZ-AIQWNVMPSA-N 666.599 5.412 5 1 KKBF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C([C@]5(C)c6c(cc([N+](=O)[O-])c(O)c6[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC5c6ccccc6-c6ccccc65)[C@@]4(C)CC(=O)[C@H]32)C1 963243098 ZPJGJDNXPARRAU-CBSLMQBVSA-N 847.918 8.374 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C=CC1=C(C)C[C@H](O)CC1(C)C)CO 2356561054 ODGGKCNQKSEQNL-AGSXMJPOSA-N 584.885 9.376 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CO 2356706866 WCOVBOMHPCOREG-YDAXCOIMSA-N 570.902 10.795 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2480053 IDYAJVREMDCRFK-UHFFFAOYSA-N 535.837 6.538 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4215141 ODYBSFAGSIQRCU-VOFHVUKISA-N 501.555 5.642 5 1 KKBF CCN(CC)CCOc1cc([N+](=O)[O-])c2cc3cc([N+](=O)[O-])c(OCCN(CC)CC)c(Cl)c3nc2c1Cl 29463283 RRZYQHPMUCUKIS-UHFFFAOYSA-N 568.458 5.952 5 1 KKBF COc1ccc2c(ccc3c(-c4c(O)ccc5c4ccc4c(-c6c(O)cc(OC)c7c6ccc6cc(O)ccc67)c(O)cc(OC)c45)c(O)cc(OC)c32)c1 49823208 UVRKBDXVSOFXIN-UHFFFAOYSA-N 730.769 10.502 5 1 KKBF biogenic,in-vitro O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103218476 CMNKKJHCFOCPHA-PVBLUSGHSA-N 529.896 5.637 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@@H](CC)CC[C@@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163668 YQPDCJQOSMODTG-SFTDATJTSA-N 547.656 5.764 5 1 KKBF Cn1cc(NC(=O)c2cc([N+](=O)[O-])cn2C)cc1C(=O)Nc1cc(C(=O)Nc2ccc(C(=O)NCCCC(=O)N(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)n2C)n(C)c1 169361240 KTMAEXKKSYCPSV-UHFFFAOYSA-N 880.927 5.197 5 1 KKBF CCCCCCn1c(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(c-2n3)c1=O)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5CC)[C@]1(C)C4=CC=C(C(=O)OC)[C@@H]1C(=O)OC 195108025 FDAMJIJYCHKVAL-VRANHDFKSA-N 803.957 7.223 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221645 JRHJXXLCNATYLS-FMXHKXKHSA-N 584.885 9.615 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 257537750 RZEVGLVRLUDYEA-JFPQFKENSA-N 600.884 8.970 5 1 KKBF endogenous,in-man O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 586994997 AFMANLJRHFCOLR-SANMLTNESA-N 652.592 9.324 5 1 KKBF COc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(Cl)n1 587083786 LMYOYHVNWBQLSQ-UHFFFAOYSA-N 513.893 5.569 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587111641 QCWCIKJECIPPPK-UHFFFAOYSA-N 530.222 7.605 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587261860 DJJWMLUAJXLTSA-CQSZACIVSA-N 544.973 5.277 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H](CCC(=O)OC)[C@@H]3C 587305813 ATDOFOKQWRBORO-OJJGSOGOSA-N 965.069 7.417 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587752616 SHDAWHSOQXIKDB-TVOZSDKOSA-N 567.411 5.572 5 1 KKBF CCCCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653778455 RFHCLYCJPLFYAI-UHFFFAOYSA-N 721.036 10.240 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)N12 962667414 NUFXSVNBFBAZBT-LSYYVWMOSA-N 501.514 5.049 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc3c(c2)OCCO3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218272 QSXMDVZJQBNJIZ-FSDHKBRXSA-N 759.680 6.230 5 1 KKBF COc1ccc2cc3c(=O)n(C)cc([C@H]4c5ccc(C)cc5C[C@H](CC(=O)O)N4C(=O)OC(C)(C)C)c3nc2c1 963915101 KVVLBQBPVHTUSW-PIIWDFAUSA-N 543.620 5.130 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c(-c3ccc(F)cc3)n2)c([N+](=O)[O-])c1 1772573584 AMNPYDVMDRSMBH-UHFFFAOYSA-N 546.478 6.135 5 1 KKBF COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1857771879 SRKRCWWRTAVACN-ZPGRZCPFSA-N 822.937 7.871 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O 2356430194 PBCRZPBVBGFGLJ-IMZOMXPVSA-N 911.362 14.451 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356433169 ZJEXZWYLJSEOID-GOTMYDHGSA-N 897.200 6.976 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 84586413 ZDWOBDFRKWTVOJ-UYNHNRTPSA-O 680.029 7.190 5 1 KKBF C1=C[C@@H]([N+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N+]6([C@@H]7C=CCCC7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)CCC1 169355553 WIHLVGZFKARCLL-KKMSDHIOSA-N 749.056 7.878 5 1 KKBF CC(C)c1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(O)c(C(C)C)c1 586897168 ZTYCFFINIMVCQR-UHFFFAOYSA-N 548.595 7.464 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586959860 RQSVNHQXHMDJRM-XIFFEERXSA-N 695.794 8.131 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058853 RUWDOPJJXVAKDQ-ILBGXUMGSA-N 600.300 7.812 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)N(C)Cc3ccccc3Cl)c2c1 587618160 NULWLMMOQGSWFY-UHFFFAOYSA-N 543.001 5.120 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccs3)c(C(=O)C(F)F)c2c1 587620513 UWGIUIXBEUSNPP-UHFFFAOYSA-N 507.496 5.062 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(C)Cc1ccc(Br)cc1[N+](=O)[O-] 961777202 OBLYNRAFQKDGQB-VWLOTQADSA-N 516.436 5.967 5 1 KKBF Nc1ccccc1S[C@@H](C[C@]1(c2ccccc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1 962474427 KLSHYJKSJXCMJA-WYBSBHKMSA-N 748.861 9.000 5 1 KKBF Cc1ccccc1[C@]1([C@H]2CCC[C@@H](C(=O)O)C2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963020796 NTFQCNHLFQOFDC-OHQFCCJBSA-N 585.704 6.277 5 1 KKBF Cc1c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)n(-c2cccnc2)c1C 963218133 GCWYYQFWKCMUBJ-DITALETJSA-N 689.681 6.669 5 1 KKBF C[C@]1(c2c(F)cccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227644 QLTVPOHVFWJXRB-ZOYWYXQUSA-N 647.999 6.525 5 1 KKBF C[C@@]1(c2cc(F)ccc2[N+](=O)[O-])c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963548603 HNVNSWMQZHHJHB-MHZLTWQESA-N 552.484 5.669 5 1 KKBF Cc1cccc2c1[C@H](c1cc([N+](=O)[O-])ccc1N1CCCCC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963862953 KXJQPTULTHHHDY-RLWLMLJZSA-N 509.603 5.619 5 1 KKBF CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Br)cc1 1772574858 AZSHUNSOAJCZTR-MUEKUWCCSA-N 612.550 5.425 5 1 KKBF O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Br)cc3)n2Cc2ccccc2)cc([N+](=O)[O-])c1 1857577302 JHZQEYZIFNRHNI-UHFFFAOYSA-N 526.372 5.865 5 1 KKBF COc1c(OCCCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857590102 RMVZUAIZGGPXDC-UHFFFAOYSA-N 575.746 7.778 5 1 KKBF Cc1ccc2nc3c(cc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=N)n3C3(c4ccc(F)cc4)CC3)c(=O)n2c1 1857647079 CXTYXDWBEFIKFC-UHFFFAOYSA-N 561.539 5.062 5 1 KKBF COCCOCCOCCOCCOC(=O)Oc1c(Br)cc(Br)c2nc3cc(Cl)ccc3nc12 1857769743 VTOVISSNCJBJTN-UHFFFAOYSA-N 622.694 5.173 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 774232 TZINIOVIGMQLRV-UHFFFAOYSA-N 547.564 5.314 5 1 KKBF CCCC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C 3934043 UZWRTHNDUIGESX-YLINKJIISA-N 599.921 7.136 5 1 KKBF investigational COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCCN(C)c2ccccc2)cc1 4081297 DIPVEHBSGIQKLW-UHFFFAOYSA-N 546.580 5.199 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153561 BHZXNQVYRANRFM-BNKYSVCDSA-N 537.544 5.119 5 1 KKBF N=C(N)Nc1ccc(NC(=O)Nc2ccc(/N=c3\c4ccccc4[nH]c4cc([N+](=O)[O-])ccc34)cc2)cc1 26841010 INCJQYDDUZDVIR-UHFFFAOYSA-N 506.526 5.411 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCN(C)CCCCCN(C)CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1 28765575 DLJHRGAAHYIUIQ-UHFFFAOYSA-P 680.897 7.588 5 1 KKBF O=C(OCCOC(=O)c1c2ccccc2nc2c1[nH]c1ccccc12)c1c2ccccc2nc2c1[nH]c1ccccc12 44351177 QARSKUJTUHGKBJ-UHFFFAOYSA-N 550.574 7.066 5 1 KKBF CCc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@]1(C)C5=CC=C(C(=O)OC)[C@@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 95615189 TYACUJIUKCIULA-JODFMMGKSA-N 780.875 5.811 5 1 KKBF Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1 150615991 KSXLETNRCMCRAQ-UHFFFAOYSA-N 680.764 9.761 5 1 KKBF in-man COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 163999001 WBONTQBMIOJOIH-UHFFFAOYSA-N 667.811 5.693 5 1 KKBF COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-] 299820653 HKJQCLDMJYVJDA-UHFFFAOYSA-N 609.014 5.954 5 1 KKBF O=C1[C@H]2[C@@H](C(=O)N1c1ccc(Br)cc1)[C@@]1([N+](=O)[O-])C=C3c4ccccc4N(c4ccccc4)[C@]32[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 299847255 ZTLOLDGPZRPSSH-IQGHLSJTSA-N 766.402 6.140 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010603 LVPKNGCXNBXREZ-RDDMENKBSA-N 505.956 5.101 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587055963 RQLFMKSNUAUDHC-MRXNPFEDSA-N 535.704 5.913 5 1 KKBF CC[C@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)n1cc(I)c(C)n1 587184937 NIEVWABNOJBENN-HSZRJFAPSA-N 620.403 5.954 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3F)c2c1 587617431 FMZQKVURZGUFAH-UHFFFAOYSA-N 537.447 5.274 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cccc([N+](=O)[O-])c1 587745569 HWTICGNNVYOSKD-SHACYNPGSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587748522 VKPRHDAVIDJCJB-SGANQWHYSA-N 507.363 5.973 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-] 587860088 OULWNBWAQXCEAR-UHFFFAOYSA-N 563.419 5.962 5 1 KKBF Cc1cccc2sc(NC(=O)COc3cc4cc(c3)Oc3cc(c([N+](=O)[O-])cc3[N+](=O)[O-])Oc3cc(OCC(=O)Nc5nc6c(C)cccc6s5)cc(c3)Oc3cc(c([N+](=O)[O-])cc3[N+](=O)[O-])O4)nc12 653767599 ALTLMSZCGBENHV-UHFFFAOYSA-N 988.882 10.673 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2ccccc21 963026097 WKZYIPILBKYJNT-BIVGEMDISA-N 828.107 8.217 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963037356 JTPOPWGAEXIVFW-LHXZUMEBSA-N 657.025 8.136 5 1 KKBF C[C@@]1(c2cc3c(ccc4ccccc43)oc2=O)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044824 WBXOTTILXPMFDO-IMFBIXIZSA-N 643.642 7.748 5 1 KKBF Cc1oc2c(c1C)[C@@]1(CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215877 NUFCWEYMSLFTJT-JKFCTSDTSA-N 639.617 6.259 5 1 KKBF COc1ccccc1[C@]1(CCc2cc(F)c(F)c(F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225675 AXFLVOKGEQVEJB-GUFBGCBBSA-N 769.685 7.771 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COc1ccccc1)C2 1772624940 HLOOTFAQODXAHN-CUIMEFIMSA-N 502.675 5.143 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356644969 ZCFHHBNXSVSZJG-OYEZVYLDSA-N 598.956 10.975 5 1 KKBF CC[C@@H](C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356660984 PDOUICUKTQRPHO-GVIAJTKUSA-N 819.177 11.530 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C[C@H](O)C=C(C)C 2356706274 AIVAPTUQTJANQX-RRHRGVEJSA-N 552.887 11.909 5 1 KKBF CNC[C@@H]1C[C@H]2[C@H](O[C@H]3[C@@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@@]4(O)[C@@H](O)C5(CCCC5)C[C@@H]2[C@@]34O)[C@]2(CC[C@@H]3CCC[C@@]32c2ccc(O)cc2)[C@@H]1O 2356709576 KVKBZDSUTAAYRN-FSGBVFMGSA-N 859.029 5.839 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)[C@]4(CC[C@H](CCc5ccc6cc7cccc(CCCCCO)c7cc6c5)C4)C[C@@]31C)[C@@]2(C)O 2356846197 OKZZDOMUGREICG-RVWWOGIMSA-N 776.159 9.719 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 767338 PPQLYSLQPBZCTR-LADGPHEKSA-N 528.348 5.081 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 773739 NHEYKKUQSYPCST-UHFFFAOYSA-N 503.486 5.320 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4050711 NVKMYLQJCWPSGW-BDYUSTAISA-N 517.582 5.318 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273608 DKBLJHRLUUNFHD-DHIUTWEWSA-N 537.491 5.552 5 1 KKBF CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(CCCc1ccccc1)Cc1ccccc1 26487156 BEUHMPXBMIGEPN-UMSFTDKQSA-N 624.738 6.869 5 1 KKBF CN1CCN(CCCNc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NCCCN7CCN(C)CC7)cc6)c5[nH]c34)cc2)CC1 49677733 XZKYCKRKFIARCE-UHFFFAOYSA-N 743.957 5.285 5 1 KKBF Cc1c2cc[n+](CCNC(=O)C[C@]3(C)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2c(C)c2c1[nH]c1ccccc12 66252720 JEOMUHOVHCBIPW-VVBGHARRSA-O 600.827 8.153 5 1 KKBF CN(C)CCCn1c(=O)c2cc3cc(CCN4CCCCC4)c4cc5c(=O)n(CCCN(C)C)c(=O)c6cc7cc(CCN8CCCCC8)c8cc(c1=O)c2c1c3c4c(c65)c7c81 95613229 VBCCHMBAKSSILM-UHFFFAOYSA-N 831.074 7.105 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 150346745 HAUSPSIZKPPOQS-BGIIEWEFSA-N 858.986 10.467 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(-c2cccnc2)cc1 165237120 HZMVWMGETPHMFD-UHFFFAOYSA-N 902.474 8.345 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586892317 WNLOQOMUFKIRBF-BNHRFMORSA-N 514.537 6.216 5 1 KKBF Cc1ncc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C)c1Br 586979486 NRSPWLQWJIOUHZ-UHFFFAOYSA-N 556.372 6.286 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)cc(C(F)(F)F)c4[nH]3)c-2cc1F 587172403 HVAHJXLSAMOLRW-UHFFFAOYSA-N 827.608 9.778 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 587611237 FWDUUEMBKNRXCW-ZEQKJWHPSA-N 550.386 6.917 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccs3)c2c1 587619237 DGRFYWLBXPFQLS-UHFFFAOYSA-N 525.486 5.197 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2cccn2-c2ccc([N+](=O)[O-])cc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471479 DIPANPYTYVRAKT-BHYZAODMSA-N 621.049 6.784 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2cccc([N+](=O)[O-])c2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963083193 VNUWUXJSRNVTGP-QZCRLSDHSA-N 785.540 8.403 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092361 KIHRPIVVUPPPLM-GKCOYCRUSA-N 664.733 8.706 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963147936 ZWYOLUZRPUNMOH-RUZDIDTESA-N 610.383 5.817 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCS(=O)(=O)c2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1 963175950 MVYLCJMSCZJTHW-RDPSFJRHSA-N 603.402 5.627 5 1 KKBF Cc1cccc([C@@]2(C[C@H]3CC[C@@H](C(=O)O)C3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963217831 DBJMKCUUSVNTLD-YPJQFZONSA-N 721.719 6.912 5 1 KKBF O=C1COc2ccc([C@]3(CC(=O)C(F)(F)F)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2N1 963226469 ODTHNLFFQGPQMK-OSPAZUARSA-N 762.606 5.565 5 1 KKBF CCOC(=O)c1cccc([C@]2(CCc3ccc(OC)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963227725 QXEXAZPCJNEYMY-VVXVWDIVSA-N 787.778 7.531 5 1 KKBF NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCCCCCC2)c([N+](=O)[O-])c1 38146257 ZSXXZCVGVUKEKX-VWLOTQADSA-N 573.532 6.789 5 3 KKBF CN(CCCNC(=O)c1cccc2cc3cc(Br)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(Br)ccc3nc12 26402023 YHUVHHJHBRSIRF-UHFFFAOYSA-N 713.474 7.486 5 1 KKBF CCCCC1(CCCC)[C@H](O)[C@H](c2ccc(OCCOCCOCC[N+](CC)(CC)CC)cc2)c2cc(N(C)C)ccc2S(=O)(=O)N1C 27205674 ZNHVKQPQGYQGOK-FZNHDDJXSA-N 691.012 6.287 5 1 KKBF CNCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27642754 FEYPREXMMYPWIS-FEZSWGLMSA-N 502.449 6.691 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(OC)cc1 28654274 CSFRTUCDLGCBRB-NSOVKSMOSA-N 636.510 6.815 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3ccccc3nc12)CCCNC(=O)c1cccc2cc3ccccc3nc12 28765816 QIARUCTXDKAUQJ-UHFFFAOYSA-N 555.682 5.961 5 1 KKBF C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 42851293 KVZAUSFACDUTTM-DVHCWNKNSA-N 575.834 9.798 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82221491 VOWCBLNBCZETES-UHFFFAOYSA-N 501.587 6.411 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 85489869 ANVAOWXLWRTKGA-URFGPDKMSA-N 536.888 12.462 5 1 KKBF biogenic,in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85563626 QKSASIXPZVMNOQ-FRDLTTBHSA-O 827.117 12.125 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 85982864 ONQKWANDXQNLEJ-ILDRMZAWSA-N 584.885 9.999 5 1 KKBF in-man COc1cc(-c2c3c4cc(OC)c(OC(C)=O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC(C)=O)cc4c23)ccc1OC(C)=O 85995004 JUKYGRXMJVOWKH-UHFFFAOYSA-N 655.612 5.829 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 95611975 FBMLVNDXALQUNW-YOQFBINUSA-N 746.770 7.346 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)C[C@@H](O)C1 100735902 DMASLKHVQRHNES-VJYFPHPWSA-N 552.887 11.577 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2ccc(OC)c(Br)c2c2cc(OC)c(OC)cc12 103174192 FMDSQPJLTLTJCK-HXUWFJFHSA-N 608.371 6.377 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCc3ccccc3)c2cc1OC 105121901 YCQVXOGEGNYAMR-UHFFFAOYSA-N 586.693 5.541 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc([N+](=O)[O-])cc3)n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c1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN=C5C2)OCO4)CC[N@@+]1(C)[O-] 299845954 LWAYRUKJQGEVTF-BYUPDSDESA-N 606.675 6.703 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@@H]%13[C@@]%114C[N+](C)(C)C[C@@]%104C=9[C@@H]8[C@H]7C5=C6[C@@]23C1 377806640 GIMJQUGFAHIIBH-LNXDMWEOSA-N 870.970 12.602 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)nc12 587110226 WWWRLZSWHNYBIU-UHFFFAOYSA-N 546.221 7.731 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c-2cc1F 587172853 NMPOOFCSIRBPMX-UHFFFAOYSA-N 725.712 7.904 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(Br)c(Br)cc3[nH]2)CC1 587269703 MNKZOEPPLOKFNL-UHFFFAOYSA-N 508.170 5.016 5 1 KKBF Nc1c([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587343082 RPABPZWCSZEYIV-ABYGYWHVSA-N 510.477 6.071 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(OCCCC(=O)O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCC(=O)O)cc1C4=O 587485999 XSZBMFUIPUDGIN-QZNUWAOFSA-N 762.811 9.239 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587677133 GWLVCYVBODTXFA-FNODVLLQSA-N 575.232 6.413 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587743977 CFSMICBNKGUYMH-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1ccc3ccc4cccc5ccc1c3c45)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673962 LKODSFAPAGDZNQ-YTTGMZPUSA-N 565.591 8.408 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cn(C)c(=O)c2cc3cc(C)ccc3nc12 962989459 QFVDSOQOXQTLKC-MGBGTMOVSA-N 596.083 5.813 5 1 KKBF CC[C@]1(c2cc(F)cc(Br)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240872 SQTWILQJLFKLED-CMVGPNDKSA-N 706.477 7.024 5 1 KKBF O=C(O)c1cccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc([N+](=O)[O-])c6)c5c4)cc32)c1 1857601394 OMJOZUNHBKJDCF-UHFFFAOYSA-N 501.542 6.966 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356435115 RSHFXVVRRRVVNQ-DFZIVHBMSA-N 731.027 8.538 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12C[C@H]1CC[C@H](CC=C(C)CO)C2(C)C)C(C)(C)O 2356510888 PWASQOJWIJYLBJ-NAPDXTEDSA-N 705.124 13.570 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356620929 JJPMVSRTRMLHST-XXKIVBBDSA-N 584.885 9.684 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356677643 HDJYITIIMLFASR-KLESUSOLSA-N 552.887 11.433 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC(C)=C(C)C=C[C@H]1C(C)=CC[C@@H](CC(C)=CCO)C1(C)C 2356681011 BBIJUXNHOYRCKI-HAKTVMAJSA-N 719.151 13.817 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc([C@H](C)CC)cc4-2)O1)O3 2356798055 OUSGEUWQGJBKGP-PDZKPTEYSA-N 867.692 11.278 5 1 KKBF COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 38146156 BRMJMCXRTLWEGV-RPLLCQBOSA-N 527.577 5.247 5 3 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384677 OXKNPDBMCGNOGH-JCGOJSMZSA-N 900.039 7.644 5 3 KKBF COc1ccc(CN(C)Cc2ccc(NC(=O)c3cccc4c(O)c5ccccc5nc34)cc2)cc1OC 13603179 CDIOUAPPWVXPJV-UHFFFAOYSA-N 507.590 5.995 5 1 KKBF COc1cc2ncc3c(N)nc(-c4cncc(OC[C@H](N)Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC 49784862 WEKPBIWDHVJAHJ-LJQANCHMSA-N 549.553 5.412 5 1 KKBF Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 72176654 CIFNTXGIRNWEEQ-UHFFFAOYSA-N 568.681 5.728 5 1 KKBF COc1cc2c(C)[n+]3ccc4c(OC)c(OC)ccc4c3cc2c(-c2ccc(-c3ccccc3)cc2)c1OC 95576122 NEMHJMQQKYQMIC-UHFFFAOYSA-N 516.617 7.409 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104961577 TYWZAXZVRXLEKF-SANMLTNESA-N 597.807 5.769 5 1 KKBF CCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O 169308501 RVAKAQOGFUOQBW-UHFFFAOYSA-N 615.558 7.801 5 1 KKBF CCCCCCn1c(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(c-2n3)c1=O)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5CC)[C@@]1(C)C4=CC=C(C(=O)OC)[C@H]1C(=O)OC 169359396 FDAMJIJYCHKVAL-FIDODZLVSA-N 803.957 7.223 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 211254044 KOYXUTSDUYAPIZ-NMUBOZGASA-N 763.269 6.213 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253920471 BKXPSTDRLRHBDC-MMJPGJBOSA-N 596.039 5.967 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1 261517191 DHNSFMNURMJEQV-CPAKNSAISA-N 893.168 6.196 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299840208 VXYJRLSBNZTHPV-HHHXNRCGSA-N 667.111 7.377 5 1 KKBF COc1ccc2nc3ccc4ccn(C[C@@H](O)CN5CCC(C6CCN(C[C@@H](O)Cn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377819881 DPAPEWUYBPAMKW-TYHGNQNSSA-N 776.982 7.862 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)cc(Cl)c2[nH]1 586949115 QBXPTNKCUYJYTP-UHFFFAOYSA-N 521.780 5.663 5 1 KKBF CCCCCOc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2cc1Br 586949432 WHIGYVGGDRNTOP-UHFFFAOYSA-N 573.469 6.579 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c3ccccc3c3ccccc3c2[nH]1 587119692 UQRMKTOQDATJKA-HNNXBMFYSA-N 531.607 8.198 5 1 KKBF O=[N+]([O-])c1cnc2[nH]c(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)nc2c1 587123842 USGJTCZOECSZAD-ORCRQEGFSA-N 556.298 6.913 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(F)c4[nH]3)c-2cc1F 587172686 KCDKAODVWKOYPV-UHFFFAOYSA-N 698.705 8.135 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5ccc(NCCN(Cc6ccccn6)Cc6ccccn6)cc5-c5c6cc(F)c(=O)cc-6oc6cc(O)c(F)cc56)[nH]c4c3)cc2)CC1 587172900 PIBAABCFBULPPM-UHFFFAOYSA-N 912.014 8.996 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512960 QGPZCTPYNPAJGH-LYFPGCHRSA-N 525.557 5.790 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(-c3ncccc3C)c2c1 587620699 YXAQFNRREGAEGM-UHFFFAOYSA-N 506.462 5.275 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587690977 AOXSAHBAJQZLSW-CFMSYZGJSA-N 520.182 5.534 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587749687 FCKSCGBWALEHAK-SFNQZPIRSA-N 567.455 7.420 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587843344 YUBQAMYRVJKXLR-DAOPMYJZSA-N 585.835 5.550 5 1 KKBF O=[N+]([O-])c1cc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccc1Oc1ccc(F)cc1F 962953453 ITEBYCLNVLTWPP-XMMPIXPASA-N 520.454 6.425 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)c2scnc2C[C@@H]1C(=O)O 963135121 DCQPATWGUDWAFF-CTNGQTDRSA-N 595.621 6.698 5 1 KKBF CCCc1ccc([C@]2(c3cccc(Br)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213078 GESZEKAZOZDMLR-OMGNGIFRSA-N 778.612 8.476 5 1 KKBF CCN1C(=O)[C@@H]([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)c2ccccc21 963215488 BJODVNPFVSESCP-QLBDATJOSA-N 706.664 5.550 5 1 KKBF CCOC(=O)[C@H](Sc1ncnc2c1nnn2Cc1ccccc1Cl)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231711 YMNDIWDUFPDPGH-MAIKCFGOSA-N 881.280 6.645 5 1 KKBF COc1cccc([C@]2(c3c(Cl)cccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963243071 ZEFHOEUKHWPUFV-VWLRAHFJSA-N 757.539 7.471 5 1 KKBF O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 1772652224 BYXVASWVBWWPQN-UCQKPKSFSA-N 527.518 5.592 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857561005 SVOBPIZAYZLIJQ-WRAKSMGQSA-N 679.535 5.340 5 1 KKBF O=C(NS(=O)(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccccc2)[C@H]1c1ccccc1)c1ccc(Cl)s1 1857764677 QKQQGFLLRGWCCE-LOSJGSFVSA-N 567.048 5.404 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCCCCn3nncc3CCN=c3c4c([nH]c5ccccc35)CCCC4)c-2c1 1857769689 HQYGVSLTQCQYBB-UHFFFAOYSA-N 660.870 7.830 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356458385 MICBIPJWKDDGNL-UHFFFAOYSA-N 538.904 12.996 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356648162 POVGDUDBCMCUCT-IRBFDOCBSA-N 903.295 10.258 5 1 KKBF Cc1ccccc1-c1cc(C(=O)NCc2cccc(C(F)(F)F)c2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 38145750 HYVXTFCODHDVNO-HSZRJFAPSA-N 563.536 5.909 5 3 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080772 WROVKSGNTHSOTB-UNMCSNQZSA-N 554.308 6.208 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85590225 XCCONPVPHCCYNF-KPFPPAHTSA-O 769.122 12.382 5 1 KKBF endogenous,in-man Cn1c2c(O)cccc2c(=O)c2c(O)c([C@@H]3CC(C)(C)Oc4cc(O)c5c(=O)c6cccc(O)c6n(C)c5c43)c3c(c21)C=CC(C)(C)O3 85852994 PIZIMOGOEZLCMG-HXUWFJFHSA-N 646.696 6.396 5 1 KKBF endogenous,in-man CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1 96273051 KGKKAPCPGKWGNH-UHFFFAOYSA-N 567.566 6.317 5 1 KKBF COc1ccc(C(=O)c2cc3cc(C(c4c[nH]c5ccc([N+](=O)[O-])cc45)c4c[nH]c5ccc([N+](=O)[O-])cc45)cc(C(C)C)c3o2)cc1 96932439 MVGBELCXASQXOL-UHFFFAOYSA-N 628.641 8.755 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 140102868 QOXCNWZDKKXAOL-JFTWVFJJSA-N 636.914 6.879 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC[C@H](CO)O[P@@](=O)(O)OCC[N+](C)(C)C)C(C)(C)CCC1 150560170 OZLNOBKEGCDRIM-LCPSOZJMSA-O 672.864 8.267 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc12 169337936 PDKPQPWATQUTDC-DEOSSOPVSA-N 575.307 8.472 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H]4O[C@H]3[C@@H]3[C@@H]5O[C@@H](c6c5c5ccccc5c(=O)c5ccccc65)[C@@H]43)C[C@]21C 169347955 RWHDALCENIBPKK-HVKHZZILSA-N 704.772 5.467 5 1 KKBF C[N+]1(C)C[C@]23C4=C5C6=C7[C@@H]8C9=c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c4c4c2c2c%24c%25c(c%10c(c%11%15)c%10c%16c%19c(c%25%10)c%10c%20c%23c4c%24%10)[C@H]2[C@@H]9[C@@]73C1)[C@H]1C%22=C2c3c(c6c(c-%13c3[C@H]([C@H]%14%17)[C@@]23C[N+](C)(C)C[C@@]%21%183)[C@H]%128)[C@@H]51 169352159 FZJKQOLMUSCAPT-RQIASGPQSA-N 872.986 11.690 5 1 KKBF C[N+]1(CCOCCOCCN)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)[C@@]%223C1)[C@@H]4[C@H]7c1c-%24c(c-%16c(c1-8)[C@H]%15[C@H]9%12)[C@@H]%23[C@H]%17%20 169356379 XKPFFAYLCHGNMK-YCWMDEQOSA-N 915.987 12.541 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586922273 KYGUOAWTFNWUDC-HHHXNRCGSA-N 693.447 7.147 5 1 KKBF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586978632 ZJZDMVURWJOMOH-NRFANRHFSA-N 665.294 6.318 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 587239196 LMLSCJMDFWPHIP-UHFFFAOYSA-N 745.744 8.890 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C 587548377 WLAZJTOSCWASAZ-NAKRPHOHSA-N 501.922 6.476 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748770 WHRKQYRPPAVINT-NPMABZOXSA-N 515.335 5.699 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12 961789753 VOZYDPLPIORPFL-GDLZYMKVSA-N 524.621 6.779 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc(C)c([N+](=O)[O-])c1)(C(F)(F)F)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672207 IZXINNLODIMJGK-VWLOTQADSA-N 568.470 6.444 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 962983838 DYAMIKAMGJSPHB-SOSJIZJXSA-N 649.502 7.673 5 1 KKBF Cc1cc(Oc2ccc([C@@]3(C)c4cc(O[P@](=O)(O)OCc5ccccc5)ccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])ccc1Cl 963071422 JARBGHCTKUITSO-JPRJVELHSA-N 861.240 10.569 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCCSc3ccc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218533 SVQPCULYNFTEIM-FOPBOCKXSA-N 732.565 7.361 5 1 KKBF CC(CCc1ccccn1)(CCc1ccccn1)[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233492 JXTVEACUHDOXEV-GQXBNHBTSA-N 819.871 8.775 5 1 KKBF CCOC(=O)c1ccc([C@]2(CCc3cc(C)cc(C)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240667 RNPZHLAKJNGYCX-JXKGKHKJSA-N 785.806 8.139 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc(F)cc4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772602799 AGJIOLGIBGQHGO-UHFFFAOYSA-N 536.551 5.605 5 1 KKBF CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1 1772612002 HRPIFMFUVQUNRV-IMDCKVJKSA-N 582.126 5.624 5 1 KKBF COc1ccc(/C=C/C2=[N+]3C(=C(c4ccc([N+](=O)[O-])cc4)c4c(C)c(I)c(/C=C/c5ccc(OC)c(OC)c5)n4[B-]3(F)F)C(C)=C2I)cc1OC 1857655112 AWDMTZHCQSVWQU-BGPOSVGRSA-N 917.294 9.399 5 1 KKBF CC(C)CCCCCCCCCCCCCCC(=O)O[C@@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451321 LKCGYKMSZBCFDL-VWLOTQADSA-N 534.741 9.203 5 1 KKBF biogenic c1cc(-c2nc3ccccc3c3nc4ccccc4n23)cc(-c2nc3ccccc3c3nc4ccccc4n23)c1 42964122 IJZAUBWUZDRBRI-UHFFFAOYSA-N 512.576 7.719 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 43063110 RWOCHYUTZDPIDH-RUZDIDTESA-N 511.541 6.455 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105176744 RFHRNKWWGSIOAZ-KQZCLQPXSA-N 517.605 5.646 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625707 VRVWUIMYYASGCX-SHTGVZGESA-N 716.780 6.174 5 1 KKBF Cc1nc(C)c(-c2cccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)c2)s1 164007056 LXPFXDMUHMUYCP-UHFFFAOYSA-N 936.557 9.023 5 1 KKBF O=C(Nc1cccc(C(F)(F)F)c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc(C(F)(F)F)c1 169312896 CMKAFTBGZFBWAR-UHFFFAOYSA-N 639.512 7.990 5 1 KKBF [O-][N+]12CCCC/C=C\CC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4/C=C/CCCC[N+]4([O-])[C@@H]31)C2 169358646 WICBUBMWBCQGEG-HGAXVWNXSA-N 580.773 6.881 5 1 KKBF CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)NCC)C(CC)=N1 169716143 QQBCCUCHUBUQEQ-MPQUPPDSSA-N 663.863 6.938 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169725861 OKHRNAOCKKMZOM-RZNYTTDSSA-N 578.046 5.011 5 1 KKBF Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1 195413599 PNFNACFQVJUTPG-MIPYOGIXSA-N 655.936 6.185 5 1 KKBF CCCC[C@H]1[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c8c8c%24c9c%11c9c(c%16%12)c%17c%11c%19c%12c%21c%23c6c8c%12c%11c9%24)[C@@H]5[C@@H]5C=%22[C@]68c9c5c4c(c-%14c9[C@H]%15[C@H]%18[C@@]%206C[N+](C)(C)[C@@H]8CCCC)[C@H]2[C@@H]%13%10)[C@@]73C[N+]1(C)C 253673663 AGEJMTLSUFCHJY-XNEJOJPKSA-N 983.186 15.719 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(OC=C[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N4)O6 254132361 NCYSEZCFZIFVEB-CCBQNRMPSA-N 900.035 6.670 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587015887 WTMKERFXUBMPTL-UHFFFAOYSA-N 600.439 7.942 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Cl)cc(I)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587182828 PAQLHUFBBNYVPG-UHFFFAOYSA-N 608.775 6.770 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(C)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587476001 BHXFIDXCRBDKPT-VQJSHJPSSA-N 680.665 7.573 5 1 KKBF O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587533592 RMJYSTZHTNQZFB-FAIXQHPJSA-N 586.643 8.384 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 587548822 VUWMMKDDDVFKBV-IGKIAQTJSA-N 548.345 5.999 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587613985 QMXRPMDQKMALLF-LBNVMWSVSA-N 531.542 6.172 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(SC)c2c1 587618998 AHPLBNQGGUPEOS-UHFFFAOYSA-N 537.541 6.293 5 1 KKBF CCOC(=O)c1c(-c2ccc(Cl)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620572 VSXNGFPEBFXHFO-UHFFFAOYSA-N 547.948 5.522 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747111 MAQSNZOFGWTGEQ-HWRSSNJWSA-N 529.362 5.390 5 1 KKBF C[C@@]1(c2ccc(-n3cc([N+](=O)[O-])nn3)cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962476059 PWPOKHWIDCVQFQ-CYTLCNBWSA-N 602.607 5.094 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)c1ccc(Cl)cc1 963004171 FPLATGJNDIAFJY-TTWKJIDOSA-N 616.070 6.406 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)N1 963196373 TXFFHHLHWWKPQA-XMSQKQJNSA-N 521.835 5.066 5 1 KKBF CC1(C)C(=O)C[C@@H]2C[C@H]2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218024 FPPIQHVQXAYCOM-BNYYOPPESA-N 627.606 5.299 5 1 KKBF Cc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 1772572390 XXXIXQDRIHPCJR-UHFFFAOYSA-N 542.515 6.304 5 1 KKBF COc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1772590530 NIHKXLUUJVFWQB-ACHIHNKUSA-N 776.843 7.916 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](n2cc(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)nn2)C[C@H]1C[C@H]3O 1772624527 BKNBLURADWSEFU-OXGLBIBXSA-N 689.820 7.922 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3[C@@H](CCC[C@@]32O)C[C@@H]2[C@H]1C[C@@H]1[C@@]34CCC[C@]12C[C@H](O)[C@@H]3C[C@H](O)[C@]1(CC[C@H](CCc2ccc3cc5ccccc5cc3c2)C1)C4 2356849700 PLUQTIJTQLHSNB-WNRSKVJISA-N 742.101 9.938 5 1 KKBF Cc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 3934454 PFHXISHALSDKPN-LOSJGSFVSA-N 574.486 6.177 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4080002 RYXIWBMAEOQZIR-VPUSJEBWSA-N 537.016 5.381 5 1 KKBF COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc([N+](=O)[O-])ccc23)cc1 27706809 SBACFWNGSKLATN-UHFFFAOYSA-N 500.463 5.087 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccccc2)c(C(=O)c2ccccc2)c1 29320327 QYVYJBOERMMDMF-RELWKKBWSA-N 585.616 7.309 5 1 KKBF CCc1c2[n+](cc3c(OCc4cc(OC)c(OC)cc4[N+](=O)[O-])c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 42834931 ZLYTXJFHXMDNBK-UHFFFAOYSA-N 561.611 5.443 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85744632 YLUSVJDFTAATNS-YNJMRMQBSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)C[C@@H](O)C1 85925679 LLQCIZOXARRMDO-DROVHNIESA-N 568.886 10.788 5 1 KKBF endogenous,in-man Cn1c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc(n2)n(C)c2cccc1n2 161634118 GWJKJXZMDDWZCP-UHFFFAOYSA-N 636.768 6.067 5 1 KKBF CN1c2c(nn(-c3ccc(-c4nc5cc([N+](=O)[O-])ccc5[nH]4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O 169307857 FOJHHSRVXADIAD-UHFFFAOYSA-N 548.584 5.796 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccccc3)CCCC2)c2cc(Cl)ccc21 209477318 JJEKUKMUVMYLJN-URLMMPGGSA-N 500.062 5.947 5 1 KKBF CC(C)=CCC/C(C)=C\C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 238776787 HRQKOYFGHJYEFS-IZEIXQITSA-N 536.888 12.772 5 1 KKBF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1Cl 586962872 BRUPXXHHFHOWFI-UHFFFAOYSA-N 652.088 6.630 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c3cc(Br)ccc3n2)c1 587000509 BRCSIMKHYKULOQ-LUAWRHEFSA-N 558.439 7.816 5 1 KKBF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587011781 NKVBGHLANWLJQZ-UHFFFAOYSA-N 559.603 6.868 5 1 KKBF Cc1c(Cl)ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173097 VBJWPZFMMPVXFW-UHFFFAOYSA-N 729.187 8.958 5 1 KKBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587219383 OHQOCTBQBYTSOP-RUZDIDTESA-N 509.606 6.959 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C 587591167 UTAFMUKABBJCFD-JYQXWSMOSA-N 760.891 9.875 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587845310 ADYLVHLQPMXTHL-PSLXWICFSA-N 519.392 5.094 5 1 KKBF CCOC(=O)CC[C@]1(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962681147 XODDJEORHHNILA-LJAQVGFWSA-N 586.563 5.916 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@H]1N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccc([N+](=O)[O-])c1 962771001 ULZNCUPCEOTLEN-RDGATRHJSA-N 520.463 5.702 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@](c2c[nH]c3ccc([N+](=O)[O-])cc23)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963195416 LHAIDKQKIUJLDS-NHZFLZHXSA-N 589.604 6.583 5 1 KKBF COC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c[nH]1 963240773 RXFPPDUYRNBYCG-PLGUFQJHSA-N 753.120 6.723 5 1 KKBF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@]5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC1c2ccccc2-c2ccccc21 963242245 XRJBIFQIGXINEP-BBHYNKDASA-N 803.865 8.011 5 1 KKBF CCCOc1ccc([C@]2(CCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OCCC 963243081 ZHJWAAGYIDNQIM-FSDHKBRXSA-N 769.760 7.155 5 1 KKBF COc1cc([C@H]2c3cccc(Br)c3CCN2C)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 963279869 KFMCFPFSDONLTH-NDEPHWFRSA-N 616.534 5.910 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356380763 PTEUXLLYOIVZFO-QQVMGQLUSA-N 570.902 10.627 5 1 KKBF O=C1CS[C@@]2(CC(/C=C/c3cccc([N+](=O)[O-])c3)=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1 6009744 VWXZODIKBLRMQB-GIPLCNRYSA-N 593.668 5.165 5 1 KKBF CS(=O)(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5ccc(N6CCNCC6)c(C(F)(F)F)c5)c4c3c2)cc1 64539490 LETHISNIFGITRE-UHFFFAOYSA-N 593.631 5.006 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)NCc3ccccc3Cl)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82135906 XMGJPSMMZWGLOM-UHFFFAOYSA-N 517.973 5.298 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 85965453 DJOWTWWHMWQATC-WYHYRMMESA-N 602.900 8.713 5 1 KKBF in-man O=C(NCCCC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCC1=CCCCC1)OCc1ccccc1 104963506 BEVJIMPFHCANMY-MHZLTWQESA-N 619.744 5.920 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296779 GBAHUAHFFQQBHD-FLVNCREXSA-N 899.007 5.405 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2c(Br)cc(Br)cc2c2cc(Br)ccc12 169338421 BKKHCLFZERZVHB-XMMPIXPASA-N 586.206 8.216 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 169356918 VRVWUIMYYASGCX-HNVNSQIHSA-N 716.780 6.174 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627347 LFYWUMILMXPKJW-PMMTZISXSA-O 767.062 11.294 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@H]3[C@@H](OC)C=C[C@@H]4[C@H]2C6)cc1OC 195107384 PHTSSJIUGXZGBZ-RYHOPDRGSA-N 869.153 8.355 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2[C@H](C(N)=O)c2ccccc2)c2ccccc12 299816519 FBJNMZKOMXNOGE-SYQUUIDJSA-N 620.503 6.137 5 1 KKBF CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 299826871 FFWZAKHCGSHEHR-CTBMZMBCSA-N 633.874 5.405 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4ccccc4NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)[nH]c3cc21 586948774 NRESDYOHFGFLTI-UHFFFAOYSA-N 746.710 6.666 5 1 KKBF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cc(C(=O)O)c(-c7c8ccc(=O)cc-8oc8cc(O)ccc78)cc6[nH]5)cc4)nc(O)c23)C1 587037280 CPZJEWNRFQUJKA-GOSISDBHSA-N 680.742 8.404 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038365 RQSVCDSMXGHYOY-UHFFFAOYSA-N 551.369 7.680 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)Nc3c(C)cc(C)cc3Cl)c2c1 587617663 IDXQXDZEJCVSSF-UHFFFAOYSA-N 605.072 7.075 5 1 KKBF CCOC(=O)c1c(-c2ccc(F)c(C)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619934 MICFJDKOVOHBFI-UHFFFAOYSA-N 527.530 5.177 5 1 KKBF CCCc1c(-c2cc(Br)ccc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620654 WRVAOBLDLGTLEH-UHFFFAOYSA-N 562.417 6.407 5 1 KKBF Cc1cc(OCc2ccc(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)o2)ccc1[N+](=O)[O-] 587657555 ZLQYSAQEEAPKST-UHFFFAOYSA-N 517.444 5.419 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717920 XWHVUAFBVMDILV-VERVWZFWSA-N 525.296 6.931 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587747181 MYVUZTMZRODHOZ-AKJBCIBTSA-N 513.407 7.344 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587751963 OXHGSOPXXYTKLS-ADSBAMQRSA-N 606.496 5.100 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(/C(=C/NOCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccs1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672495 JQUWPVHURRSTQI-CWYWUFEUSA-N 697.692 6.245 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963079400 KMBJOJDFIRDTGR-RCDGGPPNSA-N 856.777 9.220 5 1 KKBF Cc1cc(O)cc2c1[C@]1(C=C(c3ccccc3)O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219683 HZNWKQHVKLNHHG-FSDHKBRXSA-N 727.682 7.160 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccccc2OCc2cscn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230349 XNMRUCSKELZXLF-QCENPCRXSA-N 694.678 6.594 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12 1772610073 KRUYCOTXEGDLNQ-FAIXQHPJSA-N 833.750 8.997 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)CCN(c1nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s1)CC2 1772652414 OLLPYDCUUFRAMN-UHFFFAOYSA-N 528.553 5.201 5 1 KKBF CCN(CC)c1ccc2nc3c(O)c(Br)cc(Br)c3nc2c1Br 1857767487 ABBFRJFSHDGRSC-UHFFFAOYSA-N 504.020 5.622 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@@]12O)c1cc(O)ccc1[C@@]675)[C@@]34O 2356365369 LAZCWJWKRGKOSW-JIGWGKPYSA-N 854.997 5.323 5 1 KKBF CC(=O)c1c(C)cc(O)c2c(O)c3c(O)cccc3c(-c3c4c(c(O)c5c(O)cccc35)C(=O)C[C@](C)(O)[C@@H]4C(C)=O)c12 2356495874 JBLONVQEXXXYPF-FJQKOURKSA-N 580.589 5.862 5 1 KKBF COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 3916458 QRIXLLUVJNJDNV-UHFFFAOYSA-N 571.738 6.940 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080777 WROVKSGNTHSOTB-RBBKRZOGSA-N 554.308 6.208 5 1 KKBF CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 28759333 YMSCVVXGMWMEMM-XIFFEERXSA-N 607.755 5.164 5 1 KKBF CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 33822416 WAONNIUKGSJGOR-GKRNIWGMSA-O 516.636 5.096 5 1 KKBF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H]([N+](C)(C)C)[C@H]3O)[C@@H]2C)CC=C1C 85598482 DLCPWHIHSKFYAP-PMFOSTPSSA-O 516.743 5.145 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCCc3ccccc3)c2cc1OC 105136065 XDKXIHMLRSCQES-UHFFFAOYSA-N 598.704 5.555 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@@H]%11[C@H]7%10)[C@H]%12[C@H]9%16)c48 169364306 RBQIUJLLUISZIU-HVIJKQQCSA-N 796.823 14.225 5 1 KKBF COc1ccc(C[N@@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@+]6(Cc7ccc(OC)c(OC)c7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1OC 253677616 OFHBGKCIXSZVLN-SIQPVODESA-N 889.150 8.096 5 1 KKBF Cc1cccc2c(C(c3ccc(NC(=S)Nc4ccc([N+](=O)[O-])cc4)cc3)c3c[nH]c4c(C)cccc34)c[nH]c12 261073318 ALCDRIYEMSHHAE-UHFFFAOYSA-N 545.668 8.163 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccc2ccccc2n1 299866397 OUQVAXWYSOKRRP-DESHNATKSA-N 675.833 9.570 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912612 WCMJQLXCASKZQN-RZRCTBQLSA-N 790.866 6.242 5 1 KKBF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1OC 587055461 CRVGSIGYTJIDGF-UHFFFAOYSA-N 509.953 6.249 5 1 KKBF O=C(NC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587238198 VXDRNQVGVVCLGR-UHFFFAOYSA-N 619.472 6.285 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cccc(Oc6ccc([N+](=O)[O-])cc6)c5)[nH]c4c3)cc2)CC1 587271904 LHRHZAUSJGHSQK-UHFFFAOYSA-N 562.630 5.930 5 1 KKBF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587662382 ZJNWDVXELPDSHP-UHFFFAOYSA-N 550.955 5.554 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587747186 MZNXVMSZGREJCH-QLXKLKPCSA-N 525.422 5.447 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]12c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 963148789 OJMUEJIVRUXTOH-XEWCOGJJSA-N 840.907 8.667 5 1 KKBF CC(C)c1ccc2c(c1)[C@@]1(CCCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213145 GJIRTESQRBXMIN-WLFXDIPCSA-N 679.682 7.009 5 1 KKBF CC1=C[C@@]2(C[C@@H](C)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218378 RVXVGXQSMVYBAB-QYTWJDJVSA-N 599.596 6.041 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cn2c3c(c(=O)n4ncnc24)CCCC3)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223791 MHCUDLXJAFNPGM-GCBNJDDTSA-N 862.650 6.259 5 1 KKBF Cn1cc([C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C=O 963229014 GPZKQSIURJPEIU-WOGQQFDQSA-N 688.649 5.912 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2coc3ccc(Br)cc3c2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229376 VZEXMLUMCINQNJ-WNJJXGMVSA-N 728.464 6.427 5 1 KKBF CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccc([N+](=O)[O-])cc1)c1oc2nc3c(c(-c4cccs4)c2c1N)CCc1ccccc1-3 963242386 PPESOHXLXPWJBU-NKAOBMQUSA-N 626.782 8.761 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4[N+](=O)[O-])C(C)(C)[C@@H]3CC[C@]12C 1857600871 HKRBVMOVPFEYFM-SYVQYCHSSA-N 641.890 8.122 5 1 KKBF Cc1c(Cl)c(=O)c2c(O)c3c(O)c(Cl)c(O)c4c5c(O)c(Cl)c(O)c6c(=O)c7c(O)c(Cl)c(C)c8c1c2c(c34)c(c65)c78 2356718165 NBVIPXNCVNJJQP-UHFFFAOYSA-N 642.230 7.695 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356778223 PEXNTENPZQOUIE-ZSNRHFAMSA-N 701.092 13.959 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771939 WVMVLLSHBCTVMF-BDYUSTAISA-N 553.999 5.115 5 1 KKBF CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)NCc1cccc(OC(F)(F)F)c1 775850 GYYMEEDIGFZITF-UHFFFAOYSA-N 507.421 5.105 5 1 KKBF O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(C(=O)c5ccccc5)oc5ccccc45)cc3)cc2[N+](=O)[O-])cc1O 3981794 UQJPBVUGPXQKFA-UHFFFAOYSA-N 635.606 7.078 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208808 XLGYYKBPJFOYFY-GMAHTHKFSA-N 563.872 5.284 5 1 KKBF CCN1CCC[C@H](/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 27653180 LROYQWYDRRJRTL-UEFPLHAKSA-N 542.514 7.566 5 1 KKBF C[N+]12CCc3ccccc3[C@@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49783949 OFVCLEVYGVDROK-HXNOGGBRSA-N 572.793 6.831 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135046 RDHLVBZFCPEADU-QZTJIDSGSA-N 527.547 6.333 5 1 KKBF O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)s1 84706307 LLZSMVQVUUBYPA-OAQYLSRUSA-N 520.076 5.164 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 85563288 XYZGDARMQJBJAP-WKOATJLPSA-O 779.073 11.460 5 1 KKBF endogenous,in-man Cc1cc(OCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl 169318986 NZTIQTSONGNCBM-UHFFFAOYSA-N 527.995 8.904 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@]5(O)C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3C 238758347 HKNPEZIZXGYEOB-ODAWFOLLSA-N 889.191 11.913 5 1 KKBF CC[N@@+](C)(CCCCCCOCCCCCCCCOCCCCCC[N@@+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 253636735 AZORUJDKIYXDQJ-PIYFIQLCSA-N 671.064 9.832 5 1 KKBF CCCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCO)C(CCC(=O)NCCO)=C4C)c(C)c3[C@H](C)OCCC 299806496 UOIUQVPOPUKYOJ-KYJUHHDHSA-N 769.000 7.026 5 1 KKBF CCOc1ccccc1[C@@](N)(c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(F)(F)F 587093594 VLSLKMWLJWGRQQ-SSEXGKCCSA-N 589.526 6.008 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c6cccnc6c6ncccc6c5[nH]4)c3n2)cnn1C 587128440 AJCKTPLUCWIDSM-UHFFFAOYSA-N 535.562 5.976 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(F)cc(F)c3O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587134927 WOUHVLGYJGYXBS-UHFFFAOYSA-N 500.413 5.496 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587142150 LGHGRSITIACYBJ-BUXKBTBVSA-N 511.337 6.047 5 1 KKBF O=C(O)c1cc(F)cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172331 FPWXXIWSTUWKQT-UHFFFAOYSA-N 742.714 7.834 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c(OC)c1 587219665 PENQRJBSPDLHFE-QLKFWGTOSA-N 713.794 8.884 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)Oc2cc(OC)cc4c2C(=O)[C@H]1C4)[C@@H](CCC(=O)OC)[C@@H]3C 587438171 MXVORSQGSBGOIT-PZGGSUSQSA-N 708.859 8.963 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(C)(C)C)cc3)c(-c3nc4ccccc4o3)c2c1 587620196 AKGLYRLODSEJNC-UHFFFAOYSA-N 596.665 7.658 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1cc(OCCCC(=O)O)ccc1-4 962700193 FXHVONDGPKAMRA-PXQFAMQDSA-N 819.760 8.721 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)c4ccccc4C[C@@H](C(=O)O)N3C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)c2)cccc1[N+](=O)[O-] 962719707 UMTMGYQFNYDCID-SEAIMCLSSA-N 759.810 7.536 5 1 KKBF CCOC(=O)CCCC[C@]1(c2ccc(CC3CCC4(CC3)OCCO4)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963024054 QNLCBVUZDGHZME-UUJNZSLTSA-N 727.902 7.677 5 1 KKBF COc1cccc2cc3c(nc12)[C@@]1(NCC3)c2ccccc2-c2c1c(C(C)(C)C)nn2-c1ccc([N+](=O)[O-])cc1 963049195 BCIBOQMOVCDKFP-JGCGQSQUSA-N 531.616 6.053 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cc(F)c(F)c(F)c2)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214635 KRZNNZNMHBRQKT-IVUOSGLUSA-N 703.626 7.124 5 1 KKBF Cc1c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccn2c1C(=O)c1cccs1 963221088 WCIDYPBWPJWQGD-DODOAAEWSA-N 744.738 7.412 5 1 KKBF CN1CCN(Cc2ccc([C@@]3(c4ccccc4C(F)(F)F)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963221383 XSSYGLJNSSBOBE-HQLCZOSHSA-N 837.808 7.527 5 1 KKBF Cc1nc(NCCCC(=O)O)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225837 BJLGJIPHSREUIB-XDCSYDRFSA-N 717.713 5.774 5 1 KKBF COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(I)c1O 963240609 RGNMWFMEIWIUOE-WNCULLNHSA-N 753.458 5.877 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]3C 2356475496 FXEQZWHMONOEMA-QTMVWNMJSA-N 887.219 13.068 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356605065 RLLMPIRJCIILLC-KXQOOQHDSA-N 580.853 10.583 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C 2356637443 SDTZNQHDTVPGJI-VQJSHJPSSA-N 621.006 13.161 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc([C@H](C)CC)cc4-2)O1)O3 2356795076 IGQXZFHBOUMSDQ-MTPGWUCLSA-N 775.642 11.839 5 1 KKBF CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C 2356862664 DUSHICSIWBCOHK-HLFSRZLYSA-N 594.793 9.316 5 1 KKBF COC(=O)c1cccc2nc3c([C@@H](C)c4ccc(C(=O)OC)c5nc6ccccc6nc45)cccc3nc12 14651292 LYBOZFUZRYGWHU-MRXNPFEDSA-N 502.530 5.604 5 1 KKBF biogenic CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc([N+](=O)[O-])cc3)n(CCCN3CCCCC3)c2c1 28823415 OSILBZOINOUKEG-UHFFFAOYSA-N 562.759 7.099 5 1 KKBF Cc1ccc2c(c1)nc(N)c1ncc(CCc3ccc(OCCOCCOCCC(F)(F)P(=O)(O)O)cc3C)cc12 68250604 BKWUSNSMJRGORT-UHFFFAOYSA-N 589.576 5.340 5 1 KKBF Cc1oc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 82174300 NJRRZKPTVKGQKC-DYVFNWQESA-N 509.610 7.165 5 1 KKBF COc1ccc(Cc2c(-c3ccc(O)c(OC)c3)c3cc(OC)c(O)c(OC)c3c3cc4cc(O)c(=O)cc-4oc23)c(OC)c1 85845314 YYNHFEOWAXMGTM-UHFFFAOYSA-N 610.615 6.469 5 1 KKBF O=C(/C=C/c1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103173779 OGAPBCFKWDBKEY-AQVHQIKZSA-N 519.344 6.382 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2[N+](=O)[O-])cc1Cl 103200980 UGZGSZDZNBPSFZ-QFIPXVFZSA-N 528.034 5.554 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 103281986 GFIUJLFGLPTWNW-UUWRZZSWSA-N 622.766 5.933 5 1 KKBF CCN1CCOC[C@H]1COc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cc3cc[nH]c3cc2F)cc1[N+](=O)[O-] 165252800 VHEKKJGOQZRDPL-BHVANESWSA-N 915.485 8.665 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 299830261 XWGSTEKJORSHNJ-AUCMPJGBSA-N 802.724 9.380 5 1 KKBF FC(F)(F)c1cc(Oc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)cc(C(F)(F)F)c1 587109601 GVMYVDDQICPRBR-UHFFFAOYSA-N 524.424 8.156 5 1 KKBF COc1cc2c3c(c1)O[C@H](c1ccc(SCc4cccc(C(F)(F)F)c4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587422139 NSEPQCRCAKWXQT-MHECFPHRSA-N 501.482 6.403 5 1 KKBF Nc1c([C@@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587545470 MPVCTUBIAYBWDB-FIPFOOKPSA-N 573.355 6.297 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C(=O)C(F)F)c2c1 587619528 JKMSPNRNOXBHFO-UHFFFAOYSA-N 580.363 5.763 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587679484 MCSYUZOVCKVSAE-LLLXHDQJSA-N 546.234 6.750 5 1 KKBF CC(=O)c1ccc2c(c1)[C@]1(c3ccccc3C(=O)c3c1ccc(C)c3[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962637888 YPNDAPLYSKJFTL-QXNWPYRLSA-N 556.571 5.189 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2C2(CC3(CSC3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216964 CMJUTJHFQXGRTA-QHCPKHFHSA-N 603.609 5.191 5 1 KKBF Cc1cc(C)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1CN1CCC(C)CC1 963219988 UWVZZNAMQKXBQA-PUDHBBIYSA-N 720.779 7.407 5 1 KKBF CCN(CC)c1ccc2c(-c3ccc(NC(=S)NCC(=O)NCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)cc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1 1772632013 LTJLVNORXZASOG-RQNOBDLESA-O 957.187 5.418 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C 2356620676 BHCRLQHBUDRLQM-RNATXAOGSA-N 600.884 8.489 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)[C@H](O)[C@H](O)CC2(C)C)[C@@](C)(O)C1 2356682800 VDRHKRFIRSWEMD-UPQZTPITSA-N 644.937 9.140 5 1 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023039 MYTLQLQUQLYWRO-UWXQCODUSA-N 746.950 6.494 5 3 KKBF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 28569361 HRGNDIHLYLURNE-BXTSTYNKSA-N 587.589 5.141 5 1 KKBF C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@](=O)(O)OCCCCC=C1CCCCCCCCCCCCCC1 29134608 JIHTZHSQEFZDKO-NSOVKSMOSA-O 500.725 8.319 5 1 KKBF COc1cc(C(=O)OC2CCC(NC3CCC(OC(=O)c4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 42805927 VKSZFKSHLSGIAT-UHFFFAOYSA-N 611.735 7.245 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC[C@@H]4CCCO4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163617 YZYTZMYZKOEPGU-IBGZPJMESA-N 519.583 5.450 5 1 KKBF CCCCCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC 95537944 JUGNWHXPPPKKAL-FQLXRVMXSA-N 775.878 5.518 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)/C1=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)=C[C@@H](O)CC1(C)C 102191974 DHHWDJUUTBWANN-DAFIWVHRSA-N 566.870 10.323 5 1 KKBF COC(=O)c1ccc2nc3n(C)c4ccc(C(=O)OC)cc4c(NCCCNC(=S)Nc4ccccc4)c-3c2c1 103142060 ZZUGCTCRSHXZFE-UHFFFAOYSA-N 555.660 5.193 5 1 KKBF O=C(O)CCC(=O)OCC1(CO[C@@]2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1 139989124 WGNURTQBXWVHDF-PMERELPUSA-N 613.450 5.964 5 1 KKBF in-vivo COc1c(Cl)c(=O)c2c(O)c(Cl)cc3oc4c(Cl)c(=O)c5c(O)c(Cl)cc(Cl)c5c4c1c32 238759043 VOGIJVPFCXQZTM-UHFFFAOYSA-N 532.546 6.737 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C 255251098 OCDSWQXGIQUZCF-TZVHLTPYSA-N 566.914 12.563 5 1 KKBF O[C@H]1CC[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c2c2c4c4c6c6c(c%117)c%12c7c%14c%11c%12c%15c%18c%14c%20c%21c%15c2c2c4c6c7c%11c2c%15c%14%12)=C2C[C@@]4(CC[C@@H](O)C[C@]94C(=C%17C%19)[C@H]%10[C@@H]%16%13)[C@@H]([C@H]85)[C@@]23C1 299809660 LSJSESLTYNKSAE-FCDAKHEVSA-N 872.938 14.166 5 1 KKBF Cc1cc2[nH]c(-c3cc(C(=O)O)cc(-c4ccc(-c5cc(C(=O)O)cc(C(=O)O)c5)cc4)c3)nc2cc1[N+](=O)[O-] 586881608 WSJAELFMBUYODR-UHFFFAOYSA-N 537.484 5.875 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 586952828 OKFDMQAZHWFDRA-UMSFTDKQSA-N 638.749 7.428 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587262245 GSOOMXNMQRWMST-CYBMUJFWSA-N 506.353 5.620 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccc21 587568613 HTZVSJJDZUPXIQ-KUELPETISA-N 715.544 7.249 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587748114 SLPHUJQDPFMXNZ-DXPJPUQTSA-N 563.468 5.351 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587752614 SHDAWHSOQXIKDB-KHSXXQLNSA-N 567.411 5.572 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1 587865849 LUPVHXXRKUCESZ-UHFFFAOYSA-N 513.476 5.426 5 1 KKBF COc1ccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1Cn1nc(C)c([N+](=O)[O-])c1C 962948455 AGVVNTCZKLNBNM-DEOSSOPVSA-N 530.547 5.225 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(C(F)(F)F)c(Cl)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240587 RALVRCCXWLTDJP-HOFKKMOUSA-N 701.969 7.370 5 1 KKBF C[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240603 RGHZRKMPYONIAG-HLZSCUAFSA-N 807.941 9.094 5 1 KKBF CCC=CCC=CCC=CCCCCCCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 2356436552 QDCQOKGGYSYLJF-OXYMOTDNSA-N 829.307 16.544 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3CC4(CCCC4)[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]2(CC[C@@H]5CCC[C@@]52c2ccc(O)cc2)[C@@H]1O)[C@@]34O 2356709578 KVKBZDSUTAAYRN-JLQHZSTFSA-N 859.029 5.839 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCCCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27521649 MWWJJXMLIVMYCR-UHFFFAOYSA-N 648.763 6.541 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 27880798 ICPPVEDRGDADTQ-OPUQNKJISA-O 548.722 6.588 5 1 KKBF CCOC(CCCNC[C@@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12)OCC 32228417 NKQNMLNEVAEHFN-HSZRJFAPSA-N 517.510 6.833 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc([N+](=O)[O-])cc1 82150144 DQCSUHWNTCMETF-UHFFFAOYSA-N 511.538 5.055 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 103171098 OSRYQVAQOURJRZ-VWLOTQADSA-N 527.005 7.987 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCCc3ccc(Cl)cc3Cl)c2cc1OC 105158505 ZSSNSWGKRJWSJO-UHFFFAOYSA-N 583.476 5.843 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163110 UOUSDGQPEOFKSS-RHYIPFRBSA-N 573.694 5.548 5 1 KKBF COc1cc2c(cc1OC)[C@H](Cc1cc(OC)c(OC)c(OC)c1)C[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1Cc1cc(OC)c(OC)c(OC)c1)C2 150339722 BNPKDLVJCUTYOP-YAANSZQVSA-N 1029.280 9.029 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165405064 BCOIWTLICLLZQP-UHFFFAOYSA-N 949.974 9.793 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccc(-c4ccc(Br)cc4)o3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586998688 NHJNBYHPBXSKLW-XYOKQWHBSA-N 619.427 8.038 5 1 KKBF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587053214 BJCXURSSJALLLG-LLVKDONJSA-N 523.170 7.473 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(F)cc([N+](=O)[O-])c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587160124 IIEUFYVOMLJAIU-UHFFFAOYSA-N 511.421 5.559 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587265204 UWKLUHIIZBKEAH-VIFPVBQESA-N 502.243 5.604 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)cc3)c(=O)c3ccccc23)c(O)c1 587663756 PHPBRAOUNFZLEB-UHFFFAOYSA-N 634.733 7.660 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 936070142 NBZANZVJRKXVBH-YGKFDVFCSA-N 552.887 11.433 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719432 TWDUHNDDYCJPCM-PAROGYGNSA-N 680.752 7.265 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C=CN(c3ccncc3Cl)C=C2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227741 DWMCQVRLGLJVCK-FOPBOCKXSA-N 716.490 6.827 5 1 KKBF Cc1ccc(Oc2c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(-c3ccccc3)nn2C)cc1 963243094 ZPIFZQWTSIYGEB-DYKQPOOOSA-N 767.751 8.060 5 1 KKBF COc1ccc2c3ccc4c5c(cc6c4c3n(cc-2c1=NC(=O)C12CC3CC(CC(C3)C1)C2)CC6)OCO5 1857537055 WUVSOPQANCCSKA-UHFFFAOYSA-N 506.602 5.836 5 1 KKBF CCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc2ccc(O)c(Cl)c2)c1 2356695892 AMTIYVSQBQUYEL-UHFFFAOYSA-N 697.400 12.925 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO 2356706638 OSRGMLQEIIYQMN-ADNHOPRCSA-N 733.043 8.929 5 1 KKBF O=C(NC1CC[N+](Cc2ccccc2)(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21 13862626 NNLGZGRXOYTAHH-UHFFFAOYSA-O 523.741 7.580 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cc(N)cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cc(N)cc(c23)C1=O 49783830 ZMAMBMPFZKQDNQ-UHFFFAOYSA-N 734.986 6.815 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2Cl)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549734 BKXPSTDRLRHBDC-BSVLZEFKSA-N 596.039 5.967 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85560698 UPPLKKOOULIOMN-KTBPUXGBSA-O 865.251 14.025 5 1 KKBF endogenous,in-man O=C(CC[C@@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 95609585 RBAIFMWPSHMMFE-FQLXRVMXSA-N 771.846 5.023 5 1 KKBF Cc1cccc2ccc3c4c(c5ccc6cccc(C)c6c5c3c12)C(=O)N(CCCNCCCCNCCCN)C4=O 96934622 OFOJXXYHHUTTHU-UHFFFAOYSA-N 560.742 6.211 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961419 ZYVDPBDYPJPHAS-JOCHJYFZSA-N 538.695 5.447 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198835 IRCLXBPZQPBDIW-UHFFFAOYSA-N 534.428 7.761 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c2c2c4c4c6c9c%12c4c4c2c%22c(c%15c%17%21)c%134)[C@@H]%20[C@H]2c4c6c9c%12c(c4-%19)[C@H]%18[C@@H]4C%13=C%12C(=C8[C@@]%108C[N+](C)(C)C[C@]%138[C@H](C=%164)[C@@H]%11%14)[C@H]9[C@@H]7C5=C6[C@]23C1 169352161 FZJKQOLMUSCAPT-QDDIGZKMSA-N 872.986 11.690 5 1 KKBF OC/C=C1/C[N@+]2([C@@H]3C=CCCC3)CC[C@H]3[C@@H]2C[C@@H]1C1=CN2c4ccccc4[C@@]45CC[N@@+]6([C@H]7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@@H]56)N(c2ccccc2)[C@@H]13 253632945 JMUQZICSXGDWKN-RJFHJBIRSA-N 749.056 7.782 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C=C\C=C(\C)C(=O)O)C(C)(C)CCC1 255274326 VXXOVHMWTHQMEX-BOZBYLFBSA-N 550.827 11.223 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C(C)(C)O)CC[C@]1(C)O 257562088 VDFVQEJGOSCZNZ-IAWURGRDSA-N 570.902 10.793 5 1 KKBF endogenous,in-man CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(C)C 586920279 MCECJOUOSAWRNK-VTCHMZGTSA-N 694.810 8.502 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c1 586930659 OIACPDPTZCHEGJ-UHFFFAOYSA-N 514.655 5.347 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586961110 PPLPSPFRGOEXER-CUROCWSNSA-N 635.698 6.539 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 586969559 VCGMMXIOEANMSP-UHFFFAOYSA-N 569.626 5.809 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1 587050652 ZHHSPUROCDGPSG-CMDGGOBGSA-N 506.744 5.278 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c3cc21 587055307 OIJOQEGRACZGTM-YTTGMZPUSA-N 711.083 6.670 5 1 KKBF CCCC[C@@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201070 UHGIZWRIHMSOLZ-VWLOTQADSA-N 519.001 7.237 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2c(Br)ccc(Br)c2[nH]1 587263007 JDMWBXWBHXSPCI-SECBINFHSA-N 513.142 5.347 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587357353 NAICGGLBISWJIN-MVVMQELISA-N 524.544 6.684 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-c3cc(O)c4c5c(O)cc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@H]1c1ccc(F)cc1 587358124 VUIJNDQKMGSWFF-HUZFRKAYSA-N 716.720 10.381 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c([C@H](C(=O)O)c3cn(C)c4ccccc34)c2c1 587620514 DUQDATFJOBCQSD-SSEXGKCCSA-N 624.675 6.569 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(=O)c3ccccc23)cc1OCC 587670408 XJNQUGLBQQTFEQ-UHFFFAOYSA-N 565.582 6.037 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@H](C)Cc2ccc(F)c(Br)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800125 AEJAMLDZAZPAOD-OVOKQPAPSA-N 806.777 9.617 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943045 JUJWSBHKUDHPMG-NGDWQKKRSA-N 918.848 6.805 5 1 KKBF O=C(Nc1cccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])o3)n2)c1)c1cccc(C(F)(F)F)c1 653858695 RLWFWCKIUFYZRI-UHFFFAOYSA-N 502.430 5.835 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc([N+](=O)[O-])cc1)(c1ncc(C(F)(F)F)cc1Cl)N(C)[C@H](C)C2 962571925 PFCWADZJIXNEHN-JBEBIEQOSA-N 521.923 5.848 5 1 KKBF Cn1cc([C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C=O 963229013 GPZKQSIURJPEIU-DWEWYUIOSA-N 688.649 5.912 5 1 KKBF CCCCN(CCCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CCCC)CCCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772655240 OHQMFQLPYMSQPZ-GPOMZPHUSA-N 781.088 8.962 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356517037 UKZNVYFIFVPGRZ-UGMPTWDISA-N 588.917 9.390 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356817489 DLQZTVOIVBOJQC-KZDQMGDASA-N 757.032 11.694 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]3C[C@@H]1[C@H]2CN3C[C@H](C)CC[C@@H]3[C@](C)(O)[C@@H]2CC[C@H]14)c1ccc2cc3ccccc3cc2c1 2356853504 RGVXOIYMPRRWIP-KHGQQJIHSA-N 786.198 11.525 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153810 ZILJSDRZBLEKBU-BDYUSTAISA-N 536.028 6.353 5 1 KKBF O=c1c2ccccc2oc2cccc(OCCCCCCOc3cccc4oc5ccccc5c(=O)c34)c12 49034422 HPCJQXMTKRTRKS-UHFFFAOYSA-N 506.554 7.224 5 1 KKBF CC(C)(C)OC(=O)/C=C(\C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 49605663 BEGHSBZODUZORG-SXBRIOAWSA-N 647.753 7.924 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134831 VWMRMSJIVNOJRC-YADARESESA-N 533.629 5.422 5 1 KKBF O=C([C@@H]1CCCCN1Cc1c2ccccc2cc2ccccc12)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 84758618 KFCVHFVOZOAKEF-PMERELPUSA-N 508.622 5.605 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc3ccccc3c2)cc1 95558404 ZRESSCFPNIPPGT-XIFFEERXSA-O 611.763 5.626 5 1 KKBF CCC1=C(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)C1=CCC(C(=O)OC)=C(C(=O)OC)[C@]15CC)C(CC)=C4CC)c(CC)c3CC 169302100 DOGLGLBLRZBUJE-HUESYALOSA-N 674.886 9.401 5 1 KKBF COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)[O-] 238770600 BJIBONWGTYBODI-NGYPEZQGSA-N 638.761 7.175 5 1 KKBF C/C=C1/c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 263621034 SFKCKJXMIAKQMY-OZEZZGSTSA-N 887.219 13.390 5 1 KKBF in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(-c4ccc([N+](=O)[O-])cc4)n(-c4ccccc4)n3)cc2)cc1 299870105 VVSBSAWXTGCPGF-UHFFFAOYSA-N 510.575 6.224 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3cc(Br)ccc3n2)c1 587002205 KIZJVQTYJPENTI-LUAWRHEFSA-N 558.439 7.816 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])cnc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059220 VEQCNVISKFVAQF-GOTSBHOMSA-N 522.392 6.445 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587173609 XXVAAQDXYIHFCA-UHFFFAOYSA-N 591.526 6.440 5 1 KKBF CN(C)c1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587332257 FRLLYPFCIZEXSE-POURPWNDSA-N 542.519 5.506 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccccc2)c(Br)c1 587620565 ZSKQWYCUBGHEGU-UHFFFAOYSA-N 608.470 6.991 5 1 KKBF CCOC(=O)CCc1[nH]c2cccc([N+](=O)[O-])c2c1[C@]1(O)[C@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@]3(Cl)[C@]1(Cl)[C@@]5(Cl)[C@]42Cl 587645530 YFZNGTPBIBRNGB-JWAUELISSA-N 752.904 6.822 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587683177 OCRVDXYKSBDNOU-GYKQLYQFSA-N 513.578 5.175 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587696641 QGXHHUWNRAGHMH-YEBMWUKDSA-N 535.797 6.361 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1 587860466 UUPVTSMOIYDKSB-UHFFFAOYSA-N 512.349 6.431 5 1 KKBF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@](c3cc4ccccc4c4ccccc34)(C(F)(F)F)N12 962665128 KTQCIWCYEWBXKW-WDYNHAJCSA-N 500.520 6.446 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2nc(-c3ccc([N+](=O)[O-])cc3)no2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962701375 AKOXUGKORBLCHW-XDFJSJKPSA-N 680.668 5.851 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2cccc(F)c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963040947 OYBWMFOYJRKWFA-IZLXSDGUSA-N 574.511 6.362 5 1 KKBF COc1ccc2c(c1OC)[C@@](CCCCCCC(=O)O)(c1cc3ccccc3c3ccccc13)NCC21CCOCC1 963188577 KHGFNNYEYMNMMS-PSXMRANNSA-N 567.726 7.330 5 1 KKBF COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(OC)cc3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1 1772589053 VPZKOAGNNZYGSS-UHFFFAOYSA-N 506.558 6.618 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356725903 BSWLTLQDCPLUPH-SLSNYDMNSA-N 731.027 8.372 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 2356833362 VQBDRPMWDQGRKJ-AGVLRODESA-N 569.654 6.612 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356855014 QYHGKEOUVBHUAA-QXDWOSFHSA-N 785.086 12.338 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4080004 RYXIWBMAEOQZIR-AHKZPQOWSA-N 537.016 5.381 5 1 KKBF COc1cc2ccc3cc(Cl)c(O)c4c3c2cc1-c1c(O)ccc(Cl)c1CCc1ccc(O)c-4c1 13375751 AGQJVRYNPWPULE-UHFFFAOYSA-N 503.381 7.858 5 1 KKBF biogenic CC(=O)OC[C@]12CC[C@]3(C(C)C)C1=C1[C@H](C[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]1(C)CC2)n1c(=O)n(-c2cccc([N+](=O)[O-])c2)c(=O)n13 49746714 ORIAKZPJBXGTAC-MITBNOKBSA-N 744.930 7.249 5 1 KKBF O=c1c2c(-c3ccccc3)c3c(nc2nc2sc4nc5ccccc5nc4n12)/C(=C\c1ccccc1)CCC3 49780594 WBQXCDLDFSBPLI-UZYVYHOESA-N 523.621 6.945 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82135294 BPWOYVISNYWJCD-RTBURBONSA-N 519.602 5.332 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84615361 WJPRDRIKAUVCAO-KXVFYNJYSA-N 716.780 6.174 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558500 ZYUVFKWRZDKQNL-YHOYFWGCSA-O 781.089 11.684 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 85925712 RXRDUVZIGPRFRB-BRYIDIKESA-N 584.885 9.999 5 1 KKBF in-man O=C(/C=C\c1cc([N+](=O)[O-])ccc1Cl)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1 138619072 ITYKZWICKKQRSW-GHXNOFRVSA-N 521.061 6.297 5 1 KKBF c1cc2nc3ccc4cc3cc2cc1CNCCOCCNCc1ccc2nc3ccc(cc3cc2c1)CNCCOCCNC4 139848315 FLVFHCGNWSLPAD-UHFFFAOYSA-N 614.794 5.195 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@H](CC=C(C)C)C(C)(C)O 255222890 KMABSCJZIWNFFA-LBBNVXRHSA-N 621.006 13.491 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948392 OUFHTSIBWOOWTP-UHFFFAOYSA-N 517.361 5.018 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586948592 PGJBWQQSDAQBLR-UHFFFAOYSA-N 537.779 5.363 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)c1cc(OCCCN)ccc1-4 587337501 PPODOQDUVHLLAZ-PSCNNDFWSA-N 756.830 8.787 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587343393 SHHPHYXGXFFVMU-MFMCTBQISA-N 525.488 6.223 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 587540452 AGPQHGLUOKDJBI-JYFHCDHNSA-N 508.313 6.513 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cc(C)oc3C)c2c1 587618778 UVFOOCDBKNLMSV-UHFFFAOYSA-N 537.472 5.345 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680525 OQNLBWGHMUKKMX-DMZKTXOQSA-N 520.196 6.085 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587693629 FEORMOPWJZHIGR-LILOVNGRSA-N 506.155 5.372 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C 936069804 OCDSWQXGIQUZCF-HGAYNCBDSA-N 566.914 12.563 5 1 KKBF in-vitro COC(=O)c1ccccc1Oc1ccc([C@@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1[N+](=O)[O-] 961753357 XOJPRCSDXQXZLJ-MUUNZHRXSA-N 559.619 6.414 5 1 KKBF O=C1c2ccccc2[C@@]2(c3cccc(F)c3CCN2[C@H]2CCSC2)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962721754 WMRAZPYRLAUYIL-VTLMBFNKSA-N 576.653 6.477 5 1 KKBF CC1(C)CC[C@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963222625 LGJVEBBPCYKVFO-DLLPINGYSA-N 587.585 5.874 5 1 KKBF Cc1ccc(CC[C@@]2(c3cc(F)c(F)c(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963227733 DVCBKZGJASPBFO-FJOUAFLFSA-N 767.713 8.380 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc(Cl)cc1)C1=C(COC1=O)N3 1772635124 RFSFAYGIULTTPL-VWLOTQADSA-N 517.965 6.049 5 1 KKBF COc1c(OC[C@@H](O)CN(C)Cc2ccccc2)cc2oc3cc(OC[C@@H](O)CN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772635519 BPSBZTGFMLTAST-PXLJZGITSA-N 764.960 7.421 5 1 KKBF OCc1nn2c(c1CO)C[C@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@@H]1C2 1857644548 NCNIAOMKGFRPES-FQLXRVMXSA-N 616.725 7.124 5 1 KKBF C[C@@H]1CC[C@H]2C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5c[nH]c6nccc-6c5)c4)CC3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23O4 1857763948 FSOKCGWDPWOLON-VWDYGGEKSA-N 952.022 7.425 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@H](C)CC=CC1(C)C 2356512945 LNGCBXNZYMPNCA-BZFILIQBSA-N 536.888 12.318 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2cccc(OC)c2OC)cc1 774189 COKADRLDFOROOY-UHFFFAOYSA-N 523.929 5.526 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(F)cc1 4213901 YQKYXSMIULWQAR-LOSJGSFVSA-N 501.555 5.124 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 29335977 FBUMXJBIMHELFZ-SMWFYWJMSA-N 668.751 7.672 5 1 KKBF COc1ccc([C@@H]2CC(c3cc4ccccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 42922124 YOWOUDDHUGXZJW-LJAQVGFWSA-N 551.606 6.870 5 1 KKBF COc1cccc(-c2ccn(C[C@H](O)c3cc(F)ccc3Oc3nc4ccc([N+](=O)[O-])cc4cc3Cc3ccccc3)n2)c1 42989191 FFYNXTFWLIGHFK-YTTGMZPUSA-N 590.611 7.271 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC 64426309 VAZQBTJCYODOSV-RISZBRKMSA-N 596.940 12.188 5 1 KKBF in-vitro O=[N+]([O-])c1ccc2nc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)[nH]c2c1 66258536 GBDCVGCTQPFXBM-UHFFFAOYSA-N 526.354 6.354 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82147964 RGLBOGBJEVNHJW-CYFREDJKSA-N 533.629 5.056 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 82174334 MUYZQZIMVVWCGF-UHVVYFEBSA-N 511.651 7.325 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@]23O[C@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1 85926026 LMIFPRVTIOZTJN-FLPSNAKOSA-N 584.885 9.759 5 1 KKBF in-man CC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@]1(c3ccccc3)CC[C@H](C(=O)OC3C[C@H]4CC[C@H](C3)[N+]4(C)CC)c3ccccc31)C2 100132378 LIIILPIXOYWUHW-WLFAGUBZSA-N 600.844 6.256 5 1 KKBF in-vitro CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccccc2Cl)N1 102273987 TVQCJBFQDPIMOL-QHCPKHFHSA-N 571.884 6.857 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105177317 BVZWDKUKQOKGGD-UHFFFAOYSA-N 541.608 5.732 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2[C@@H](C(N)=O)c2ccccc2)c2ccccc12 195514526 FBJNMZKOMXNOGE-OMRVPHBLSA-N 620.503 6.137 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255275163 WEELHWARVOLEJX-ZEXDWELGSA-N 717.044 9.957 5 1 KKBF COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C 299818551 AXWLOISBYKANBI-UHFFFAOYSA-N 513.352 5.027 5 1 KKBF CC[C@@H]1C[N@@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(C)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299822459 IPWNRZCTXLPXCU-AUUCUIAMSA-N 602.867 5.551 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(C)C 586920277 MCECJOUOSAWRNK-QZEOMNLMSA-N 694.810 8.502 5 1 KKBF CCCCOc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1Br 587035888 VRIYXBCAQZORKN-UHFFFAOYSA-N 555.479 7.840 5 1 KKBF O=c1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110565 AKFILHRVXCEOPI-UHFFFAOYSA-N 539.439 6.574 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587222291 JPKCBUREPAQYDX-MHZLTWQESA-N 524.964 6.753 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587263408 MMGKNEVSHZDDKG-CQSZACIVSA-N 544.973 5.277 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587575857 LAAFMZBSVKQSQF-SQHAQQRYSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3cccc4ccccc34)c2c1 587620704 ZDFJKYOZLCGOLC-UHFFFAOYSA-N 551.527 6.207 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963009952 FKTCDUQLHXTAAI-PVLHBDHTSA-N 578.452 7.088 5 1 KKBF CSc1ccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1 963221111 WJISDJXLMZTIPM-CMVGPNDKSA-N 676.103 7.108 5 1 KKBF CCOC(=O)CCCCC[C@]1(c2ccc(OC)cc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227614 CZAIEXWIIGRNPM-GCBNJDDTSA-N 783.787 7.243 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(OCCF)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241475 UDLJGFVPSQGQNE-LMSSTIIKSA-N 643.580 5.907 5 1 KKBF COC(=O)C1=C(c2ccccc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 38146144 WACAMJUFKDEFJJ-JYFHCDHNSA-N 527.577 5.247 5 3 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)C1CCCCC1 72104578 IRJOYCCYTKYWOS-IOLBBIBUSA-N 759.989 8.513 5 3 KKBF COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)nc34)c2n1 29057146 VMWJQEBKLNRYPJ-UHFFFAOYSA-N 629.592 9.068 5 1 KKBF O=C1c2ccccc2[C@@](OCc2cccc(CO)c2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66114019 XWWSIFDOQOSJOX-LJAQVGFWSA-N 514.965 5.814 5 1 KKBF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC(C[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-] 95537999 OATDOQKMYUXABX-XWFAOHJZSA-N 793.962 6.769 5 1 KKBF COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCNC(=S)Nc1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1 95557089 NSYWWOIUBTUXFD-HGBXGJOCSA-N 742.806 7.696 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@H]1[C@H](C)[C@@H](O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1[C@H](C)[C@@H](O)[C@@H](O)CC1(C)C 136233893 UKZNVYFIFVPGRZ-WCGTUELNSA-N 588.917 9.390 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2c3nc(c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc(C(=O)O)cc(C(=O)O)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1 150542223 KMWCMBJEDDIXOZ-UHFFFAOYSA-N 878.806 9.513 5 1 KKBF C[N+]1(CCOCCOCCN)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)[C@]%223C1)[C@@H]4[C@H]7c1c-%24c(c-%16c(c1-8)[C@H]%15[C@H]9%12)[C@@H]%23[C@H]%17%20 169356380 XKPFFAYLCHGNMK-SDAYGGEMSA-N 915.987 12.541 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@H]4O[C@@H](COc5ccccc5)[C@@H](Oc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 169365443 PAURPGGUSMMYDO-ZJHOQVPQSA-N 928.058 10.907 5 1 KKBF CC(C)(C)CC(C)(C)Nc1c(-c2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccc(Br)cc3)n12 206321100 BCACKLZSWXILSM-UHFFFAOYSA-N 527.488 8.027 5 1 KKBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)C[C@@H](C)O1 586969091 SNHAXMZNTGMJHL-CHWSQXEVSA-N 529.420 5.083 5 1 KKBF COc1cc(Br)c([C@H](N)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 586975643 ORZOLVQISCSJGS-NDEPHWFRSA-N 616.424 5.673 5 1 KKBF CC(C)(c1csc(-c2c(Cl)cccc2Cl)n1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587019294 WVWQZACIISZHJF-UHFFFAOYSA-N 512.216 6.990 5 1 KKBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587116316 CPQUWKGWCHNOBV-UHFFFAOYSA-N 510.270 5.385 5 1 KKBF N[C@@H](N=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173062 TUPPAIIRNDZIGA-FAIXQHPJSA-N 738.755 7.720 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3cccc(I)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587183741 IEWHZRGRWFYKNZ-WTKPLQERSA-N 600.368 6.620 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 587264806 TWDSXZXWWROXEB-KRWDZBQOSA-N 693.621 6.241 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3ccc(F)c(F)c3)c2c1 587619469 FVPMRTVFNQIHLB-UHFFFAOYSA-N 569.973 7.151 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(C)cc3C)c(=O)c3ccccc23)c(O)c1 587666928 VOHQODXRVPBVRF-UHFFFAOYSA-N 669.804 7.491 5 1 KKBF Cc1ccc(C)c([C@@]2(c3cccc(CN4CCOCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963216430 BSBNIGGSQSYLQU-PIFWXFIOSA-N 784.822 7.210 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCC(=O)NCc1ccccc1 963230834 IRPBEWULVUHDNJ-NBWQQBAWSA-N 774.739 6.262 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772570260 KIHCKUXJCGNPKS-HZRHVEIDSA-N 859.785 8.225 5 1 KKBF COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c2c1[C@@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)O[C@H](C)C4(C)C 2356594031 FZCGEJLHEWDOTR-WGLOFEKDSA-N 606.668 6.194 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)O 2356817268 DJEFCAOKPOZPIP-KPDCDPCYSA-N 594.756 7.467 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4045694 YDRHHCCFYJOOQX-AHKZPQOWSA-N 587.460 5.436 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558741 JNBUIARSEVAUBG-QZGCNTFXSA-O 777.057 11.236 5 1 KKBF endogenous,in-man CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85563186 ZQLKTULYWANALA-DLZYYLOOSA-O 889.273 14.357 5 1 KKBF endogenous,in-man O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1 103244261 NVSJKDLLJBCKCI-VGOFMYFVSA-N 524.499 5.228 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC 164083371 WUZMOQRSGFCNEH-RUZDIDTESA-N 639.661 5.855 5 1 KKBF COc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)c([N+](=O)[O-])c2)c1 165193027 SAZVZHLHOFBCAR-UHFFFAOYSA-N 857.474 8.460 5 1 KKBF CC1=NC(CCCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716167 BERGTWZFNNPONR-HEVIKAOCSA-N 650.824 5.226 5 1 KKBF COc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC(C)C)ccc1Br 238769954 BYOONNMUFDGRQH-FKBBIVLOSA-N 574.353 8.286 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@]5(O)C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c(C)c3C 238774616 HKNPEZIZXGYEOB-YJYMSCLGSA-N 889.191 11.913 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255222274 KBPHJBAIARWVSC-LPJYTASVSA-N 568.886 10.403 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@@H]3[C@@H](C[C@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@H]([C@@H]7C[C@H]36)[C@@H]14)C2 299811758 OTLPHMQIJSTWNB-XIIFTZKRSA-N 961.176 6.669 5 1 KKBF C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)C1 299848218 ITAUOUHHUSLTMR-GXRSIYKFSA-N 629.791 6.072 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 586919477 FEMRCXDRHMYNBM-KXQOOQHDSA-N 697.732 8.373 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587180414 OKWBAZITXAXWNW-RUZDIDTESA-N 851.233 7.971 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587331607 DWEIPURLUCIIMV-GOJCVTOHSA-N 691.624 7.020 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(CC(=O)c2ccc(O)c(CCC)c2O1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587485794 QYMWUDHOXJJAFP-ZLVKNIDASA-N 768.911 9.456 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587512374 XFDCKQWNBUIXPR-DHUJRADRSA-N 635.629 6.660 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587842315 UFOYWOLYVSVNMJ-JYRCXFKTSA-N 634.524 6.096 5 1 KKBF C[C@]1(c2cc3c(ccc4ccccc43)oc2=O)c2c(ccc(F)c2F)C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044828 WBXOTTILXPMFDO-YSVKQWHRSA-N 643.642 7.748 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(F)c(I)cc2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231841 ZVRUWFUOPXHUTF-AHKZPQOWSA-N 804.319 7.065 5 1 KKBF CCC[C@@]1([C@H](C)C(=O)OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241461 TYUALHIFSFAPEU-JQXXSPQRSA-N 633.610 5.274 5 1 KKBF CN(CCCOc1ccccc1NC(=O)Nc1ccc2ccccc2c1)CCN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 1857537694 JTPCPIXTJCLRST-UHFFFAOYSA-O 645.853 8.431 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)[C@](C)(O)C1 2356497332 KXMXJSVCINTGDB-WSQYUKKKSA-N 642.921 9.289 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 2356602813 MMYRDQLKHIDOMP-KMAGJYGRSA-N 618.899 7.673 5 1 KKBF COc1ccc([C@@H](CC(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])c2c(O)cc3c(c2O)C(=O)O[C@H](C)CCCC(=O)CCCC=C3)cc1 2356864913 HIPSRKRWDHNPOS-RNWIMVQKSA-N 704.773 6.395 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4207869 LBZNWUUGDPRCBB-BDYUSTAISA-N 552.027 5.971 5 1 KKBF COc1ccc(CN(C)Cc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC 45334478 DIRXAXCKEASBFZ-UHFFFAOYSA-N 521.617 5.891 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(Cc4ccccc4)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 49627426 DLGPWOJRFLRLLR-AIQCQOGOSA-N 725.825 9.126 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 53122867 DMPUIQVQMKBKRW-PGUFJCEWSA-N 634.733 7.588 5 1 KKBF CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 95550347 YYPFOFNUUKUAPQ-UHFFFAOYSA-N 814.986 12.091 5 1 KKBF Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1-c1ccccc1-c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C 103199925 YHXOIQGPVYDVOD-UHFFFAOYSA-N 508.538 6.442 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3Cl)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105164037 ARSNQPCLPPRKGJ-CDMWWTFKSA-N 520.033 6.118 5 1 KKBF CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)C1 165215990 QOIMULLTRNQFCS-UHFFFAOYSA-N 885.459 9.404 5 1 KKBF COc1cc(-c2c3c4cc(OC)c(OC(C)=O)cc4oc(=O)c3n3ccc4cc(OC(C)=O)c(OC)cc4c23)ccc1OC(C)=O 196014416 CLNBCMVVBQKEPX-UHFFFAOYSA-N 625.586 5.821 5 1 KKBF COc1cc2c3c(c4ccc(NS(=O)(=O)c5ccccc5)cc4c2cc1OC)CN1CCCC[C@@H]1C3 473113883 HRSHFNFGNOBKPJ-HXUWFJFHSA-N 502.636 5.722 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586892322 WNLOQOMUFKIRBF-QNLPTKCRSA-N 514.537 6.216 5 1 KKBF COC(=O)Nc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587243943 UVNYSILJKRFVLL-UHFFFAOYSA-N 521.485 5.690 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2N(C)c2cc3c(=O)c4ccccc4n(C)c3cc21 587485647 JIEBFFAHKQKDJU-MGBGTMOVSA-N 516.597 6.340 5 1 KKBF CN1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587590879 ZVKATOMDOHMYNH-ZJJOJAIXSA-N 552.586 6.384 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C)c3)c(C(=O)c3cc(Cl)ccc3O)c2c1 587617751 JSOJBLKZGAKADQ-UHFFFAOYSA-N 592.029 6.451 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680427 NZQGETGLCBIGNJ-WHEQGISXSA-N 520.196 6.085 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1 587865587 CAZPYBRJVKJLMD-UHFFFAOYSA-N 511.456 6.143 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(CCc1ccccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679829 TXSWQMSLGKFDRX-HHHXNRCGSA-N 528.527 6.177 5 1 KKBF Nc1c([C@]2(c3ccc([N+](=O)[O-])cc3)NCCc3ccc(O)cc32)oc2nc3c(c(-c4ccccc4Cl)c12)CCc1ccccc1-3 963328467 FZNYJYKPYIMLNF-PSXMRANNSA-N 615.089 7.547 5 1 KKBF COc1cc2cc(Cn3cc(COc4ccccc4OC)nn3)c3cc(OC)c(OC)cc3c2cc1OC 1772637898 DGGGBNJJOARCLN-UHFFFAOYSA-N 515.566 5.255 5 1 KKBF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OCc6cn(-c7ccccc7[N+](=O)[O-])nn6)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1857582351 AZXOQDRBKRKOBI-RMJDJPRCSA-N 616.803 7.427 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857595120 TVERVWIJXWJYLV-FMQUCBEESA-N 627.778 7.705 5 1 KKBF Cc1ccc2c(=O)c3cccc(CC(=O)OCCCCCOc4c5c(cc6c(=O)c7ccccc7oc46)CCC(C)(C)O5)c3oc2c1C 1857750496 YXJLXIDYQVWTLB-UHFFFAOYSA-N 646.736 8.261 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356573989 JEEGARLDXJKPPW-SGMYDAMBSA-N 911.362 14.119 5 1 KKBF CC(=O)c1c(O)c2c3c4c(c5c(O)cccc5oc-4cc(=O)c3c1O)[C@H]([C@H](C)CC(=O)c1c(O)cccc1O)[C@@H]2C 2356656282 HPCKYEOOWLJXPE-GPAUDHNESA-N 554.551 5.891 5 1 KKBF C[C@@H]1O[C@H](C)[C@H]2O[C@]3(O)c4c5c(c(O)c6c7c5c5c8c(c(O)c1c2c48)C(=O)C(Cl)(Cl)[C@]5(O)O[C@H]7[C@@H](C)O[C@H]6C)C(=O)C3(Cl)Cl 2356699355 PBAGQHQCPOBVIA-GZNWGYPTSA-N 684.308 5.537 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)[C@]4(CC[C@H](CCc5ccc6cc7ccccc7cc6c5)C4)C[C@@]31C)[C@@]2(C)O 2356811084 BDWFPHUBEDNLKG-HIMZWTTFSA-N 690.025 9.014 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481694 QYPHIABUFAZFQJ-UHFFFAOYSA-N 552.292 7.052 5 1 KKBF CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC 13679888 DTNROIYXODXSCC-UHFFFAOYSA-N 539.034 11.322 5 1 KKBF Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(=O)c2ccccc2)cc1 26835407 ZGYWPGJYSJGPSB-NBVRZTHBSA-N 602.672 7.091 5 1 KKBF COc1ccc(C(=O)N(C)[C@H]2C[C@@H]3O[C@](C)([C@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)cc1 27328287 IXOVKVHWGKDXKQ-HRWXUNOHSA-N 600.675 5.915 5 1 KKBF O=C(CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1)NCc1ccc(Cl)cc1 66073957 PDYXIXYDYVTPMZ-UHFFFAOYSA-N 513.000 5.519 5 1 KKBF CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 72120062 YKZXMMNAFPCGGM-UHFFFAOYSA-N 654.714 7.578 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85563334 GZKWTGODFVAUFD-AESFLKTRSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85589111 MNLODOXUTCKZPS-IRRPFAEUSA-O 837.197 13.245 5 1 KKBF in-vitro CCC[C@@]1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)=C(O)O1 100032337 ONQFXIPBCQAKLA-OUTSHDOLSA-N 581.647 5.756 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)c3ccccc3S[C@@H]2c2ccc(Cl)cc2)c2ccccc21 103082976 DTGAIOUVINHCRQ-MGBGTMOVSA-N 563.126 8.234 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1 104367172 LMIFPRVTIOZTJN-ULGJEPKBSA-N 584.885 9.759 5 1 KKBF in-man COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3ccccc3)c2cc1OC 105113414 KDWYHHJVVQIRII-UHFFFAOYSA-N 572.666 5.085 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 163920679 XYIQLQIYUKEVTK-UHFFFAOYSA-N 715.295 8.377 5 1 KKBF COCCOCCOC[C@@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%11c%12c9c9c%14c%15c(c9%21)c9c%17c%18c%19c9%20)[C@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169351729 PPWDJZIJJBUFKQ-OJBXCQBDSA-N 930.998 14.445 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 195512019 VNZNUIVVNADIDN-BUNXPKFYSA-N 871.176 12.505 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)C)=C4C)c([C@@H](C)O)c3C)[C@H]1C 238742077 JRVXZNVLZRRCDL-JDCGUNHTSA-N 785.086 12.330 5 1 KKBF C[C@@H]1CCCC[N@@+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@+]3(C)CCCC[C@H]3C)ccc1-2 253635807 CXZOGLKSWHZXDY-TYSPFHLRSA-P 546.756 5.593 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299843451 VWMQAEAFYYKUER-GIPOWDHUSA-O 822.932 6.422 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Br)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586980553 XEUKNCJRZAVWTH-UHFFFAOYSA-N 561.775 6.928 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012786 ZMRORASEVYMIPU-ZIIBWEGUSA-N 550.953 5.009 5 1 KKBF COc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1C 587171698 AOYMTNHTMKQFIA-UHFFFAOYSA-N 724.768 8.313 5 1 KKBF COc1cc2c3c(c1)O[C@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1c(C)c(C=O)c4ccccn14)[C@@H](C2)C3=O 587421513 MTXWCJFPKRLTGF-PPHZAIPVSA-N 502.910 5.322 5 1 KKBF O=C1C[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1 587501501 IZOAMRXZUJLAIC-AREMUKBSSA-N 508.368 6.176 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3)c(C(=O)C(F)(F)F)c2c1 587617417 FINCKJSTZCJFBH-UHFFFAOYSA-N 553.902 5.951 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccccc3C(F)(F)F)c2c1 587619223 COEKMTVFVNAABZ-UHFFFAOYSA-N 505.474 5.880 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587853367 QGYALKGFLKNDRS-HWRSSNJWSA-N 579.923 6.731 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cc3ccccc3c3ccccc23)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963698962 ALKITEVXWFMVGW-MDHXRGRUSA-N 672.822 7.172 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-] 1772624556 WUIKRKRCOOQCJG-UHFFFAOYSA-N 579.157 5.428 5 1 KKBF COc1cc(/C=C/C(=O)OCCN(C)CCCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857543261 UMRWCKJMKFNOBF-FMQUCBEESA-N 627.778 7.705 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356431920 JWQCETJJOVMVED-IHXHZXPDSA-N 733.043 8.760 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)[C@@H](O)CC1(C)C 2356792954 KDAAEIFGIUMDOQ-KLRZIKDESA-N 600.884 8.777 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCc2ccccc2F)cc1 774330 ACCIFPUZXUWLCO-UHFFFAOYSA-N 521.501 5.054 5 1 KKBF COc1ccc(CCN2[C@H]3CC[C@@H]2[C@@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)C3)cc1OC 26144771 KQGTYMOGWVSLAQ-DMDYGQEQSA-N 561.635 5.124 5 1 KKBF O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br 26945850 BOOMNQMMZXXWGF-UHFFFAOYSA-N 621.144 8.626 5 1 KKBF COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 43524330 GSJQIMUJCHHPFZ-CZNDPXEESA-N 573.686 6.613 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)c(Cl)c1 85596331 CIBXARRNZIZGSW-LYLSXIQCSA-N 685.389 12.615 5 1 KKBF COc1cc(OC)cc([C@@H]2c3c(cc(OC)c4c3ccc3cc(OC)c(OC)cc34)O[C@H]2c2ccc(OC)c(OC)c2)c1 85883221 FZVXKZHKLFDURJ-LDNVYYCDSA-N 582.649 7.319 5 1 KKBF CC(C)=CCC/C(C)=C/Cc1cc(O)c2c(=O)oc3c4cc(C/C=C(\C)CCC=C(C)C)cc(O)c4c(=O)oc3c2c1 85883323 LXSXGPPYNXSQPJ-RNIAWFEPSA-N 568.710 8.934 5 1 KKBF COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95614792 MBQCYDPFHUPDBP-UHFFFAOYSA-N 794.908 11.375 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2 96926849 JZFINSLSKRVUBY-UHFFFAOYSA-N 629.093 5.427 5 1 KKBF Cc1oc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 105198040 NJRRZKPTVKGQKC-MDGXYFOHSA-N 509.610 7.165 5 1 KKBF C1=CC2=C(c3ccc(C[n+]4ccccc4)cc3)c3c[nH]c(c3)C(c3ccc(C[n+]4ccccc4)cc3)=C3C=CC(=N3)C(c3ccc(C[n+]4ccccc4)cc3)=c3ccc([nH]3)=C(c3ccc(C[n+]4ccccc4)cc3)C1=N2 150543220 XTQWXEFRROZWPH-UHFFFAOYSA-N 983.236 9.338 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 150554113 KMSFONJYUATCJB-ACQDPRDLSA-N 873.192 13.026 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 169627197 DYMZWWYXHYMWCS-YZHOZRAUSA-O 793.100 11.850 5 1 KKBF C[N@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 254103483 SCZOPTBMQBAZQB-GZOSUITBSA-N 642.928 8.781 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(C)(C)O2 299830131 WPTVBVQUXXDRHK-IJDHVMGVSA-N 646.618 6.668 5 1 KKBF Cc1c(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980250 UHUZVECJBIAOMN-UHFFFAOYSA-N 519.277 6.480 5 1 KKBF O=C(O)c1cc2[nH]c(C3CCN(c4nccnc4Cl)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587085535 YKWGZWNGDFXAEB-UHFFFAOYSA-N 567.989 5.672 5 1 KKBF Cc1cc2[nH]c([C@H](Cc3cc(F)c(F)c(F)c3)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587138845 STOYXGCTSMXGHW-MHZLTWQESA-N 572.543 7.019 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)[nH]c12 587153249 OHKYTQUMUYTOJY-UHFFFAOYSA-N 525.363 5.913 5 1 KKBF COc1ccc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238324 GVXIVVBBERZLCS-UHFFFAOYSA-N 524.508 6.647 5 1 KKBF O=C(O)c1cc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)ccc1F 587553495 BPKBNAOZPHUANZ-ZEQKJWHPSA-N 501.422 5.508 5 1 KKBF Cc1cc(C)cc(OCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587564976 RPHSVVZEJXZTTI-UHFFFAOYSA-N 506.514 6.041 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587694063 KWWGQTZYWOXVKN-YTEVENLXSA-N 510.190 6.629 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 936069870 ORAKUVXRZWMARG-URGMQOMESA-N 552.887 11.433 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963177687 DJSMDYIRSAELFQ-HRAATJIYSA-N 516.303 5.808 5 1 KKBF CCOC(=O)C[C@@]1(c2sc(C)nc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230934 JINFNKCEHJSSMV-JKFCTSDTSA-N 702.698 5.739 5 1 KKBF CCN(CC)[C@@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](c7ccccc7)N(CC)CC)[nH]6)ccc5c(=O)c43)c2)[nH]1)c1ccccc1 1857552536 KVGZMEGPCWHQJL-JTSNZIGCSA-N 931.101 10.269 5 1 KKBF ClC1=C(Cn2cc(-c3cc4ccccc4c4ccccc34)nn2)CCc2nc(-c3cccs3)ccc21 1857608533 MEHOMBQIDCCUPA-UHFFFAOYSA-N 505.046 7.971 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356491502 KIFXLIDQNLMTHV-UWXQCODUSA-N 584.885 9.684 5 1 KKBF CCCN(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 26987880 GCKJGNJTFRHZIF-MGBGTMOVSA-O 751.997 6.385 5 1 KKBF COc1ccc(-c2c(Cc3ccc(OC)c(OC)c3)c3oc4cc(=O)c(OC)cc-4cc3c3c(OC)c(OC)c(OC)cc23)c(OC)c1 28537922 TVDIHNVBKJFSCC-UHFFFAOYSA-N 652.696 7.378 5 1 KKBF biogenic CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165304505 RRYGPCXBWCOPMJ-UUWRZZSWSA-N 903.886 8.907 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165378377 VFGMVAYWKXSHMK-UHFFFAOYSA-N 906.934 8.315 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253637725 JRPNBGDNVURCBY-YNYHNGMGSA-N 823.037 6.663 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)C(=O)[C@]1(C)CC 299808208 IXGNGDYGINJNLD-PURDCKJGSA-N 794.006 8.374 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587000475 KNRMIFGDOWCHIC-OSKIOZJYSA-N 798.533 8.808 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010486 KUUQQRZWBAVDSD-CHFCKMNRSA-N 584.852 5.864 5 1 KKBF Cc1onc(-c2nc3cc(Br)c(OCCC(C)C)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080652 XGBRHGTWSBGCQI-UHFFFAOYSA-N 523.775 5.520 5 1 KKBF N[C@H](N=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173063 TUPPAIIRNDZIGA-RRHRGVEJSA-N 738.755 7.720 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c2o1 587185883 YDRQPUPCGUGNAV-UHFFFAOYSA-N 621.027 6.101 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C)c1[N+](=O)[O-] 587267227 HHDQIWCPYTVTHJ-UHFFFAOYSA-N 601.575 6.282 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587347163 OKCCWPNEWYHYPL-VLQNHYDFSA-N 820.918 10.037 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587357351 NAICGGLBISWJIN-MQNGAGTHSA-N 524.544 6.684 5 1 KKBF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587658471 RKOPUARTACIAMA-UHFFFAOYSA-N 568.945 5.693 5 1 KKBF CNc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587744727 FJLQYXKLRVBLOS-RKNYENMMSA-N 514.351 5.062 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 653739209 AIOKADHBMVZIAE-FQBGPNSXSA-N 688.910 7.413 5 1 KKBF Cc1cnc([C@]2(C)c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 963087770 BMWNLDAKVIVRCS-SHUZPENHSA-N 569.661 6.865 5 1 KKBF CCc1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2N)o1 963139653 HOUYVFDYOINZFE-SSEXGKCCSA-N 527.577 5.340 5 1 KKBF CC[C@]1(c2ccccc2C(=O)O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213838 HUXFKZSZODXKBT-FOPBOCKXSA-N 653.600 5.821 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CC(F)(F)F)(c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217937 DQIXDNQSAPIROO-XYFQYJLHSA-N 699.541 6.943 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C(COC1=O)N3 1772635123 RFSFAYGIULTTPL-RUZDIDTESA-N 517.965 6.049 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)N2N=C(c3ccccc3)C[C@H]2c2ccc([C@H]3CC(c4ccccc4)=NN3C(=S)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1 49841172 UDWNQHVHTRBVSJ-TYHGNQNSSA-N 726.844 8.599 5 1 KKBF C[C@H]1C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CC[C@]3(C)[C@@H]12 82190717 MECZBSNJMGVBQV-ZRDGBHGNSA-N 691.953 10.339 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)OC)[C@@H]3C 95550012 IRQLURBXGUWUBU-GVTDLTHXSA-N 766.940 6.872 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3ccccc3)c2cc1OC 105136467 IDACHTXMNFOTTR-UHFFFAOYSA-N 570.650 5.122 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccccc4OC)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198882 PMJYHKVDFGZQFU-UHFFFAOYSA-N 525.590 6.472 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc(F)cc(F)c3Cl)cc2[N+](=O)[O-])CC1 165361778 LHRDYORJWMXICL-UHFFFAOYSA-N 897.873 9.383 5 1 KKBF O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccc([N+](=O)[O-])cc4)n3)c(F)c2)CC1 169350846 ZVYIFPVLPCVLBF-UHFFFAOYSA-N 546.490 5.556 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 238780772 HRQKOYFGHJYEFS-MVMWHMARSA-N 536.888 12.772 5 1 KKBF in-vitro Brc1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@@+]6(Cc7ccc(Br)cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 253680045 XDSPKYGOPLCTEA-ZTNGWYIHSA-N 926.838 9.586 5 1 KKBF Cc1nc(Br)sc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587011674 QGWBSNWAINZXNY-UHFFFAOYSA-N 548.374 6.039 5 1 KKBF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587051561 YHRJCNCAKHRQHF-UHFFFAOYSA-N 539.931 6.124 5 1 KKBF Cc1onc(-c2nc3cc(Br)c(OCC(C)C)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587081031 ZNAWRWNSWRUDFU-UHFFFAOYSA-N 509.748 5.130 5 1 KKBF O=C(c1ccc(F)cc1)c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587163126 LCIQHTBBVWJXND-UHFFFAOYSA-N 570.532 6.882 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1 587558551 WYYMJANFCIVRBM-RCZVLFRGSA-N 514.456 5.782 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748526 VLHILXOWOPYGKL-DXPJPUQTSA-N 513.407 7.344 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])cc1OCc1ccccc1 587749149 XOGMIIUFMQWJOB-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF C[C@H]1CCc2c([nH]c3ccc([N+](=O)[O-])cc3c2=NCCCCCCN=c2c3c([nH]c4ccc([N+](=O)[O-])cc24)C[C@H](C)CC3)C1 653913844 CTGCRNKZFJJRHE-SZPZYZBQSA-N 596.732 6.777 5 1 KKBF O=NCCc1ccc2c(c1)C(=O)c1ccccc1[C@@]21N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963008412 BRPKPYDPOHUJGD-HCJVMEMPSA-N 604.666 5.980 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O 2356534555 FJRIGPREPNIRNO-OMJZQNPTSA-N 602.900 8.569 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc(C(C)C)cc3-2)O1 2356807977 YIIWRWNXZQXCNS-OYPBXPCMSA-N 807.640 11.168 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)[C@]6(CC[C@H](CCc7ccc8cc9ccccc9cc8c7)C6)C[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O 2356811083 BDWFPHUBEDNLKG-AAPXSGSZSA-N 690.025 9.014 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384665 SFTBITFMIRXEJU-GWRSVMHXSA-N 900.039 7.644 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 2480561 LPKRCPYEWHGAGB-UHFFFAOYSA-N 529.549 5.882 5 1 KKBF CN1CCN(CCCCNc2cc3c4ccccc4c(NCCCCN4CCN(C)CC4)cc3c3ccccc23)CC1 22860074 AKBSDCTWRWPRQD-UHFFFAOYSA-N 566.838 6.025 5 1 KKBF C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc([N+](=O)[O-])cc1 26742987 GMAIGIQFMVFLBZ-ZJYMOKNESA-N 544.652 5.287 5 1 KKBF O=[N+]([O-])c1cc2c(OCC[C@@H]3CCCCN3)c(-c3ccc(-c4ccccc4)c(Cl)c3)c(O)nc2cc1Cl 29417352 VDQDGNRGFYPXKV-IBGZPJMESA-N 538.431 7.400 5 1 KKBF O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc([N+](=O)[O-])ccc1-2 38804334 HOQMFRXDGJEXPD-UHFFFAOYSA-N 500.386 5.374 5 1 KKBF CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1 49695460 IZYIKPZPTUNLEY-GDLZYMKVSA-N 585.628 6.708 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85744637 YLUSVJDFTAATNS-NYKTUSKQSA-N 600.884 8.970 5 1 KKBF endogenous,in-man C[C@H]1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC[C@@H]4C)cc3nc2c1 95606558 KKSPEFAKHLFRKN-VXKWHMMOSA-N 531.701 5.500 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253638012 KXGCELIBMVYEMX-CCYWVKOZSA-N 793.055 7.900 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3[C@@H](ON([C@H](C(N)=O)c4ccccc4)[C@H]3c3cc4ccccc4c4ccccc34)C2=O)cc1 254110989 APJOSNPABOIIJL-XHPANXIASA-N 557.606 5.075 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255208601 DYUUPIKEWLHQGQ-APDUYQBBSA-N 584.885 9.615 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)C[C@@H](O)CC(C)C)[C@@H]3C 299808785 SGQOVVBPYNIZEW-FCVJDISJSA-N 903.218 12.039 5 1 KKBF CC(C)=CCOc1ccc2c(C)c(Cc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(=O)oc2c1C 586918278 NHXBDHXPKJKGMQ-UHFFFAOYSA-N 642.664 7.504 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587331613 DWEIPURLUCIIMV-WNOXWKSXSA-N 691.624 7.020 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(O)(C(F)(F)F)C(F)(F)F)c2c1 587619474 GEAUGWVEQLKJEP-UHFFFAOYSA-N 589.470 5.865 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3c(C)cccc3C)c2c1 587621191 PXFXWZQOTJRIJS-UHFFFAOYSA-N 508.556 5.063 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c(=O)c3ccccc23)c(O)c1 587667473 KDRYBEPOIDHCGD-UHFFFAOYSA-N 554.559 5.384 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587679993 NHPYYAMZPZFMOU-YYUOZPCZSA-N 575.232 6.413 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)ccc1O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 587944039 XHSSMQXTDKMPCQ-XTMQNTKTSA-N 585.470 7.310 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587961110 RLPBDQKCUDJLLO-UUQHCRCUSA-N 526.519 9.088 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1[N+](=O)[O-] 961753362 XOJPRCSDXQXZLJ-NDEPHWFRSA-N 559.619 6.414 5 1 KKBF COC1=C(c2ccc(OC)cc2)Oc2ccccc2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963224976 ABWQMZAEURCRQW-ANPIQPAYSA-N 757.708 7.129 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccccc1F)C1=C(COC1=O)N3 1772627805 KSGZMQDGOXMLAC-VWLOTQADSA-N 501.510 5.535 5 1 KKBF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4209127 VLHIYKKUMJMMLK-RCZVLFRGSA-N 544.391 5.370 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209743 DDFGSTXHUPXEJD-IRLDBZIGSA-N 554.308 6.208 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(Cl)cc1 28654237 VSZYKQUIMOZYPE-KAYWLYCHSA-N 640.929 7.459 5 1 KKBF OCCOc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4ccc(O)cc4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)C=C4)C=C3)c1 49853724 MUPGZFBGTPIZMX-UHFFFAOYSA-N 722.801 9.812 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85561281 WHPDTIAYAPHTCM-MEYLAXBDSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563468 USRUMYLBEZYICD-JXOCCZEKSA-O 885.241 13.909 5 1 KKBF endogenous,in-man COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cncc(Br)c2)CC1 95575693 ZBXFCYPBJBNOFH-DNGXXSEMSA-N 588.937 7.543 5 1 KKBF O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150588009 BZPJRBCLSSGSFD-UHFFFAOYSA-N 827.912 10.829 5 1 KKBF Cn1c(=O)[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c21 165197675 JICXSEGVVCOCLV-UHFFFAOYSA-N 898.483 7.964 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c-5c5c9c%10c(c%11c%12c%13c%10c%10c%14c%15c%16c%17c%10c9c8c-%17c8c7c7c9c%10c%17c%18c%19c-%10c(c-%15c%10c%19c%15c(c=%12c%12c-%11c2c2c4c4c6c7c%17c4c4c2c%12c%15c%184)[C@@H]%10[C@H]%13%14)[C@H]%16[C@@H]89)[C@]53C1 169364305 RBQIUJLLUISZIU-IDFPOPNSSA-N 796.823 14.225 5 1 KKBF CCC1=NC(COCC(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716178 NFZNWSQRGYZNCQ-CZNDPXEESA-N 705.778 6.066 5 1 KKBF C/C=C/C[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N(c1ccccc1)[C@@H]1[C@H]3CC[N@@+]4(C/C=C/C)CC6=CCO[C@@H]5[C@@H]1[C@H]6C[C@@H]34)C2 253656758 YJZAFOHWUCTBKL-PYIOGGJUSA-N 696.980 6.813 5 1 KKBF COc1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 253731884 CECAKDDCVJSYQL-JASXOLOHSA-N 887.134 7.731 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1 255211238 FXILFHWSQWCPCS-IDMCHSOTSA-N 664.949 9.345 5 1 KKBF CC(C)=CCC/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255277472 WOTSVDYWYPZSJS-STYUEJIUSA-N 580.806 6.506 5 1 KKBF COc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947692 ARWZRPZPACLQII-UHFFFAOYSA-N 560.433 5.898 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c3ccccc3c3ccccc3c2[nH]1 586997903 WLMWABFDVZSZAN-HXUWFJFHSA-N 530.466 7.310 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587048160 GHLPEMAHWRTMLP-KHPPLWFESA-N 637.048 6.889 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059174 UQWKFUVFUVFXQC-BZKUTMRRSA-N 576.527 9.448 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587331610 DWEIPURLUCIIMV-PZSMLTKBSA-N 691.624 7.020 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc2c1oc(=O)c1ccccc12 587607993 ILBWPNMIGXRAFS-ZALSCMSASA-N 508.526 6.148 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)cc3)c(=O)c3ccccc23)cc1OCC 587669849 QJWBZAPCYJFQTN-UHFFFAOYSA-N 565.582 6.037 5 1 KKBF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587752938 UQYVEQGXFUTIAL-PVPMGCCUSA-N 508.391 6.431 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1c(OC)cc([N+](=O)[O-])cc1OC)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672659 KUAZXYJQMGPDBZ-XMMPIXPASA-N 546.498 5.436 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(C)c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(F)c1 963059217 BRKATBHCDOPGPC-ZTMGNVKNSA-N 619.646 6.055 5 1 KKBF CCCC[C@@H](O)[C@]1(CCCC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216513 BUTBCOQNNCGDFK-HBVNVMGMSA-N 647.681 6.406 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963227465 CHDWYIJRYDPUHB-LEGVDZIESA-N 752.689 6.512 5 1 KKBF CCOc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OCC 963241582 VZJZCAAUQIYSCC-DHIFEGFHSA-N 669.643 6.356 5 1 KKBF Nc1ccc(-c2ccc(-c3c4nc(c(-c5ccc(-c6ccc(N)cc6)cc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1 1772651715 JZNXZGTTWLNODO-UHFFFAOYSA-N 798.954 12.612 5 1 KKBF O=c1cc(-c2nn([C@@H](Nc3ccc(-c4ccc(N[C@@H](c5ccc([N+](=O)[O-])cc5)n5nc(-c6cc7ccccc7oc6=O)oc5=S)cc4)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857552222 PXWADJFLOZBBAZ-OCQXTOTRSA-N 942.948 11.073 5 1 KKBF O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc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c2c(c(O)c3c(=O)cc4oc5c6c(c(O)c7c(=O)cc8oc2c3c4c8c57)C(=O)O[C@@H](C(C)C)C6)C(=O)O1 2356782461 FHFVNJZHZNUJEP-HZPDHXFCSA-N 568.534 5.121 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153519 NOSMFSSLFCUXIG-XRKRLSELSA-N 561.635 5.716 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154344 UXOZKDJCUZXDGT-ZCYQVOJMSA-N 562.837 6.404 5 1 KKBF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1 95539772 XJOLOTRJMYOCGB-BHVANESWSA-N 795.745 8.922 5 1 KKBF CCN(CCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCN(CC)Cc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34)Cc1ccccc1OC 95615098 LMHQZKRKCUDJFH-UHFFFAOYSA-N 760.976 7.248 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 103284248 PMCPEVDDEWYYKJ-QUIJNWHWSA-N 595.007 6.007 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105163145 ZSFJRWJKWIXNIM-UHFFFAOYSA-N 551.525 5.664 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)C1 105175858 JRIWZUXVUBQCDM-SIGHMOFLSA-N 505.663 6.185 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccccc4F)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191161 YTHBDHTWVPJFBP-UHFFFAOYSA-N 527.581 6.645 5 1 KKBF O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3cccc([N+](=O)[O-])c3)c(=O)c2c1 150588851 ZVHZQWYEBXUWBQ-UHFFFAOYSA-N 660.517 7.887 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CN(C(CF)CF)CCO5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165393187 DXZHXBIUQUEHGO-DHUJRADRSA-N 957.929 7.996 5 1 KKBF CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C 169367445 IRAYNMFSEFYIJR-SKFGGQEGSA-N 772.937 5.058 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723679 RNAYAOTXBWVILQ-XDFJSJKPSA-N 610.711 5.167 5 1 KKBF C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)C=c1[nH]c3c(c1C)C(O)=CC=3c1[nH]c(c(C)c1CCC(=O)NCCCCCCN)C=2 169727598 PRFXNXAORYRYIX-UHFFFAOYSA-N 632.853 3.917 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 211259675 YGOVDIIZWUZYKF-NMUBOZGASA-N 842.165 6.976 5 1 KKBF C[N@+]1(CCOCCOCCN)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)[C@@]%223C1)[C@@H]4[C@@H]7c1c-8c(c-%16c(c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in-vitro Clc1ccc(-n2c3c/c(=N/CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 299818670 BTYMJKIHMVXXJT-RZLPTWENSA-N 591.203 8.402 5 1 KKBF CC[C@@H]1C[N@@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299839902 TYILJYSZTFNDDP-FTFRZHDQSA-N 845.057 8.508 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c(Cl)c(Br)cnc2[nH]1 586949111 PYJICXYYFDGAOI-UHFFFAOYSA-N 522.768 5.058 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586995192 CLKDYOZTVGLHMD-SANMLTNESA-N 806.669 9.300 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1 587050302 XRSRZORATRSXOR-UHFFFAOYSA-N 508.760 5.197 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)nc(Cl)c4[nH]3)c-2cc1F 587172653 JFZCLULTNLXTBA-UHFFFAOYSA-N 750.593 8.698 5 1 KKBF COC(=O)Nc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cn1 587244691 ILZBZKYVGQVADH-UHFFFAOYSA-N 522.473 5.085 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351746 JKHOGLYVURAKCC-CKQCAZSUSA-N 748.671 7.337 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(-c3nc4ccccc4[nH]3)c2c1 587618491 SBJGJCWUZZFQEP-UHFFFAOYSA-N 618.469 6.858 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccc(Cl)c3C)c2c1 587618842 WTSNLFGWVBOMOL-UHFFFAOYSA-N 528.974 5.408 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587709461 AEZVYGCTBBHFNP-SAHAZLINSA-N 543.311 5.231 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3ccc(C(=O)O)c([N+](=O)[O-])c31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678144 PSRURHMYSFYTCO-YTTGMZPUSA-N 632.547 5.864 5 1 KKBF CCCCCc1ccc([C@]2(c3cccc(Br)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963211508 CBJHFMDHBHYFJU-MVNOZWHVSA-N 806.666 9.256 5 1 KKBF CC1(C)COC(CCC[C@]2(c3c4ccccc4cc4ccccc34)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)OC1 963704824 PAOGTFRHGINUJY-FKRUJGIUSA-N 672.822 6.920 5 1 KKBF O=C(NCc1ccccc1F)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857655254 VBTBGSILXGAHCX-MUUNZHRXSA-N 541.604 6.434 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C 2356556639 JCRCKXUPYKELBT-LHEWISCISA-N 552.887 11.577 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CC[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356579778 DWFSIGAGLBDXKW-CXNSMIOJSA-N 625.038 13.631 5 1 KKBF Cc1cc2c3c4c(c(O)c5c(=O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@H](C)O[C@H](C)C7)c53)[C@H](C)O[C@H](C)C4 2356670158 BJBFRXDNHVXGCR-WCVJEAGWSA-N 510.586 5.968 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 774331 DADQGDSBXBVJAQ-UHFFFAOYSA-N 531.565 5.478 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC 774882 CVKCNSNGDUOSTI-UHFFFAOYSA-N 567.982 5.577 5 1 KKBF Cc1ccc2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6ccc(C)cc6nc45)c3nc2c1 26471908 FHXBKFIKLQSWGE-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF Cc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O 40898757 RRGMLMFYBRWIPY-UHFFFAOYSA-N 503.424 5.907 5 1 KKBF COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O 85994998 PWRVNSDJDNLXEO-UHFFFAOYSA-N 543.528 5.473 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C 95913371 DYUUPIKEWLHQGQ-SFEFTFMESA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3cccc(C)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 103284256 ZGOXUATVLGSENO-TURLNZPNSA-N 574.589 5.662 5 1 KKBF COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCCc3ccccc3)c2cc1OC 105121818 ARDAYRLXIGTCBI-UHFFFAOYSA-N 558.639 5.140 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 253738306 QGWJKCPXMQKGGF-HTMZLNJESA-O 786.899 5.577 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@@H]%11[C@H]7%10)[C@H]%12[C@H]9%16)c48 253991782 RBQIUJLLUISZIU-CKAFXPGHSA-N 796.823 14.225 5 1 KKBF Cc1c(NS(=O)(=O)c2ccc3nc(-c4cc([N+](=O)[O-])ccc4SCC(C)C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586974923 YGLANZPTVCGBGD-UHFFFAOYSA-N 592.703 5.485 5 1 KKBF CC[C@@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c([N+](=O)[O-])cc(Br)cc6[nH]5)cc4)nc(O)c23)C1 587038842 TXDRZLOZIQNIQT-GFCCVEGCSA-N 550.438 6.793 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587165838 LUMTWNHOAOYFBP-UHFFFAOYSA-N 637.627 7.321 5 1 KKBF Cc1ccc([C@]2(c3ccc(Cl)c([N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587324915 AYBRMTRZBWBLOF-IXCJQBJRSA-N 503.913 6.704 5 1 KKBF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O 587622595 DEONGLLJNJJGIU-JTHBVZDNSA-N 545.349 5.573 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587853369 QGYALKGFLKNDRS-SXBQZSJRSA-N 579.923 6.731 5 1 KKBF O=C1c2cc(Br)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Br)cc1F 653821671 LEWZGUAYGDKHIZ-UHFFFAOYSA-N 508.097 6.343 5 1 KKBF CC(C)(C)OC(=O)Nc1ccsc1[C@@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963011302 FYODRKQWPSAKQP-RRPNLBNLSA-N 566.683 6.332 5 1 KKBF C[C@@H](C[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1cn(C)c2ccccc12 963214653 LFJOSGVFIXORIC-DKVCPDKVSA-N 676.682 7.196 5 1 KKBF COc1cc2c(cc1OC)CN(CC1=C[C@@]3(C(=O)CO1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c3ccccc3-c3ccccc31)CC2 963215860 NIJMQVCXTVMKBR-ANPIQPAYSA-N 792.754 5.223 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccccc1 26488062 QYWRMIXNITVJOH-HKBQPEDESA-N 584.673 6.435 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(C)(C)O2 42804332 BAULDRZOHIKRJS-KSMCQINMSA-N 604.486 6.990 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 82163545 AMXYDBFQCDIQBT-LFUSFCIXSA-N 511.651 7.325 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 95539920 KXGCELIBMVYEMX-HLWFNZBFSA-N 793.055 7.900 5 1 KKBF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 101389870 HRGNDIHLYLURNE-INNMJMHTSA-N 587.589 5.141 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCCN(C)c2ccccc2)cc1OCc1ccccc1 104322704 NXHDLCHOJUBFOI-UHFFFAOYSA-N 627.097 7.414 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCNC(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C 150572278 PVWCMIJTSJWBGS-OCZFFWILSA-N 990.003 12.248 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165319211 CFFBCMIBYBAQME-UHFFFAOYSA-N 877.892 8.518 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165343012 ZWWCHSHXRSKHAF-UHFFFAOYSA-N 889.466 9.262 5 1 KKBF C[N@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261147792 OFVCLEVYGVDROK-GAKQXGIYSA-N 572.793 6.831 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C=C5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 299816855 VNZNUIVVNADIDN-IMQQPYQZSA-N 871.176 12.505 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccncc4[nH]3)c-2cc1F 587172918 QGDZYCXLICGAJS-UHFFFAOYSA-N 681.703 7.391 5 1 KKBF O=C1c2ccc(O)cc2O[C@](Cc2nc3ccccc3[nH]2)(c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 587344715 XYYOGJJXQIUSPA-XRKRLSELSA-N 509.493 5.813 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587549951 UEPFISOQHOLARX-OFVILXPXSA-N 521.913 5.219 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC(=O)[C@@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587715938 YTFWAGLZNXEDEM-USYXIUNDSA-N 543.311 5.497 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587722641 ZFYOMYGULWUNSL-XFNZEKPQSA-N 503.299 5.624 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587745551 HTPABFZGWZHFRL-ODCWNRFASA-N 515.379 6.016 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854930 USUYSUWGXCDFLC-SXBQZSJRSA-N 579.923 6.731 5 1 KKBF O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3cccc4cccnc34)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1cccc2cccnc12 653764372 RBWFETBQDPGGAI-UHFFFAOYSA-N 948.770 9.933 5 1 KKBF Cc1c([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)oc2ccc(Br)cc12 963219417 HMFUATDOCFVAEM-UXCMTWRGSA-N 728.508 7.550 5 1 KKBF CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857595085 OSVUGUHRKMMBSE-INMRTLOZSA-N 915.848 6.732 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=CCCC1(C)C)=CC=CC(C)=CC=C1C(C)=CCCC1(C)C 2356528247 RRMHVWZOQSOJEK-UHFFFAOYSA-N 534.872 12.382 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356566696 QABFXOMOOYWZLZ-MAZIBIHTSA-N 536.888 12.318 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1Br 4214249 NPMGBAXQVRJCHN-DNQXCXABSA-N 548.434 5.705 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215046 CECXRBPYFSCFOR-RRPNLBNLSA-N 525.646 6.240 5 1 KKBF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)nc21 28867417 IBDXIFKTSHVGQD-RUZDIDTESA-N 576.053 5.323 5 1 KKBF CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)ON1Cc1ccccc1 49777595 VOVPRYYCWWKFCL-LJTBLCAVSA-N 681.811 6.628 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49783764 SMOUFAGGAGLPGE-GIIZINKZSA-N 600.847 7.611 5 1 KKBF COc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 64549728 SQZLNIAJCUCCDV-GWORZSSGSA-N 621.646 5.330 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 82075416 SEFXTPYRWGWVME-QFIPXVFZSA-N 504.612 5.066 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134834 VWMRMSJIVNOJRC-CYFREDJKSA-N 533.629 5.422 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCc4cccc5c4C(C)(C)[C@@]4(C=Nc6c(ccc7ccc(O)cc67)O4)N5C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 95547740 SZCLHZYYVKHYKJ-DYVQZXGMSA-O 786.909 8.008 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@H](C)CCC[C@H](C)CCCCC)[C@H]3C 95619152 VLMUKTSQARJLRE-GWIQLXKESA-N 827.167 13.429 5 1 KKBF in-man COc1cc2nc(N3CCCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105125760 ADVBZSUUKBYBKX-UHFFFAOYSA-N 613.719 5.155 5 1 KKBF COc1ccccc1CNc1nc(NCC(C)(C)CNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 105138810 MHBMVPATRXBLIA-UHFFFAOYSA-N 616.719 5.753 5 1 KKBF O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 150521838 KRVSSDXGJVGOQV-QYIQRDLJSA-N 865.332 5.334 5 1 KKBF O=C1C[C@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccc(F)cc3)CCCC2)c2cc(Cl)ccc21 209477643 UTNKRMYPLPPSIW-VMPREFPWSA-N 518.052 6.086 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587076309 OXLDSYNMOLKALM-UHFFFAOYSA-N 549.930 5.746 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Br)cnc(Cl)c4[nH]3)c-2cc1F 587173258 XBKMVYPHFJIGON-UHFFFAOYSA-N 795.044 8.807 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(CO)c7c8c(C)cc(O)c1c8c(c23)c(c54)c67 587478814 BWLFJMQOWULVQW-RWYGWLOXSA-N 696.664 6.756 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587506108 NKTTXLYYLLCIDD-PBUKZNKTSA-N 675.567 7.426 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@]2(CCCc3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 962408061 VOXSLQPOMUCXON-CPBHLAHYSA-N 561.594 5.830 5 1 KKBF COc1cc2c(cc1OC)[C@@](COc1ccc([N+](=O)[O-])cc1)(c1ccc(Br)cc1)N(C)[C@@H](C)C2 962631417 RIPOTYQYAMCPKI-MRDQGFSESA-N 527.415 5.574 5 1 KKBF Cc1ccc([C@]2(c3cccc4c3NCc3cc([N+](=O)[O-])ccc3O4)c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 962713393 MNWTWYMBOLCGBY-VXZDETEDSA-N 821.881 9.030 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](CCS(=O)(=O)c2ccc(Br)cc2)(c2ccc(Cl)cc2)N1 963016484 KYWGNKAXYICNDN-UNVMMQEESA-N 727.080 7.358 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)c3ccc4ccccc4c3O[C@@H]2c2ccc(N3CCCC3)c(O)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227528 QCXMSXYUOGXYEB-OWAZPJNSSA-N 848.821 8.140 5 1 KKBF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)CC3=C(C)CC[C@H]3C(C)=CC[C@H]12)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2356849071 HQRWJLJJNJHPJB-IZDAJUOLSA-N 550.696 8.522 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 2482846 DCIBTSCIIRXUNR-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc([N+](=O)[O-])cc1 82149062 FOIWNVHDAAUNOR-UHFFFAOYSA-N 525.609 5.686 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccccc4OC)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105199003 AGEJEXIAJQGEMB-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF CC1(C)CC(=O)c2c(nc3ccc4ccccc4c3c2-c2ccc(NC(=O)CCCCCCCCC(=O)Nc3ccc(-c4c5c(nc6ccc7ccccc7c46)CC(C)(C)CC5=O)cc3)cc2)C1 150637693 JSSNKFQDVIDPPN-UHFFFAOYSA-N 899.148 14.432 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCN3CCC(C4CCN(CCn5ccc6ccc7nc8ccc(OC)cc8c7c6c5)CC4)CC3)c2c1 377819947 UBOLNHKMPONEDQ-UHFFFAOYSA-N 727.353 8.673 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)NCCN1C(=O)C=CC1=O)[C@@H]3C 473117361 YVWOJLBBDBZXDW-QODGQEPBSA-N 714.823 6.077 5 1 KKBF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587140060 ALWCOEVKXDBKBC-MHZLTWQESA-N 650.084 6.703 5 1 KKBF CCCCCOc1cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2cc1Br 587263978 ITVFGFIOXABGMZ-MPBGBICISA-N 522.356 5.245 5 1 KKBF Cc1c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587545855 PUPUWFIUSHOJDD-FYBSXPHGSA-N 554.942 6.449 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587748381 WRPWZXOXBYIFQM-RULNZOCKSA-N 508.388 6.117 5 1 KKBF Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@@H]4CCCC[C@@H]4C)cc3oc12 653837768 AFAUQZHYDHLWHR-JZKJUIAGSA-N 548.680 5.402 5 1 KKBF Cc1c(OCC(=O)N2[C@@H](C)CCC[C@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3oc12 653840631 OIFGQRIJDDVOFC-COPRSSIGSA-N 548.680 5.591 5 1 KKBF CC(=O)c1ccc2c(c1)[C@H](C(C)(C)[C@@H](C[N+](=O)[O-])c1ccccc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962627461 GGQJURVCURFVAB-KMDXXIMOSA-N 510.587 5.263 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](COCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227740 DVKQVKYBRDXMHF-WUFINQPMSA-N 625.590 5.727 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(Cl)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1772618578 MRGJZAOOWMZZOJ-QNGWXLTQSA-N 751.261 7.553 5 1 KKBF Cc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(OCc5ccccc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1 1772620018 WMBIUPVGEJUFLV-RWYGWLOXSA-N 813.332 8.652 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5C[C@H]6C[C@@H]5[C@H](O)[C@H]6O)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772628482 ABNDWSBVTMQGRD-MKMHRZSTSA-N 896.467 7.315 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356735499 DHNSFMNURMJEQV-MREJSUMYSA-N 893.168 6.196 5 1 KKBF CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1[N+](=O)[O-] 13863813 OCQSLVRRSSLDCT-CSKARUKUSA-N 516.623 5.262 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C=N1 26470935 RHSABWKNCZHQRT-UUWRZZSWSA-N 620.706 7.198 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)C(C)(C)O2 44359783 YQPGVJQGXRBJBP-CNHHFABCSA-N 535.596 5.683 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 86023758 QOXCNWZDKKXAOL-GROLCIDYSA-N 636.914 6.879 5 1 KKBF in-man CC[N+](C)(CC)CCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCCC[N+](C)(CC)CC)[C@H]1c1ccccc1 100372402 AXCRPLDEOCHBJD-HRDPQUPSSA-N 552.800 5.639 5 1 KKBF in-man C[C@H](C1=C(c2ccc(Cl)cc2)CC(C)(C)CC1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cc4cc[nH]c4cc3F)c2)CC1 165278496 AUYKPNUIDBOGSJ-SSEXGKCCSA-N 899.486 9.793 5 1 KKBF COCCOCCOC[C@H]1[C@@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169362922 PPWDJZIJJBUFKQ-ARBHFRHJSA-N 930.998 14.445 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C/[C@H](C)CC/C=C(\C)CC/C=C(\C)CC=C(C)C 255234694 MJVKRTUNKBXJMJ-MOUAYROOSA-N 570.946 12.867 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccccc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299836104 GHSSJMKACCISJD-MHZLTWQESA-N 632.666 6.723 5 1 KKBF O=[N+]([O-])c1ccccc1[C@@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(F)cc2)n1 299839724 SURRECHRWYIHDL-MHZLTWQESA-N 623.649 7.093 5 1 KKBF CC(C)=CCOc1ccc2c(C)c(Cc3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c(=O)oc2c1C 586919061 YERQDZPYNYCIIP-UHFFFAOYSA-N 512.360 5.893 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Cl 586949332 RSLUPOZCTJODMD-UHFFFAOYSA-N 594.878 6.552 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1 587053514 GGLIPNANCIWTEG-HNNXBMFYSA-N 519.705 6.033 5 1 KKBF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587054293 JOBZXZSSBBXZGD-HNNXBMFYSA-N 501.373 7.898 5 1 KKBF Cc1nc2ccc(OC(F)(F)F)cc2cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587121384 AMQAKWCKLOHXES-UHFFFAOYSA-N 597.505 7.267 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1cc(OCCCN)ccc1-4 587296629 ATZFWDIQVAIGIV-QVHPSXGHSA-N 944.990 5.793 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C[C@](F)(Cl)C(F)(F)Br)c2c1 587617107 AIBMVOHXRDIYAK-GOSISDBHSA-N 570.771 5.629 5 1 KKBF Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cc3[C@H]3c4cccc(F)c4CCN3[C@H]3CCSC3)cs2)cc1 962723074 ZTZPZEJLGGMJPK-QABMSTFYSA-N 574.747 7.273 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@@]3(CCS(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 963038426 SNNFDPAVPTYSJK-MHZLTWQESA-N 538.025 5.058 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2c3ccccc3cc3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963077600 OYOSGTRFMXMQNN-KMKKLQRLSA-N 761.767 10.039 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cccc(CN3CCCC3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222514 KTUMSNDMVGZYRA-CDZUIXILSA-N 664.671 6.154 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2coc3ccc(Br)cc3c2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229374 VZEXMLUMCINQNJ-LITSAYRRSA-N 728.464 6.427 5 1 KKBF CCOc1ccc([C@]2(c3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242334 YEUUOLGEDVBZKM-AJCPBJRWSA-N 736.133 7.813 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@H]1C(C)=CC=CC1(C)C 2356693597 KVKOPGJGOPHXFQ-AARKOHAPSA-N 568.886 10.405 5 1 KKBF O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2 13761657 ZXEKESNWSLHQFL-DEOSSOPVSA-N 524.595 5.255 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)C5=C(O)CC[C@H]4[C@@H]3C 14951532 JEGVTUYWVNCLQV-JXFKEZNVSA-N 516.645 8.062 5 1 KKBF biogenic CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(CCC4CCCC4)CC3)cc21 28245361 OZLSPJBUGIWMRK-FMIVXFBMSA-N 530.669 5.595 5 1 KKBF CC[N+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC 49942529 MMXVQYINUWPOGL-UHFFFAOYSA-P 765.096 9.820 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N(C)C3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82148722 FLMRIQJXLPOUFI-UHFFFAOYSA-N 533.629 5.153 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3cccs3)C2)cc1 82185537 MRLXZUPQDPDFMP-DEOSSOPVSA-N 641.709 5.522 5 1 KKBF CCCN1CCC(CNCc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 96938537 ORXVQDVWWYFAIN-UHFFFAOYSA-N 517.552 5.558 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] 150339772 IXACTXFUQMBZJI-MGBGTMOVSA-N 874.511 7.189 5 1 KKBF in-vitro COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625703 WJPRDRIKAUVCAO-RMUZACSGSA-N 716.780 6.174 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 163995364 SWDGGGYZFXQEIS-UHFFFAOYSA-N 658.756 5.289 5 1 KKBF COc1ccc2c3cc[n+]4nc(/C=C/[Si](C(C)C)(C(C)C)C(C)C)c(/C=C/[Si](C(C)C)(C(C)C)C(C)C)cc4c3n(C)c2c1 195305565 WATZUNYUUWUUIA-MGJZZARISA-N 629.074 10.936 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5cc(Br)cc([N+](=O)[O-])c5[nH]4)c3)cc2)c1 586880524 QHIOLILGZOGHIR-UHFFFAOYSA-N 602.353 6.329 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c3cc(Br)ccc3n2)cc1 587000532 BZEXAPFIOQENHU-XFFZJAGNSA-N 572.466 8.206 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587264859 UPYJGOLUNMEWDD-VIFPVBQESA-N 502.243 5.604 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340254 VMNKTSMTHKBVSP-DWACAAAGSA-N 522.529 6.536 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(C)cc3)c2c1 587619473 GDUYWHBFOCMONS-UHFFFAOYSA-N 515.494 5.363 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CCCCC3OCCO3)c(NC(=O)OC(C)(C)C)c2c1 587620900 JGFIZKKXQKNCSD-UHFFFAOYSA-N 590.655 5.318 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1 587745575 HWZDUDWZFFATDA-NPMABZOXSA-N 515.335 5.699 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587745628 IAODBRGJESOLMJ-QUGAMOGWSA-N 525.422 5.447 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1 587855623 NEPYQXGJBFRXRS-UHFFFAOYSA-N 520.760 5.751 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccccc3Oc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587951126 WUMBIQWGDFZMEM-GDNBJRDFSA-N 566.569 7.808 5 1 KKBF COCCCN1CCc2ccc(OC)cc2[C@]12c1ccccc1CC[C@@H]2c1ccc([N+](=O)[O-])c2ccccc12 961325023 OQDMOPIEVBNZBN-LXANVCGNSA-N 522.645 6.625 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](COc2ccccc2[N+](=O)[O-])(c2ccccc2)N1C(=O)c1ccc(Cl)cc1 963006207 INFHBYSLPCKWOG-QVWWMRLHSA-N 582.012 6.204 5 1 KKBF CC(C)(Oc1ccccc1)[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230855 IVXCFGMPKLOGIL-JTSJOTPCSA-N 639.617 6.368 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccccc3[N+](=O)[O-])c2c1 1857754044 ZTVIITXHMFJOKR-SANMLTNESA-N 523.014 5.456 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4080618 WYDXVLNHUORNCI-ZCYQVOJMSA-N 528.392 5.751 5 1 KKBF CCC1=C(C)c2cc3c(CC)c(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)n3C 14880145 YNWHQWMCLCANDI-UHFFFAOYSA-N 580.729 7.658 5 1 KKBF in-vivo CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C=O 27554672 SABGEORRQZALFD-JXFKEZNVSA-N 550.659 6.203 5 1 KKBF CC(=O)Oc1ccc(-c2c3c4cc(OC(C)=O)c(OC(C)=O)cc4oc(=O)c3n3ccc4cc(OC(C)=O)c(OC(C)=O)cc4c23)cc1OC(C)=O 28521447 ZXQDCAVANVCYIN-UHFFFAOYSA-N 709.616 5.571 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCCCCCCCCC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1 28765573 NSHMTBLRMKVOLJ-UHFFFAOYSA-P 636.840 9.675 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C 49932128 DZYFZMCXVUMBKW-UHFFFAOYSA-N 693.118 9.315 5 1 KKBF CCN(CC)CCOc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 53314182 CDVYPLVWRPRTCO-UHFFFAOYSA-N 509.643 6.104 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1 73166992 VQHLGGYSUFMZNH-DWTCRTLWSA-N 518.747 5.782 5 1 KKBF CC(C)OP(=O)(OC(C)C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(P(=O)(OC(C)C)OC(C)C)=NN1c1ccc([N+](=O)[O-])cc1 82181566 CPWAIFJLZBUQRK-UHFFFAOYSA-N 654.554 7.458 5 1 KKBF O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1c1nc(-c2cccc([N+](=O)[O-])c2)cs1 82193399 WDDMGBFMDWJDOW-MHZLTWQESA-N 512.635 6.026 5 1 KKBF N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 84742205 DWPLTKCPMPAYLM-BGBZWTTGSA-N 586.604 6.376 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85560102 AAYOXXRTLLISDA-RCXGQNHQSA-O 839.213 13.469 5 1 KKBF endogenous,in-man O=C(NCc1ccccc1Cl)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105164522 SKMQJGMMENLFDX-UHFFFAOYSA-N 522.392 5.943 5 1 KKBF O=[N+]([O-])c1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169356296 FWQAOOIYXMZHQQ-NXOKFIFOSA-N 857.024 7.513 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238780781 SNOVSGZMGUVMSP-JEAROSLPSA-N 652.748 6.898 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc12 586943883 BEUMXORIOBKWSX-UHFFFAOYSA-N 613.877 6.825 5 1 KKBF COC(=O)c1ccc(Oc2ccc3nc(-c4ccccc4NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)[nH]c3c2)cc1 586948307 GSWBOXFQPIZAEM-UHFFFAOYSA-N 558.572 5.826 5 1 KKBF Cc1c(C(=O)Nc2cccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)c2)cccc1[N+](=O)[O-] 586987239 LNCCMXQBUNOVTH-UHFFFAOYSA-N 501.498 6.288 5 1 KKBF CC(C)CCOc1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587055348 OXKBFAYBJNGJSQ-OAQYLSRUSA-N 537.842 6.439 5 1 KKBF CCS(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172861 NRTPFGBWDVSHMJ-UHFFFAOYSA-N 772.834 7.790 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587335906 MVRSQKNQXOTRDG-NYDCQLBNSA-N 549.558 6.295 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545357 OYPPEAUSSNKGHR-QPPBQGQZSA-N 518.305 5.418 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4nc([N+](=O)[O-])cc4C)cc3)c(=O)c3ccccc23)c(O)c1 587663381 BYOJDZPTYBJQGG-UHFFFAOYSA-N 608.699 6.326 5 1 KKBF O=C(O)c1cc2[nH]c(COC/C=C\c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587780631 FCLKTAYNLFLFQA-DAXSKMNVSA-N 518.525 6.075 5 1 KKBF CN1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3ccc(Cl)cc3)cc2)CC1 653874650 YONQDRYZSFWPNK-UHFFFAOYSA-N 503.990 5.255 5 1 KKBF Cc1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 963089301 XCWGEEIPBUDAKW-KAFYBFJGSA-N 797.757 8.547 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCN(c3ccccc3Br)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242174 WTGGGNSJAOIABN-GVYVVWIYSA-N 715.513 6.337 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5CC[C@H](OP(=O)(O)O)CC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772624589 XTHSMUGAWMQKFE-XXVZRKBMSA-N 963.447 8.820 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356863567 VGYBPNLGYKXQFA-DAFOLWLISA-N 799.113 12.647 5 1 KKBF COc1cccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 2480047 ZQIURWCWWBCTOZ-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccccc1F 4274988 CIXWAWVRHSOVGS-RPBOFIJWSA-N 501.555 5.124 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85560950 BVNCECIWLNSIHB-NYVXWPRKSA-O 863.235 13.801 5 1 KKBF endogenous,in-man O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccccc1 103212711 MGOZXBJLXBSOJH-MUUNZHRXSA-N 537.579 6.567 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@H]1C2(C)C 105190633 AMXYDBFQCDIQBT-POWYHZRHSA-N 511.651 7.325 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105198123 MUYZQZIMVVWCGF-POWYHZRHSA-N 511.651 7.325 5 1 KKBF O=c1c2cc3cc(CCN4CCCCC4)c4cc5c(=O)n(CCN6CCCCC6)c(=O)c6cc7cc(CCN8CCCCC8)c8cc(c(=O)n1CCN1CCCCC1)c2c1c3c4c(c65)c7c81 150570129 MUAMZVSLBFOTLH-UHFFFAOYSA-N 883.150 8.174 5 1 KKBF CC1(C)CC[C@]2(CC(=O)N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 150613901 OULNIKZBAYUULR-MQMCOEHGSA-N 662.912 8.259 5 1 KKBF COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)c(OC2Cc3ccccc3C2)c1 299852081 NAILPQQTSWZMQW-UHFFFAOYSA-N 538.556 5.759 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(Cc3sc(-c4ccc(Cl)cc4)nc3-c3ccccc3)[nH]c12 587011593 LPHWBLGBZBGKIO-UHFFFAOYSA-N 525.815 7.268 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587579393 ZICCIGQFWQJPFP-SVXHESJVSA-N 675.606 6.483 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)C)c(-c3ccccc3Br)c2c1 587619884 VKVDQPOTCJWOMD-UHFFFAOYSA-N 544.427 6.438 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587745942 IMUXUOURAZFLML-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)N1 587751195 LDMZFZVWTUDFIX-ZZWBGSCTSA-N 567.411 5.838 5 1 KKBF CCc1ccccc1NC(=O)C[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962622452 CBTANYIZOYZEIX-BFGHFXMOSA-N 546.671 6.177 5 1 KKBF CC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(O)ccc2C[C@@H](C(=O)OC)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369644 XPWNHWZMHKSZSS-VBTAUBHQSA-N 613.066 6.956 5 1 KKBF C[C@@]1(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963446377 KCHXOLJHUMLHDS-JTSJOTPCSA-N 538.604 5.482 5 1 KKBF COc1ccc2c(c1OC)[C@]1(CCCC[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808845 UCFRFVAJMHDQRC-JPQMRUPTSA-N 588.060 6.567 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5C[C@H]6C[C@@H]5[C@@H](O)[C@@H]6O)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772621319 ABNDWSBVTMQGRD-VODXBNKESA-N 896.467 7.315 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857571445 OETUSWSZIZEQOB-VHEBQXMUSA-N 613.751 7.315 5 1 KKBF CCCCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857619736 BHLLOPHZQSQBAP-LBGGBARHSA-N 735.926 8.497 5 1 KKBF CC(C=CC=C(C)C=Cc1c(C)ccc(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356610358 ZCIHMQAPACOQHT-UHFFFAOYSA-N 528.824 11.718 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 2481842 NQVDJEUCCDUESZ-UHFFFAOYSA-N 519.941 5.834 5 1 KKBF CC(C)C[C@H](NC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1)Cc1ccccc1)C(=O)Nc1ccccc1 5837627 GOCMQBVTHPTLRD-GJZUVCINSA-N 505.640 5.715 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 27202622 IEWMHZPNNRJVRZ-VWLOTQADSA-O 525.632 6.544 5 1 KKBF C[C@@H](NC(=O)CCCCCCCCCCCCCCC[n+]1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1 29132374 YMNCSLVJXVUHMP-VIZCGCQYSA-O 512.715 6.582 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 95558978 AXRIMNKUKIINDK-PUSMEKGDSA-N 556.704 6.190 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104952723 HBWKTFQRHHHUFN-NRFANRHFSA-N 570.549 5.274 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164874 CNYPHFPPJVQURM-UHFFFAOYSA-N 569.662 5.799 5 1 KKBF O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON(c5ccccc5)[C@H](c5ccc([N+](=O)[O-])cc5)[C@H]4C3=O)cc2)cc1 150606519 DDPOQCPGGSSIPN-PYXABJJBSA-N 842.821 7.196 5 1 KKBF COc1cccc(CNC(=O)[C@H](CCCCNC(=O)OCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC 163561770 UYUPYFWNJGJAKN-VWLOTQADSA-N 661.737 5.247 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccnc(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165237846 WDPVSEJKWJCOFH-UHFFFAOYSA-N 913.542 7.978 5 1 KKBF CC(C)=CCC[C@H](c1nc2cccc([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586904471 UKCRUBRSUOYULB-CDMDONCRSA-N 573.822 9.411 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1 587324983 BHWKZLWUVKFMCF-PXJZQJOASA-N 517.940 7.012 5 1 KKBF CCOC(=O)Cc1c(CC2(O)[C@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C(Cl)(Cl)[C@@]6(Cl)[C@](Cl)([C@@]2(Cl)[C@@]46Cl)[C@]35Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618880 XYJHLUVMGASJJJ-WEQMXDIBSA-N 938.108 7.327 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3cccc(F)c3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587660275 BALDUVQTJHHFQF-UHFFFAOYSA-N 504.562 6.212 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587691952 IYZTWHPBTNIHFV-OYLFLEFRSA-N 503.799 6.593 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717366 WWJVTLGWHBNKEL-VERVWZFWSA-N 541.364 7.290 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc(C(C)(C)C)cc3)c([N+](=O)[O-])c2)N1 587747824 QHYMNWFKZHIQFR-ODCWNRFASA-N 513.407 7.210 5 1 KKBF CC[C@@H](C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O 936069873 PDOUICUKTQRPHO-YYMNLSFLSA-N 819.177 11.530 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2cccnc2[C@H](c2c(Br)cccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 962471311 DALWBZHQSCQGKW-NAKRPHOHSA-N 600.425 6.102 5 1 KKBF O=C(O)C[C@@H]1CCc2occc2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963216686 CCTIGZGMSADOJB-MARTVVDZSA-N 669.599 5.343 5 1 KKBF CCOC(=O)CCCCC[C@@]1(c2ccc(Cl)cc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221011 JMZFXKZYKAJTFQ-GUFBGCBBSA-N 788.206 7.888 5 1 KKBF CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221294 XFPOWCSIKQAICM-NBZVVWIMSA-N 710.696 6.776 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c(=O)c43)c2)[nH]1)C(C)C 1857540561 DUOQYSIUCQOGJM-XAHXWSECSA-N 830.943 6.968 5 1 KKBF CC1(C)CC[C@@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@@]3(C)C(=CC[C@H]4[C@]5(C)C[C@H](O)[C@@H](O)C(C)(C)[C@H]5CC[C@@]43C)[C@H]2C1 1857627157 RVDCVHDWRJLXKM-UPNXWNMKSA-N 607.832 7.771 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](C)C[C@]2(C)O1 2356286240 CLGFMDWNSYMFRK-GCAGDUMXSA-N 598.912 9.994 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 150384628 NCJYBWWRBAAWQA-CRCOQUFZSA-N 859.037 7.724 5 3 KKBF N[C@@H](Cc1ccc(NC(=O)Nc2ccc(/N=c3\c4ccccc4[nH]c4cc([N+](=O)[O-])ccc34)cc2)cc1)C(=O)O 26846466 JRVLBQYHJBYXTO-DEOSSOPVSA-N 536.548 5.060 5 1 KKBF Cc1onc(-c2c3ccccc3c(Br)c3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCN(C)C)n(C)c1 42852582 VTCPADQMHYGBFO-UHFFFAOYSA-N 588.506 5.991 5 1 KKBF COc1cc2c3c(c(-c4c5c6c(cc(OC)c(OC)c6c6ccccc46)CCN5C)c4ccccc4c3c1OC)NCC2 85977085 OZRPTHFYXIEDGN-UHFFFAOYSA-N 570.689 7.961 5 1 KKBF COc1ccc2[nH]c3c(CN)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(CN)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95540017 JUWLRLLRDIKKFA-UHFFFAOYSA-P 777.030 6.896 5 1 KKBF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@H]1c1ccco1 150583932 AUFKHTXWCJYMTH-NSROOHRNSA-N 665.494 5.001 5 1 KKBF O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc([N+](=O)[O-])c(OCC2CC2)c1 150603073 ACPLWVLQDOXSMT-VWLOTQADSA-N 639.435 6.855 5 1 KKBF c1cc2cc3c4c5c(cc6ccc7cc8cc9c%10c8c8c7c6c5c8c5c%10c(c1[C@@H]9N1CCOCCOCCOCCOCCOCC1)c2c45)C3 150632486 WUKRAMDLHBROAJ-SJARJILFSA-N 657.766 8.398 5 1 KKBF Cc1cc(OCCCCCCCCCCCC[N+](C)(C)Cc2ccc(Br)o2)c(C(C)C)cc1Cl 169318991 AIKWFPINVWZWIA-UHFFFAOYSA-N 556.049 9.684 5 1 KKBF CCc1c(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(C(C)C)c(O)c8c(c1O)c2c(c34)c(c65)c78 238746122 XBZCQNGTONRUSE-UHFFFAOYSA-N 578.529 5.561 5 1 KKBF C[N@+]1(CCCCCCCCCCCCCCCC[N@+]2(C)CCC[C@H]2COc2ccc(C(F)(F)F)cc2)CCC[C@H]1COc1ccc(C(F)(F)F)cc1 253661115 ZWHOLXWBHSYBNV-WMERPSHPSA-N 742.974 11.861 5 1 KKBF COc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 253731872 CECAKDDCVJSYQL-DJTPZIKESA-N 887.134 7.731 5 1 KKBF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254092426 IBSRUZNQVVJFNR-ZGCWTVNUSA-N 533.668 5.848 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 261497994 QWVMSYBGKWZIIE-NQYPVKDGSA-N 552.887 11.673 5 1 KKBF endogenous,in-man O=S(=O)(NCc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1)c1ccc(Oc2ccccc2Cl)cc1 586943922 CEBSTSHJDPBZCP-UHFFFAOYSA-N 592.080 7.251 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)[C@H]1c1ccc(F)cc1 587326820 NDHSMEQODNDZTO-BDYUSTAISA-N 524.331 7.049 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(F)cc3Br)c2c1 587619486 GYADDAUENVLFDX-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587747157 MRVXKRLCUZLZEI-BZQUYTCOSA-N 529.362 5.174 5 1 KKBF CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccc(C(=O)O[C@@H](C)Cn2c([N+](=O)[O-])cnc2C)cc1 653791407 UWERUQQBFCQSFI-NPMXOYFQSA-N 543.502 5.062 5 1 KKBF Cc1c(OCC(=O)N2[C@@H](C)CCC[C@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3oc12 653840633 OIFGQRIJDDVOFC-YSFYHYPLSA-N 548.680 5.591 5 1 KKBF CC(=O)c1ccc2c(c1)[C@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc31)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962634711 WRSXRGXMXSFWSO-HVNZXBJASA-N 606.031 5.488 5 1 KKBF Cc1ccccc1[C@@]1(c2ccccc2CN2CC=CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213830 HOTGVZFYJGBUIZ-HQLCZOSHSA-N 752.780 7.441 5 1 KKBF NCC1C[C@@H]2CC[C@H](C1)C21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228479 SBWJOPMPMAEYJD-DFHMSSHWSA-N 628.638 5.059 5 1 KKBF COc1cccc2c1[C@@]1(CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230868 JEBVMDIPZSTMOW-JKFCTSDTSA-N 637.601 5.667 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]1CC[C@@H]2[C@H](CN5C[C@H](C)CC[C@@H]5[C@]2(C)O)[C@@H]1C[C@@H]34 2356814611 CJQLJGLXBVOABK-MOZUOWFYSA-N 772.171 10.746 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)C6=CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]3C 2356830009 JCXQFRPDDOJVIT-JOLFTHPBSA-N 797.053 11.864 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 775250 VZQQAGHWPBHWIR-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC2CCCC2)cc1OCc1ccccc1 776359 NZZHTJCOANMNLK-UHFFFAOYSA-N 557.559 5.906 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@H](C(C)(C)O)CC[C@@]1(C)O 85930281 VDFVQEJGOSCZNZ-VGMDOORASA-N 570.902 10.793 5 1 KKBF endogenous,in-man CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cc(Cl)c(Oc5ccc([N+](=O)[O-])cc5Cl)c(Cl)c4)C(=O)O)cc3)cccc12 96179304 ZSHVTNAEKNXCDI-NDEPHWFRSA-N 795.075 7.308 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)CCC1 100773746 CMOLUFWHADIFGS-LPCIUZQFSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165397862 BDKQYNYDZZQMFN-UHFFFAOYSA-N 955.550 9.588 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 169692201 MFGFAKSTFYWAKE-CQTOTRCISA-N 609.723 6.232 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255208600 DYUUPIKEWLHQGQ-ACOZBKSKSA-N 584.885 9.615 5 1 KKBF COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-] 299821555 KTFMGSFLXBDJDF-UHFFFAOYSA-N 500.918 5.529 5 1 KKBF CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@@H]1[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)CC)[C@@H]4CC[C@@]3(C=C2C(C)C)[C@@H]1C(=O)OC[C@H](O)C[N+](CC)(CC)CC 299839658 SWDNMCZTBOWFIO-YCGWPWLISA-N 893.325 6.386 5 1 KKBF O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1c(Cl)cc(-c3ccc(OC(F)(F)F)cc3)cc1Cl)C2 473131264 NMELJJFKXALDQI-AWEZNQCLSA-N 504.248 5.642 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587181142 UIJIGHQPWRATJN-DEOSSOPVSA-N 949.106 9.028 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2-c2cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587484046 RIHFFXMTSXIAER-WBVITSLISA-N 664.713 9.800 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587747163 MRVXKRLCUZLZEI-ODCWNRFASA-N 529.362 5.174 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@](c3cc4ccccc4c4ccccc34)(C(F)(F)F)N12 962665125 KTQCIWCYEWBXKW-VMPREFPWSA-N 500.520 6.446 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(=O)c1ccc(Cl)cc1 963032684 XIVSMHPTSZFOFZ-JOMNFKBKSA-N 620.876 7.480 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963074163 LTOLFAFDDXZGCZ-JPCITIMXSA-N 872.223 8.995 5 1 KKBF Cc1cc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1 963092618 VURLPZZYISDTRY-HEVIKAOCSA-N 554.646 7.296 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3ccc4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc1c3c84)c5c76)N(C(=O)c1ccccc1N)CC2 963142877 QIIXFISRLVLLKE-NLXJDERGSA-N 738.843 10.412 5 1 KKBF CSc1ccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)c1 963221120 WJISDJXLMZTIPM-VCTRWQRLSA-N 676.103 7.108 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857537366 RRPONGIFXUMNSO-UHFFFAOYSA-N 570.598 5.397 5 1 KKBF CCC=CCC=CCC=CCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=C[C@@H](O)CC2(C)C)C(C)(C)C1 2356366112 AIKZGXVWTMBRDR-UIUHLKSFSA-N 759.172 14.593 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356401379 BISHVLROUFQUDS-UHFFFAOYSA-N 572.962 13.235 5 1 KKBF CC1=C[C@@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 2356475313 XYRCPMXSIHHGSO-BMBVOOAPSA-N 620.610 6.983 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(F)cc1 4153280 CORWJDNBFUHQIH-UKILVPOCSA-N 511.937 5.237 5 1 KKBF O=C(c1sc2ccccc2c1Cl)n1nc(-c2ccc([N+](=O)[O-])s2)cc1-c1ccc(Cl)cc1 49050874 NBIZWPIOTIYATB-UHFFFAOYSA-N 500.388 7.397 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82214884 RUESLTXXBRMRKU-PMACEKPBSA-N 533.629 5.232 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ncc(-c3ccccc3)s2)c1 82219616 KWQLFXHCZQUITB-UHFFFAOYSA-N 509.547 6.183 5 1 KKBF N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 84742208 WVHFHFQUVFGDPV-SSRTYMPSSA-N 635.076 6.900 5 1 KKBF O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Br)cc1 96929733 NXNFSMGZKNWGHP-FQEVSTJZSA-N 551.328 5.960 5 1 KKBF CC[N+]1(C/C2=C\CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 100241830 VQHKDCUXFKNNMT-WNFQYIGGSA-O 528.544 7.627 5 1 KKBF CCCC/C=C/C=C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C=C\CCCC 150562306 GQJQPGHLMIZLHW-ZUCHIBDTSA-O 779.073 11.460 5 1 KKBF C[C@@H](Oc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1O[C@H](C)C(=O)O)Sc1cc(C(C)(C)C)cc(c1O)S2)C(=O)O 150574425 WCANSSIQRDCDQV-DNQXCXABSA-N 865.214 12.910 5 1 KKBF CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cnc(N)c(Cl)c3)c2)CC1 165352973 BJPBRFVPMQIASB-UHFFFAOYSA-N 933.916 7.558 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@H](C)O)C(C=O)=C1CC(C)C 238751860 XHHHZSVUTAZOHH-HARLFGEKSA-N 636.793 7.282 5 1 KKBF O=C(Nc1ccc(I)cc1)Nc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1 261179178 VPGPUDHSOLPRCK-UHFFFAOYSA-N 534.291 5.073 5 1 KKBF Cc1oc2c(c1-c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)C(=O)CCC2 586904404 VFQVSVJTNGMCHH-UHFFFAOYSA-N 520.497 5.932 5 1 KKBF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586965401 PQZVBGYFCZOMNC-UHFFFAOYSA-N 607.652 5.302 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ncsc3-c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587028359 UAISHSDHZOEEFZ-UHFFFAOYSA-N 531.549 6.635 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587224326 RNXXXHFBHLYEGA-XIFFEERXSA-N 547.618 7.287 5 1 KKBF Nc1c([C@]2(c3ccc(Br)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587322908 IOEKYTFMQWGAPW-ABYGYWHVSA-N 589.373 6.833 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c1)CC2=O 587473378 SXHUKEYDPYRQBE-MHZLTWQESA-N 516.550 5.988 5 1 KKBF COc1ccc2c(c1OC)[C@](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)(c1c[nH]c3ccccc13)N(C)[C@@H](C)C2 962633596 PLPFTHRCASCGSQ-OLRZCDJHSA-N 535.000 5.505 5 1 KKBF COc1ccc(NC(=O)C[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 963227719 DRDAALDQDUIGCT-CZZIKKGSSA-N 712.668 5.730 5 1 KKBF CC[N+](C)(CC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)C[N+](C)(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772626051 PNDOPDNJHUUPBA-URLMMPGGSA-O 698.942 6.130 5 1 KKBF CC(=O)N1N=C(Cn2cc(-c3nn(-c4ccncc4)cc3-c3nnnn3-c3ccc(C(F)(F)F)cc3)c3cc(Cl)ccc32)O[C@]1(C)c1ccc([N+](=O)[O-])cc1 1857550229 MKQNQBUBQUXJEN-PGUFJCEWSA-N 768.116 7.177 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N(CCC(=O)O)CCC(=O)O)[C@@H]4C)c(C)c3[C@@H](C)OC 1857650708 DYTQFAGPHLQBHA-ZWSUVBHBSA-N 709.844 7.164 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3c(Cl)cccc3Cl)c2c1 1857757788 UKUVUPXJQXPKNZ-SANMLTNESA-N 546.907 6.855 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356735500 DHNSFMNURMJEQV-PKAQJJHASA-N 893.168 6.196 5 1 KKBF Cc1cc(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)c2ccccc2)cc1Cl 15935121 TYHCIJKGSLTRDR-UHFFFAOYSA-N 510.934 6.301 5 3 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2479939 VORGFDZDQXWETR-UHFFFAOYSA-N 545.401 5.613 5 1 KKBF CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCN)N1 26727268 LWIMUFCQSSEBRN-UUWRZZSWSA-N 650.824 5.012 5 1 KKBF Fc1cnccc1-c1c2nc(c(-c3ccncc3F)c3ccc([nH]3)c(-c3ccncc3F)c3ccc([nH]3)c(-c3ccncc3F)c3nc1C=C3)C=C2 29226158 GVWCWSJALRIODO-UHFFFAOYSA-N 690.664 9.460 5 1 KKBF CCN1CCN(C[C@@H]2S[C@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82165109 QYWINVBBKSLXRA-AFPLUKJUSA-N 736.859 5.018 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85556915 FMCBOMUXXLDCEC-NEBVRQHBSA-O 753.035 10.904 5 1 KKBF endogenous,in-man COc1ccc([C@@H]2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 103212701 XONPRZOXYWYNLW-LJAQVGFWSA-N 567.605 6.576 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4OC)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198875 XBIAAVDTKRDPMR-UHFFFAOYSA-N 555.616 6.480 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccc(C)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105199098 NHRQNOWHUWUOBO-UHFFFAOYSA-N 553.644 6.823 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 163914183 BJNYHDRKKMLRJA-UHFFFAOYSA-N 768.956 7.875 5 1 KKBF COCCOCCOCC[N+]1(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@@H]68 169346841 BYEHDDBDJURXQN-YAISMDGKSA-N 930.998 14.446 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 198268043 ZAYHYNGKERKFHJ-HAPOHVFISA-N 570.902 10.771 5 1 KKBF CC(=O)Nc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCN(C4CCOCC4)CC3)c([N+](=O)[O-])c2)c1 218541313 NTXOQAYKELGUPU-UHFFFAOYSA-N 954.591 8.959 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 257565360 VIOJJXRZEGPFSJ-SOFIEFCJSA-N 618.899 7.924 5 1 KKBF endogenous,in-man O=C(Oc1ccc(Br)cc1C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc([N+](=O)[O-])cc1 299855021 AVNUAKYTWBUWSW-UHFFFAOYSA-N 509.234 5.848 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053837 DWWBIPQUZNTATP-JWQCQUIFSA-N 566.401 6.958 5 1 KKBF O=c1c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587111618 PPQUXISBOJKFBR-UHFFFAOYSA-N 527.337 5.294 5 1 KKBF Cc1ccc(/C=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1F 587146715 UAMNISLKAJZFDW-RUDMXATFSA-N 506.489 6.463 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccc(I)c(I)c3)[nH]c12 587178369 AIDWGXJBECBRDL-UHFFFAOYSA-N 569.922 5.110 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c2cc1[N+](=O)[O-] 587185937 PKNUTRKOJPFJMS-UHFFFAOYSA-N 599.750 5.105 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587244809 MFJQFIWINLUCND-UHFFFAOYSA-N 547.618 7.611 5 1 KKBF CN(C)c1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587332251 FRLLYPFCIZEXSE-BHBYDHKZSA-N 542.519 5.506 5 1 KKBF CCC(=O)[C@@H]1C(=O)CC[C@@H](c2cccc(Oc3ccccc3)c2)[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240642 RJIQFGCXOUUTJJ-LWJXCMETSA-N 811.800 8.199 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@]2(c3ccccc3-c3ccc([N+](=O)[O-])cc32)N1C(C)=O 963315542 CJVLRLHKQUVKJR-CXUZTKPISA-N 778.796 5.670 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@]2(C(Cl)=C3Oc4cc([N+](=O)[O-])ccc4N=C3c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963363034 BLNIOBBRWKYRPL-GVICWXJLSA-N 726.141 7.870 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@@]2(C1)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963816438 AVBUAGLNWNNNPK-XVODIUIHSA-N 646.773 7.112 5 1 KKBF CSc1ccc(/C=C/c2ccc3c(NCCN4CCN(C)CC4)c4oc5ccccc5c4nc3c2)cc1 1857760902 WIKGZOBJZIVQHM-BQYQJAHWSA-N 508.691 6.686 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@]1(C)O 2356705761 CSPFTKVVQSYLRS-HGZKHRQNSA-N 602.900 8.558 5 1 KKBF CCN(CC)CCn1nc2c3ccc(OC)cc3sc3c(NC(=O)CNC(=O)OC(C)(C)C)ccc1c32 29331201 IFPGGVLFYBSQBF-UHFFFAOYSA-N 525.675 5.218 5 1 KKBF CCCN(CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@@H](C)[C@H]1CC=C(C)CC1 66251577 GWSZOVRIINKFTA-PXJZQJOASA-N 546.756 8.178 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)C1 82135299 GUNMOYQCSQJLKN-MSOLQXFVSA-N 503.559 5.043 5 1 KKBF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC(C[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-] 95537998 OATDOQKMYUXABX-JMNIVUANSA-N 793.962 6.769 5 1 KKBF O=c1c2ccc3c4ccc5c(=O)n(CCOCCN6CCCCC6)c(=O)c6cc(N7CCCCC7)c(c7ccc(c(=O)n1CCOCCN1CCCCC1)c2c37)c4c56 95547365 KGZRBXCLONSIDZ-UHFFFAOYSA-N 783.970 5.958 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCC(C)(C)CO)c([N+](=O)[O-])cc1OC 104324962 OVYBTNFSULVVPN-UHFFFAOYSA-N 591.617 5.270 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)c([123I])c(O)c6c(=O)c7c(O)cc(C(=O)O)c8c1c2c(c34)c(c78)c65 150616863 YXSJEOOVALKIHZ-ZIOFQCKGSA-N 656.330 5.075 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 261186301 XNLNOPNZZFRERA-CISUSADGSA-N 867.150 10.003 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@](C)(O)/C5=C\CO)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 299845696 PEXQSWAYFRZJIX-HPGWPXPTSA-N 596.684 5.671 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586973638 PYAJXIRKUMFOQQ-UHFFFAOYSA-N 517.032 6.340 5 1 KKBF O=C1c2ccccc2-c2cc(Cc3c([N+](=O)[O-])ccc(OCc4ccccc4)c3F)nc3ccc(O)c1c23 586986982 RXGWFUGHGCVOMY-UHFFFAOYSA-N 506.489 6.369 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)ncc4[nH]3)c-2cc1F 587172874 OGPXGEGYUPSUMH-UHFFFAOYSA-N 760.599 8.154 5 1 KKBF CCCc1c(-c2ccc(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619103 ZOGSWNIAUJATPH-UHFFFAOYSA-N 534.421 6.812 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccccc3OC)c2c1 587619521 JEBGKYVZFCJAGU-UHFFFAOYSA-N 531.493 5.063 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccc(C)c3C)c2c1 587621056 MTURHLIQFKZLFJ-UHFFFAOYSA-N 508.556 5.063 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])c(C)c3)c(=O)c3ccccc23)c(O)c1 587663608 MOKFEUYUBXFJOP-QFIPXVFZSA-N 572.662 6.500 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587718484 ZLLMIGFJVDSDMP-IPQOISQHSA-N 525.296 6.931 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587745625 IAODBRGJESOLMJ-QLXKLKPCSA-N 525.422 5.447 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@]2(c3ccccc3CC[C@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044303 VLKVJYFBVVOIMX-QYZCAEIXSA-N 725.119 8.900 5 1 KKBF C[C@]1(c2ccc(-c3ccccc3N)s2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219958 UWDWCONPVXSQAJ-GOOPYHEFSA-N 692.706 7.043 5 1 KKBF NCc1ccc(COc2cccc3c2CC[C@@]32c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229313 UMDNBZQRJTVRDL-GVICWXJLSA-N 742.741 6.697 5 1 KKBF O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)cc1 1772632265 YGGAWSXVWPASJH-UHFFFAOYSA-N 519.352 6.866 5 1 KKBF CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C 1857607557 JOVREGHNFSDTIT-UTMVYCTFSA-N 931.130 7.663 5 1 KKBF O=C(NCc1cccc(F)c1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857770115 FRTKTKKVYVECLK-NDEPHWFRSA-N 541.604 6.434 5 1 KKBF C[C@@H]1O[C@@H](C)[C@H]2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(O)c9c(=O)c1c2c(c3c47)c98)O[C@H]6[C@@H](C)O[C@H]5C 2356413259 UJICTSSJDKBRQI-MUBQAGFZSA-N 510.498 5.133 5 1 KKBF COc1ccc2nc(C)cc(N(c3ccc(Br)cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1 1507895 SFRLYBMOORKIPX-UHFFFAOYSA-N 528.384 5.750 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563198 IXCPFUCBWFSDRF-QCLIFDILSA-O 885.241 13.909 5 1 KKBF endogenous,in-man COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 96903035 KBLLRNIJLKWMFD-OIDHKYIRSA-N 802.837 8.189 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100255851 SZCBXWMUOPQSOX-DGPYIUKNSA-N 600.884 8.970 5 1 KKBF endogenous,in-man COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C 169356901 DUFFMFJEPLNQJS-HNVNSQIHSA-N 732.779 5.874 5 1 KKBF COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC[C@@]3(O)C[C@@]45CC[C@H]6C(C)(C)CCC[C@@]6(C)[C@@H]4CC[C@@H]3C5)cc3c(c12)OCO3 238781907 KJRNIPCHVAAIKZ-YUXYVBKVSA-N 629.750 7.959 5 1 KKBF O=C(O)CCC(=O)O[C@@H]1CC[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@]53C1 299811881 CEOMXEPULQWMQZ-BNRBFGEHSA-N 894.856 16.317 5 1 KKBF O=C(O)c1cc2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587073832 LZINBPTXRLUENN-UHFFFAOYSA-N 536.971 6.968 5 1 KKBF COc1cc(N)c(I)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587178589 GDDJXPLXEPUNBR-UHFFFAOYSA-N 619.371 5.707 5 1 KKBF CNc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330207 FYTFBELBZCBORX-IAPPQJPRSA-N 502.473 5.923 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@]3(CCS(=O)(=O)c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 963038424 SNNFDPAVPTYSJK-HHHXNRCGSA-N 538.025 5.058 5 1 KKBF Nc1ccc2c(c1)[C@@]1(C=CO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228906 FLBBTBFIJAUOFC-UBOZLPQGSA-N 636.573 5.201 5 1 KKBF COc1ccc([C@@H](c2c(N)nc(SCC(C)=O)nc2O)c2c(N)nc(SC[C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc2O)cc1 963228999 GJOHSVJKCPVRDV-SCBQOBSCSA-N 992.018 6.502 5 1 KKBF COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1COc1ccc(NC(C)=O)cc1 963231024 JRNNWTYPASCTND-UNVMMQEESA-N 774.739 7.104 5 1 KKBF O=C(Cn1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21)Nc1ccccc1 963234039 LOCJOOHQSOKUOW-UNVMMQEESA-N 753.724 7.152 5 1 KKBF Cc1cccc([C@@]2(c3ccccc3CN3CCSCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963241525 VNPDUCZFKWIMMR-IREXDZEMSA-N 800.890 7.927 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccc(C)cc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1772628652 FSGLXWJBJUODHC-RHNUXINZSA-N 786.904 6.348 5 1 KKBF O=C(NS(=O)(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)=NN(c2ccccc2)[C@H]1c1ccccc1)c1ccc(Cl)s1 1857764675 QKQQGFLLRGWCCE-DQEYMECFSA-N 567.048 5.404 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@]1(C)O 2356413485 YIOITWWNPDVREV-PHRROSLJSA-N 602.900 8.569 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356428816 YSNDIOZFQNZVGY-CRKOEVGVSA-N 705.124 14.044 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356510530 CDQSVJNQVDTHSI-ZYFBVDIJSA-N 600.884 8.729 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356620953 JVPASJUYZJKFHY-ZQWQDMLBSA-N 600.884 8.489 5 1 KKBF COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC 26493131 SWERTPRNJWVXQO-UHFFFAOYSA-N 579.697 6.469 5 1 KKBF CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cc(O)cc(O)c1)CC4(C)C)cc3-c1cc(O)cc(O)c1 49784905 QQSQMSDZLRJULX-UHFFFAOYSA-N 586.692 7.512 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)c([N+](=O)[O-])c1 72118988 PHESLMGPFUTOIG-UHFFFAOYSA-N 702.671 7.192 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163842 OOWKPGJKURLMGR-UHFFFAOYSA-N 525.531 7.379 5 1 KKBF Ic1ccc(CCCN2CCC(COc3nc4ccccc4c4ccccc34)CC2)cc1 95576504 FIYNONZIAJOWEK-UHFFFAOYSA-N 536.457 6.716 5 1 KKBF CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1 96300121 ZHDCPRILKVGHGM-UHFFFAOYSA-N 745.144 6.770 5 1 KKBF Oc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccc(O)cc21 96905079 KZHACBUVWUMJLE-UHFFFAOYSA-N 546.550 6.280 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)C(=O)C2(C)C)C(C)(C)CCC1 238748821 TXBQIGALNSSQPS-MMVMYLSVSA-N 566.870 10.756 5 1 KKBF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 253676387 DRYDFCTXPZWATR-GOSSVWMOSA-N 790.409 9.654 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299866792 PJPPKIZWEIJLRB-QNGWXLTQSA-N 772.957 10.301 5 1 KKBF CCOC(=O)c1cc(Br)c2[nH]c([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)nc2c1 587057513 YAQKBCBYIUNZKY-QGZVFWFLSA-N 523.771 5.191 5 1 KKBF Cc1ccc(Oc2c([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745252 HBKYLOWGEOGHTC-MQNRADLISA-N 524.390 6.712 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1[N+](=O)[O-] 587749414 XWTAPGWJZCCNBM-HWRSSNJWSA-N 529.362 5.522 5 1 KKBF CCOC(=O)CCC[C@]1(c2ccc(C)c(C)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215898 NVBINPNRLHHDTL-GSSDHLSPSA-N 723.735 7.063 5 1 KKBF COc1ccc2c(c1OC)[C@@](CCCCC(=O)O)(c1cc3ccccc3c3ccccc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963727488 DIPUYOWIEHAWFU-RRHRGVEJSA-N 640.736 7.648 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(Br)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Cl)ccc6n2c5c31)C(=O)NC4 1857585109 PZWHFNNWRYYDOT-LIGDEFGWSA-N 778.132 9.292 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356677642 HDJYITIIMLFASR-BAEGBANDSA-N 552.887 11.433 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154077 ZFKJCCCMUIGKIM-AHKZPQOWSA-N 588.444 5.768 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccncc3)c21 28525377 ZAVSRGDMBMGYKZ-UHFFFAOYSA-N 619.748 5.943 5 1 KKBF CN(C[C@@](C)(CCN1CC[C@@H]2[C@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 38152413 IEDCJTYQQDVHAW-WQLKBYKJSA-N 604.773 5.076 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 49783624 MIJWCYKANKKZTR-GDLZYMKVSA-N 526.589 5.768 5 1 KKBF COc1ccc(/C=C(/C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-] 95538096 DZZKEKQTCPGPCE-ASUSNCLUSA-N 784.771 5.717 5 1 KKBF COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)O)nc23)cc1OC 95547896 SPKWYHYWJKTONC-FGZHOGPDSA-N 772.820 5.428 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)C(=O)[C@]1(C)CC 95610601 IXGNGDYGINJNLD-JMSSUCPYSA-N 794.006 8.374 5 1 KKBF CCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1 103169393 GJNCCIYTXLBJDU-NPWCAHBGSA-N 532.574 5.775 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4CCCC[C@@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190493 BEVZZUVXDRNOMP-SBUREZEXSA-N 531.638 6.850 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]cc(CCN)c5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165193148 LRDOTWSAZKSOOL-UHFFFAOYSA-N 910.538 8.766 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6[C@H]([C@H]5C7=C%10[C@]5(C[N+](C)(C)C[C@]8%115)[C@H]9[C@@H]%15%12)[C@@]43C1)[C@@H]%17[C@@H]2%20 169346513 SWOPXYYGQCBEHG-FVNRVGGBSA-N 870.970 13.462 5 1 KKBF O=C(O)CCNC12c3c4c5c6c7c=4c4c8c9c(c%10c%11c%12c%13c=%10c1c1c3c3c5c5c%10c6c6c%14c7c8c7c8c9c%11c9c%11c%12c%12c%15c%13c1c1c3c5c3c(c1%15)c1c%12c%11c5c(c89)c(c7%14)c7c6c%10c3c1c75)C42 299806868 ZWAPBSRCJDYRMW-UHFFFAOYSA-N 809.754 15.305 5 1 KKBF NC(=O)c1cc(N2CCC(c3nc4cccc(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)c4[nH]3)CC2)ccc1[N+](=O)[O-] 587263000 KBSPQEQDRXCOKM-UHFFFAOYSA-N 570.503 5.364 5 1 KKBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587264962 QPVURFCWKTVUNF-MCMMXHMISA-N 542.346 5.255 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1C4=O 587483086 QYLGJFABZVOFLE-LDLOPFEMSA-N 590.631 8.163 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587750558 IREFTGMTFKGSSY-JWRCQZCYSA-N 567.455 7.420 5 1 KKBF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)N1 962693766 AYLPEZVVMDOERF-ILBGXUMGSA-N 502.464 5.618 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(Cc1ccccc1[N+](=O)[O-])C1CC1 962983217 CFPRXSBDFWSMEC-PMERELPUSA-N 549.023 5.771 5 1 KKBF Cc1c([C@]2(C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)nnn1Cc1ccc(Br)cc1 963020828 NZMDUMSOFFUIKK-BFGHFXMOSA-N 633.550 5.809 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2cc([N+](=O)[O-])ccc2OC(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963077163 OMILBIXHSUVHPL-QZCRLSDHSA-N 790.640 8.539 5 1 KKBF Cc1ccc([C@@]2(c3cccc(C4OCCO4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963221905 YAELZYAWMHGNJP-ZMEFLVBSSA-N 757.752 7.423 5 1 KKBF Cc1ccc(C)c([C@@]2(CCc3ccccc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963233715 KHSAKCWMYWDRQK-MVNOZWHVSA-N 727.770 8.271 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3ccccc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4050701 DSZPESPBDUNYEW-AZGAKELHSA-N 501.539 5.029 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216443 SFRGORYSMVIRDD-MTNREXPMSA-N 523.030 5.388 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 27554028 DNQDLLNSRPXITK-ZLZLHRANSA-N 708.900 8.704 5 1 KKBF Cn1cncc1[C@](O)(c1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 40393152 LGNFVCZRMHOUOL-RUZDIDTESA-N 504.340 5.788 5 1 KKBF Cc1cnc(CN(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C(=O)c2ccc([N+](=O)[O-])c(C)c2)cn1 48307327 WCMUFWZGNLJZMQ-UHFFFAOYSA-N 664.788 5.642 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135990 AMYXCNWENKGJNM-UHFFFAOYSA-N 501.974 5.980 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562920 PMZCSQZESRNNEI-AVCHWEKFSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85563459 BDTRQRPZFBSRNC-UZYAUPTASA-O 889.273 14.357 5 1 KKBF endogenous,in-man CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1 96142390 SOFIRHJYYHVQEA-UHFFFAOYSA-N 646.327 6.691 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169297540 SPVLXLKDUQTNJT-MLVZTVGHSA-N 579.584 5.452 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2c(Br)cccc2c2cc(Br)ccc12 169339586 OACRSBATTDHENS-DEOSSOPVSA-N 507.310 7.454 5 1 KKBF CC(C)=CC[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 255286526 YZHIJCLHPFRXMT-SDLNUXJFSA-N 723.139 13.239 5 1 KKBF COc1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586994761 BMDYIZCIZQXPHE-UHFFFAOYSA-N 554.404 6.115 5 1 KKBF Cc1onc(-c2nc3cc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079144 HPPYFAOFPCIQBI-UHFFFAOYSA-N 581.920 5.152 5 1 KKBF N[C@@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587174659 LNGHBRZFAQPIHY-QHCPKHFHSA-N 548.530 5.708 5 1 KKBF CN1c2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc3c(cc21)c(=O)c1ccccc1n3C 587518981 RYJUSWOBWXZZRP-UUWRZZSWSA-N 512.609 6.561 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Cl)cc3Br)c2c1 587616752 GOBKIDSHAUQQHP-UHFFFAOYSA-N 550.818 6.277 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 587618320 NRUAAYNRYZJSMV-ZEQKJWHPSA-N 573.564 6.672 5 1 KKBF O=C(c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657394 VNOZHYBSERGYHX-UHFFFAOYSA-N 513.456 5.517 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587737950 IJPPDTCQELDVGE-JCQPUDPBSA-N 597.222 6.304 5 1 KKBF CCCCCCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653778468 WDXRHLNCAXDHKF-UHFFFAOYSA-N 749.090 11.020 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)CC1 962691650 AMGVPPZRQCVECI-IBVKSMDESA-N 542.677 5.244 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCCc3c(O)cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222600 ZCDTXFPZQLOSGH-NDOVKIIASA-N 637.601 5.755 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(C3OCCO3)c2)(c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227608 CYECERMJLBGOTQ-QQLMSYFVSA-N 765.678 7.085 5 1 KKBF CCN(CC)c1ccc2cc([C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(=O)oc2c1 963235925 MAOUPMBCLBVACB-RUCSKDCOSA-N 734.718 6.685 5 1 KKBF CCCOc1ccc([C@@]2(CCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OCCC 963243083 ZHJWAAGYIDNQIM-UDAPDHLFSA-N 769.760 7.155 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356522109 WWUKNXCHIOGECP-LZSTYWQVSA-N 618.899 7.924 5 1 KKBF COc1ccc2c(Cc3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 66157036 BQKLEGRAAWUYBK-UHFFFAOYSA-N 586.624 6.744 5 1 KKBF O=C1c2cccc(Cl)c2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126876 DWRQUFAXBKEFJN-AREMUKBSSA-N 513.377 5.548 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC([N+]3(Cc4ccc(Cl)cc4)CCCC3)CC2)cc1 95559782 LFSUTWJOQHTMTB-XIFFEERXSA-O 648.224 6.145 5 1 KKBF COc1ccccc1CCNC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105165053 NQGGARKYAVBZOV-UHFFFAOYSA-N 551.525 5.664 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@H]1[C@H](C)C(=O)CCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1[C@H](C)[C@@H](O)CCC1(C)C 136424382 PTEUXLLYOIVZFO-CDSIZDLZSA-N 570.902 10.627 5 1 KKBF CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] 150588269 VZLURBNPWODETA-DHUJRADRSA-N 846.998 8.246 5 1 KKBF CCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165306194 UFQDCOHRBYPDMC-UHFFFAOYSA-N 875.920 9.495 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238777915 ZQGOYEJYAYJFTL-QKSIEMMWSA-N 885.203 13.143 5 1 KKBF C/C=C1/C[N@@+]2(C)[C@H]3C[C@H]1[C@H](CO)[C@@H]2Cc1c3[nH]c2ccc(O)c(-c3c(O)ccc4[nH]c5c(c34)C[C@H]3[C@@H](CO)[C@@H]4C[C@@H]5[N@+]3(C)C/C4=C/C)c12 255288084 ZYQNRMXWHKJVLH-BVIBBYFZSA-P 648.848 5.729 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCC[C@@H]2CCCN3CCCC[C@H]23)cc1 299841185 YLBJZMFDQVANBC-NVOLYDOPSA-N 541.743 7.819 5 1 KKBF Oc1ccc2nc3ccc4cn(CCN5CCC(C6CCN(CCn7ccc8c(ccc9nc%10ccc(O)cc%10c98)c7)CC6)CC5)ccc4c3c2c1 377819978 PHQRSGXZOGEWGY-UHFFFAOYSA-N 688.876 8.534 5 1 KKBF Cc1nc2cccc3c2c(c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587104833 KJJNVFIZDBFNNQ-POURPWNDSA-N 540.531 6.213 5 1 KKBF CC[C@H](C)n1ncc(I)c1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587181705 ZYHHPCXGMGCLQI-ZDUSSCGKSA-N 620.403 6.284 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1[N+](=O)[O-] 587333127 HREIIRVHIMKEGC-FIBWVYCGSA-N 543.503 5.942 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587586225 JJSFIRKIDQSDQA-SVMCMCIYSA-N 998.095 8.395 5 1 KKBF COC(=O)c1c(-c2c(-c3ccccc3Cl)noc2C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618009 LOMSYKMAWCTUJP-UHFFFAOYSA-N 597.005 5.956 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/C=C2\N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587707281 STGZXLMVFIIPMK-MNMJGOEESA-N 554.382 6.656 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cc([N+](=O)[O-])cs2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962706498 GRNCNRGBIJUFRO-FIBWVYCGSA-N 618.662 5.862 5 1 KKBF Cc1cccc(NC(=O)C[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963225683 AYODXPUOQNRNDS-JADSYQMUSA-N 666.643 6.021 5 1 KKBF Cc1nc(-c2cccc(Cl)c2Cl)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228556 SSMYOGDYBLMIGE-HGGZLQRRSA-N 761.596 8.471 5 1 KKBF CN1C[C@H](c2ccccc2F)[C@H]([C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)C1 963239412 QMSOTYUAIPFLSV-XFDCSJHQSA-N 793.204 7.851 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)(c2cc([N+](=O)[O-])ccc2C)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380487 LLQACBFNAAIDSS-AFPLUKJUSA-N 578.621 6.221 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5CCCN5[C@H]5COC5(F)F)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772624763 NYJUMZMXSVCUHL-NKTCMXKJSA-N 946.474 8.608 5 1 KKBF CCCCCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857617437 ZIUPSZDLUAYHDZ-LFERIPGTSA-N 749.953 8.887 5 1 KKBF CO[C@@H]1[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@@H](OC)[C@H]1OC 2356640190 RHSITNWTDJESCJ-GARXUTCZSA-N 745.054 10.067 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4274851 PJQNQQLWAGIEEW-FCHUYYIVSA-N 527.927 6.477 5 1 KKBF C/C=C1/C[N+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/C)c7ccccc7N7C=C([C@H]1C[C@@H]32)[C@]54O[C@@]679 8234262 DWELRYDMYVJVSL-HQGZIADHSA-N 596.819 6.104 5 1 KKBF in-vitro O=C(c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1)N1CCCC1 27327960 OIQHRVDVWJFKNA-MUUNZHRXSA-N 555.631 5.417 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccccc2C(F)(F)F)c(C(=O)c2ccccc2)c1 29321176 FGANHDJLEOQSPH-HEHNFIMWSA-N 653.613 8.328 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 40164412 KBPHJBAIARWVSC-OBXOTRKLSA-N 568.886 10.403 5 1 KKBF endogenous,in-man CCOC(=O)C1=C(C)N=c2s/c(=C/c3c4ccccc4cc4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC 64237892 DEXURNNEZQWOMA-JLHDDXNDSA-N 564.663 5.122 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562709 CKXPZUAMRLIDIV-ZRRFGHORSA-O 889.273 14.357 5 1 KKBF endogenous,in-man COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 103286214 AYMBGUWKCGBISU-NDEPHWFRSA-N 567.086 5.042 5 1 KKBF Cc1oc(-c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 105190246 ZMXWUUWXNUXAIW-UHFFFAOYSA-N 531.494 7.313 5 1 KKBF COc1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 253731891 CECAKDDCVJSYQL-VZXZPVBLSA-N 887.134 7.731 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@H]%19[C@@H]2c4c6c9c%10c(c4-%18)[C@H]%17[C@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1 299808560 SWOPXYYGQCBEHG-UPRASMRBSA-N 870.970 13.462 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)ccc1Cl 586947965 DGBFWVREPMRKQZ-UHFFFAOYSA-N 555.769 5.503 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(-c5ccc(Sc6nc7ccccc7s6)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587036821 ALWVPRVTBVGAPI-UHFFFAOYSA-N 649.802 6.941 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c1 587576654 PFLDTCMMEAYNQU-FIBWVYCGSA-N 511.530 7.227 5 1 KKBF Nn1c(SC[C@@]2(c3ccccc3)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nnc1-c1ccc([N+](=O)[O-])cc1 963090924 ZEUDMDGKTLIBAS-GKADLSLLSA-N 910.902 8.559 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCC[C@@H](C(=O)O)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227571 QGYGOHIGFVEBSK-JQXXSPQRSA-N 631.594 5.329 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCCc3ccccc3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229155 HFECMVIHLWIZAK-YTWZBVJHSA-N 635.629 6.243 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C[C@H]3C[C@@H]2[C@H]2CCC[C@@H]23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230996 JLVUOWVFSAYAAS-LETJHDLWSA-N 625.634 6.120 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@H]1c1cc2ccccc2c2ccccc12 963687081 NILLAFMOFYDNFR-RWSKJCERSA-N 516.597 5.196 5 1 KKBF Cc1ccc2oc3nc(C)c([C@]4(C)c5cc(O)ccc5CCN4c4nc(Cl)nc5c4ncn5C(C)C)cc3c(=O)c2c1 963928083 IFHMZRDQQILVPJ-JGCGQSQUSA-N 581.076 6.364 5 1 KKBF CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(N4CCN(c5ccccn5)CC4)c3c2)cc1 1857763172 DWKQBWIFHYNTPG-MDZDMXLPSA-N 528.681 7.748 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2480258 WPARCVRMPTXVLY-UHFFFAOYSA-N 529.402 5.733 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080700 WPBRYODNGYXBSR-UNMCSNQZSA-N 554.308 6.208 5 1 KKBF CCOC(=O)Nc1ccc2c(c1)c(CCCCCCc1nc3ccccc3c3ccc(NC(=O)OCC)cc13)nc1ccccc12 5741802 CADACECZEDSKRC-UHFFFAOYSA-N 614.746 9.572 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(C[N+](CC)(CC)CC)cc2)[C@H]1O 36351472 SJAPPYSEJNILHM-ROJLCIKYSA-N 557.865 6.776 5 1 KKBF Cc1c2cc(NC(=O)NCCCCCCNC(=O)Nc3ccc4c(c3)c(C)[n+](C)c3ccccc43)ccc2c2ccccc2[n+]1C 58582238 RPFKAKGNWUNIST-UHFFFAOYSA-P 614.794 7.069 5 1 KKBF O=[N+]([O-])c1ccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)cc1 73196032 BHVHJSYIIJRWKC-UHFFFAOYSA-N 511.122 5.122 5 1 KKBF C[C@H]1CN(C(=O)/C=C/c2ccc(C[N+](C)(C)Cc3ccc(S(C)(=O)=O)n3C)cc2)c2cc(N)c3ccccc3c21 73224675 KIXQZNYPRUSQOS-FDGLKFFFSA-N 557.740 5.104 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccco3)C2)cc1 82186080 KITQOAPFDISHBJ-XMMPIXPASA-N 625.641 5.054 5 1 KKBF CCCCC[C@@H](O)CCCCCC(=O)OC/C=C\c1cc(OC)c2oc3cc(OC)cc(O)c3c(=O)c2c1O 85845732 XHMQNLOGSICKAT-JPMGXVIASA-N 542.625 5.823 5 1 KKBF biogenic,in-vitro CCCCCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCCCCCC 95537943 JUGNWHXPPPKKAL-VMPREFPWSA-N 775.878 5.518 5 1 KKBF COC(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 95539249 KFAQRUGTJSZEHU-UHFFFAOYSA-N 819.918 10.252 5 1 KKBF COc1ccc2[nH]c3cc(C)c4ccc(NCCN5CCC(C6CCN(CCNc7ccc8c(C)cc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95540041 PWHIYKYERQDWRT-UHFFFAOYSA-N 773.038 10.844 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 100880748 IHFACKVTKFGBBA-UVAHLJQVSA-N 618.899 7.924 5 1 KKBF COc1cc(CCNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc(OC)c1 105191004 UQOHGFOJBGMOFE-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF O=C(O)CCC(=O)OCC1(CO[C@]2(c3ccc(Cl)cc3)c3c(Cl)cccc3C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1 139988972 WGNURTQBXWVHDF-SSEXGKCCSA-N 613.450 5.964 5 1 KKBF in-vivo O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 150582194 YJYONJTWQWKEOF-UHFFFAOYSA-N 969.112 9.777 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165168256 KZJRZPZPYVJWBI-UHFFFAOYSA-N 904.433 9.463 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4-c4cn[nH]c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165275629 RHSJOFUODNOBOJ-UHFFFAOYSA-N 894.495 9.174 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 169723600 AQCMTVYSASRARO-KKQMCKTNSA-N 508.615 5.756 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@@H]8CC[C@H](C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169742996 UCJADMBSBUCTMC-DDORRKPCSA-N 925.045 5.938 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586948800 OQLVEWJFZSQCQZ-UHFFFAOYSA-N 613.549 6.658 5 1 KKBF Cc1ccc2c3c(cc(Cc4c([N+](=O)[O-])ccc(OCc5ccccc5)c4F)nc13)-c1ccccc1C2=O 586996693 RLLVDZJVOXTZDS-UHFFFAOYSA-N 504.517 6.972 5 1 KKBF Cc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587627203 PQCKHMNNGQOFBO-UHFFFAOYSA-N 584.972 7.393 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587747784 PZZVNNXOQWMKAJ-ODCWNRFASA-N 515.379 6.016 5 1 KKBF CCOc1ccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 963215883 NUWRORUDXISAQC-FOPBOCKXSA-N 684.614 6.039 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356448243 VQRDXSHBTRAWGW-JXRLHEAXSA-N 610.923 10.315 5 1 KKBF CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1 49841310 ISDDMLODBITQPG-MPQUPPDSSA-N 657.856 5.451 5 1 KKBF COc1cc2ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(OC)c(O)cc45)c(O)cc(OC)c3c2cc1O 86021272 NWBWQNGQXMTARB-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF COc1ccc2[nH]c3c(C)cc4cc(NCCN5CCC(C6CCN(CCNc7ccc8c(c7)cc(C)c7[nH]c9ccc(OC)cc9c78)CC6)CC5)ccc4c3c2c1 95535797 RWUADBDVYQAPFD-UHFFFAOYSA-N 773.038 10.844 5 1 KKBF CCNCc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165365357 PRBILEOLCWMOIB-UHFFFAOYSA-N 853.442 8.096 5 1 KKBF CC(C)=CCC/C(C)=C/Cc1cc(O)cc2c1c(=O)oc1c3cc(O)cc(C/C=C(\C)CCC=C(C)C)c3c(=O)oc21 238785776 OXYVWKLDNJIBAP-RNIAWFEPSA-N 568.710 8.934 5 1 KKBF COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCn1c([N+](=O)[O-])cnc1C 299819909 DYIICXFXKBQODD-UHFFFAOYSA-N 500.918 5.447 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1)C(C)C 586919608 GUMXBYLPJWUMQP-HKEBYDEYSA-N 681.771 7.589 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c(I)cnc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1 587037193 FSFCAXMOOLQUEH-UHFFFAOYSA-N 565.805 6.552 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc([N+](=O)[O-])c1 587135817 PCGFREPRNHVECN-UHFFFAOYSA-N 601.546 7.535 5 1 KKBF Cc1cc2[nH]c(C3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCCCCCC3)nc2cc1[N+](=O)[O-] 587237153 SRJJWTGFKCLZMJ-UHFFFAOYSA-N 524.621 7.258 5 1 KKBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C 587238893 HGEVVXCOPLFLFE-LWBAPNELSA-N 625.678 6.400 5 1 KKBF Nc1c([C@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587328367 JWJLEFFOJXSGOG-VAVYLYDRSA-N 544.922 6.724 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@@]23Oc2cc(OC)cc4c2C(=O)[C@H]3C4)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587435861 JLPSIHWUDARTDT-CHWFWIRRSA-N 946.063 7.484 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)Oc2cc(OC)cc4c2C(=O)[C@H]1C4)[C@@H](CCC(=O)OC)[C@@H]3C 587438189 MXVORSQGSBGOIT-XULJTHMPSA-N 708.859 8.963 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(C(=O)C(F)(F)F)c2c1 587617633 HUYBRGQXAJOUTA-UHFFFAOYSA-N 537.447 5.437 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc([N+](=O)[O-])c(C)c3)c(=O)c3ccccc23)c(O)c1 587664210 YVBMHJMEHPKVKQ-UHFFFAOYSA-N 528.609 6.081 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680426 NZQGETGLCBIGNJ-MCMMXHMISA-N 520.196 6.085 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753635 VXZJURKHGYRBDJ-YUNKPMOVSA-N 504.356 5.858 5 1 KKBF CC(=O)Nc1ccc([C@]2(C)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 962570216 KJDAQQJKUIMUFQ-PBYLZTHZSA-N 867.862 8.606 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cccc3ccccc13)(c1cn(CCCCCF)c3cc([N+](=O)[O-])ccc13)N(C)[C@@H](C)C2 962623857 JBEOPOUCLPGNBG-XAIPSOGISA-N 595.715 8.028 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc([N+](=O)[O-])cc1)(c1ccccn1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672666 KUSFXUIUUUJELO-GDLZYMKVSA-N 563.532 6.016 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cccc(OCc3ccc([N+](=O)[O-])cc3)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679956 QJHWRWZTFVPRHN-SSEXGKCCSA-N 592.570 6.998 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](c2cccc(C3OCCO3)c2)(c2ccc(Br)c(F)c2)N1 963026011 RNFKQCROZKLMIT-UVNLRBHVSA-N 690.569 7.073 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 963064275 DXRABHZULXQVMA-IUEKTVKYSA-N 571.630 5.560 5 1 KKBF O=C(O)CN1C=C[C@@]2(c3cc(Cl)ccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963215705 MVQNCZCNIQEHIG-JADSYQMUSA-N 713.055 5.784 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1cc3ccccc3o1)C2 1772613322 RUMHRQROJLSXMB-HUWNWKJLSA-N 556.723 6.027 5 1 KKBF O=c1oc2ccccc2cc1-c1nn([C@H](Nc2ccc(Oc3ccc(N[C@@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)cc2)c2ccc([N+](=O)[O-])cc2)c(=S)o1 1857567641 FZDXUZYVIOHODE-ZRKBJOGQSA-N 958.947 11.198 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(O)cc54)c2C)O[C@@H]31 1857589476 WCRMVPMXNNIFLL-JUKUECOXSA-N 594.660 7.215 5 1 KKBF O=C(Nc1ccccn1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857769971 LGRUVLYQRJTUBF-VWLOTQADSA-N 510.575 6.012 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)C)C1(C)C 2356428943 DFDWGGSDLBSJMW-CXNSMIOJSA-N 605.007 14.210 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209006 OCWZWGOHTZPGNG-GGAORHGYSA-N 553.229 6.659 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3cccnc3)c21 28522786 YVTGQDZFOYTMQG-UHFFFAOYSA-N 605.721 5.900 5 1 KKBF O=C1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 29493274 CFEBEKAVOLREQY-PGUFJCEWSA-N 596.668 7.407 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1 43381998 CIZMEDUDJZCVBY-UHFFFAOYSA-N 665.064 8.698 5 1 KKBF COC(=O)Nc1cc([C@H]2[C@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CCN2Cc2cccnc2)ccc1O 43587317 BAKFSTDDYVYPCN-VEXUSMLFSA-N 541.402 5.104 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)C(CCC(=O)OC)=C3C 85738816 MNTALCIJPLDPOD-UHFFFAOYSA-N 564.686 7.586 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95611954 RZJSTKKJVDYIOA-CSUHCGBHSA-N 774.824 8.126 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198155 PCXLDCNMJDKGQU-XKEWOQQVSA-N 541.677 7.334 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164064841 YMXPGPOGUSOUSY-UHFFFAOYSA-N 702.856 7.545 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3cc(CCN4CCCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1 165409038 FRDJSMNTLGNGLR-UHFFFAOYSA-N 927.952 9.279 5 1 KKBF C[N+]12CCN(CC1)[C@@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@@H]%11[C@H]7%10)[C@@H]%12[C@@H]9%16)c48 169364566 KHSILXMXIDDFSU-NIJHFPFOSA-N 823.849 14.206 5 1 KKBF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169713978 ISZKYBBFFMQCLL-YOTLLIAWSA-N 609.723 6.858 5 1 KKBF CCCCOc1cc2nc(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)[nH]c2cc1Br 586928175 YSMQCWOQUXTROS-UHFFFAOYSA-N 502.774 5.136 5 1 KKBF O=C(C[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)Nc1ccccc1 587342266 MNSJXFONXLDKFM-XRKRLSELSA-N 512.493 5.723 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2c1 587621439 UHLYXHTYCZRJLI-UHFFFAOYSA-N 544.630 5.308 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)c(=O)c3ccccc23)cc1OCC 587669418 MDSHUEDOKXDPMY-UHFFFAOYSA-N 567.602 5.319 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587691565 GNCAKJFFZSTTAC-DAOPMYJZSA-N 519.754 5.674 5 1 KKBF COc1ccc(-c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)cc1OC 587929105 QMUVTUXURACJHD-UHFFFAOYSA-N 584.584 7.196 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc(Cl)c([N+](=O)[O-])c3)Nc3ccccc3N2)[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962949591 CPKSSFNBAFUWFR-BZKUTMRRSA-N 639.118 8.467 5 1 KKBF C[C@H]1CN(Cc2ccccc2)[C@H](C)C[C@@]12N[C@H](C(=O)Nc1ccc3[nH]c4ccccc4c(=O)c3c1)Cc1ccccc12 963034136 YITQQBJVPNIJOM-KMWMMQJOSA-N 556.710 5.960 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(Cl)nc2)(c2cccc([N+](=O)[O-])c2)N1 963180738 NTNKKFCQRYVCLE-WIYYLYMNSA-N 512.271 5.206 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1cccnc1-c1cccc([N+](=O)[O-])c1 963841765 RLYGSBWEIBSBSI-QFQXNSOFSA-N 503.555 5.691 5 1 KKBF COc1cc(O)c2c(=O)c3cc(OC)c4c(c3oc2c1)OC[C@@](C)(C=Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O)O4 2356588340 QOZYFXVLETZBHD-MGBGTMOVSA-N 612.543 5.289 5 1 KKBF C[C@H](NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4207952 IUTPYFKLCHUQNH-WLXJBKMTSA-N 511.893 5.085 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2ccc(C(=O)O)cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27329824 XXIWRTOLXWAEJC-YLDZAAMXSA-N 614.658 5.605 5 1 KKBF CSCC[C@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 28638419 SNWZKDXHMGQTCJ-KWAUPFKJSA-N 584.654 5.757 5 1 KKBF COc1cc2c(cc1OCCCOc1ccc(-c3cc4ccccc4c4ccccc34)cc1)N=C[C@@H]1CCCN1C2=O 43207413 VKFFLPNHOJIKMR-SANMLTNESA-N 556.662 7.837 5 1 KKBF CCCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174046 PAHLUBFICVIHOH-UHFFFAOYSA-N 500.411 7.361 5 1 KKBF Cc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(C(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 95575893 ZQWXRRIZXZRHJH-MDAYZVFASA-N 529.566 6.676 5 1 KKBF Oc1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(O)cc41)-c1ccc(O)cc1-3)c1ccc(O)cc21 96905080 VKZVVCZBOGRDPL-UHFFFAOYSA-N 578.548 5.692 5 1 KKBF COc1cc(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)cc(OC)c1 105190996 LALXYVHHQMEQCD-UHFFFAOYSA-N 537.576 6.354 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1 150553052 CCTYKFPBYGLUJL-PSXMRANNSA-N 879.509 8.277 5 1 KKBF CC(C)C[C@H](C)OC(=O)[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](C)CC(C)C)NC(=O)OCc1ccccc1 169359509 LMBKWJKGISNKRQ-WAWARTBOSA-N 775.878 5.227 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c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endogenous,in-man O=C(O)c1cc2[nH]c([C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@H]3c3ccc(Cl)cc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587054507 HTJWTZXVXGGIHY-AMAPPZPBSA-N 730.604 9.423 5 1 KKBF C[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)n1cc(Cl)cn1 587081020 ZMQFTBLLIPRVKA-LBPRGKRZSA-N 500.898 5.304 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(I)ccc3I)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587179216 RXZPXCAMROLDLV-UHFFFAOYSA-N 700.226 6.721 5 1 KKBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587265947 HYZGQEBGUKVFCM-OIJAAMDRSA-N 611.523 5.195 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(C(=O)OC)cc3OC)c([N+](=O)[O-])c1)CC2=O 587473444 VDSYKWLICMMUEE-DEOSSOPVSA-N 507.495 5.547 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(C(F)(F)F)cc1 587619211 CAZOTIUZCBNFBR-UHFFFAOYSA-N 591.520 5.312 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2cccc(F)c2)cc1 587620384 BVRACZCVICWJEU-UHFFFAOYSA-N 547.564 6.367 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cccc([N+](=O)[O-])c1 587745566 HWTICGNNVYOSKD-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587839443 GYEZDWSZISOZRT-YMGMXPECSA-N 634.524 6.096 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1c(F)cc(F)cc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672061 AQXIGHASGSNRSN-QFIPXVFZSA-N 522.426 5.697 5 1 KKBF COc1cc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 962938371 VGAHDPMTZJCEHO-VGTNRATLSA-N 687.101 6.192 5 1 KKBF Cc1cc(Oc2ccc([C@]3(C)c4cc(O[P@](=O)(O)OCc5ccccc5)ccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])ccc1Cl 963071414 JARBGHCTKUITSO-JPCITIMXSA-N 861.240 10.569 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(-c3ccc([N+](=O)[O-])cc3)cc1)N(C(=O)c1ccccc1N)CC2 963158955 TZCTWBGVXSFYPI-GDLZYMKVSA-N 509.562 5.649 5 1 KKBF COc1ccc2c(c1)[C@H](c1ccc(OC)c(Cn3ccc([N+](=O)[O-])n3)c1)N(Cc1ccc(F)cc1)CC2 963303495 PYDWLRRQTWPIHI-NDEPHWFRSA-N 502.546 5.144 5 1 KKBF COc1ccc2c(c1OC)[C@]1(CCCC[C@@H]1c1ccc([N+](=O)[O-])c(Cl)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808844 UCFRFVAJMHDQRC-JIYROHSKSA-N 588.060 6.567 5 1 KKBF CCCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857536674 GFUWXFFNYBFKQO-ULNCZQIZSA-N 721.899 8.106 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3[C@@H]4C=C[C@@]2(O[C@@H]2[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)O[C@](O)([C@H](O)C4)[C@]23O)[C@]2(CC[C@@H]3CC[C@@H]4CCc5cc(O)ccc5[C@@]342)[C@H]1O 2356466999 ZRMNJNFJDGJEOX-YTNATRDHSA-N 854.997 5.008 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccccc1Br 4153129 NSOLQMMQUQSWSS-RSXGOPAZSA-N 584.423 5.181 5 1 KKBF CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-] 28086905 HWVIRUSPVVRQOV-UHFFFAOYSA-N 724.988 8.225 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N3CCCC3)c21 28525295 VKCAGWKNTKLGKM-UHFFFAOYSA-N 568.700 5.811 5 1 KKBF O=C(NCC1CCCCC1)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82134970 IKKZDLYDNTVTJT-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 114964227 ABTRFGSPYXCGMR-KRKGTFTGSA-N 552.887 11.743 5 1 KKBF Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)NCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150549009 DUTHHZUJFXVHNS-KWDKOVGYSA-N 971.102 5.737 5 1 KKBF CC[C@H]1N=C(C)/C(=C(/O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 150601604 NBAFBKNUOJECSA-PKJZPPGVSA-N 655.579 8.446 5 1 KKBF CCCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238745945 VWEOHHNEPODWTK-LTESUWRJSA-N 813.096 11.826 5 1 KKBF OC/C=C1\C[N@+]2([C@@H]3C=CCCC3)CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@+]8([C@@H]8C=CCCC8)C/C7=C/CO)c7ccccc7N(C=C([C@H]1C[C@H]32)[C@H]54)[C@@H]69 253696883 AETUVHCIHINIFK-HLENROMASA-N 747.040 7.321 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(/C=C\c4ccc(Cl)c([N+](=O)[O-])c4)[nH]c3cc21 587047086 ARCNBRIHIOKBTD-WMZJFQQLSA-N 637.988 6.714 5 1 KKBF CCOC(=O)c1cnn(-c2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)c1C(F)(F)F 587115235 PJWWUVLNUGMSIS-UHFFFAOYSA-N 502.456 5.708 5 1 KKBF CCCCCOc1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2cc1Br 587135809 OUPAOXCUYQLHDO-UHFFFAOYSA-N 512.379 7.584 5 1 KKBF O=C(N[C@@H](Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167176 OMVHMGJCBKQMGX-MHZLTWQESA-N 522.536 6.433 5 1 KKBF COc1ccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238425 ISGJQAUFAXADBP-UHFFFAOYSA-N 585.414 7.270 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(Cl)cc1Cl 587617273 CKMAMKWNHJOXEM-UHFFFAOYSA-N 592.413 5.600 5 1 KKBF CCc1ccc(NCc2c(-c3ccc(Br)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587618784 VACDMYYQRJFZJB-UHFFFAOYSA-N 635.540 7.490 5 1 KKBF CCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620722 ZFYLNJWEVDHKDZ-UHFFFAOYSA-N 563.510 5.748 5 1 KKBF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963070013 KOIGCMDCOJEIQF-RSDZZNSJSA-N 648.625 5.872 5 1 KKBF C[C@@]1(c2ccc(-c3ccccc3N)s2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219952 UWDWCONPVXSQAJ-CZZIKKGSSA-N 692.706 7.043 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(OC(F)F)c(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231008 JLYKXBKPLRFXJS-RPLLCQBOSA-N 726.439 6.922 5 1 KKBF CCOC(=O)[C@@H](Sc1ncnc2c1nnn2Cc1ccccc1Cl)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231726 YMNDIWDUFPDPGH-OEGIOAKWSA-N 881.280 6.645 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356462070 DWXWYZRWDWRGBJ-BEAALGTASA-N 586.901 9.600 5 1 KKBF COC(=O)C=CC=C[C@@H]1[C@H](C(C)=CCOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=C[C@H]2[C@H]1[C@H](C)CC[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1 2356812865 SCAUWGVIPCQQOB-DPDJZMCQSA-N 658.704 6.972 5 1 KKBF CC(C)[C@H](NC(=O)c1cccs1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28467605 OBVUQVUWQWHMBD-ISXOHIFFSA-N 675.207 6.248 5 1 KKBF O=C1CS[C@H](c2ccccc2[N+](=O)[O-])N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 29493304 FUXKSXVOGYFNLS-PGUFJCEWSA-N 596.668 7.407 5 1 KKBF COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO[P@@](=O)(O)Oc2ccc([N+](=O)[O-])cc2)ccc1O 72106481 KXZCBJVJOVTJEH-YZNIXAGQSA-N 681.499 5.276 5 1 KKBF COc1cc(O)c2c(=O)c3cc(OC)c4c(c3oc2c1)OC[C@@](C)(/C=C/c1c(O)cc2oc3c(O)cccc3c(=O)c2c1O)O4 86036449 QOZYFXVLETZBHD-AUYMNJEXSA-N 612.543 5.289 5 1 KKBF CC(C)CC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCC(C)C 95611017 SWCZPLSYIQCKHS-FXZOGHEHSA-N 803.932 6.007 5 1 KKBF Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@H]2c2cccc([N+](=O)[O-])c2)cc1 98083636 FRBDYKYVQDYCFV-NDEPHWFRSA-N 687.348 7.119 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 102192107 RZEVGLVRLUDYEA-WVJDLNGLSA-N 600.884 8.970 5 1 KKBF O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CNC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)cc1 104955621 ZIXASWUORQCBAZ-UHFFFAOYSA-N 555.660 5.043 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc4cc[nH]c4c(F)c3F)cc2[N+](=O)[O-])CC1 165302052 HRIKCEUAFHZGRV-UHFFFAOYSA-N 902.465 9.211 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 253952219 YVAXPVVFNIJWBK-YJAHOHGVSA-N 887.175 12.205 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(-c4ccccc4CO)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586895096 OLGZRHYCGGRVNX-UHFFFAOYSA-N 554.558 6.671 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587036983 CKAXTCVPGWOYJT-UHFFFAOYSA-N 567.368 7.560 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5c(cc4[nH]3)OCCO5)c-2cc1F 587172868 OAEIIUFPOZSTBR-UHFFFAOYSA-N 738.751 7.767 5 1 KKBF CC(C)(C)OC(=O)NC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCC(=O)CC1 587233740 BUTUKCOFPTXZFF-UHFFFAOYSA-N 583.597 5.708 5 1 KKBF Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587262843 YVYMDHSYIZUCSM-UHFFFAOYSA-N 551.511 5.683 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587266763 OKSSRLYTVRKPJH-NSHDSACASA-N 532.410 5.963 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)CC(=O)c4ccc5c(c4O3)CCCC5)c2)CC1 587511252 OFOUFTOEGYRPBV-GDLZYMKVSA-N 521.614 5.411 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CC1 587511868 KAOPDZJNTYRSKM-RUZDIDTESA-N 507.587 5.237 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747983 RCGJBGLELCASRM-MQNRADLISA-N 529.362 5.174 5 1 KKBF Cc1onc(-c2ccccc2)c1[C@]1(c2c[nH]c(C(=O)NCc3ccccn3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227563 CQDHTOGEOWLVQF-MPTYDQAPSA-N 861.824 7.377 5 1 KKBF COc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(I)c1O 963240606 RGNMWFMEIWIUOE-HOFKKMOUSA-N 753.458 5.877 5 1 KKBF COc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)[C@@H]4C[C@H](Oc5ccc(-c6ccc(Cl)cc6)cc5)CN4C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)cc2)cc1 1772608057 CYODDAOZSJZZTH-SUDWSMIUSA-N 995.935 9.813 5 1 KKBF C/C=C1/C[N@+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)[C@H]4CC(C)=O)C[C@H]1[C@H]3C(=O)OC 1857640863 BSQNMZGZWKLYAO-UOWTZNCESA-N 729.942 6.468 5 1 KKBF CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H]1O 2356588773 GJBNWIQKAHADSI-COSYJMBYSA-N 745.054 9.190 5 1 KKBF CC(C=CC=C(C)C=Cc1c(C)cc(O)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)cc(O)c(C)c1C 2356677057 FWOPDDPAGBEMTG-UHFFFAOYSA-N 560.822 11.129 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043959 GSAYOCDPJBWFRT-AHKZPQOWSA-N 536.032 5.049 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4055895 DHUKNTFIAVZIAS-NYEJTYJQSA-N 527.936 5.374 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4079938 RJOVNAZPVAXDHD-JTHBVZDNSA-N 563.872 5.284 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154255 ZLUHBTMIHOPHHQ-AOYPEHQESA-N 589.523 5.318 5 1 KKBF Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 27760417 PFHXISHALSDKPN-DQEYMECFSA-N 574.486 6.177 5 1 KKBF C[C@@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[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 95607590 WANDWRZREYOUTL-FBWSEFTPSA-N 794.942 6.401 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3ccco3)c2cc1OC 105136116 UIGFSUINXXZDNN-UHFFFAOYSA-N 588.665 5.116 5 1 KKBF COc1ccc(CNc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc3cc(OC)c(OC)cc23)cc1OC 105138747 LRINPEQLUVKBME-UHFFFAOYSA-N 618.691 5.361 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(-n5cnnn5)cc4[nH]3)c-2cc1F 587173336 YHCIWRUGPIIRRO-UHFFFAOYSA-N 748.754 6.972 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587222495 KDVSAVWPPWQZPT-WUFINQPMSA-N 699.562 5.115 5 1 KKBF CC(C)CCOc1cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2cc1Br 587264587 NWRUKTSAPNSXNM-FKIZINRSSA-N 522.356 5.101 5 1 KKBF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(c4ccccc4-c4ccc5c6ccc7c8ccccc8c(=O)c8ccc(c9ccc2c4c95)c6c87)[C@H]1[C@@H](c1ccc(O)cc1)O3 587315154 CCFIAXVBLWNGAW-DREIAUETSA-N 872.882 7.975 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)[C@H]1c1ccc(F)cc1 587370661 AKRBFURZIBESBM-IGYGKHONSA-N 565.582 6.683 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C)c3)c(C(=O)C(F)(F)F)c2c1 587618457 QSIPLUURBRRCEJ-UHFFFAOYSA-N 533.484 5.606 5 1 KKBF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-] 587658411 PMJPGVCHDXGOGT-UHFFFAOYSA-N 534.500 5.040 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587736629 SRXGIPSNUMSWHG-JBEBIEQOSA-N 503.343 6.012 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752643 SOKLAMTXNHECHL-ZLOXQWCVSA-N 502.340 5.706 5 1 KKBF COc1ccc2c(c1)[C@]1(c3cc(OCCCN)ccc3-c3c4cccc5c4c(c4cccc1c34)-c1ccc(OCCCN)cc1C5=O)N(C(C)C)CC2 962089437 JBMQGJVTQDSOGJ-YACUFSJGSA-N 703.883 8.207 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(CCc1ccccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679832 TXSWQMSLGKFDRX-MHZLTWQESA-N 528.527 6.177 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(C(c3ccc([N+](=O)[O-])cc3)=COc3cc(O)ccc32)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962721110 VYJCVOQRTBMUGJ-YLENAPDTSA-N 744.751 7.094 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cc3ccccc3c3ccccc23)NC[C@H]2CC(=O)N(C)c3cccc1c32 963025161 JOJVAPVYKGSSEH-XKWLHOGNSA-N 534.700 7.194 5 1 KKBF COc1ccc(C(=O)[C@H]2C(=O)c3ccccc3[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963221950 KBZBPJKQSBWBBC-LKTXPXCGSA-N 755.692 6.417 5 1 KKBF CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F 1772634220 BABRCHGZJZETCK-UHFFFAOYSA-N 539.995 5.325 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C 2356697454 QVNQFJIECFQSPV-XWTVRQILSA-N 584.885 9.518 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]13CC=C[C@@H]4[C@@H]5[C@H](CC[C@@H]6[C@@H]5CN5C[C@H](C)CC[C@@H]5[C@]6(C)O)[C@H](C[C@H](O)[C@@H]1C[C@H]2O)[C@@H]43 2356859806 TYQQBWWGLYFQQG-KJTDCFMJSA-N 770.155 10.378 5 1 KKBF CC(C)NCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27645315 DPXZEFDMDLWUNF-JJNGWGCYSA-N 530.503 7.470 5 1 KKBF C[N+]1(CC2CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 32011198 AHYGVFSLUXGXSH-UHFFFAOYSA-O 502.506 6.927 5 1 KKBF in-vitro COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 82149264 RSNPRYCRSBOTQC-LDPYBTFSSA-N 732.779 5.874 5 1 KKBF CCCO[C@@H](C)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5[C@@H](C)OCCC)c(C)c4CCC(=O)NCCO)C(CCC(=O)NCCO)=C3C 95608081 UOIUQVPOPUKYOJ-XZWHSSHBSA-N 769.000 7.026 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105162903 OQHMQFWNEMFUJD-PRGDWXGUSA-N 531.701 6.335 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](OP(=O)(O)O)CC1(C)C 169352239 JNVAOXRVXYBACB-GYCOYQKKSA-N 728.844 10.637 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)C 586922878 XZTUIKCXRYTCRE-UQTJVDQVSA-N 889.983 10.568 5 1 KKBF O=[N+]([O-])c1cccc(-c2cncc(-c3nc4cc(OCc5ccccc5)c(Br)cc4[nH]3)c2)c1 587270283 LELMTNJUJASLRP-UHFFFAOYSA-N 501.340 6.542 5 1 KKBF CN1c2ccccc2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587340429 SVDSAHRTRSOWMD-ILFWFZRHSA-N 568.604 6.920 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@]61Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587358280 WHVFCUOVSITVKF-JFMFZUJVSA-N 748.671 7.337 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)c3ccc(Br)cc3)c2c1 587617708 JEAHPJLLRDTERX-UHFFFAOYSA-N 544.383 5.187 5 1 KKBF CCOC(=O)c1c([C@H]2CCCN(C(=O)OC(C)(C)C)C2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620934 JNUZFRVXEWVETL-KRWDZBQOSA-N 602.666 5.177 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587726413 XGWJMTIWRFZHCP-RKFFSXRUSA-N 509.734 6.705 5 1 KKBF CCC[C@H](CC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCCC1)C(=O)OCc1ccccc1 587781436 JIVULNRUSPZURX-XMMPIXPASA-N 644.724 8.207 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943076 KSOSSCGNSGNWCX-ULOOPUAKSA-N 918.848 6.805 5 1 KKBF CCCCS(=O)(=O)c1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225434 NHMOHSYGFIQYJG-IGYGKHONSA-N 701.710 6.132 5 1 KKBF O=c1cc(Cn2cc(Cn3c(=O)n(Cc4cn(Cc5cc(=O)oc6c5ccc5ccccc56)nn4)c4ccccc43)nn2)c2ccc3ccccc3c2o1 1857568219 ZYVIEUGXPOXICU-UHFFFAOYSA-N 712.726 5.698 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc3c(=Nc4ccc(OCc5cccc(Cl)c5)c(Cl)c4)nc[nH]c3s2)cc1 1857648310 BMYUBZFUXOSRNH-UHFFFAOYSA-N 523.401 7.318 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2c1 1857752243 PWAKJHDMEZZMIB-KDXMTYKHSA-N 659.255 9.408 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC(C)=CCO)C1(C)C 2356388349 BHONBYIDLOVJEW-JRRJZXJCSA-N 705.124 13.427 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5sc(=O)cnc5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 2356592560 CIKJBUUPPXVFDE-CAVNJZFHSA-N 766.866 5.018 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@@H]21)c1ccc2cc3ccccc3cc2c1 2356870493 XSBFRQQHVNCHAL-DVPPWWTPSA-N 760.160 10.991 5 1 KKBF COc1ccc2[nH]c3ccc4cc(NCCN5CCC(C6CCN(CCNc7ccc8c(ccc9[nH]c%10ccc(OC)cc%10c98)c7)CC6)CC5)ccc4c3c2c1 26189001 WUDSMODRPPHTPU-UHFFFAOYSA-N 744.984 10.227 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN)[C@@H](CCC(=O)OC)[C@@H]3C 49841312 UXCROWFLSMLALX-OFVILXPXSA-N 666.823 6.160 5 1 KKBF CCNC(=O)c1ccc(C(=C2C[C@H]3CC[C@H](C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1 101017727 YHWLBBANJNPHID-JWQCQUIFSA-N 515.566 5.265 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)C1 103197473 NISXVBOPQOQMET-ODAXIHTASA-N 572.714 5.462 5 1 KKBF CN(C)CCOc1ccc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5ccc(OCCN(C)C)cc5)nc4c3n2)cc1 198477490 JYBQCVOPWQFDEA-UHFFFAOYSA-N 592.700 5.168 5 1 KKBF C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)OCCCCCCCC[C@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231942964 ZUCLYSUAXIPVLL-FOMGNTOASA-O 530.707 5.253 5 1 KKBF C=Cc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c3C)C(=O)[C@](O)(C(=O)OC)c4c3nc(c2Cl)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(CC)=C1C 238743394 NOJKTIALMGBASA-QYFXLVAVSA-N 921.664 13.722 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCOC(=O)CCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253639235 UYVYEEQYDIESJM-SGPAXNAYSA-N 823.037 6.663 5 1 KKBF CC1=C[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H]1O 255209297 FJHBOVDFOQMZRV-FLWOEECMSA-N 568.886 10.403 5 1 KKBF CC(=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255269509 SZCBXWMUOPQSOX-VDDYJGKBSA-N 600.884 8.970 5 1 KKBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)[nH]c23)cc1 586953869 UHZSATZKWPEPJJ-UHFFFAOYSA-N 520.574 5.617 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587055527 LHDKJXOYJCNPTD-VWLOTQADSA-N 528.439 7.741 5 1 KKBF Cc1cc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)ccc1NS(=O)(=O)C(F)(F)F 587126532 ZAXRBKGJRVQDSG-UHFFFAOYSA-N 609.538 6.082 5 1 KKBF CSc1sc(-c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182889 PAXSCHOHZOMKKY-UHFFFAOYSA-N 537.426 5.017 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587256802 MNIWSIUHDHVKHQ-QATYDLGHSA-N 901.846 5.908 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc2c1oc(=O)c1ccccc12 587607989 ILBWPNMIGXRAFS-HWARQJHGSA-N 508.526 6.148 5 1 KKBF O=c1c(-c2cccc(C(F)(F)F)c2)coc2cc3occ(-c4cccc(C(F)(F)F)c4)c(=O)c3c(O)c12 653905711 BKKGRXFXICAHKN-UHFFFAOYSA-N 518.365 6.977 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(F)cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962702253 BQFYMJJYWFPYIT-ZGAWMTGXSA-N 738.788 8.091 5 1 KKBF CC1(C)CC2=C([C@@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@]2(C1)c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963549081 IVDCSDQNPRADKT-PGSXYRMZSA-N 732.763 8.815 5 1 KKBF O=C(c1ccc(-c2ccccc2)cc1)c1[nH]c2ccccc2c1Nc1nc(N2CCOCC2)ncc1[N+](=O)[O-] 1772583633 ZGSFZOCKUXYLAR-UHFFFAOYSA-N 520.549 5.344 5 1 KKBF CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)OCc1ccc([N+](=O)[O-])cc1 1857646078 WFRXPVKRIKAELJ-QJKWIJLYSA-N 659.780 6.901 5 1 KKBF O=C(NCc1cccc(F)c1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857770114 FRTKTKKVYVECLK-MUUNZHRXSA-N 541.604 6.434 5 1 KKBF CCCC[C@H](O)[C@@H](CCCC)C(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356613394 KKWZESFEZDVYEI-AVNIIMNWSA-N 901.323 12.699 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050338 WCVTUALGOUBNEN-IRLDBZIGSA-N 514.763 5.419 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4077429 ANRJQJLLOVPYIQ-AGHHOFFYSA-N 549.411 5.119 5 1 KKBF COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)CC3)nc(N)c2cc1OC 28397648 BQFSQFULCOIMJS-UHFFFAOYSA-N 605.720 5.714 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529609 PFTOPROBKUKIKJ-IVUOSGLUSA-N 531.696 7.407 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 29333273 DPFGASYZVYNHMO-NOUICNGKSA-N 649.727 7.555 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 84709915 FHGWDMFEZYHUHJ-GIJQJNRQSA-N 614.655 5.170 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCOCC1 95579100 HMGVYJYEJFWFAS-KVQDIILNSA-N 561.564 6.256 5 1 KKBF Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1Cl 95583791 UDSHMSKVFCABTF-UHFFFAOYSA-N 507.015 7.076 5 1 KKBF CN1CCN(c2cc(Cl)c(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)cc2[N+](=O)[O-])CC1 95584480 WAOVAJCAKPXMIZ-UHFFFAOYSA-N 508.003 5.529 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2c(C)ccc(C)c2C)C(C)(C)CC=C1 140203438 UCGGIODJLWGWGY-FOHJNKRASA-N 530.840 11.938 5 1 KKBF C[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4nc(c(-c5ccc(C(F)(F)F)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150539998 NXFCXOIWXVEODA-UHFFFAOYSA-N 983.114 14.311 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(C5CC5)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165382046 AJUSRTLHUTUGAZ-UHFFFAOYSA-N 884.500 8.638 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@H]3C 254076566 IWKYEJKHXKRZIJ-XZBFUYKUSA-N 606.723 7.209 5 1 KKBF O=C(O)c1ccc(-c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)ccc2F)cc1F 587138572 NDBBXGUVJVLHBZ-UHFFFAOYSA-N 604.521 7.155 5 1 KKBF CNc1cccc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c1 587233251 LBECDSZZGZNWIV-UHFFFAOYSA-N 553.574 7.221 5 1 KKBF CCOC(=O)c1c(-c2ccccc2Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617522 JYOFFKMVZYWTTA-UHFFFAOYSA-N 574.409 5.492 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587691627 HGDKIOLPVGBKTD-OWJWWREXSA-N 503.799 6.593 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744347 DHGHBRCLLGWGGU-ODCWNRFASA-N 513.363 5.499 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cccnc1-c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677372 PZZMCYWCBQCNTH-MUUNZHRXSA-N 563.532 6.481 5 1 KKBF C[C@@]1(c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963090251 ILOXTRWURHABFS-DUAROTRBSA-N 743.281 8.789 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc(F)ccc2F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241580 VXNSZFKHHMLUMR-VVFBEHOQSA-N 685.514 6.553 5 1 KKBF O=C(O)CCC[C@@]1(C2CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242339 YFQIPFOOQMAUGH-ZOYWYXQUSA-N 631.594 5.329 5 1 KKBF O=[N+]([O-])c1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc([N+](=O)[O-])cc45)c4c[nH]c5ccc([N+](=O)[O-])cc45)cc3)c3c[nH]c4ccc([N+](=O)[O-])cc34)c2c1 1772588901 PMBORWBKHHPLGX-UHFFFAOYSA-N 746.696 9.605 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc(Br)cc3)c2c1 1857636475 MSHDSHZGLHXKOO-MHZLTWQESA-N 570.940 6.701 5 1 KKBF CC(C)(C)c1ccc(Cc2[nH]c(=N)n(CC(=O)Nc3ccc([N+](=O)[O-])cc3)c2-c2ccccc2Br)cc1 1857646611 VNVLIGYZPZEORU-UHFFFAOYSA-N 562.468 6.160 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356649574 QFZIMEWBQHXJSN-CXNSMIOJSA-N 621.006 13.183 5 1 KKBF CSc1ccc(OC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 13740482 TXUSMUFYBFYEOX-WACWWXQISA-N 502.589 5.411 5 1 KKBF CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 27550399 MQKFZMQASQSECM-UHFFFAOYSA-N 513.510 5.015 5 1 KKBF CC1=CC=CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 40164409 HBHHQQIZEXNSHZ-DDPYIMBKSA-N 550.871 11.209 5 1 KKBF endogenous,in-man CCCCOc1ccc2c3ccnc(/C=C/c4ccc([N+](=O)[O-])cc4)c3n(CCCc3ccccc3)c2c1 40936237 VWRFSYJWHSBUPB-QGOAFFKASA-N 505.618 8.080 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@]34O[C@@]3(C)C[C@H](O)CC4(C)C)C(=O)O2)[C@@](C)(O)C1 71789125 UYRDHEJRPVSJFM-YGLVDFNQSA-N 630.822 7.208 5 1 KKBF in-vivo CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C\[C@@H]2[C@H](C)CC=CC2(C)C)C(C)(C)CCC1 95913830 LNGCBXNZYMPNCA-QTQXLUJTSA-N 536.888 12.318 5 1 KKBF biogenic,in-vitro CC(/C=C/C=C(C)/C=C/[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 100772044 VIOJJXRZEGPFSJ-PCRDRLSISA-N 618.899 7.924 5 1 KKBF endogenous,in-man O=C(NC1CCN(C2CCC(F)(F)CC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1 114328474 IZPJDEVSLUINKO-UHFFFAOYSA-N 558.538 5.225 5 1 KKBF C/C(=C\CO[C@H](COC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)CO[P@@](=O)(O)OCC[N+](C)(C)C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 150564558 KYCNMSJZRALPPU-SNTDYBDLSA-O 815.279 13.999 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1C)Cc1ccccc1C 253637289 DZYFZMCXVUMBKW-URZIEALYSA-N 693.118 9.315 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 253805098 IOIXJEKOVJSZRM-RVMYQOBZSA-N 979.561 7.646 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)C(CCC(=O)O)=C3C 263636770 IJIGJCAZDIDCEH-HKBQPEDESA-N 590.680 7.164 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1 473113185 HTSMDVRAOTZYSQ-ZYIRWWKFSA-N 726.919 7.263 5 1 KKBF Nc1ncc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cn1 587254098 GGYSHYDEPQGKQO-UHFFFAOYSA-N 541.523 5.551 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21 587694172 OORJCJBVDRJETI-WVDJIFEKSA-N 520.182 5.534 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1 587748856 WUQIWVXSXVQNJM-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc([N+](=O)[O-])cc1 587749198 CNZWXCOMBHUWTM-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc(Cl)cc([N+](=O)[O-])c1OC)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962722982 ZJEGZAIKLDBTNZ-AREMUKBSSA-N 564.944 6.255 5 1 KKBF COC(=O)c1ccc(-c2ccc([C@H]3NCC4(CCOCC4)c4cccc(C(F)(F)F)c43)cc2)cc1[N+](=O)[O-] 962951637 FRBNCWVNFBHNST-RUZDIDTESA-N 526.511 5.808 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963068031 HUEWOKPTMGOARB-RSULNRRMSA-N 650.772 7.449 5 1 KKBF C[C@@]1(c2cc(F)c([N+](=O)[O-])cc2Br)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963205824 YKERXMXPKLGYRU-YZNIXAGQSA-N 621.415 6.613 5 1 KKBF Cc1cc(Oc2ccc([C@@]3(C)c4cccc(Br)c4CCN3C)cc2[N+](=O)[O-])ccc1Cl 963281625 TXVCXPADYYBVHY-DEOSSOPVSA-N 501.808 6.863 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CC=C(C)CO)C(C)(C)O)C1(C)C 2356585672 YMLLDNCZCPDJIV-ZYIRWWKFSA-N 705.124 13.880 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C 2356606842 GVOORTVDJMSUHI-BVCQTOFBSA-N 584.885 9.518 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1CC(C)C 2356817817 DNPRIYMVZCTVPK-FFLCEETJSA-N 799.113 12.584 5 1 KKBF O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 2970384 PYPZALMVVHDUDH-UHFFFAOYSA-N 522.552 5.841 5 1 KKBF CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1 14947417 YITSBGUNCGEFBD-UHFFFAOYSA-N 629.798 6.608 5 1 KKBF NCCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27650739 CBTZOSKLOFMWBV-FEZSWGLMSA-N 502.449 6.820 5 1 KKBF CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104323463 FLLPKWGNVJZLJN-AUSIDOKSSA-N 605.644 5.658 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105175886 VNCODIPFZKDMFB-FBESYSLLSA-N 513.642 5.815 5 1 KKBF Nc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)sc2cc(Br)ccc12 587032135 RLAAVKCFHHXDQI-UHFFFAOYSA-N 598.434 7.071 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587180461 OZHUWXJGIHGTOF-GDLZYMKVSA-N 829.436 8.397 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)nc3c2)cc1 587272650 XDYMYKSXKKQLLW-UHFFFAOYSA-N 516.535 5.740 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587481408 LWXCHUDQIHVNGJ-GWHBCOKCSA-N 632.715 10.389 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2OC)c([N+](=O)[O-])c1 587842630 VEHJKDVPGGMFLL-OQRWROFFSA-N 622.513 5.951 5 1 KKBF C[C@@]1(c2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966793 ADNRWYNNQAFRPN-HJPURHCSSA-N 543.737 6.488 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1C[C@H]1c1ccc2c(c1)OCO2 962987994 NOUVSGFTNHUCSF-HKJHHPENSA-N 689.548 7.353 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@@]1(C4)c2ccccc2CCN1C(=O)COc1cc(Cl)c(C=O)cc1OCC)[C@H](CCC(=O)OC)[C@@H]3C 962991042 SLDGFJJFOPEWDA-CUPNNXSESA-N 892.497 10.576 5 1 KKBF Cc1c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 963188412 WLVAPRTWTSRWHC-QKKBWIMNSA-N 547.873 5.340 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2 963219516 HQYAPQAJVXTXEW-VHWSAHOASA-N 854.913 8.204 5 1 KKBF COC(=O)Nc1ccc([C@@]2(C)c3cc(O)ccc3C[C@@H](C(=O)OC)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1 963381301 UNLSXWUKJLZWTM-ZJJOJAIXSA-N 637.645 6.091 5 1 KKBF O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2Cc2ccccc2)cc([N+](=O)[O-])c1 1857597631 NCEWDOREDOGEOD-UHFFFAOYSA-N 516.366 6.409 5 1 KKBF O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 1857635571 GIWUISXAOWQNEE-UHFFFAOYSA-N 869.866 8.817 5 1 KKBF CO[C@@H]1O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](OC)[C@H]1OC 2356640191 RHSITNWTDJESCJ-XRNKNFEJSA-N 745.054 10.067 5 1 KKBF CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)N(c1ccc([N+](=O)[O-])cn1)O3 2356835804 FYACXXKILCLQNE-PUZHOYKJSA-N 549.756 7.267 5 1 KKBF COc1c(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)O)cn(C3CC3)c12 29123465 AQGXTLILNHITKU-VWLOTQADSA-N 607.038 5.656 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 100781551 QOXCNWZDKKXAOL-DIJBRWTMSA-N 636.914 6.879 5 1 KKBF endogenous,in-man CCCCCC[C@H](C)CCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 150595216 RUDBJYGESDFYQH-BWKBBIPMSA-O 769.166 12.004 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(C)cc4c(=O)c3c2)[nH]1)C(C)C 223856294 CZXBJRUXKNCXAX-YVYLOCOQSA-N 794.910 6.123 5 1 KKBF O=C(O)c1cc2[nH]c(CCS(=O)(=O)c3ccc4c(c3)CCC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586920315 IANGANIXPITPIS-UHFFFAOYSA-N 580.618 5.350 5 1 KKBF Cc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587627951 MVFPUXGKQDQFHM-UHFFFAOYSA-N 672.494 8.469 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 936070140 JRHJXXLCNATYLS-XBXXXXEBSA-N 584.885 9.615 5 1 KKBF in-vitro CC(=O)Nc1ccc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(OC(=O)c2cc(F)c(N(C)C)c(F)c2)c1[N+](=O)[O-] 961779558 UBAFETZLFZVEMF-DHUJRADRSA-N 679.721 6.531 5 1 KKBF COc1cc2c(cc1OC)[C@]1(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc31)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2 962720591 UTVLMEILTQNWES-VQEMNGCCSA-N 560.500 5.342 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@]2(N1)C(Br)=COc1cc(Cl)ccc12 963014734 JVHWBMLSJUTFKR-HVNZXBJASA-N 598.884 6.360 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(N1)C(c1ccc([N+](=O)[O-])cc1)=COc1cc(O)ccc12 963174028 FSTZEUUBHYZJJM-URXFXBBRSA-N 532.858 5.249 5 1 KKBF COC(=O)c1ccc(OC(C)C)c([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963211184 BCXXQLSMTDMZEU-LUPQGNFSSA-N 711.680 6.306 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2)(c2c[nH]cc2-c2cccc(Cl)c2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219059 GPGWMPGTZQJYPD-GVICWXJLSA-N 791.600 9.063 5 1 KKBF Cc1cc(C)c(Oc2nc(NC3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)nc3ccsc23)c(C)c1 1772585120 ZFIXWYXYKHCNHB-UHFFFAOYSA-N 503.628 6.394 5 1 KKBF COc1c(OC[C@@H](O)CN(C)Cc2ccccc2)cc2oc3cc(OC[C@H](O)CN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772635517 BPSBZTGFMLTAST-GPOMZPHUSA-N 764.960 7.421 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053115 UWXNYYRLMNLYLN-IFMALSPDSA-N 519.863 5.555 5 1 KKBF O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 13487955 FTPNDTDWYBYXCF-MUUNZHRXSA-N 507.502 5.853 5 1 KKBF N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(F)cc1 28638746 WPZRVXGCRVIMRZ-PMVKFFBRSA-N 604.594 6.515 5 1 KKBF COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(N)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3)ccc2c1 73310547 LCXIDTWJFVSWNI-MUUNZHRXSA-N 533.606 5.149 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558958 YJNNDVPQXNNREQ-XAGXQCMXSA-O 777.057 11.236 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3c(OC)c(OC)cc4c3cc3c5c(c(OC)c(OC)c(OC)c54)CCN3C)cc1)N(C)CC2 85977197 JCGKTYHBUICHCO-PMERELPUSA-N 694.825 7.610 5 1 KKBF C=CC1=C(C)c2cc3cc(C)c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)[nH]3 86039303 KUXRIWWCFXJLCK-UHFFFAOYSA-N 564.686 7.038 5 1 KKBF Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc([N+](=O)[O-])c2)cc1 96284669 XIECAWZMGITCAZ-UHFFFAOYSA-N 671.772 6.779 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c-5c5c9c%10c(c%11c%12c%13c%10c%10c%14c%15c%16c%17c%10c9c8c-%17c8c7c7c9c%10c%17c%18c%19c-%10c(c-%15c%10c%19c%15c(c=%12c%12c-%11c2c2c4c4c6c7c%17c4c4c2c%12c%15c%184)[C@@H]%10[C@@H]%13%14)[C@@H]%16[C@H]89)[C@]53C1 150578248 RBQIUJLLUISZIU-POZLNVJRSA-N 796.823 14.225 5 1 KKBF CCN(Cc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1)C(=O)OC(C)(C)C 165294045 OINNEKFOBWWTFT-UHFFFAOYSA-N 953.559 9.744 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@@H]43)cc1CC2 169333569 GSNBFVUNURCXIQ-YZNAZWRISA-N 586.820 7.221 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)OCC)[C@H]3C 169664082 QVHZEQUUQJONAZ-FMVBGNPTSA-N 634.733 6.778 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 253740205 UNNYHGFSXOIDCD-IEVVQVBSSA-O 786.899 5.577 5 1 KKBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]2)cn3C2CC2)C1 587172286 FBCGQJDDKVSTQJ-IBGZPJMESA-N 685.712 6.618 5 1 KKBF Nc1c([C@@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587343083 RPABPZWCSZEYIV-IRPSRAIASA-N 510.477 6.071 5 1 KKBF CC1(C)[C@H]2CC[C@@]3(c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]1C2 963220033 UZQWXHKNODMOBM-NHHNKQGXSA-N 613.623 6.120 5 1 KKBF CSc1ccc([C@@]2(c3ccc(CN4CCSCC4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963235947 MFDJYWZTLFGOJC-VCRWUWJOSA-N 818.930 8.032 5 1 KKBF CC[C@@]1(c2cc(F)cc(Br)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240873 SQTWILQJLFKLED-VCTRWQRLSA-N 706.477 7.024 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H](O[C@@H]3[C@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@]4(O)[C@H](O)C=C[C@@H]2[C@]34O)[C@@H](C2(c3ccc(O)cc3)CCC3(CCCC3)CC2)[C@@H]1O 2356355666 VEZYYKFJWUTUML-LSGYXYMDSA-N 845.002 5.615 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=C1C=C(CC[C@H]2C(C)=C[C@@H](O)CC2(C)C)C(=O)O1 2356566636 OIYDWWVQMPRJQY-UEHMVRIRSA-N 598.868 9.492 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@@H](C)CCC1=C(C)CCCC1(C)C 2356665415 GMIFARVLXYYPTL-KUFVUHJUSA-N 556.919 11.881 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@@]12O)c1cc(O)ccc1[C@@]675)[C@]34O 2356778161 NQIQDWXRSDDKDA-ZLTQXEFMSA-N 857.013 5.547 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(=C(C)C)CC[C@@]1(C)O 2356820929 FPMYHSUBVJYCMZ-IOLBBIBUSA-N 552.887 11.743 5 1 KKBF CC(C)(c1ccc(OCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)c1ccc(OCCCCOc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1 28862003 GWMFBFMKJJVKHA-UHFFFAOYSA-N 718.733 9.147 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@]1(C)C6=CC=C(C(=O)OC)[C@@H]1C(=O)OC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 58635650 SYPZLMPHAXOBHY-PARSGDLGSA-N 690.797 6.048 5 1 KKBF COc1cc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO[P@@](=O)(O)Oc2ccc([N+](=O)[O-])cc2)ccc1O 72106483 KXZCBJVJOVTJEH-VIZCGCQYSA-N 681.499 5.276 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)CCCC3(C)C)C(C)(C)C[C@H](O)C1 85925677 LLQCIZOXARRMDO-ZMLCYSRUSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 100781554 QOXCNWZDKKXAOL-STRJBJGNSA-N 636.914 6.879 5 1 KKBF endogenous,in-man COc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105163278 PRYSMTWUDCUGKK-VBXGJKEFSA-N 529.641 5.516 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CNCc4ccc(/C=C/C(=O)NO)cc4)cc3)cc12)c1ccccc1 138918091 PAHIRCOTELPEBD-RDOKFVIMSA-N 518.621 5.606 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164078808 XFPQNIKELXRRAD-UHFFFAOYSA-N 654.690 6.763 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165414405 LXBYDAGMYGQBQI-UHFFFAOYSA-N 903.934 8.614 5 1 KKBF COCCOCCOCCN1C[C@@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@H]2[C@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@@H]68 169360048 RUVYRIQIZSSHIP-DPBLHBNUSA-N 915.963 14.302 5 1 KKBF CN1CCN(C[C@H](O)COc2ccc([C@@H](c3ccc(OC[C@H](O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc34)cc2)CC1 299807554 UKMGJYUOWHBOTN-IOKBPBQXSA-N 688.913 5.147 5 1 KKBF O=C1CC[C@H](C(O)(c2ccccc2)c2ccccc2)N1c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(N3C(=O)CC[C@@H]3C(O)(c3ccccc3)c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2 299845118 NKQAMMLYFSGHBL-YZCGSYMESA-N 993.180 12.853 5 1 KKBF O=C(O)c1cc(Br)cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587171959 CRUQWZJESAZCJP-UHFFFAOYSA-N 803.620 8.457 5 1 KKBF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)n1 587620503 DQCHFBXHXQPPOX-UHFFFAOYSA-N 663.665 5.100 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587691843 IYZTWHPBTNIHFV-IZHWHUGBSA-N 503.799 6.593 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587743217 ABEHCDFFUUVFDY-NPMXOYFQSA-N 549.441 5.177 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587746065 IWOHYPVTUNALTJ-MQNRADLISA-N 515.379 6.016 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1 936069796 JJPMVSRTRMLHST-SLXDMUEDSA-N 584.885 9.684 5 1 KKBF in-vitro CC(=O)Nc1ccc([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c(OC(=O)c2cc(F)c(N(C)C)c(F)c2)c1[N+](=O)[O-] 961779565 UBAFETZLFZVEMF-PGUFJCEWSA-N 679.721 6.531 5 1 KKBF COc1ccc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1COc1ccccc1[N+](=O)[O-] 963088348 FAZLWUVJYUXEFM-HPJJWIKHSA-N 676.769 8.575 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1)c1cccc([N+](=O)[O-])c1 963092691 LERMOTXUCQJBFX-KBWDKOKWSA-N 710.786 9.360 5 1 KKBF CC1=C[C@@]2(C[C@H](C)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963218372 RVXVGXQSMVYBAB-BWVNHPAKSA-N 599.596 6.041 5 1 KKBF COc1ccc(-c2nn3ccnc(Cl)c3c2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963226745 PYVNPQHEEWRKMJ-CMVGPNDKSA-N 793.145 6.939 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc3cc([N+](=O)[O-])ccc3o1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816573 DZJZKCUQRPQRFZ-PMERELPUSA-N 539.544 5.371 5 1 KKBF COc1ccc(C(=O)COc2c(OC)ccc3c2c[n+]2c4c3ccc3c5c(cc(c34)CC2)OCO5)cc1C(F)(F)F 1857537179 OLOJDUGWFGKOTI-UHFFFAOYSA-N 562.520 6.016 5 1 KKBF COc1c(Br)cc(Br)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(O)nc23)o1 1857639294 BXXABCKKFWWRMB-MDZDMXLPSA-N 581.220 6.208 5 1 KKBF COc1cc(O)c2c(c1)[C@H](O)[C@@H](c1cc(OC)cc3oc4cc(C)cc(O)c4c(=O)c13)OC(=O)c1c(O)cc(C)cc1O2 2356807760 YCCSGAVEZMMPHC-QCENPCRXSA-N 586.549 5.434 5 1 KKBF CCN(CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc(NC(=O)c5cc6cc([N+](=O)[O-])ccc6[nH]5)ccc4[nH]3)ccc2[nH]1 5939650 PRFQKPYVMNLKAM-UHFFFAOYSA-N 620.670 5.615 5 1 KKBF CCCCCCC(CCCCCC)CCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC 28231874 YOTNSUVVHVDSAH-MGBGTMOVSA-O 608.906 9.316 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84615364 VRVWUIMYYASGCX-KXVFYNJYSA-N 716.780 6.174 5 1 KKBF COc1cc2c3c(c(-c4c5c6c(cc7c(c6c6ccccc46)OCO7)CCN5)c4ccccc4c3c1OC)N(C)CC2 85836008 UZBUIVOSTNCVMA-UHFFFAOYSA-N 554.646 7.673 5 1 KKBF O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 95609584 RBAIFMWPSHMMFE-URLMMPGGSA-N 771.846 5.023 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169297541 SPVLXLKDUQTNJT-XLWGAEFPSA-N 579.584 5.452 5 1 KKBF CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 169304229 DRYDFCTXPZWATR-AWAFAFIPSA-N 790.409 9.654 5 1 KKBF O[C@H](C[C@H]1CCCCN1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc12 169338416 PFRGLNYKQINQSQ-SPLOXXLWSA-N 531.210 7.102 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 255191758 ABTRFGSPYXCGMR-VCMWODELSA-N 552.887 11.743 5 1 KKBF COc1ccc(C)cc1N1C(=O)[C@@H]2ON(Cc3ccc(CC(N)=O)cc3)[C@H](c3c4ccccc4c(Cl)c4ccccc34)[C@H]2C1=O 299816196 SXJXYJHWTUANAW-SNTUXTEOSA-N 620.105 6.038 5 1 KKBF COc1ccc2nc3ccc4ccn(CCCN5CCC(C6CCN(CCn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377364992 UIEBPKHLRHVRNW-UHFFFAOYSA-N 730.957 9.530 5 1 KKBF COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)N(C(=O)c3ccc(OCc4ccccc4)c([N+](=O)[O-])c3)C2=O)cc1OC 473086969 DMTHFUKCGKGRJN-UHFFFAOYSA-N 624.602 5.328 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 587119375 TYOOCPDCLRBTSU-ZDUSSCGKSA-N 533.583 6.988 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587138625 NLJGSIYYOXQIRC-MHZLTWQESA-N 558.516 6.711 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579087 YHIRCXKZSXXBBN-JFLYWUOVSA-N 565.534 5.613 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692870 LXXXUZHUAOWZNG-RXBISOJRSA-N 556.819 6.350 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)N1 587753952 XGMGBMZPKMGNJX-ADJCPOCHSA-N 567.411 5.838 5 1 KKBF COc1ccc(OC)c2c1CC[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]21N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962978016 QDRTVCUENAOKDT-IQLKFUDHSA-N 544.938 5.116 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(c3ccccc3CC[C@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963015576 UONCVCLEHVQWRZ-MQHRBSSMSA-N 626.496 7.508 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 963136349 FGKSQKDSUMDVGT-FXAWDEMLSA-N 570.674 6.148 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963189816 QHBLNIMWIOCFKE-CMVGPNDKSA-N 627.074 7.455 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@H](CC1CCN(Cc3ccccc3)CC1)C2 963219504 HQYAPQAJVXTXEW-SMWLAGIWSA-N 854.913 8.204 5 1 KKBF CCOC(=O)CSc1nc(O)c2c(n1)NC1=C([C@@H]2c2ccc([N+](=O)[O-])cc2)[C@]2(CC(C)(C)C1)NCCc1ccc(O)cc12 963352158 JVKVATIDCCRQTB-WBBHLRKXSA-N 603.701 5.124 5 1 KKBF CCOc1cc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)OC)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1O 963366298 JXZVWPUUCHLFRR-SMCANUKXSA-N 610.619 5.843 5 1 KKBF Cc1ccc2nc3c(cc(C(=O)NCc4ccc(C(F)(F)F)cc4)c(=N)n3[C@H](C)c3ccc(Cl)c(Cl)c3)c(=O)n2c1 1857762430 XLVGAZZREBDDOY-MRXNPFEDSA-N 600.428 6.302 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@H](O)CC[C@@H]3[C@@H]4CC[C@H](O)[C@H](C5(c6ccc(O)cc6)CCCCC5)[C@@H]4O[C@H]1[C@]32O 2356476051 ZGIMQYCMNMBRAR-BGFOWDSMSA-N 749.857 5.224 5 1 KKBF CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@H](CC(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1 2356844828 AKLVTOVHAXAATO-RRFVUZEHSA-N 586.770 6.602 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(CC(=O)O)c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)OCC)[C@H]3C 2356872883 ZBVQEWYTGAMURR-QPPBQGQZSA-N 580.729 7.443 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(Cl)cc2)c(C(=O)c2ccccc2)c1 29335272 SWSSURKFRCGQOX-HEHNFIMWSA-N 620.061 7.962 5 1 KKBF C[N+](C)(CCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49783923 XTRPSXGQBIMFFV-UHFFFAOYSA-N 620.794 5.598 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c(OC)cc2c(c1O)c(=O)c1ccc(OC)c(OC)c1n2C 85561868 DRQKNTLMXYUGTO-FQEVSTJZSA-N 557.599 5.636 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(CSC2=C(c3ccc(Cl)cc3)S/C(=C3\SC(SCc4ccc([N+](=O)[O-])cc4)=C(c4ccc(Cl)cc4)S3)S2)cc1 95549897 DIOJIILCQFHBDW-QNEJGDQOSA-N 759.830 12.716 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 95579099 BNRNTKBDBJYMAU-MUGXBBEHSA-N 510.041 6.781 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccco1 103211018 DVISCCMJKAMYAL-VWLOTQADSA-N 527.540 6.160 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3ccc(C(F)(F)F)cc3)c2cc1OC 105150616 ASXBEXBKKALMSM-UHFFFAOYSA-N 568.556 5.513 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 169346523 NWWHKSSGDQVPGL-JGSZSMOZSA-N 805.076 7.264 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c(O)c3c(=O)c4cc(OC)c(O)c(OC)c4oc23)cc1OC 205698306 LUAZSWNEXGNYAX-JOCHJYFZSA-N 590.581 5.295 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(-n4cccc4)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587052828 OTKZVFOWELEWNE-UHFFFAOYSA-N 547.954 6.956 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587138539 LMKDOMUPBKWQHU-XIFFEERXSA-N 615.615 7.899 5 1 KKBF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c12 587168930 SQVQMEKGVUXGBZ-UHFFFAOYSA-N 501.478 5.920 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c(OC)c1 587221137 UBMVSHHUTRFXJY-QLKFWGTOSA-N 711.818 10.094 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)CC1 587860588 YKCAGWXMGMLXGH-UHFFFAOYSA-N 590.464 5.909 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2cccn2-c2ccc([N+](=O)[O-])cc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471486 DIPANPYTYVRAKT-XLJNKUFUSA-N 621.049 6.784 5 1 KKBF CC(C)c1nn(C)c2c1[C@@]1(CC(C)(C)CC3=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N3)NCC2 962923913 ZFHDTJXEAUPOMJ-JDXGNMNLSA-N 512.658 6.146 5 1 KKBF COC(=O)c1ccc(OC(C)C)c([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963211187 BCXXQLSMTDMZEU-WLMPYFOXSA-N 711.680 6.306 5 1 KKBF O=Cc1ccnc(-c2cc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)ccn2)c1 963217279 PMPDAHKSBRMUAA-XDFJSJKPSA-N 687.621 5.828 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(c3ccccc3-c3nnc(-c4ccc(Cl)cc4)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221066 JYMONMFORFHPOP-FJOUAFLFSA-N 768.138 7.852 5 1 KKBF CC(C)[C@@]1(c2ccc3nc(O)oc3c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226431 NXBXSLYJZKSDCG-JCVFDAPQSA-N 680.626 6.215 5 1 KKBF Cc1cc([C@@]2(C3CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F 963243120 ZTHVOKYZUSFJQW-YTWZBVJHSA-N 653.619 6.570 5 1 KKBF CCOC(=O)CCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 1857562685 ZUEVVXVZOPNHSY-UHFFFAOYSA-N 550.648 6.856 5 1 KKBF CCC(C)=CCCc1c2c(c(O)c3c(=O)c4cc(O)c(CCC=C(C)C)c(O)c4oc13)C=CC(C)(C)O2 2356599962 SJYULZZFRCORPR-UHFFFAOYSA-N 504.623 7.435 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@H](O)CCC1(C)C 2356661625 JNTVTBGQHNNOKM-RQZLSLKTSA-N 572.918 10.419 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158657683 OPKXZCVOIRTENR-CXNSMIOJSA-N 801.985 9.192 5 3 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055456 MHIWPCKPTGAMGU-JTHBVZDNSA-N 558.772 5.148 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2 27658002 YFJYEVREPDGYRF-UHFFFAOYSA-N 631.689 6.266 5 1 KKBF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21 44281091 WOYHVLDENCIVMO-NDEPHWFRSA-N 575.065 5.928 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 85965464 DJOWTWWHMWQATC-OJNPNFPSSA-N 602.900 8.713 5 1 KKBF endogenous,in-man COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)c(CO)c3C2)cc1OC 95539856 GRXXZSVDGIEXKG-HLWFNZBFSA-N 823.037 6.147 5 1 KKBF COc1ccc(CCNc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1 105139290 VABFTJISSCQPHT-UHFFFAOYSA-N 630.746 5.796 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105162906 UBQYLCARWXTOIO-QLCLTIAVSA-N 520.033 6.118 5 1 KKBF COc1ccccc1CNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105198888 CWOIOUZCLKZHNR-UHFFFAOYSA-N 564.454 7.770 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCC(NCCCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1 138923119 MFXVQGAELMATQY-HSZRJFAPSA-N 555.727 5.418 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 144931849 CJPVGWWWFOEZJV-FOBJUVIXSA-N 540.920 13.220 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238762864 YLUXLUFFYJRWAP-MQRXTBBVSA-N 901.246 13.722 5 1 KKBF COc1ccc(N2C(=O)[C@H]3[C@@H](c4cc5ccccc5c5ccccc45)N([C@H](C(N)=O)c4ccccc4)O[C@H]3C2=O)cc1 254110984 APJOSNPABOIIJL-SYQUUIDJSA-N 557.606 5.075 5 1 KKBF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587070013 OKEAGPUFVUXKHO-MRXNPFEDSA-N 539.975 5.783 5 1 KKBF C[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199375 CYVILJHGPBOJKD-FQEVSTJZSA-N 651.675 7.787 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@H](C(=O)O)c3ccc(C)cc3)c2c1 587617627 HOHFXWYGJSEYKJ-AREMUKBSSA-N 606.056 6.731 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(OC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c2c1 587620912 JYZUPANDQLXAMN-UHFFFAOYSA-N 766.701 7.149 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587670862 UPWDZBHQFMJAPL-UHFFFAOYSA-N 614.680 6.176 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCC(C(F)(F)F)CC2)N1 587722843 UCRTUQICQPLMHR-LAJNKCICSA-N 516.333 5.899 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C 587860332 UAKKUFOXNRQGIS-UHFFFAOYSA-N 561.447 6.571 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 587866794 PUNIUYFDWAFWFU-UHFFFAOYSA-N 560.554 6.283 5 1 KKBF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587935343 IIQBXLXDLANTJY-HOLBHBGLSA-N 536.540 5.691 5 1 KKBF COc1ccc([C@@H]2c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1COc1ccccc1[N+](=O)[O-] 962569431 GVEMIZUDCOBZCH-BNHMMOKISA-N 657.679 6.927 5 1 KKBF COC(=O)c1ccc(N2CCN(C[C@]3(c4ccc(C)cc4)c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1 962635082 TUXWCTZYQVUQBF-OCZFFWILSA-N 686.762 5.205 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1ccc3ccc4cccc5ccc1c3c45)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673958 LKODSFAPAGDZNQ-JGCGQSQUSA-N 565.591 8.408 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2)(c2cccc(F)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216644 CANIJWQOWCVYGW-WLFXDIPCSA-N 693.615 7.039 5 1 KKBF CC(=O)Oc1cccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963904713 RVUWESDJBWMLHO-NJHZRGNWSA-N 560.603 5.757 5 1 KKBF COc1c(OCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857549862 AVENQSVCQAKYLO-UHFFFAOYSA-N 533.665 6.608 5 1 KKBF CC(C)=C[C@@H]1C[C@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 2356478767 QSAFXQIKPWJREW-QCNWMPOZSA-N 620.610 7.038 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C 2356587502 NESMADWTULLJTN-LHEWISCISA-N 548.855 11.133 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481682 ZSGLXXPLBAZIKR-UHFFFAOYSA-N 551.213 7.503 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4208825 GKCVDGZKHKQGNA-ISKFKSNPSA-N 579.915 5.572 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3cc(O)c4oc5c6c(cc(OC)c5ooc4c31)CCN(C)[C@H]6C2 42804349 JDYVOSPQSXHMKP-DQEYMECFSA-N 594.664 6.926 5 1 KKBF CCOC(=O)[C@H](Cc1cc([N+](=O)[O-])c(Oc2ccc(OC)c(Cc3ccc(OC)c(C(C)C)c3)c2)c([N+](=O)[O-])c1)NC(=O)C(F)(F)F 49917989 GDKDVSLQKDESOO-QHCPKHFHSA-N 663.602 6.179 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccccc4F)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174773 WVTBWYCLNIYQIH-UHFFFAOYSA-N 513.554 6.602 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85560637 ORJYHUZZUPRLIN-UJBKIRDYSA-O 837.197 13.245 5 1 KKBF endogenous,in-man NC1CC[N+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1 95613168 STADNAVZDNIDMI-LFHILHRMSA-O 780.868 6.231 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@@H](O)C1 100778238 DJOWTWWHMWQATC-IOCRBIMZSA-N 602.900 8.713 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 103171101 OSRYQVAQOURJRZ-RUZDIDTESA-N 527.005 7.987 5 1 KKBF C1=C2C[N+]3(Cc4ccccc4)CC[C@@]45c6ccccc6N6[C@H]7OCC=C8C[N+]9(Cc%10ccccc%10)CC[C@]%10%11c%12ccccc%12N([C@H](OC1)[C@H]([C@@H]2C[C@@H]43)[C@@H]65)[C@@H]%10[C@@H]7[C@H]8C[C@@H]%119 169289641 IXWVDIIFVCHSRO-YUYRSPDISA-N 767.030 7.697 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360362 VWMQAEAFYYKUER-FXCIPXLPSA-O 822.932 6.422 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627422 KRBNKYDQYZVRLA-OXKHLINPSA-O 799.148 12.522 5 1 KKBF C1=C2C[N@@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@@+]3(Cc4ccc5ccccc5c4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 253634894 VYFNVSCLXKFRFB-BDHXKQCBSA-N 869.166 10.368 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(CCCN7C(=O)c8ccccc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endogenous,in-man CC[C@@H](C)c1ccc(NC(=O)c2c(C)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587620893 IXPNWDZGHHVZIG-MRXNPFEDSA-N 536.610 5.960 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744466 BSMUNPCCZGLNLD-PHZMSIOZSA-N 742.689 8.368 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587750095 GKONQKKKEQUVHB-OLRZCDJHSA-N 553.428 7.117 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963037817 LOUQFBZQGUMSAX-YDYNHKSESA-N 638.648 7.951 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCOc3ccc(OC(F)(F)F)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213239 GPOYRSOOMQNVKI-UBOZLPQGSA-N 707.570 6.394 5 1 KKBF Cc1c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2n1CC(C)C 963228986 GEGQZBQXNSEIQN-VBTAUBHQSA-N 690.709 7.478 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C 2356606843 GVOORTVDJMSUHI-CRWZQZBNSA-N 584.885 9.518 5 1 KKBF CC(=O)NCCCCCCCCCC[C@H](COC(=O)c1ccc(C)cc1C(=O)OC[C@@H](CCCCCCCCCCNC(C)=O)[N+](=O)[O-])[N+](=O)[O-] 2356859645 BMUCPSUAIRUHMV-CZNDPXEESA-N 720.905 6.893 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158659058 CYNSVOGBVFVSMI-LYINUXIMSA-N 830.039 9.972 5 3 KKBF CC[C@@H](O)CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 776442 DDYAYXVQSYLFTQ-HXUWFJFHSA-N 551.983 5.659 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2c(Cl)cccc2Cl)cc1 2480725 UCDUYGJCCIHOOU-UHFFFAOYSA-N 546.794 6.858 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccccc3F)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 2482506 HHZPKSGDOJEUIK-UHFFFAOYSA-N 517.513 6.012 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 26637703 XETGFITVYCWVGB-SYWZTQOGSA-N 567.086 5.882 5 1 KKBF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 82147887 WPERAVLXJIQBCB-OPAMFIHVSA-N 513.520 5.991 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562866 HRMALTFIOKWNFH-OAOYNTJZSA-O 831.149 12.573 5 1 KKBF endogenous,in-man C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238734397 WBNITDSKOQLWIO-WTCNVBDMSA-N 813.184 14.250 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 253806660 NWWHKSSGDQVPGL-XOXYZACGSA-N 805.076 7.264 5 1 KKBF CCC[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1OC 299825193 XHDJMSMSWIVCGY-VGOCBJJDSA-N 621.654 5.099 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(C)C 586923176 ZUAWKWFQVBVQQY-LIBLNBMGSA-N 715.228 8.847 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587051626 QHVPEHHWXKNYJB-UHFFFAOYSA-N 583.383 8.079 5 1 KKBF CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(Br)cc3)C[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 653726361 CGUHFFDWAQYNQM-DEOSSOPVSA-N 521.371 5.350 5 1 KKBF O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCSc2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 962711896 SYYBHVKEYXVJPX-ISKFKSNPSA-N 599.400 6.540 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)NCCc2ccc(C(=O)N(C)C)cc21)[C@@H](CCC(=O)OC)[C@@H]3C 962930173 KUFHMFYOYUPLET-KLAGJIIPSA-N 722.934 8.403 5 1 KKBF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 962947972 KNKPDKGJJGQYHL-QTEAWJPNSA-N 532.641 5.796 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](c2cccc(F)c2)(c2ccccc2CN2CCSCC2)N1 963034035 YDLDDKMJDAHERK-OMBCEYFDSA-N 654.811 6.814 5 1 KKBF Cn1c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2cc(C(F)(F)F)ccc21 963211405 BQCLLHOEFYNLIP-LITSAYRRSA-N 703.586 6.464 5 1 KKBF Nn1c(SC[C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nnc1-c1ccc([N+](=O)[O-])cc1 963242326 YBEKJIKSEPPVAV-OUXKMDJLSA-N 865.237 7.039 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1cc3c(cc1Cl)OCO3)C2 1772647432 JJOPKJOJGNOCTM-AFCZFVBOSA-N 595.156 5.663 5 1 KKBF CCCCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CCC(=O)O)CCC(=O)O)[C@@H]3C 1857767876 SQCFXOCQCDVLTG-HWUUJZMBSA-N 765.952 8.724 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356433170 ZJEXZWYLJSEOID-QRHZLCLFSA-N 897.200 6.976 5 1 KKBF Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(=O)c(C)c(C)oc6cc45)c(O)cc(O)c3c(O)c2c(=O)c1C 2356466595 MQJJYJJTUFGINE-UHFFFAOYSA-N 542.496 5.340 5 1 KKBF Cc1c2c(c(C)c3c1[nH]c1ccccc13)[C@@H]1Oc3ccc4[nH]c5c(C)c6ccncc6c(C)c5c4c3N1CC2 14717235 CJTKLUICMHIFCG-UMSFTDKQSA-N 508.625 8.191 5 1 KKBF biogenic CN(C[C@](C)(CCN1CC[C@@H]2[C@@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 28119224 VVBADJZHQGVACD-QOCRQHEPSA-N 620.772 5.296 5 1 KKBF COc1ccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c(OC)c1OC 28641085 REWCJCPIBSBYNB-UHFFFAOYSA-N 519.638 6.433 5 1 KKBF Cc1ccc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105199104 YLFVTMSLNCVCMY-UHFFFAOYSA-N 562.482 8.112 5 1 KKBF O[C@H]1CC[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c2c2c4c4c6c6c(c%117)c%12c7c%14c%11c%12c%15c%18c%14c%20c%21c%15c2c2c4c6c7c%11c2c%15c%14%12)=C2C[C@@]4(CC[C@@H](O)C[C@]94C(=C%17C%19)[C@@H]%10[C@H]%16%13)[C@@H]([C@H]85)[C@@]23C1 299809663 LSJSESLTYNKSAE-QHBICOGZSA-N 872.938 14.166 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 299868003 ZCZTWAKGRMWSEI-XIFFEERXSA-N 608.739 5.591 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010958 PATJKTSBGVFEKN-ZIIBWEGUSA-N 540.401 5.754 5 1 KKBF CN(C(=O)c1ccccc1N)c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587198592 MNCHQYSQDMEZCB-UHFFFAOYSA-N 596.599 6.371 5 1 KKBF COc1cc2c3c(c1)O[C@@](Cc1nc4ccccc4c4ccccc14)(c1ccc(N(C)C)cc1)[C@@H](C2)C3=O 587427173 CEZDDRKBDRPGBG-CMVGPNDKSA-N 500.598 6.348 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587748348 UQXZLBAYOFHWGQ-NPMABZOXSA-N 515.335 5.699 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cccc1[N+](=O)[O-] 587749002 ZKYJVMLAWUYOMW-DLUDVSRJSA-N 512.379 5.855 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](c1ccc([N+](=O)[O-])cc1)(c1cnc3ccccc3c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630854 SXVDICCQYQWXLG-IUDBTDONSA-N 567.598 5.884 5 1 KKBF Cc1ccc(C=O)cc1Oc1ncnc(Oc2cc([C@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc2C)c1[N+](=O)[O-] 962719002 SSLQFIYYBSREHD-PIFUBOJPSA-N 854.867 8.605 5 1 KKBF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 963008452 CCURKANRWDJPIN-PPTMTGTBSA-N 626.065 6.867 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(Cl)nc(N3CCCC3)nc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225879 BVLOKHQDZDVJOP-OZXSUGGESA-N 721.510 6.255 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3cccc(Cl)c3Cl)cc(Cl)cn12 1857617221 BBMHTDFEIWSOKE-UHFFFAOYSA-N 528.826 6.328 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356748452 GYEGVAXVPNDOLO-XWTVRQILSA-N 584.885 9.518 5 1 KKBF CN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccc(Cl)cc2)CC1 28638735 VNWTUOHYSUEDJL-FXMCHTCYSA-N 704.183 7.318 5 1 KKBF COc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC 44031913 YGKXVGYSJQYPSJ-UHFFFAOYSA-N 552.634 8.015 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 82159931 YGTGUERKFODFRY-UHFFFAOYSA-N 525.609 5.766 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)C(C)(C)C[C@@H](O)C1 86040148 JJPMVSRTRMLHST-QIGUVHQMSA-N 584.885 9.684 5 1 KKBF in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 100773827 RNQDFWZVKBSPOZ-JYDMPNEESA-N 584.885 9.518 5 1 KKBF endogenous,in-man COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)cc1 102169406 OWVYDHGQWJRREQ-AREMUKBSSA-N 568.670 7.205 5 1 KKBF CC(C)(C)c1ccc(CNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105198268 JSAIAPIGSOMKQP-UHFFFAOYSA-N 590.536 9.059 5 1 KKBF COc1ccccc1CCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105199015 CUYJHMQIPBFUBH-UHFFFAOYSA-N 578.481 7.812 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NN(C)[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C)[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169305785 MBJGVOVKOPGOCO-CCNLKIODSA-N 941.055 10.631 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c6c6c8c8c%25c9c%11c%14c%25c9c%15c%18c%11c(c%23%19)c%24c6c8c%119)[C@H]5[C@H]%22c5c4c4c6c(c5-%21)[C@H]([C@@H]%20%17)[C@@]5(C[N+](C)(C)C[C@]%13%165)C6=C%12[C@@H]%10[C@@H]42)[C@@]73C1 169364407 SWOPXYYGQCBEHG-VWNVTHFRSA-N 870.970 13.462 5 1 KKBF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c(C)c1 586933084 XHTGDQHDAJCHJC-IBGZPJMESA-N 652.572 5.008 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)c(C)c(C)c2[nH]1 586948762 NKLWLQBTDSUCGU-UHFFFAOYSA-N 515.389 5.627 5 1 KKBF COc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1OCC(=O)Nc1ccc(Br)cc1 586996121 RTGLNUIZKMXWCB-UHFFFAOYSA-N 554.404 6.115 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587111687 RCHHQQKEMMXURB-UHFFFAOYSA-N 612.482 7.668 5 1 KKBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587266080 YYEBRDTVIWZFQP-YUNKPMOVSA-N 544.446 5.184 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](Cc2nc3ccccc3[nH]2)(c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 587344716 XYYOGJJXQIUSPA-YTMVLYRLSA-N 509.493 5.813 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800124 AEJAMLDZAZPAOD-OKXMEBJISA-N 806.777 9.617 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)C(C)(C)CCC1 936069868 OMJAWWPQNWDDBQ-FZQSJGQJSA-N 568.886 10.714 5 1 KKBF in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@]31c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219528 HRZZTJRMYSEVFF-BFCGIIHRSA-N 876.060 10.677 5 1 KKBF Cc1nc(-c2ccccn2)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242168 WRGUHNQFIRPCKN-JCVFDAPQSA-N 693.694 6.559 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C 2356726267 SVZOVYPHOOQVFZ-AWSIMMLFSA-N 705.124 13.715 5 1 KKBF COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c2c1[C@@](C/C=C(\C)C(=O)O)(C(=O)O)OC2(C)C)O[C@H](C)C4(C)C 42835737 FZCGEJLHEWDOTR-QTOFBMCISA-N 606.668 6.194 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2 49761964 KNHAPSGCAQJAPG-UHFFFAOYSA-N 580.641 5.717 5 1 KKBF COc1cc(/C=C/C(=O)OCCCNCCCOC(=O)/C=C/c2c3ccccc3cc3ccccc23)cc(OC)c1OC 49780346 RFNOAJUOAGGAAQ-YXLFCKQPSA-N 583.681 6.202 5 1 KKBF CCCN([C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21)S(=O)(=O)c1ccccc1[N+](=O)[O-] 64510651 LAYVLOJJGUBGLP-NRFANRHFSA-N 600.715 5.458 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149047 SFQZPUQKWVEHAP-VQTJNVASSA-N 503.603 5.366 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c(O)cc2c(c1O)c(=O)c1ccc(OC)c(OC)c1n2C 85561862 SQUPQXKNYFRPAB-LJQANCHMSA-N 543.572 5.333 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85562856 JYPIFVMQYLUIQH-LLBIIZOHSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 85955021 YMNKXGQZDVGTFM-ZVBAKQPNSA-N 600.884 8.970 5 1 KKBF in-man COc1ccc(-c2cnc(-c3cnc(N(C)CCc4ccc(OC)c(OC)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198678 IGFAPOGUUWVGPB-UHFFFAOYSA-N 583.670 6.547 5 1 KKBF CCC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@H](C1)C2 150539632 DRYDFCTXPZWATR-PHSCTQCHSA-N 790.409 9.654 5 1 KKBF CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 150562325 XVMWYTOSFLHZFR-VCEVEUEWSA-O 779.073 11.460 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(N)nc(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165312868 DODNPQLCYHAPGE-UHFFFAOYSA-N 859.450 7.343 5 1 KKBF C1=C2C[N@@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@+]3(Cc4ccccc4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 261153811 PMDWRQSBVADLQY-YJDXOKOJSA-N 769.046 8.061 5 1 KKBF CCS(=O)(=O)c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586921977 JKCNRVJAKBKODU-UHFFFAOYSA-N 540.553 5.306 5 1 KKBF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c4cccnc4c4ncccc4c3[nH]2)CC1 587090953 CWLDLZHOLPDMRP-UHFFFAOYSA-N 501.509 5.464 5 1 KKBF COc1cccc(-c2cc(/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)OC(C)C)nc3c2oc2ccccc23)c1 587363997 YEWIYBBCNWYCDV-MYYYXRDXSA-N 508.530 7.057 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587512919 PUMHBBYUBMVXIL-YIHZDXAJSA-N 525.557 5.632 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1 587542041 HVTLUQFKYYTSEY-LSYYVWMOSA-N 501.922 6.476 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-] 587860301 STOXVIHHDVLTOP-UHFFFAOYSA-N 561.447 6.571 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1ccccc1)(c1ccc(F)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963143695 RSTUXFJRVWMQSB-SSEXGKCCSA-N 527.552 5.324 5 1 KKBF Cc1cc(C)nc(NC(=O)C[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963221458 XWQYPALCFUHGSY-UVMFRMCBSA-N 682.646 5.120 5 1 KKBF Cc1ccc([C@]2(c3ccccc3CN3CC=CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963222375 KNBMGHKVZOYBRG-PIFWXFIOSA-N 766.807 7.750 5 1 KKBF CCOC(=O)c1cccc([C@@]2(CCc3ccc(OC)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963227718 QXEXAZPCJNEYMY-BIMBCEMMSA-N 787.778 7.531 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4211643 TWQYJOLYRCDZKM-AOYPEHQESA-N 558.418 5.760 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C(=O)N1 26476633 FEPQKGWVWLLPTQ-XIFFEERXSA-N 636.705 6.879 5 1 KKBF COC[C@@H]1C[C@@H](COC)[C@@H]2N(Cc3ccccc3)[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 27553990 PXQOOUNOEKBFMN-KWSLKDKXSA-N 584.676 6.228 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 28129559 BBOBQBOYMRDFSY-GADTUSCJSA-N 608.739 6.431 5 1 KKBF in-vivo CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O 28526179 DTJHOWZUJHCGHF-LQFQNGICSA-N 640.955 6.095 5 1 KKBF O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12 49767030 FEBZDCBKEUAYJN-UHFFFAOYSA-N 648.227 6.466 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c2c(c3c(c1O)c(=O)c1ccc(O)c(OC)c1n3C)C=CC(C)(C)O2 85561952 ZWXOIPZATSFFPY-QFIPXVFZSA-N 595.648 6.509 5 1 KKBF endogenous,in-man CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2cccc3c2CCC(=O)N3)cc1[N+](=O)[O-] 165376443 VKHGIGLNVONZFR-UHFFFAOYSA-N 852.414 7.397 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169355929 XVTUKPZGODDSDY-MVUWJATJSA-N 914.969 10.800 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 238751216 VGAXGYKFFNIACA-WEYGHZABSA-N 580.729 7.295 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)/C=C(\F)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253870035 KNWWLPPODPJCID-RWBXLJKRSA-N 977.133 7.571 5 1 KKBF O=C(NCc1ccccc1)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc23)cc1 473124043 WCTSQYWYLDTVID-YTTGMZPUSA-N 600.700 7.130 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914415 VWULDBWNDJAJLZ-UNYBELLRSA-N 822.952 6.750 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c1)CC2=O 587463137 UPGAPXPARIJBOP-DEOSSOPVSA-N 502.350 6.845 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1c(-c2ccccc2)[nH]c2cc([N+](=O)[O-])ccc12)C(=O)OCc1ccccc1 587647091 PNEWRPMVGLXQJW-VWLOTQADSA-N 515.566 5.922 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587943043 JUJWSBHKUDHPMG-AIQRETLKSA-N 918.848 6.805 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3cccc([N+](=O)[O-])c3)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961782727 ZPPMSVNYNYUXSP-YTTGMZPUSA-N 557.647 6.215 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cccnc1-c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677378 PZZMCYWCBQCNTH-NDEPHWFRSA-N 563.532 6.481 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2ccc(OC)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218099 GBBQTHLIRMAQAQ-FJOUAFLFSA-N 767.788 7.625 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234060 LZFXFDRSRWMDLF-GUFBGCBBSA-N 841.255 8.078 5 1 KKBF O=C(O)CC1(C[C@@]2(c3ccc(Cl)s3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 963242184 XDXQJBCJIXWFII-BYUPDSDESA-N 776.220 8.243 5 1 KKBF C[C@]1(c2ccc3cc4ccccc4cc3c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963411507 BAJQGHMZURFABF-NHZFLZHXSA-N 510.593 6.890 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1ccc(OCC)cc1 4217142 STMBLMFIOGYZTG-FTJBHMTQSA-N 511.575 5.095 5 1 KKBF CCCC[C@H](O)CN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 14233214 DRCBMJUPXHWGMN-GUNIJJKUSA-N 566.702 5.618 5 1 KKBF C[N+](C)(C)CCO[P@](=O)(O)OCCCCCCCCCCCCc1ccc(I)cc1 28572544 XTDZDZDPLJPWGO-UHFFFAOYSA-O 554.470 6.575 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 49708471 HWEMHNXMYAJNGD-OZNIXHKMSA-N 526.936 6.936 5 1 KKBF COc1ccc(OC)c(CCNc2ncc(-c3ncc(-c4cc(OC)ccc4OC)s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1 105190982 QOFUTXPYSJEYDZ-UHFFFAOYSA-N 599.669 6.531 5 1 KKBF COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150627891 YEMGKJCZJHUNIB-QYKFXKNISA-N 720.743 6.005 5 1 KKBF O=c1oc2ccc(Cl)cc2c(O)c1C(c1cccc([N+](=O)[O-])c1)c1c(O)c2cc(Cl)ccc2oc1=O 169341257 UTSFTNUFHROUDL-UHFFFAOYSA-N 526.284 5.706 5 1 KKBF CC(C)[C@@H]1C[C@@H](O)[C@@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 169358171 CSAXWNVQLFZOIN-QPGHDABRSA-N 876.929 17.746 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4cc(C)c(cc5nc(cc1[nH]2)C(C)=C5CC)[nH]4)[C@@H](CCC(=O)O)[C@@H]3C 238760235 CGTFSDMHQCEOMX-UGKGYDQZSA-N 552.675 7.295 5 1 KKBF CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 299864517 RPDXEGVDQSVKNV-RUZDIDTESA-N 530.382 5.908 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cc4c(cc3Br)OCO4)n2)cc1 473089770 LVSOEFZXQRFMPI-IBGZPJMESA-N 555.435 6.627 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 586948695 KWGOUOFXWBFAGW-UHFFFAOYSA-N 510.535 5.344 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 587121077 QUYSXHAGRNRCIH-UHFFFAOYSA-N 582.134 6.392 5 1 KKBF O=S(=O)(Nc1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1Cl)c1ccc(F)cc1 587171264 NUWXVABDOVXECS-UHFFFAOYSA-N 503.946 5.920 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327707 QXKDQIIXCXKTPU-IZEXYCQBSA-N 570.960 6.769 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587694060 KWWGQTZYWOXVKN-VERVWZFWSA-N 510.190 6.629 5 1 KKBF Cc1ccc(Oc2c([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745684 IERANYQVNGUMGO-BZQUYTCOSA-N 524.390 6.712 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](/C=C(/NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625388 NDPVRNYOBQMVJA-HRAJPIAPSA-N 633.502 5.259 5 1 KKBF Cc1cccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 962711851 LJGMSJYPLHISFD-BFZSYRKTSA-N 703.746 6.707 5 1 KKBF CC(=O)N(c1ccc(C(F)(F)F)cc1)c1nc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cs1 963218284 RBJVDAVLIPINFK-IGYGKHONSA-N 789.701 7.718 5 1 KKBF COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1COc1ccc(NC(C)=O)cc1 963231023 JRNNWTYPASCTND-PIZIKKFZSA-N 774.739 7.104 5 1 KKBF COc1cc([C@H]2c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)c([N+](=O)[O-])cc1O 963548006 DCQRBAVGPOTLTC-RUZDIDTESA-N 566.492 5.070 5 1 KKBF CC1(C)CC2=C([C@@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@@]2(C1)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963816435 AVBUAGLNWNNNPK-CZZIKKGSSA-N 646.773 7.112 5 1 KKBF O=C(O)c1cn(C2CC2)c2cc(N3CCN(Cn4nc(N5CCN(c6ccc([N+](=O)[O-])cc6)CC5)n(-c5ccc(F)cc5)c4=S)CC3)c(F)cc2c1=O 1857595649 YHZNXFSIZXIATM-UHFFFAOYSA-N 743.797 5.044 5 1 KKBF CCC[C@H](C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@@H]21 2356854356 RNUJMOWNZILJQT-IUJFAFKVSA-N 774.187 10.992 5 1 KKBF Cc1ccc(Cn2c([C@@H](CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1 12490088 ZDSDYLSRLHCZKO-OAQYLSRUSA-N 520.014 6.224 5 3 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4320546 CKFVAKIMGQETJX-UHFFFAOYSA-N 577.590 5.322 5 1 KKBF CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13833913 QBAIFEHUMQOWLP-UHFFFAOYSA-N 523.553 5.259 5 1 KKBF Cc1c2ccncc2c(C)c2c1[nH]c1ccc(C(=O)NCCCCCCNC(=O)C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc12 72120301 XGZMMTNZGIZDCF-UTKKKGMLSA-N 700.924 8.276 5 1 KKBF C[n+]1cccc2oc(/C=C3/C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN4C=C/C(=C/c5nc6c(ccc[n+]6C)o5)c5ccccc54)c4ccccc43)nc21 87515841 OODIVTSMHJGECZ-UHFFFAOYSA-N 765.019 7.390 5 1 KKBF in-vitro Cc1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95539922 QYEHWNHYRNHXIW-UHFFFAOYSA-N 759.014 12.334 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@@H](CC3(C)C)C[C@]4(C)O)C(=O)O2)C(C)(C)C[C@H](O)[C@@H]1O 95911365 NECPYPRTRYWLCI-BZHQZCANSA-N 588.785 6.648 5 1 KKBF biogenic,in-vitro C[C@H]1[C@@H](NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175533 GJZSPGCVCBVAJG-SAVREHANSA-N 529.597 5.193 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C 238783088 HRQKOYFGHJYEFS-MEBNZNTESA-N 536.888 12.772 5 1 KKBF COCCOCCOCCN1C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@@H]68 299812948 RUVYRIQIZSSHIP-SRIOHHJVSA-N 915.963 14.302 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1)OCC1c2ccccc2-c2ccccc21 586921471 GAHKKEWANDLVPE-HHHXNRCGSA-N 615.539 5.780 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587058819 ZVBUKTMBUKTRBW-GTNSWQLSSA-N 538.344 5.816 5 1 KKBF O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)CC3 587104603 ZFWVRKXOLGOAJU-DEOSSOPVSA-N 516.431 5.855 5 1 KKBF Cn1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C(F)(F)F)c1 587111957 IZKHUXXCZQCQFC-UHFFFAOYSA-N 519.435 5.869 5 1 KKBF O=C(O)c1cc2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587126410 JSEDNTOWFATHMY-UHFFFAOYSA-N 538.478 5.785 5 1 KKBF COc1cccc(-c2cc([C@H](C)Oc3ccc4c(oc(=O)c5ccccc54)c3C)nc3c2oc2ccccc23)c1 587364800 HUTTUUGCJMKKRY-FQEVSTJZSA-N 527.576 8.365 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)c1ccccn1 587611220 FVDASVFYDUEFCH-FIBWVYCGSA-N 549.564 6.147 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccccc3Oc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587951132 WUMBIQWGDFZMEM-XNTDXEJSSA-N 566.569 7.808 5 1 KKBF Cc1c(OC[C@]2(C)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc2c1oc(=O)c1ccccc12 963066126 CMOLOWZZHJZTMS-FIUCSPANSA-N 837.818 9.505 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@@H]2Cc2c(F)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076633 HPXQGDSHUGLNIY-YBEIKBJGSA-N 946.281 9.176 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCc3c([N+](=O)[O-])cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212357 DGWGSZPELMLGLF-VCTRWQRLSA-N 652.572 5.567 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Br)cc2)(c2ccc(Cl)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214628 KOSVCECMAZNRAP-DWEWYUIOSA-N 788.966 8.316 5 1 KKBF C[C@]1(c2ccc(Br)cc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215872 NSTDKYQGMCCLGO-IEWVHIKDSA-N 753.356 7.258 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CSc2nnc(-c3n[nH]c4c3CCc3ccccc3-4)o2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231022 JRBCWCPZCGOSMI-UTAREIRGSA-N 863.865 8.044 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857558186 CIEVGPGQEZAYQS-WRAKSMGQSA-N 635.084 5.231 5 1 KKBF COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857572461 YTLXXIDFSHWLQF-QHLVILHISA-N 613.751 7.170 5 1 KKBF O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(Br)cc1 1857619596 GJTNSXNHWVTQMU-TWZJLLKVSA-N 601.379 5.620 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356417381 ZRWNNCQWLGAEJJ-MSMVPAMYSA-N 787.135 11.308 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=Cc1ccc(O)c(Cl)c1 2356435347 CIBXARRNZIZGSW-UHFFFAOYSA-N 685.389 12.615 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@]2(O)C[C@@H]3CC[C@H](O)[C@H](C4(c5ccc(O)cc5)CCC5(CCCC5)CC4)[C@H]3O[C@H]12 2356463100 OQVVEEXTDBSCTA-LNEVGPEVSA-N 777.911 6.005 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153517 WEPPLGRNYIRLTM-XTEPFMGCSA-N 545.592 5.428 5 1 KKBF C[N+](C)(C)c1cccc(C(=O)OCCCCCCCCCn2ccc3cc(OCc4ccccc4)ccc32)c1 27078713 NXJSWUZFVHUICE-UHFFFAOYSA-N 527.729 8.005 5 1 KKBF O=C(O)COc1c(OCC(=O)O)c2cc3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(cc1s2)C=C4)C=C3 29056608 QAXWWAXFJYWQEB-UHFFFAOYSA-N 627.678 7.650 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1Cl)C(C)(C)O2 44305753 ICEWDKNQEOPGPK-AFNLMYEZSA-N 570.041 6.337 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82148549 VNCODIPFZKDMFB-OXCRQBJNSA-N 513.642 5.815 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c(OC)cc(O)c2c(=O)c3ccc(O)c(OC)c3[nH]c12 85561928 MKHSQXGFTMXXLB-SFHVURJKSA-N 529.545 5.323 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85562610 AGTWPYRVVNKJKX-OARALLPOSA-O 867.267 14.249 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@H](O)[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85882806 RNQDFWZVKBSPOZ-RJLXQHJHSA-N 584.885 9.518 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)CCCC2(C)C 100772357 ONQKWANDXQNLEJ-XJOXXAJOSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 150600028 PCKGGVQYKVHDBA-UHFFFAOYSA-N 709.760 6.026 5 1 KKBF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)O)C[C@H]([N+](C)(C)C)[C@H]2O)CC=C1C 255206613 DLCPWHIHSKFYAP-BHPWAOOLSA-O 516.743 5.145 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H]4C(=NN(C)[C@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C)[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 299846373 MBJGVOVKOPGOCO-ITARVMCGSA-N 941.055 10.631 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc(Nc4cccc5ncccc45)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587016646 DTRJRDUWVZLBEH-UHFFFAOYSA-N 597.612 7.260 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3ccccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587058486 GUGWOEWVPKDMHF-UHFFFAOYSA-N 510.933 6.284 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)cc([N+](=O)[O-])c1 587135998 UVVHYXAKZWQYPC-UHFFFAOYSA-N 510.241 6.914 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587542758 AZWDPTKURYFLED-SQHAQQRYSA-N 553.514 7.314 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1cc(C)ccc1[N+](=O)[O-] 587575640 JXNPUVABIFXBRH-LITSAYRRSA-N 513.502 5.899 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 587615178 WTPRBXNBPOYIBM-BVAGGSTKSA-N 505.935 6.808 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587691566 GNCAKJFFZSTTAC-MYODQAERSA-N 519.754 5.674 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cccc([N+](=O)[O-])c1 587748849 WUIJZJMRYFARBN-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cccc3ccccc13)(c1cn(CCCCCF)c3cc([N+](=O)[O-])ccc13)N(C)[C@@H](C)C2 962623853 JBEOPOUCLPGNBG-TVYQXRCNSA-N 595.715 8.028 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1[N+](=O)[O-] 962957410 ORJQRSRCUNERTG-VWLOTQADSA-N 542.510 5.933 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(COCc3cccc(Cl)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225443 NKSGDDBHJXHQCF-UBOZLPQGSA-N 658.019 5.896 5 1 KKBF COc1ccc(-c2nn(-c3ccccc3)c3c2[C@@]2(c4ccccc4-3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963231838 ZTTUXYRIMBWPPP-TZGPWIOESA-N 827.806 8.603 5 1 KKBF CN1CCN(Cc2ccc([C@@]3(c4cccc(Cl)c4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963234046 LVGMIZJQJTVOAH-HQLCZOSHSA-N 804.256 7.162 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccccc2[N+](=O)[O-])N1C(C)=O 963300742 HTVMMUGFORZPBT-FWOORVABSA-N 844.896 5.923 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3c4cccnc4CCN3C(=O)c3cc(C(=O)c4cccc(C(F)(F)F)c4)c[nH]3)cc2[N+](=O)[O-])c(OC)c1 963558060 ZMDMDFBDBQOCRH-YTTGMZPUSA-N 700.626 6.943 5 1 KKBF COc1ccc(-c2c3c4cc(OCCN(C)C)c(OC)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857538697 HIAXHQGJYQACAU-UHFFFAOYSA-N 570.598 5.397 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(Br)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Br)ccc6n2c5c31)C(=O)NC4 1857547889 LFBARGVYCWFHET-LIGDEFGWSA-N 822.583 9.401 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1)CC2 1857600356 GTBSLFLOGSBNAI-HEVIKAOCSA-N 654.676 6.253 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)c2ccccc2C1=O 25990716 RQFWJKXRIVLGMF-MLXMBTCJSA-N 676.902 5.668 5 1 KKBF C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3OCC2)cc1)C1CCOCC1 38154945 JUEYXIWASNAVBU-UHFFFAOYSA-O 551.629 6.932 5 1 KKBF CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])s2)C(C(=O)OCc2ccccc2)=C(C)N1 45385352 IXWZKSIVLFEQNZ-UHFFFAOYSA-N 504.564 5.378 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105163437 DGRYVNXVJCWTNO-AUUXCDECSA-N 529.597 5.193 5 1 KKBF CCCCC/C=C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C/CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 150562233 XUJBWPUCSCILEN-SXIIZDQKSA-O 769.078 11.518 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3F)cc2[N+](=O)[O-])CC1 165249024 YYQKXBHTNKGKMK-UHFFFAOYSA-N 884.475 9.072 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169713960 LKNFDSRIORPFMJ-RNLARARDSA-N 563.661 6.835 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl 253636774 BEWOOQVZCJXCHR-URZIEALYSA-N 733.954 10.005 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(C)[C@@H](CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC[C@H]1C)C(C)(C)[C@@H](O)[C@@H](O)[C@@H]5O 299859125 HNSDMRGOYBMJJV-LVOLWZCISA-N 623.831 6.598 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586907992 BMCNVNGPCUIMBL-FUXNWMIPSA-N 670.851 5.564 5 1 KKBF CSc1ccc(S(=O)(=O)NCc2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1[N+](=O)[O-] 586940914 KCMDRNYTDBNYNJ-UHFFFAOYSA-N 563.455 5.013 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587001475 RKOSTNDQUVUEGG-ZXJGFEMLSA-N 737.627 8.185 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@H]3OCCc4ccsc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587034787 HRWAAOQYDGZRSB-RUZDIDTESA-N 524.554 5.763 5 1 KKBF Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(Cn5cc([N+](=O)[O-])c(C(F)(F)F)n5)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C 587117878 HLMJYRMGEMLZHT-UHFFFAOYSA-N 652.615 5.000 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5ccccc5cc4[nH]3)c-2cc1F 587172847 NCDHNXMOCPFGLB-UHFFFAOYSA-N 730.775 9.149 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CC1 587268787 AAMVFOLUHRYNOG-UHFFFAOYSA-N 573.553 5.311 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Cl)cc1[N+](=O)[O-] 587540659 BHAVNWBMYKZZDF-LITSAYRRSA-N 531.948 6.718 5 1 KKBF CCOC(=O)C(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619985 NDJLRENAELNFKH-UHFFFAOYSA-N 591.520 5.317 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587749543 ZGWCWJUBMUQPKH-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587754264 XTDOSNJSDUHQKY-OQRWROFFSA-N 576.463 5.826 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C\C(=O)O)O2)O[C@H]1/C=C/C(C)=C\C(=O)O 587935667 FAGYNBOPZKVCEY-MGVFATQLSA-N 841.793 8.969 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(CN3CCC4(CC3)OCCO4)cc2)(c2cc(Cl)cc(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226720 PRDKSOKAMFDGDQ-AINMFIOTSA-N 881.722 8.407 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 963665062 FYAQWLXVEJIIAT-JJOSIMGHSA-N 890.450 5.745 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(CCCC[C@H]1c1ccc([N+](=O)[O-])c(Cl)c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963808846 UCFRFVAJMHDQRC-UDNBHOFDSA-N 588.060 6.567 5 1 KKBF O=C(c1ccccc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)C[C@H]1c1ccc(F)cc1 1857649222 OKYOFLSAVOKOQO-MFERNQICSA-N 793.906 11.388 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356425541 HHINJQKIQDURLW-IPMJUKPRSA-N 927.361 13.089 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@]2(O)C[C@@H]3CC[C@H](O)[C@H](C4(c5ccc(O)cc5)CCC5(CCCC5)CC4)[C@@H]3O[C@H]12 2356463099 OQVVEEXTDBSCTA-FBVDWBCKSA-N 777.911 6.005 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356465553 ZAYHYNGKERKFHJ-XDSPJLLDSA-N 570.902 10.771 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356706292 AOPPEYCPJLSBEA-IDJNUCEKSA-N 883.308 13.338 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc(C(C)C)cc3-2)O1 2356807975 YIIWRWNXZQXCNS-DORMYKSUSA-N 807.640 11.168 5 1 KKBF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4211846 SGOUPCYBIWWKNY-UKILVPOCSA-N 544.391 5.370 5 1 KKBF CC1CC[N+](C)(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCC(C)CC4)ccc2-3)CC1 26579860 ZYOATRUUDGVMLS-UHFFFAOYSA-P 546.756 5.308 5 1 KKBF O=C(/C=C/c1ccccc1)Oc1cc2c3cc(OC(=O)/C=C/c4ccccc4)c(=O)c4cccc(c5cccc(c1=O)c52)c43 26649544 CDFHOBMMNURWCY-XPWSMXQVSA-N 574.588 7.133 5 1 KKBF CCN(CC)CCC[C@@H](C)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 27645687 LQLJAOGIPMPZKH-VPQBCZDGSA-N 503.694 7.285 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CNC3CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529436 SUQABIZZBICTRV-QRRWFCJLSA-N 503.642 6.674 5 1 KKBF CC(C)CN1C(=O)[C@@]2(c3ccc([N+](=O)[O-])cc3)CC(=O)N(CC3C4CC5CC(C4)CC3C5)[C@@H]2c2ccc(CO)cc21 38144337 NOVGYVKSYBNLNN-LQENPIEXSA-N 557.691 5.373 5 1 KKBF CCc1cnc(-c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)s1 82163766 ABUZVJATXPEJKS-UHFFFAOYSA-N 505.600 5.434 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CCCC6)CC5)CCOCC4)c3Cl)c2n1 82178762 DUIOXJFRENCWMX-UHFFFAOYSA-N 662.660 5.018 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3cccs3)c2cc1OC 105118881 HAYJAKHAOBNBKX-UHFFFAOYSA-N 550.641 5.159 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 105163502 UVUFWAGZMMACJD-RTWAWAEBSA-N 547.656 5.399 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc4c3CC(=O)N4)cc2[N+](=O)[O-])CC1 165315397 FCVVTBQUIREJOS-UHFFFAOYSA-N 883.472 7.014 5 1 KKBF CC(C)c1cc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cnc1N 165350144 LEOKBSDLAOHXBI-UHFFFAOYSA-N 886.516 8.884 5 1 KKBF O=[N+]([O-])c1ccccc1[C@H]1CC(c2ccccc2)=NN1C(=S)Nc1nc(Nc2ccc(Cl)cc2)nc(Nc2ccc(Cl)cc2)n1 299840503 XOBIRORIUJJPID-HHHXNRCGSA-N 656.559 8.122 5 1 KKBF O=C(Nc1sc2c(c1-c1nc3c([N+](=O)[O-])c(Br)ccc3[nH]1)CCC2)c1ccccc1Cl 587030534 GZTMIKBTHDSOQN-UHFFFAOYSA-N 517.792 6.357 5 1 KKBF O=C(N[C@@]1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236234 HXAOBRAGUMHFFD-YTTGMZPUSA-N 609.480 7.352 5 1 KKBF C=CC(=O)Nc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587244320 OPJHCRCJNLXGKY-UHFFFAOYSA-N 517.497 5.636 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C(=O)O)c3)c(-c3ccc(Cl)cc3)c2c1 587617681 IIEPUNZZRVVPAV-UHFFFAOYSA-N 566.979 5.899 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Br)c(CF)c2c1 587620000 NRGVGMQSRKGMTA-UHFFFAOYSA-N 534.363 5.785 5 1 KKBF CCOC(=O)C(=O)c1c(-c2cc(C)cc([N+](=O)[O-])c2O)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627589 DTWWPVQRJOLSNE-UHFFFAOYSA-N 504.339 5.541 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587743734 BJZFGDNNQCASMB-LFPIHBKWSA-N 500.368 5.741 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccccc2OC)ccc1C 653731202 GUFMRFMWPVEYRK-UHFFFAOYSA-N 541.568 5.300 5 1 KKBF CSc1ccc([C@@]2([C@H]3CC[C@H](C(=O)O)CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963211523 CCUIYFSARUUIKW-GESWRADZSA-N 753.786 7.326 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C(=O)O)(c2ccc3c(c2)oc2ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214774 MFUWCXOIPDPHMI-SXSCYYOBSA-N 715.627 6.697 5 1 KKBF CN(C)CC1([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCCC1 963219567 HSIGRDZMVAKKRK-FREGXXQWSA-N 630.654 5.632 5 1 KKBF CCCN1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 2356316432 KDFFQLYROXGQFM-JGROKJDDSA-N 927.061 6.187 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](OS(=O)(=O)O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356673306 FXILFHWSQWCPCS-CCRDISJRSA-N 664.949 9.345 5 1 KKBF Oc1cc(O)cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(O)cc(O)c4)c4ccc(cc5nc2CC5)[nH]4)C=C3)c1 3991133 WXEOZKVCUODXOG-UHFFFAOYSA-N 528.568 6.427 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154492 DWHIHAYISNOIME-VWNXMTODSA-N 563.916 5.954 5 1 KKBF COc1cc(CCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 26492002 BESYCJRUPXCAQN-UHFFFAOYSA-N 583.660 6.163 5 1 KKBF N[C@@H](CO)[C@H](O)/C=C/CCCOC(=O)CCCCCCCCCc1ccc2ccc3cccc4ccc1c2c34 44118055 WILYWNUALZTQIU-QQINFLAFSA-N 529.721 6.807 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc([N+](=O)[O-])cc2)cc1 49036615 HRQJATCDFATICV-UHFFFAOYSA-N 504.300 6.471 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49792795 GSNBFVUNURCXIQ-BATTYCEJSA-N 586.820 7.221 5 1 KKBF CN(C)CCCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1 95573778 WBLPASJLOLFBCB-UHFFFAOYSA-N 527.455 6.092 5 1 KKBF Cc1ccc(CNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105198945 VVQWRHAVYVUKAR-UHFFFAOYSA-N 548.455 8.070 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(F)c3F)cc2[N+](=O)[O-])CC1 165358802 SYLKIZSFANNWAP-UHFFFAOYSA-N 865.400 7.718 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H]4O[C@@H]3[C@@H]3[C@@H]4[C@@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 169347372 KUDVXUBNZGTBHL-IFSPGHNJSA-N 718.799 5.641 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc6ccccc6c4)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473183186 PQFGWRPKZALKDT-DIYBTKGESA-N 566.762 6.434 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cnncc4[nH]3)c-2cc1F 587173084 UPPGQNKBQGTKGB-UHFFFAOYSA-N 682.691 6.786 5 1 KKBF CCC[C@@H](c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199870 SSUSUAAKGNOXNN-QHCPKHFHSA-N 549.425 6.956 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257633 MWUVPPVBYAQEJO-QQJLFOBASA-N 878.073 7.544 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c1)O2 587415908 YZKOGFLVCXXHBT-IBGZPJMESA-N 508.537 5.861 5 1 KKBF COc1cc2c3c(c1)O[C@H](c1c(C)c(C(=O)c4ccc(Cl)c([N+](=O)[O-])c4)n4ccccc14)[C@@H](C2)C3=O 587424403 ZWNLBPOAQBPIBS-SOKVYYICSA-N 502.910 5.538 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(C(=O)C(F)F)c2c1 587619523 JEPKLZHAKOZNSR-UHFFFAOYSA-N 515.494 5.309 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1nc(-c2ccccc2C(F)(F)F)cc1OC 587864082 XAHGZFOHNJOSRW-UHFFFAOYSA-N 548.499 5.284 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CCC[C@H]2c1ccc([N+](=O)[O-])cc1 962982464 AMKFJPHCOXTTCQ-SETSBSEESA-N 549.023 6.086 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](CCS(=O)(=O)c2ccc(Br)cc2)(c2ccc(Cl)cc2)N1 963016462 KYWGNKAXYICNDN-PIZIKKFZSA-N 727.080 7.358 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)([C@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)N(C(=O)c1ccccc1N)CC2 963133276 AJQQWZGWARTADF-AAKBJARWSA-N 578.665 6.235 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)N1 963186908 LOJZFTYNYIQACW-HRAATJIYSA-N 560.834 6.766 5 1 KKBF CC(C)[C@@]1(Cc2cccnc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230779 ICTMVMGLYDDFET-GVYVVWIYSA-N 638.633 5.958 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(CCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c3ccc4c(c3)OCO4)nc(Cl)nc21 963928821 OWFIBDAOXIPPCA-BHVANESWSA-N 697.196 5.922 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356431922 JWQCETJJOVMVED-PDTIXWETSA-N 733.043 8.760 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C 2356637442 SDTZNQHDTVPGJI-RWYGWLOXSA-N 621.006 13.161 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4209530 QRUAPUJVGBNOSX-ZCYQVOJMSA-N 528.392 5.751 5 1 KKBF CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C 4245691 VXUVVFFRFRITPE-UHFFFAOYSA-N 556.792 6.762 5 1 KKBF O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28226474 LUGQKWFITSYOTA-UHFFFAOYSA-N 530.412 5.185 5 1 KKBF CCN(CC)CCOc1ccc2cc3cc([N+](=O)[O-])c(OCCN(CC)CC)c(Br)c3nc2c1Br 29462955 DBJZPCWWKFTKDX-UHFFFAOYSA-N 612.363 6.262 5 1 KKBF O=[N+]([O-])c1ncn(CCCN(Cc2ccc3cc(Br)ccc3n2)Cc2ccc3cc(Br)ccc3n2)n1 73196887 HWHBXLAFHCNPJO-UHFFFAOYSA-N 611.298 5.900 5 1 KKBF O=C(Nc1cc(Br)ccc1N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cc2ccccc2o/c1=N\c1ccccc1 95604705 YUAPDQNIVYYBPE-JCUPVDEDSA-N 652.505 6.551 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2)N1 102266553 UARBBFNMGDGBNN-HSZRJFAPSA-N 503.540 5.349 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105118896 QPNCAONWVNPMCA-UHFFFAOYSA-N 612.609 6.117 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NC[C@H]3CCCO3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190778 WLXXMZSHCPVGCL-QGZVFWFLSA-N 528.421 6.740 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@@H]4O[C@@H](COc5ccccc5)[C@@H](Oc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 169365442 PAURPGGUSMMYDO-MUWXPVQYSA-N 928.058 10.907 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 169527137 QVHZEQUUQJONAZ-QMLJFINBSA-N 634.733 6.778 5 1 KKBF CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC/C=C/c4cccc([N+](=O)[O-])c4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC 169709886 XFEQQVPWZOXHNG-FRGOGHCISA-N 953.180 7.119 5 1 KKBF C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)C=c1[nH]c3c(c1C)C(O)=CC=3c1[nH]c(c(C)c1CCC(=O)NCCCCCCNC(=O)c1cc3ccccc3c(-c3ccccc3I)n1)C=2 169724478 MKFYYJFWKGZMFJ-UHFFFAOYSA-N 990.003 8.208 5 1 KKBF CC1(C)[C@H]2CC=C3C(=CC[C@@]4(C)[C@@H]5C[C@](C)(COC(=O)c6ccccc6)CC[C@]5(C)CC[C@]34C)[C@@]2(C)CC[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 238754854 OYDPVNAAFIATOS-FRPICWONSA-N 693.925 10.699 5 1 KKBF COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)[O-])c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)N(C)CC4)cc1OC 238774847 BRCQNRAXBMHETK-VZSGHYPVSA-N 712.840 7.076 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccncc1 299855613 AZSDYPQZIIDPGK-FGCJUNJOSA-N 625.773 8.417 5 1 KKBF CN1CCN(Cc2ccc(C(=O)NCc3ccccc3COc3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 584905698 VZOUZIPPEQZPII-UHFFFAOYSA-N 593.684 5.104 5 1 KKBF in-vitro O=C(O)c1cc2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587086150 URHAOYJMIXVYEC-UHFFFAOYSA-N 533.927 6.714 5 1 KKBF COc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587237986 BDJCCEVZDYVXKR-UHFFFAOYSA-N 715.718 8.882 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc([N+](=O)[O-])ccc21 587575280 IOZQELVSGAWMSB-RCZVLFRGSA-N 502.479 5.741 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3ccccc3)c2c1 587617796 JZRQYYXHXZDPDQ-UHFFFAOYSA-N 533.993 6.873 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(-c3nc4ccccc4[nH]3)c2c1 587619535 JNOVRSWNDCYIIB-UHFFFAOYSA-N 531.472 5.448 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccccc3F)c(Sc3cc(C)ccc3C)c2c1 587620707 ZFBUAISLBRKUNG-UHFFFAOYSA-N 591.686 7.383 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O 587746298 MIGHZBMGOULVCQ-AKJBCIBTSA-N 529.406 5.734 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 936070128 DMASLKHVQRHNES-SGLHMYNWSA-N 552.887 11.577 5 1 KKBF in-vitro Cc1ccc(C)c([C@@]2(c3ccsc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963243124 ZUDBHLQYTRXBOM-WOGQQFDQSA-N 691.718 7.439 5 1 KKBF O=c1nc(N2CCC3(CCN(CCc4ccc(F)cc4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857539904 ADLKLVOHAQDZPF-UHFFFAOYSA-N 536.551 5.258 5 1 KKBF O=c1cc(-c2nn([C@H](Nc3ccc(-c4ccc(N[C@@H](c5ccc([N+](=O)[O-])cc5)n5nc(-c6cc7ccccc7oc6=O)oc5=S)cc4)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857552224 PXWADJFLOZBBAZ-WZYYJWNZSA-N 942.948 11.073 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C[C@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356560952 KWQSNBIMGYXQMU-LBHHBUSZSA-N 867.265 11.250 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356706382 DBVNNKGZPLOLDX-QGSYYBFSSA-N 707.140 14.268 5 1 KKBF Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCCCCCCCCC3)c([N+](=O)[O-])c2)c1 15937518 UVNXNYJPJXPVCG-MHZLTWQESA-N 522.690 6.643 5 3 KKBF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081632 LTPZZWCUVYUNDE-JTHBVZDNSA-N 500.338 5.318 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208812 XLGYYKBPJFOYFY-GGAORHGYSA-N 563.872 5.284 5 1 KKBF CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1 14947420 GJGXTGDTRQMKRF-UHFFFAOYSA-N 643.825 6.998 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@@H](CC)CC[C@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105163677 YQPDCJQOSMODTG-RTWAWAEBSA-N 547.656 5.764 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@]34C[C@H]5[C@@H]6C[C@@H]7c8c(c9cc(OC)ccc9n8C)C[C@H]([C@@H]6CO[C@@]5(C)O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N7C 255279942 XBZCBOSPSDWMOG-LJYAVOCXSA-N 706.884 5.566 5 1 KKBF CC(=O)N(C1=NN(C(C)=O)[C@H](c2cn(-c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 299860424 JHWABNJYDCYYRH-MHZLTWQESA-N 540.605 5.674 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913710 RSEAFTARIGNLNM-FRDYTANCSA-N 668.875 6.774 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587002779 NPNUILAWMKJXJO-XFFZJAGNSA-N 572.466 8.206 5 1 KKBF O=C(N[C@H](Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587032755 BNJHIKIYVGCTHH-FQEVSTJZSA-N 609.107 8.032 5 1 KKBF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2N1 587122779 DJYCQDOTMLEJCP-YYUOZPCZSA-N 575.503 6.016 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c-2cc1F 587172881 OMVPLEXPBQCNIZ-UHFFFAOYSA-N 760.157 8.558 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587329231 XNVFOAVOFQLOMB-VPUSJEBWSA-N 524.331 7.049 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335914 MVRSQKNQXOTRDG-QLWXXVCSSA-N 549.558 6.295 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1O2 587575628 JWHPCTSLXVTMJP-QXNWPYRLSA-N 574.586 5.710 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(CC(=O)O)c2c1 587618854 XIQPEHDESRETMS-UHFFFAOYSA-N 550.376 5.486 5 1 KKBF O=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657050 REYIFBGSXGIRQQ-UHFFFAOYSA-N 513.456 5.517 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cccc([N+](=O)[O-])c1 587748851 WUIJZJMRYFARBN-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753629 VXZJURKHGYRBDJ-MPBGBICISA-N 504.356 5.858 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2OC)c([N+](=O)[O-])c1 587842628 VEHJKDVPGGMFLL-CHAGWJKLSA-N 622.513 5.951 5 1 KKBF COc1ccc(C[C@@H](C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 587926127 IPDDQNZWJKGSSB-MRXNPFEDSA-N 550.567 6.208 5 1 KKBF COc1ccc([C@@H]2C[C@]3(c4c(OC)cc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963217257 PMBNPFSONFJVNZ-KWHHMGNGSA-N 789.750 7.262 5 1 KKBF COc1ccc(C=CC=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1Cl 2356425649 HTYHCNAGTOWFSZ-UHFFFAOYSA-N 739.481 13.777 5 1 KKBF COc1ccc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(OC)ccc45)c(O)cc(OC)c32)c1 15274409 OYYLGWXTPCWTAJ-UHFFFAOYSA-N 506.554 7.412 5 1 KKBF biogenic,in-vitro O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1 96932503 APNJMELRUSUTPG-UHFFFAOYSA-N 525.200 7.263 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105198127 MUYZQZIMVVWCGF-GSGKNRHYSA-N 511.651 7.325 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)[C@@H](C)[C@@H]6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3C 169328886 XJVNCRPSJPTIDS-KZKXIVDBSA-N 852.130 11.071 5 1 KKBF CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@@H]8CC[C@H](C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 253952853 UCJADMBSBUCTMC-LRQMCDSKSA-N 925.045 5.938 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc([N+](=O)[O-])ccc4SCC(C)C)[nH]c3c2)cc1 586972255 FZAABRHCSWZHLO-UHFFFAOYSA-N 512.613 5.696 5 1 KKBF CCCCCOc1cc2nc([C@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](C)O)[nH]c2cc1Br 587263975 ITVFGFIOXABGMZ-FKIZINRSSA-N 522.356 5.245 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)cc1F 587556213 VWASRDJZNUKFRR-JYFHCDHNSA-N 501.422 5.508 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 587615568 YONFSMBRAQGDHJ-BVAGGSTKSA-N 505.935 6.808 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3cnccn3)c2c1 587620252 SVKIENRZGYDSBJ-UHFFFAOYSA-N 569.521 6.028 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(Oc3cccc4c(O)nccc34)c2c1 587620982 MUYBQZVZFQXWEI-UHFFFAOYSA-N 582.594 6.599 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3OC)c(=O)c3ccccc23)c(O)c1 587667964 XCRNTOBYTFRGTK-UHFFFAOYSA-N 615.668 5.322 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3OCc3ccccc3)c(=O)c3ccccc23)cc1OCC 587670418 XUXJHGFDWJYYOE-UHFFFAOYSA-N 565.582 6.037 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587712090 NVNDLACXNKFFIU-SAHAZLINSA-N 543.311 5.231 5 1 KKBF C[C@@]1(CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008481 CWSRGRFFYGYQCK-QDPGVEIFSA-N 581.412 5.779 5 1 KKBF Cc1ccc(Oc2c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3n2C)c([N+](=O)[O-])c1 963211132 AQYHSZSTLFWMMP-IKYOIFQTSA-N 785.722 8.059 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Br)cc2F)(c2ccccc2CN2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215050 AWKUOERGUWJAFP-JYBRNLSSSA-N 853.654 7.495 5 1 KKBF CC(C=CC=C(C)C=Cc1ccc(C)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356434939 JYXWNSQXDWWFEW-UHFFFAOYSA-N 528.824 11.718 5 1 KKBF CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@@H]1c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 72153233 MZJHSCUYBWXIDY-FHFPRHJOSA-N 667.784 7.841 5 3 KKBF CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1 199717300 RMNXCLNIKXIFJD-MUUNZHRXSA-N 669.760 5.088 5 3 KKBF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H]1CCCN1C(=S)Nc1ccccc1[N+](=O)[O-] 36323793 GUFLJCKYBAWVTR-PQHLKRTFSA-N 595.725 5.295 5 1 KKBF COc1cc2c3cc1Oc1c(O)c(OC)cc4ccnc(c14)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3[N+](C)([O-])CC2 53242852 DTBYELYRIBFWEE-YNJTUNHHSA-N 592.648 6.936 5 1 KKBF CC1=C[C@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 85798091 XYRCPMXSIHHGSO-SZGHPNGOSA-N 620.610 6.983 5 1 KKBF endogenous,in-man CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@H]1OC1(C)C 85882566 CGHSLDCVYVQRJG-ZVIQXGRTSA-N 552.887 11.839 5 1 KKBF endogenous,in-man CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 105176239 UQUZNMVTHDYOEG-SFTDATJTSA-N 547.656 5.399 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1[C@H](C(C)(C)O)CC[C@]1(C)O 169303920 VDFVQEJGOSCZNZ-JMUSEESPSA-N 570.902 10.793 5 1 KKBF COCCOCCOC[C@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@@]73C[N+]1(C)C 169362919 PPWDJZIJJBUFKQ-QIWICNBBSA-N 930.998 14.445 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238779714 XXKQKINLQAACAL-ULTRRKBWSA-N 638.721 6.244 5 1 KKBF CC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H]1CC[C@@](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)(c3ccccc3)c3ccccc31)C2 254043375 LIIILPIXOYWUHW-OKPILGQXSA-N 600.844 6.256 5 1 KKBF CC1=CCCC(C)(C)/C1=C\C=C(C)\C=C\C=C(C)\C=C\C=C\C(C)=C\C=C\C(C)=C\C=C1/[C@@H](C)CCCC1(C)C 255253037 OGTQPJORVWYFHZ-CIYQYGCMSA-N 536.888 12.462 5 1 KKBF COc1ccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947713 BQZGPFUDHNNDLA-UHFFFAOYSA-N 582.230 5.473 5 1 KKBF Cc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1F 587172880 OLKLRSMZXUBUTD-UHFFFAOYSA-N 712.732 8.444 5 1 KKBF CCOC(=O)Cc1c(-c2cccc(SC(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619875 LUAHMANNMIWLBB-UHFFFAOYSA-N 609.604 6.270 5 1 KKBF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 587622593 DEONGLLJNJJGIU-GGAORHGYSA-N 545.349 5.573 5 1 KKBF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@H]1c1c(Sc2ccc(C(C)C)cc2)n(C)c2ccc([N+](=O)[O-])cc12 961947857 FFKUBKXWHDXWOD-MTFQNXCDSA-N 705.837 6.142 5 1 KKBF C[C@H](CC(=O)O)[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962644758 XAWCSXCQFOJBLW-RRBBIIPZSA-N 506.002 5.350 5 1 KKBF CN1C(=O)C[C@@H]2CN[C@@](C[C@@H](Sc3ccccc3N)c3ccc([N+](=O)[O-])cc3)(c3ccccc3)c3cccc1c32 963038793 ZZWIGLBMBLSKRJ-DEVXKSAMSA-N 550.684 6.398 5 1 KKBF COc1ccc(Cl)cc1NCC[C@]1(c2ccc([N+](=O)[O-])cc2)NCCc2c(Cl)cc(Cl)cc21 963106784 LLAYZPKVBNSSPC-XMMPIXPASA-N 506.817 6.455 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187097 LNNWDNHIYPJBAS-IKYOIFQTSA-N 600.627 7.049 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239299 OZWFLKLNCLXLGP-QGRQJHSQSA-N 794.751 7.635 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(C(F)(F)F)ccc2[N+](=O)[O-])N1C(=O)c1ccccc1 963451763 WVWMTRQHHAFZDH-JTHBVZDNSA-N 509.440 5.336 5 1 KKBF O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl 59784827 LJKQCFCAYJHNCF-UHFFFAOYSA-N 525.940 5.777 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204985 WVMVLLSHBCTVMF-VPUSJEBWSA-N 553.999 5.115 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCC4=C3C)C(=O)[C@]1(C)CC 43300247 NQAAXOVIODRHMY-DOLDHQSHSA-N 580.729 6.989 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163508 VOQQCGPZVSWWRX-UZUQRXQVSA-N 501.612 6.842 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104953407 BXYBFUAVUYOXDR-DEOSSOPVSA-N 551.713 5.078 5 1 KKBF C[N+]1(C)C[C@@]23C4=C5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c6[C@@]6%25C[N+](C)(C)C[C@]%236[C@H]%21[C@@H]6C%21=C%20[C@@H]%18[C@H]%18C%20=C%21[C@H]([C@@H]6[C@@H]5%25)[C@@H]4c4c%20c(c-%13c(c42)[C@@H]%12[C@H]9[C@]73C1)[C@H]%18[C@H]%14%17)c8c1c%10c(c%11%15)c2c%16c%19c%22c2c%241 169347459 FSDQXCDUDGIUJZ-QWQFLLCQSA-N 877.018 11.963 5 1 KKBF CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])o3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C 169364675 GAEULNPWQYCVCR-PRAKAINVSA-N 992.984 5.102 5 1 KKBF CCCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)CCCC 195882991 KVAYGODBHUQGIV-BXCBQBLLSA-N 775.878 5.515 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 261186300 XNLNOPNZZFRERA-BKFFULTHSA-N 867.150 10.003 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2[C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 299855492 BFCNZZJVMUPHNM-GDLZYMKVSA-N 564.443 7.566 5 1 KKBF CSc1ccc(S(=O)(=O)NCc2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)cc1[N+](=O)[O-] 586940718 DGPJWHDVJNANBI-UHFFFAOYSA-N 716.706 5.090 5 1 KKBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586949005 OEYMWNKONVLZER-UHFFFAOYSA-N 553.640 6.753 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587002102 JIFGBMPCARRPRX-XVNBXDOJSA-N 549.812 7.671 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587057489 XRQTUJZSQRPTLN-HSZRJFAPSA-N 557.832 6.593 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3cccc([N+](=O)[O-])c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587269791 GTIHFSYWFAQCJU-UHFFFAOYSA-N 521.485 5.538 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])cc1Cl 587544719 NPOYZIHZAQPDCE-LBNVMWSVSA-N 533.920 6.244 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(-c3ccncc3)c2c1 587621176 RCCGMVJMNPRFTN-UHFFFAOYSA-N 514.563 5.923 5 1 KKBF C[C@@]1([C@@H]2C(=O)c3ccccc3N(c3ccccc3)C2=O)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963034991 ZSYIGWRCEUFSPI-BSKOTCCJSA-N 618.693 6.227 5 1 KKBF CSc1ccc(CC[C@@]2(c3cc(F)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219144 HASCHORKXACVAQ-ROUMXBAISA-N 784.218 8.860 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(F)ccc2Oc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225716 BAWBDUMDTIRELR-BZKUTMRRSA-N 691.624 7.490 5 1 KKBF CN1CCc2c(Br)cccc2[C@@]1(c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 963289901 RIMPFERCVBPFAL-JOCHJYFZSA-N 502.206 5.900 5 1 KKBF CCC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963805346 CIZIODUSGBSTLM-SSEXGKCCSA-N 562.022 6.058 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(Cn1nc(C)cc1C)c1cccc([N+](=O)[O-])c1 963863452 WXNIDUIQVFAPFM-GIGWZHCTSA-N 534.613 5.297 5 1 KKBF CC(C)=CCC/C(C)=C\[C@H](N1CCOCC1)N1[C@@H](c2ccccc2)C[C@H](O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1772598280 OZCYORJTHITAAN-ILKFYWJNSA-N 551.644 5.341 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCN5CCN(S(C)(=O)=O)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772654197 CTFYSBSCJTYBMW-UHFFFAOYSA-N 945.565 7.373 5 1 KKBF O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 1857558889 ACCQUBHGNDOWIV-UHFFFAOYSA-N 516.366 6.409 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C 2356735501 DHNSFMNURMJEQV-YPTBQZEISA-N 893.168 6.196 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@]4(C)[C@H](C[C@@H]5O)[C@H](O)C[C@@H]5[C@@H]6CC[C@@H]7[C@H](CN8C[C@H](C)CC[C@@H]8[C@]7(C)O)[C@@H]6C[C@H]54)cc3cc12 2356815764 CUYJQXXUDSNPSM-BDMKRQIKSA-N 760.160 10.746 5 1 KKBF COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C 36079937 UGVZQONVYMSONW-URLMMPGGSA-O 609.743 6.701 5 1 KKBF CN1CCN(c2cc3c(cc2Cl)CCN3C(=O)Cc2ccc(Cl)c(NC(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1 49605422 OHKKVEOFJWTKGQ-UHFFFAOYSA-N 583.476 5.429 5 1 KKBF COc1c(SC)c(CCN(C)C)c2ssc3c(CCN(C)C)c(SC)c(OC)c(OC)c3sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3sc2c1OC 96085629 SYYGQWWWVKVZAF-UHFFFAOYSA-N 888.369 10.171 5 1 KKBF in-vitro O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 105176005 IVAWLDVBZPHJFF-UHFFFAOYSA-N 551.481 5.341 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165200138 FEOWFIWSFYPKFM-UHFFFAOYSA-N 947.987 8.631 5 1 KKBF COc1c(OC[C@@H](O)CN2CCCC2)cc2oc3cc(OC[C@@H](O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206914909 IWGLSJSAWCTFQS-SVBPBHIXSA-N 664.840 5.349 5 1 KKBF COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 586997869 DNTCISIBQHDZJU-SPAFBDMYSA-N 722.552 5.395 5 1 KKBF Clc1ccc(/C=C2\CCc3c2nc2ccccc2c3-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 587077330 RPQDADQUVJMUFA-XDJHFCHBSA-N 510.000 8.015 5 1 KKBF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2N1 587122775 DJYCQDOTMLEJCP-FNODVLLQSA-N 575.503 6.016 5 1 KKBF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c5cccnc5c5ncccc5c4[nH]2)cn3C2CC2)C1 587173481 XELZCDXWQJPVKK-KRWDZBQOSA-N 533.611 5.433 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587575353 JODPCMDAVLUCLW-RPLLCQBOSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(OC(F)(F)F)cc3)c2c1 587619519 IXXFXRIVJNJLCF-UHFFFAOYSA-N 521.473 5.760 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3ncc([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587664265 ZSVJHZLGUJPXTD-UHFFFAOYSA-N 546.628 5.319 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)c(=O)c3ccccc23)c(O)c1 587666115 TYYFEGQULFICIA-UHFFFAOYSA-N 589.004 6.037 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587692458 KTJIXBAIYKJVTL-VERVWZFWSA-N 510.190 6.629 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587842334 DUECTPSYKSZVKS-YEBMWUKDSA-N 533.419 6.288 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 587862203 HKOJPPNFKYRQNN-UHFFFAOYSA-N 512.531 8.138 5 1 KKBF CNC(=O)c1cc([C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(Br)[n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c1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(NC(=O)c2cccc([N+](=O)[O-])c2)c1)c1cccc([N+](=O)[O-])c1 3935929 VFYAZSTYKPFSFL-UHFFFAOYSA-N 586.469 5.196 5 1 KKBF in-vivo CO[C@H]1[C@@H](N(C)C(=O)c2ccc(Cl)cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27326075 RHBWAFDCVFMIFK-PZFYLCKJSA-N 605.094 6.560 5 1 KKBF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)[C@@H]1/C=C/c1ccc([N+](=O)[O-])cc1 27524697 UOMOHJAKYWEQPS-AOMVISBZSA-N 524.573 6.660 5 1 KKBF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21 44281094 WOYHVLDENCIVMO-MUUNZHRXSA-N 575.065 5.928 5 1 KKBF COc1cc(/C=C/c2cc(O)c(/C=C/c3ccc([N+](=O)[O-])cc3)c(O)c2)cc2c1O[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C2 58592801 JAOIDOGYNDXSAM-BAUXTBRTSA-N 557.643 6.846 5 1 KKBF CC[C@@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 104324329 MWWYSCHPMALVOS-JPYJTQIMSA-N 580.037 6.295 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175471 FNONUZDOLVEYOV-DQHAIFDPSA-N 545.640 5.482 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(-c2ccccc2)c1 165262747 BRMQGKZSKUVPIA-UHFFFAOYSA-N 872.444 9.654 5 1 KKBF CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C 169446801 BGSZAXLLHYERSY-BPHQDFDTSA-N 557.840 5.966 5 1 KKBF COc1ccc(C)cc1N1C(=O)[C@@H]2[C@@H](ON(Cc3ccc(CC(N)=O)cc3)[C@H]2c2c3ccccc3c(Cl)c3ccccc23)C1=O 195502481 SXJXYJHWTUANAW-FZCBKRAZSA-N 620.105 6.038 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255274841 WBXYNQBROQPCES-BXHCJWOASA-N 600.884 8.970 5 1 KKBF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)ccc1Cl 586963779 PFUFAMGEWPXRMK-UHFFFAOYSA-N 521.784 5.018 5 1 KKBF COc1cc(/C=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1Br 586978089 WNZSTCXNRRCLRV-YCRREMRBSA-N 583.394 6.786 5 1 KKBF Cc1c(Br)cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1C 587033956 AICPSEHVDKVAIZ-UHFFFAOYSA-N 511.426 7.278 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1cccc(Cl)c1 587071519 NVDXLJIPVUNEST-VWLOTQADSA-N 626.065 7.307 5 1 KKBF Cc1cc2[nH]c(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc2cc1[N+](=O)[O-] 587121224 YIBQHRCKIILQHE-UHFFFAOYSA-N 517.265 5.938 5 1 KKBF CCc1c(-c2ccc(OC(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620662 XAXNCXHGQGAQLM-UHFFFAOYSA-N 535.500 6.014 5 1 KKBF O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1 653787734 OCHPEDYUGORHJB-UHFFFAOYSA-N 590.514 5.262 5 1 KKBF CC1(C)CCc2c([nH]c3ccc([N+](=O)[O-])cc3c2=NCCCCCCN=c2c3c([nH]c4ccc([N+](=O)[O-])cc24)CC(C)(C)CC3)C1 653913884 NWHVISHKJDZAHR-UHFFFAOYSA-N 624.786 7.557 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]1(c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1 963061435 BGGJDJBBHKNHHL-ZDQHWEPJSA-N 601.612 5.064 5 1 KKBF COC(=O)[C@@]1(CC(=O)c2ccccc2[N+](=O)[O-])c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963087479 SJEBMEOQDPRJNU-GLAVYMFISA-N 806.717 7.193 5 1 KKBF O=C(COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Nc1ccc(Cl)cc1 963227435 CGQOFDJCIGQZGL-HJIQQCSTSA-N 765.131 7.229 5 1 KKBF COc1ccc2c(c1OC)[C@](CCCCC(=O)O)(c1cc3ccccc3c3ccccc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963727486 DIPUYOWIEHAWFU-FAIXQHPJSA-N 640.736 7.648 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1ccccc1[N+](=O)[O-] 1772585230 NFSFJYKXNBHVPQ-UHFFFAOYSA-N 568.605 6.174 5 1 KKBF COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1 1772598605 PYJLLVBRUMLLHN-BHVANESWSA-N 762.244 7.254 5 1 KKBF CCc1cc2c(=O)n(N[C@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OC(C)C)OC(C)C)c(C)nc2s1 1857555263 SBONEHLILJIRJK-FQEVSTJZSA-N 508.537 5.522 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158658082 OPKXZCVOIRTENR-NDOUMJCMSA-N 801.985 9.192 5 3 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216735 CCCZEOGSTYHCRK-LOSJGSFVSA-N 552.455 6.292 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2ccccc2)c2c3c(C[C@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43 85602766 XPMWOYXFKIIBJE-SFTDATJTSA-N 742.733 6.629 5 1 KKBF O=c1c2cc(Br)cc(Br)c2nc(-c2ccccc2)n1-c1nc2ccc([N+](=O)[O-])cc2s1 103291816 ZGSXOVFFNAFLIG-UHFFFAOYSA-N 558.211 6.096 5 1 KKBF COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 105122353 QCKXVEPGNOQOSC-UHFFFAOYSA-N 613.719 5.172 5 1 KKBF CN(C)C1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165203909 RFCKKCWXUBGYTF-UHFFFAOYSA-N 889.947 9.883 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 169723598 AQCMTVYSASRARO-HWDPVIMRSA-N 508.615 5.756 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 586949183 TYBLYXNBTHGCGP-UHFFFAOYSA-N 555.332 6.029 5 1 KKBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)C[C@@H](C)O1 586968235 LZNLVJGAKVQQJM-CHWSQXEVSA-N 529.420 5.083 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325963 INZORODEPSRGBL-LEAFIULHSA-N 533.895 6.094 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587752603 SDWFJDAWFRWZHB-LAJNKCICSA-N 504.356 5.858 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1 587859683 GVMCLBSEVFBPHH-UHFFFAOYSA-N 512.349 6.431 5 1 KKBF C[C@]1(c2ccc(C(F)(F)F)nc2O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221373 XSSCZWRCGRDUJF-FWUCURJTSA-N 680.548 5.852 5 1 KKBF CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236097 MHPKHPNEBAPJTB-MHZLTWQESA-N 733.727 6.128 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 963613735 VUMIOMBKDOTQEB-RFXYEXODSA-N 633.747 9.665 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356652798 QOXCNWZDKKXAOL-AGVMYRRBSA-N 636.914 6.879 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccccc3OCC)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4154425 TYYDFXMZTXDKRI-AHKZPQOWSA-N 538.000 5.496 5 1 KKBF COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 26576885 FAOPTHGFLLUMQK-YTTGMZPUSA-N 583.689 6.226 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn3c(-c4ccc(-c5nnc6sc(-c7ccc([N+](=O)[O-])cc7)nn56)cc4)nnc3s2)cc1 49694656 XLCCZFPMGSNPQB-UHFFFAOYSA-N 568.560 5.169 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 49781898 AVCCDSXROVKBCO-UHFFFAOYSA-N 733.783 5.876 5 1 KKBF O=C1c2cccc(Cl)c2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126877 DWRQUFAXBKEFJN-SANMLTNESA-N 513.377 5.548 5 1 KKBF C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1 73169432 FMOVWGDUYITLGZ-VWTNIKFJSA-N 506.692 5.457 5 1 KKBF CC[C@H](C)Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 82163808 OCDKUZMPCQJUQZ-ZDUSSCGKSA-N 500.411 7.360 5 1 KKBF NCc1ccccc1-c1c2nc(c(-c3ccccc3CN)c3ccc([nH]3)c(-c3ccccc3CN)c3nc(c(-c4ccccc4CN)c4ccc1[nH]4)C=C3)C=C2 82190224 PVCWQURBGYAGRF-UHFFFAOYSA-N 730.920 9.158 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562862 RUNLECFAORINGU-DLJCQXFXSA-O 833.165 12.797 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)O2)C(C)(C)C[C@@H](O)C1 95619559 WEJIOGMJJWSQFC-VKVCJXDTSA-N 568.886 10.788 5 1 KKBF endogenous,in-man COc1cc(/C=C/OC(=O)[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 150555129 QZENZUPUZLKGQA-UYXYOZNJSA-N 651.800 8.188 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(O)c3Cl)cc2[N+](=O)[O-])CC1 165200969 SDUVRVQBLPONMN-UHFFFAOYSA-N 877.892 8.810 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2Cl)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc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c1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccccc1)C(C)(C)O2 299829441 UYVHEMHYWAQEHJ-PFAHJAEJSA-N 536.584 5.078 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059228 VFPANEBYSBXZDQ-VWNXMTODSA-N 600.300 7.812 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587109788 NNTWHOXECFFLBL-UHFFFAOYSA-N 506.278 6.422 5 1 KKBF COc1cc2c3c(c1)O[C@@]1(c4cc(O)ccc4-c4c5cccc6c5c(c5cccc1c45)-c1ccc(O)cc1C6=O)[C@@H](C2)C3=O 587451744 RESNXUWLNZDZII-HTOJEEBVSA-N 574.588 7.296 5 1 KKBF Cn1ccnc1Sc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 963218060 FSEZTEINCXALPM-FIBWVYCGSA-N 738.691 6.351 5 1 KKBF CCOc1ccc([C@]2(C[C@@H](Sc3ccc(Cl)cc3)C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227712 DPNYYIXBVUTDOX-OGZWJJDASA-N 840.263 8.400 5 1 KKBF COc1ccc([C@]2(c3cnccc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 963239308 PIDIMMVYPVWGKE-GSSDHLSPSA-N 732.702 6.482 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)C(C)(C)CCC[C@]1(C)O 2356725910 BWLXXKZUWYZFGI-QFDLSWEHSA-N 586.901 9.742 5 1 KKBF Cc1ccc(Cn2c([C@H](C)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3cc(C(F)(F)F)ccc32)cc1 66129374 SETLSKCTIVDIHS-INIZCTEOSA-N 572.012 8.270 5 3 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC 773533 ZXPHHGVCWLNEQB-UHFFFAOYSA-N 530.512 5.527 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 774822 ZVJQIAIAAWRTLG-UHFFFAOYSA-N 523.929 5.526 5 1 KKBF Cc1ccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6cc(C)ccc6nc45)cccc3nc2c1 28766029 XOHRZRLQSRAFIK-UHFFFAOYSA-N 585.712 5.368 5 1 KKBF O=[N+]([O-])OCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 49841107 GOQSDDLKLRRPMX-UHFFFAOYSA-N 733.828 11.301 5 1 KKBF O=[N+]([O-])c1cccc(C(c2cc(Br)c(O)cc2O)c2cc(Br)c(O)cc2O)c1 73169895 GVPFJFOFGFDIBN-UHFFFAOYSA-N 511.122 5.122 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cccc([N+](=O)[O-])c1 82214927 BLMBAZDATKLRQQ-UHFFFAOYSA-N 511.582 5.377 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 100255855 SZCBXWMUOPQSOX-CHUYWBBRSA-N 600.884 8.970 5 1 KKBF endogenous,in-man O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@H]1c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 103172752 MZMVGRLEVUJXOU-JQTKYWOZSA-N 542.016 6.875 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165376109 JEQKKQNMXMYVJJ-UMSFTDKQSA-N 904.870 8.874 5 1 KKBF CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)NCC)C(CC)=N1 169716144 QQBCCUCHUBUQEQ-LQFQNGICSA-N 663.863 6.938 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257883 SLKMYWJQWCBZMS-MADSVWGPSA-N 880.049 6.334 5 1 KKBF Cc1c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587750811 JQLUPESSJXIDLO-HAWMADMCSA-N 508.391 6.431 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937420 RKMHBFLGPNXZDG-HSOCMXPFSA-N 886.831 6.358 5 1 KKBF CC1(C)COC(CCCC[C@]2(c3cc4ccccc4c4ccccc34)NCCc3nc4ccccn4c32)OC1 962992109 XGFRQPOUROKBMJ-UUWRZZSWSA-N 519.689 6.990 5 1 KKBF COc1ccc([C@]2(C=C(SC)SC)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963024078 QOQVVHLEWLLOGZ-NHZFLZHXSA-N 593.774 6.654 5 1 KKBF Cc1cc([C@]2(c3ccccc3Br)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963215542 BQIDTHOFSCQKRH-WOGQQFDQSA-N 751.546 7.227 5 1 KKBF COc1ccc(NCC[C@]2(c3ccc4ccccc4c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240612 RHAQGEDABPMCSG-PIFWXFIOSA-N 780.790 8.377 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cc(C)ccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963350464 CBBUSLSWDKSCBO-CONSDPRKSA-N 564.594 6.047 5 1 KKBF CC[C@H](C)COc1cc([N+](=O)[O-])c([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)cc1OC 963419592 UKSZHJUEETVXPD-PRNOATFWSA-N 557.603 5.751 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(CC(=O)O)c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4)[C@H](CCC(=O)OCC)[C@H]3C 2356872887 ZBVQEWYTGAMURR-ZJSXRUAMSA-N 580.729 7.443 5 1 KKBF CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 72134886 TWJBFYAEHGJSAT-UHFFFAOYSA-N 654.949 6.566 5 3 KKBF CCOC1=C2CN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccc(Cl)c3)C[C@@H]2N(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](c2ccccc2)C1 95570440 ZZKCGKNLCXXPEO-ZDCRTTOTSA-N 708.258 7.187 5 3 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c4cc(OC)cc(OC)c4c(O)c4c(=O)cc(C)oc34)c2c1 1580528 MBDIPBHBEVOYQB-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF endogenous,in-man CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4078616 IKAANNHEWJPUGZ-XTEPFMGCSA-N 567.042 5.172 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274646 BRPZXLXUDBNSKM-JWQCQUIFSA-N 518.010 5.638 5 1 KKBF COc1ccc(CN(CCN(C)CCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1 28244237 LOSCMRFIWFEQRR-UHFFFAOYSA-N 672.738 5.741 5 1 KKBF CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccncc3)c2)[C@H]1[N+](=O)[O-] 53007187 LQIJUXYNPLIBRQ-XTHXZNCLSA-N 523.637 5.733 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCC4CCCCC4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163529 PGRWORFUVZQCCD-UHFFFAOYSA-N 501.612 6.843 5 1 KKBF CCN1CCN(C[C@@H]2S[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82165101 QYWINVBBKSLXRA-VBTAUBHQSA-N 736.859 5.018 5 1 KKBF O=C1NCc2ccc(cc2)-c2cccc(c2)-c2ccc(cc2)CNC(=O)c2cccc(c2)OCc2cc(cc([N+](=O)[O-])c2)COc2cccc1c2 84652580 FFTLTFMTSYQMNB-UHFFFAOYSA-N 675.741 8.260 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)/C=C\C1=C(C)CCCC1(C)C 85591416 ANVAOWXLWRTKGA-KBHHYMRLSA-N 536.888 12.462 5 1 KKBF C[n+]1cccc(-c2c3ccc([nH]3)c(-c3cc4ccccc4[n+](C)c3)c3nc(c(-c4cc5ccccc5[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1 95539886 XNYUEAZZTZLSRN-UHFFFAOYSA-N 829.024 10.081 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 100778236 DJOWTWWHMWQATC-BUOCEKEJSA-N 602.900 8.713 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(F)cc4)nc(Nc4ccc(F)cc4)n3)n2)cc1 103204279 DPTLISGFTSTEIH-UHFFFAOYSA-N 518.509 6.412 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(Br)cc1Br 103280182 AUKYCYLMAVUDJT-UHFFFAOYSA-N 520.443 5.839 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)NS(C)(=O)=O)ncn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571887 CZCQGWJSZNOCKN-PGUFJCEWSA-N 958.589 7.442 5 1 KKBF CC[N+]1(CC)C[C@@]23C4=C5C6=C7[C@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c%16c%17c%18c%14c%14c9c%12c9c%12c%11c%11c%19c%20c%21c%22c%23c%24c%25c%21c%21c(c=%18c%14c9c%21c%20%12)[C@H]%25[C@H]%17[C@]9(C1)C%16=C([C@H]5[C@H](C%23=C4[C@H]([C@@H]%22%19)[C@H]2[C@H]%10%11)[C@@H]%249)[C@]61C[N+](C)(C)C[C@@]%151[C@@H]%138)[C@@H]73 169293214 NGNGGBPHDITQSP-JTDGEJKESA-N 905.072 12.654 5 1 KKBF O=C1C[C@@H]2OCC=C3C[N@@+]4(Cc5ccc(-c6ccccc6)cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 253793179 WAQFJNKEGRGXNP-KTDUIXQZSA-N 501.650 5.475 5 1 KKBF C[N@@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261111453 IDKSCGSLZJPHGN-JCIMKDCBSA-N 614.874 8.001 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@H](C)CCC[C@H](C)CCCCC)[C@@H]3C 261499716 VLMUKTSQARJLRE-POXHOCHISA-N 827.167 13.429 5 1 KKBF endogenous,in-man CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)C 586922874 XZTUIKCXRYTCRE-UPBYMFOZSA-N 889.983 10.568 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 586999599 AHCJWQHPHTVNFY-ZPQAMKRNSA-N 776.736 9.234 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1OC 587238779 PXHKSYQLYQLLLY-UHFFFAOYSA-N 593.643 7.705 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587261457 BVYPZZRPLCXQPS-HNNXBMFYSA-N 540.370 6.164 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c12 587273275 RGAZAKPFFJTLIB-UHFFFAOYSA-N 518.451 7.202 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccc([N+](=O)[O-])c21 587577573 SSXIWAVIWUVSJW-SQJMNOBHSA-N 502.479 5.741 5 1 KKBF CCOC(=O)c1c(-c2ccc(Br)c(OC)c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619261 FPDKNTRTSGAROP-UHFFFAOYSA-N 622.425 5.639 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c([C@@](O)(c3ccccc3)C(F)(F)F)c2c1 587619621 KTUPQRIBUYRVMJ-SANMLTNESA-N 577.581 5.981 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc([N+](=O)[O-])c3O)c(=O)c3ccccc23)c(O)c1 587663331 AEYMRDDZAXHTJR-UHFFFAOYSA-N 530.581 5.478 5 1 KKBF CCN(CC)CCCCOc1cc2oc3cc(OCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(OCCCCN(CC)CC)c1CC=C(C)C 653717438 GWNFIVUBTJJRMQ-UHFFFAOYSA-N 792.159 10.475 5 1 KKBF CN1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3c(Cl)cccc3Cl)cc2)CC1 653874624 QWQBYWTZELGODP-UHFFFAOYSA-N 538.435 5.909 5 1 KKBF COc1cc(OC)c([C@@H]2Oc3ccccc3C(=O)[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963228634 SVHLJMJVFWJZPD-ZISLLZFFSA-N 803.733 6.707 5 1 KKBF C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(N5CCN(c6ccccc6)CC5)cc4c32)ccc1C 1772657274 GHZXZMFBJGUDPJ-UHFFFAOYSA-N 515.617 5.298 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)cc1 1857631795 HQZNEBWWZAZDOL-UHFFFAOYSA-N 778.869 6.688 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC(C)=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC(C)=CCO)C1(C)C 2356681014 BBIJUXNHOYRCKI-XDFNOTDQSA-N 719.151 13.817 5 1 KKBF COc1cccc(CNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)c1OC 774651 OOYCUUYBQVJWRT-UHFFFAOYSA-N 537.912 5.246 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4052723 PLLLREXODNNODP-GGAORHGYSA-N 518.784 6.006 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82214816 YPLVDIFZADRHSB-VQTJNVASSA-N 503.603 5.366 5 1 KKBF Cn1c2c(O[C@@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)c(O)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041810 NQAQWRPJTRYUKE-JSOSNVBQSA-N 583.593 5.046 5 1 KKBF CCN(CC)CCCNc1nc(NCC(C)(C)CNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 105139302 NDHBFFBXLFHGEB-UHFFFAOYSA-N 609.772 5.276 5 1 KKBF CCc1c[n+]2ccc3c([nH]c4cccc(OC)c43)c2cc1C1=CN2c3ccccc3[C@]34CC[N+]5(C)C/C(=C/CO)[C@H](C[C@@H]35)[C@@H]([C@@H]1O)[C@H]24 138176060 LTNBQBFWZNZZMF-JFJSMFJZSA-O 626.801 5.260 5 1 KKBF CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 150594987 MHNNUCFPEURPIX-OJXFFNQFSA-N 758.901 6.830 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169297544 SPVLXLKDUQTNJT-KMYPOQQFSA-N 579.584 5.452 5 1 KKBF [O-][N+]12CCCC/C=C/CC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4/C=C/CCCC[N+]4([O-])[C@@H]31)C2 169358648 WICBUBMWBCQGEG-YWXJAXIZSA-N 580.773 6.881 5 1 KKBF CCC(=O)CCCCCc1[nH]c(O)c2n(c(O)c([C@@H](C)CC)[nH]c(=O)c(C[C@@H](O)c3ccccc3[N+](=O)[O-])nc1O)CCCC2 169726473 RGCSYUOQCDTHCU-CCLHPLFOSA-N 627.739 5.381 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 255224257 KWOZSBGNAHVCKG-IYQUJWAFSA-N 889.235 13.481 5 1 KKBF CC[N+]1(C)CCN(C(=O)[C@]23CC[C@@H](C(C)C)[C@@H]2[C@@H]2CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1 299886586 XKQSNFLKDFKDIT-ANSAMVHZSA-N 567.923 7.602 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5ccc(Br)c([N+](=O)[O-])c5[nH]4)c3n2)cnn1C 587130239 QGOPSAGZXOCOIM-UHFFFAOYSA-N 557.359 5.551 5 1 KKBF CN1c2ccccc2[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587590876 ZVKATOMDOHMYNH-CYEXUTLASA-N 552.586 6.384 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587613988 QMXRPMDQKMALLF-LEAFIULHSA-N 531.542 6.172 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C=C2\N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587705073 LEVMNTIOMFXDPL-JLLGQJEMSA-N 554.382 6.656 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCc1ccc([N+](=O)[O-])cc1 587750356 HVOIAENYCFDDKK-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF COc1ccc(/C=C\Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(OC)c1 587929015 JSGNWCZNEMKQFA-ARJAWSKDSA-N 548.551 6.118 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962398983 BPPJHPXNZQZHNX-CWTKIQHKSA-N 613.626 7.132 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2CN2CCOCC2)(C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219993 UXKPFWHTRPLXLV-OMGNGIFRSA-N 734.762 6.345 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc3ccccc3oc2=O)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237280 OBRUBDTZEQBNGA-JKFCTSDTSA-N 717.565 6.381 5 1 KKBF CCC(=O)[C@@H]1C(=O)CC[C@H](c2cccc(Oc3ccccc3)c2)[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240647 RJIQFGCXOUUTJJ-YRUBGNLDSA-N 811.800 8.199 5 1 KKBF Cc1cccnc1[C@@]1(c2ccc(Cl)cc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241473 UDIUOWYVVLHOAZ-SDZGCHGRSA-N 741.540 7.771 5 1 KKBF O=[N+]([O-])c1ccc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)c(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2c1 1857588247 RAUWLHWWLXAZTK-UHFFFAOYSA-N 562.257 8.370 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C 2356711544 DHHWDJUUTBWANN-LQFQNGICSA-N 566.870 10.323 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@@H]4CCC(=O)[C@@H](N)C(C)C)c(CCC(=O)O)c3C 2356790677 FVTSLVNHWKACQN-GZGVDWRWSA-N 581.761 6.903 5 1 KKBF Cc1oc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)O[C@@H](C)[C@@H](C)C6=O)c(O)cc(O)c3c(O)c2c(=O)c1C 85593625 OXYDHUNPMSPUCC-KOLCDFICSA-N 544.512 5.217 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)NCCc4ccc5c(c4)C(C)(C)[C@]4(C=Nc6c(ccc7ccccc67)O4)N5C)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 95547769 GHZKSLHNTOXULA-ANFMRNGASA-O 784.937 8.345 5 1 KKBF COc1cc(N[C@@H](C)CCCN[C@H](c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c2nnnn2C(C)(C)C)c2ncccc2c1 95591326 CSFKMVHCMLIAMJ-WMVDTGQWSA-N 670.775 5.027 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C 95913367 DYUUPIKEWLHQGQ-KWRMDMRXSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro CCCCN(CCCC)CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104953068 KVRSWMULGQOPPK-RUZDIDTESA-N 551.713 5.078 5 1 KKBF CCN(CC)CCCNc1nc(N2CCC(CCCC3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)CC2)nc2cc(OC)c(OC)cc12 163921348 RGXBJHXEMDHJEN-UHFFFAOYSA-N 689.902 6.947 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5c(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165362150 DDWCQQKANLHOCZ-UHFFFAOYSA-N 942.530 9.991 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627235 ACYAOVIUTFCUMZ-ZMYLGTBFSA-O 767.062 11.294 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255284809 YNNRPBRNWWIQPQ-TZNCLHNISA-N 600.884 8.970 5 1 KKBF O[C@H]1CC[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c2c2c4c4c6c6c(c%117)c%12c7c%14c%11c%12c%15c%18c%14c%20c%21c%15c2c2c4c6c7c%11c2c%15c%14%12)=C2C[C@@]4(CC[C@@H](O)C[C@]94C(=C%17C%19)[C@@H]%10[C@@H]%16%13)[C@@H]([C@H]85)[C@@]23C1 299809662 LSJSESLTYNKSAE-LKSVSCKGSA-N 872.938 14.166 5 1 KKBF O=C(O)c1cc2[nH]c(CCCCc3cccc(O)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586896022 GDGQXEZUSCJHRC-UHFFFAOYSA-N 520.541 6.116 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(Br)o3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587006933 SLBKMVCJANGVKV-UHFFFAOYSA-N 517.291 5.867 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587036865 BBQUWCUTMBXUSX-UHFFFAOYSA-N 503.609 5.731 5 1 KKBF O=C(O)CC[C@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602284 HPNLJFRKTHBWME-BZKUTMRRSA-N 514.533 7.012 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587936238 HHUSLTOZQCPROH-LRBWJEMJSA-N 886.831 6.358 5 1 KKBF Cc1ccc(Oc2c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3n2C)c([N+](=O)[O-])c1 963211141 AQYHSZSTLFWMMP-LBHUVFDKSA-N 785.722 8.059 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCC[C@H](c3ccc(Cl)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220717 IKVVVFGJCPKYKI-LXNQVOSDSA-N 684.101 7.676 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732511 UNSWDHXAFQPZMP-UMSFTDKQSA-N 626.065 7.070 5 1 KKBF O=[N+]([O-])c1ccc(-n2cc(C=C3c4cccnc4-c4ncccc43)c(-c3ccc(F)cc3)n2)c([N+](=O)[O-])c1 1857595145 YCFFUJIDXIGCNS-UHFFFAOYSA-N 506.453 5.854 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158657227 GUPZURGDJZGOCB-CXNSMIOJSA-N 830.983 6.944 5 3 KKBF COc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4080549 XIXCLTYXGQWVCF-NOZRDPDXSA-N 544.391 5.370 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3C=O 4429636 NRKVRRFBTLEIJV-UHFFFAOYSA-N 592.696 6.850 5 1 KKBF CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc12 95542301 VOBLEUYUONVXOI-DHUJRADRSA-N 766.858 5.040 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccc(O)cc1 103174934 XSWFBTVKGSYBNI-NDEPHWFRSA-N 553.578 6.273 5 1 KKBF C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@@H](C)[C@@H]5CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C-](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C 150341458 WHYSTWNSKWSQQE-ICMCHARKSA-N 868.196 12.561 5 1 KKBF in-vitro COc1ccc2oc3c4c(cc(OC)c3c(=O)c2c1)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 150621662 FAZZBVWXPKVMGW-VQKGBTERSA-N 732.779 5.874 5 1 KKBF O=C1c2ccccc2[C@](O[C@H]2CCC[C@@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 169699788 PLMKMNORAQBERX-ITLAICGJSA-N 521.013 6.206 5 1 KKBF O=C(O)c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(C(F)(F)F)ccc1[N+](=O)[O-] 205061877 VTYWGNAVIMANCM-UHFFFAOYSA-N 539.318 8.076 5 1 KKBF CO[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2ccc(C)c(C)c2C)C(C)(C)C1 238740161 RHCKURBVJKJSII-WFMAVJOASA-N 562.882 11.787 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3cc4c(cc3Br)OCO4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586998379 IMIPOMPWNBFOPV-BHQIHCQQSA-N 597.377 6.507 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c3cc(Br)ccc3n2)c1 587004260 VNZVFSSQYCVJGM-FYWRMAATSA-N 556.463 9.026 5 1 KKBF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cs1 587020194 GUDXTXQIMMIYKT-UHFFFAOYSA-N 584.610 6.239 5 1 KKBF O=C1C[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1 587501506 IZOAMRXZUJLAIC-SANMLTNESA-N 508.368 6.176 5 1 KKBF COc1ccc(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(O)c2)cc1OC 587926910 LUZVCMHETOWQRU-UHFFFAOYSA-N 600.583 6.902 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 653739287 UBCULVQLEWSNSJ-FQBGPNSXSA-N 688.910 7.413 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1[N+](=O)[O-] 963029433 UTCKELYUARVKJL-NHZFLZHXSA-N 640.652 6.411 5 1 KKBF CCOC(=O)[C@@]1(C[C@@H]2OCCc3ccccc32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227694 QTWOUPRGVJVWEL-HGGRHQTJSA-N 723.691 5.932 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369726 XWFTYKWVNWCYDE-OMBCEYFDSA-N 670.718 7.492 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772629195 PVJUXYZCMZQLFY-MFHMDBKZSA-N 939.871 9.290 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5[C@@H](C)OCCCCCC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 1857537015 KPQXJRIUCZKXHV-AREMUKBSSA-N 664.847 9.303 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C 1857557232 ACALQEKQXSAIEC-LBPJEAKVSA-N 641.890 8.122 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356595859 WBEFBIPYSADVHW-IOOWNVKNSA-N 624.815 5.657 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@@H]1C(C)=CC=CC1(C)C 2356693602 KVKOPGJGOPHXFQ-PQQNNWGCSA-N 568.886 10.405 5 1 KKBF Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1 5580103 MGRNASASVLCAAS-UHFFFAOYSA-N 528.704 7.146 5 1 KKBF C[N+](C)(C)[C@H](COCCCCCCCCOc1ccc(OCc2ccccc2)cc1)Cc1ccccc1 28645058 XOOLSFXEZFXETF-HKBQPEDESA-N 504.735 7.319 5 1 KKBF CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3 28819546 ZMGWQVOSGNDWNU-INIZCTEOSA-N 532.438 5.455 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(/C=C/C(=O)O)=C4C)c(C)c3C=C 59817768 HXGOSPPVJREYTM-VSUJLWMZSA-N 586.648 6.716 5 1 KKBF c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5nc(nc6[nH]c(nc-2n1)c1ccccc61)-c1ccccc1-5)c1ccccc41)-c1ccccc1-3 87515609 RZZZFXPOFKWSOB-UHFFFAOYSA-N 642.686 8.431 5 1 KKBF in-vitro CC(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C 95636216 AIBOHNYYKWYQMM-IQKLXLPLSA-N 534.872 12.548 5 1 KKBF in-vitro CC/C=C\C=C\C=C\C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C=C\C=C\C=C/CC 150562340 DDKZSATYMHCURC-VZUFYJQKSA-O 775.041 11.012 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(NC5CC5)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165219792 NWSNSYXABKAAGD-UHFFFAOYSA-N 884.500 8.753 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCNCCCNCCCNc3c4c(nc5ccccc35)CCCC4)c-2c1 169718677 UXTFWAJYDNDQIT-UHFFFAOYSA-N 637.876 7.363 5 1 KKBF COc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1S(=O)(=O)Nc1ccc(Br)cc1 586947950 IWLQRUIANPMDMX-UHFFFAOYSA-N 560.433 5.898 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058256 RCPUITDGRDEVQE-LADGPHEKSA-N 522.392 6.445 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)nn1-c1ccccc1F 587156754 RHTLWYQWQWFOBO-UHFFFAOYSA-N 562.513 5.845 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Br)c(F)c4[nH]3)c-2cc1F 587173104 VKQVJMPOAFNOKE-UHFFFAOYSA-N 777.601 8.898 5 1 KKBF O=C(O)c1cc2[nH]c(-c3coc4cc(F)ccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587174185 GAQJEMKTAYUJIN-UHFFFAOYSA-N 506.445 6.397 5 1 KKBF O=C(NC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236461 LQCPWVATPHKVLZ-UHFFFAOYSA-N 589.490 7.712 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611817 JXJSJNAXVXCMQX-FUFSCUOVSA-N 578.046 6.614 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccnc(SC)n3)c2c1 587621340 UFVTWBLXVZIMIM-UHFFFAOYSA-N 565.608 5.871 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587747164 MRVXKRLCUZLZEI-SGANQWHYSA-N 529.362 5.174 5 1 KKBF C[C@@]1(c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223746 MAGRGXJERBIZQN-NXVGIJDASA-N 733.661 7.237 5 1 KKBF C[C@]1([C@H]2CC2(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228280 RGARYRSROZXHLT-TYPXCFOJSA-N 595.511 5.339 5 1 KKBF CCCNC[C@H](O)COc1cc2oc3cc(OC[C@H](O)CNCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772572369 WGPYVPWVJYQTFO-LOSJGSFVSA-N 640.818 5.156 5 1 KKBF COc1c(OC[C@H](O)CNC2CCCCCCC2)cc2oc3cc(OC[C@H](O)CNC4CCCCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772598624 QRPSIFDFRNQUAM-VSJLXWSYSA-N 777.056 8.562 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC2CCCCC2)cc1OCc1ccccc1 2484049 NLPYWWKRCWCLAF-UHFFFAOYSA-N 562.022 7.220 5 1 KKBF COc1cc(OC)c2c(c1Cl)O[C@](OC)(c1ccc(Cl)cc1)[C@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 28654332 FWALVTMOZWLTMR-JWQCQUIFSA-N 612.875 6.679 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccccc1 42989861 CVXAMNNDULTIHT-NDEPHWFRSA-N 521.580 6.862 5 1 KKBF CC(C)CN(CC(C)C)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 82136182 SWXHJBRQQKVFHE-UHFFFAOYSA-N 510.038 6.114 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100781312 JRHJXXLCNATYLS-CKGLUFSGSA-N 584.885 9.615 5 1 KKBF endogenous,in-man COc1cc2nc(N3CC[C@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105133587 FDFJFOZTRZIWTA-VWLOTQADSA-N 627.746 5.211 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(C[C@H](C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 150540695 NBLJCYXDMJFFLD-PMACEKPBSA-N 850.826 6.356 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238755518 CQIKWXUXPNUNDV-MRXZNOIGSA-N 871.220 13.964 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CC[C@H]2CCCN3CCCC[C@H]23)cc1 299838376 QGSQQXRDJMSVIF-AHDUPELXSA-N 527.716 7.429 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 586933776 WEUDORRCEWHPKM-GDLZYMKVSA-N 746.644 6.405 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(Sc4ccccc4)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587036808 ACWCYOPGQQMCIE-UHFFFAOYSA-N 512.641 8.050 5 1 KKBF C[C@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587322084 FZNANKQYDMJCOY-LAUBAEHRSA-N 527.719 5.595 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccc(Cl)cc3)c2c1 587617813 KEUVWQVXHVNRHH-UHFFFAOYSA-N 533.993 6.873 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)c3ccccc23)cc1OCC 587668534 DBEWYCIXGVPBOE-UHFFFAOYSA-N 643.697 5.515 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847982 VSGZDBDJYXXAAI-VERVWZFWSA-N 507.812 6.925 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 961778301 QHZFLFXVEIHWRR-WJOKGBTCSA-N 597.543 7.799 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1 961782726 ZPPMSVNYNYUXSP-JGCGQSQUSA-N 557.647 6.215 5 1 KKBF CC(=O)c1ccc2c(c1)[C@]1(CCCC(=O)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-])N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621228 CGBMFEKMKUDQPD-KNAJXNNHSA-N 618.561 5.510 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 963136361 FGKSQKDSUMDVGT-YLJYHZDGSA-N 570.674 6.148 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]12c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 963148771 OJMUEJIVRUXTOH-QVALMXSSSA-N 840.907 8.667 5 1 KKBF COc1ccccc1/C=C/[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213929 JCBCTEYAYMNHQX-SZOKHSAGSA-N 713.699 7.435 5 1 KKBF Cc1nc(-c2ccc(Cl)cc2)sc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219673 HYSCHODNJSUIJG-CZZIKKGSSA-N 727.151 7.818 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cccc(I)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225895 CDEWYFONSHDJJN-FRQQJOPASA-N 863.658 8.221 5 1 KKBF Cc1cc([C@]2(CSc3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1OC(=S)N(C)C 963226422 NVIJYQATAXNHIK-NDRYZEJLSA-N 852.919 8.486 5 1 KKBF COc1cccc2c1[C@]1(CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230870 JEBVMDIPZSTMOW-UVMFRMCBSA-N 637.601 5.667 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OCc1ccc([N+](=O)[O-])cc1 1772653810 AVHVAWORYAADDV-UUIMEJOCSA-N 627.719 5.538 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215034 VJLHTDQPCBFRSL-IZZNHLLZSA-N 509.603 5.951 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)CN3CCOCC3)c(Cc3ccccc3)cc2c1 43010936 SJHZAKMXDMJYBA-SANMLTNESA-N 503.530 5.031 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100781503 SVQBXFMDOMCWNO-FLAVQUBASA-N 600.884 8.729 5 1 KKBF endogenous,in-man COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@H]3C2=O)cc1 254129206 DGKFVZWKJNAMFW-GKLSOTOOSA-N 501.583 5.918 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587138510 KXENHQLBHOVPEY-VWLOTQADSA-N 603.513 6.619 5 1 KKBF Cc1cc2[nH]c([C@H](CCCC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587225990 RDWRTLXOZDRQDG-VWLOTQADSA-N 512.610 7.186 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(F)cc1 587326828 NDHSMEQODNDZTO-XNMGPUDCSA-N 524.331 7.049 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1[N+](=O)[O-] 587576573 OYMNZDPHEYTDRW-VAVYLYDRSA-N 527.485 5.405 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(=O)c3cc(Cl)cc(Cl)c3N)c2c1 587618076 NJMDNXNQPXVAKW-UHFFFAOYSA-N 627.462 6.661 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C/C=C2/N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587705074 LEVMNTIOMFXDPL-OTRGYILASA-N 554.382 6.656 5 1 KKBF O=C1c2cc(I)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(Br)cc1F 653836240 ROWRHVVMGNSJDC-UHFFFAOYSA-N 555.097 6.185 5 1 KKBF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@]1(CCSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 961952285 OPKXBSGUHPMLIW-IGVZRYHESA-N 673.191 5.366 5 1 KKBF CC(C)c1ccc([C@]2(c3cccnc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963215868 NRHHWKQLIOZAQY-AJCPBJRWSA-N 700.704 7.279 5 1 KKBF CSc1ccc([C@@]2(C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963228491 SGGZJQGCAJYOIY-IEWVHIKDSA-N 695.628 6.997 5 1 KKBF Cc1cc2c(cc1O)[C@@H](c1ccc(C)c(Oc3ncnc(Oc4cc(C=O)ccc4C)c3[N+](=O)[O-])c1)N[C@H](C(=O)O)C2 963529803 YOMDOLRIZNNLJA-BKMJKUGQSA-N 570.558 5.101 5 1 KKBF CC[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@]1(c3ccccc3)CC[C@H](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)c3ccccc31)C2 253951832 LIIILPIXOYWUHW-DDQFPQENSA-N 600.844 6.256 5 3 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3ccccc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4050689 DSZPESPBDUNYEW-AHWVRZQESA-N 501.539 5.029 5 1 KKBF O=C(O)c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1 13471847 SEKKPFKIZQTNBV-UHFFFAOYSA-N 504.546 6.484 5 1 KKBF COc1nc([N+](=O)[O-])cn1C[C@H](OCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1Cl 66098125 CBTPIFFFCIDJOF-KRWDZBQOSA-N 506.264 5.963 5 1 KKBF Cc1ccc(CNc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)o1 82134296 RAYPJSOIXGYWOC-UHFFFAOYSA-N 511.460 5.514 5 1 KKBF C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 95858520 SOCNQJVGJBFKGH-UHFFFAOYSA-N 584.123 6.691 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(/C)CCC=C(C)C 98209419 FJOCMTHZSURUFA-KIHCTWBISA-N 568.930 12.787 5 1 KKBF in-vitro CCOc1ccc(CCNc2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105165110 PCLSRQDYGDMDFG-UHFFFAOYSA-N 549.672 5.868 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@@H](C)C4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190916 XPBHBLIAFIIBNH-HDICACEKSA-N 531.638 6.342 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OCc2ccccc2[N+](=O)[O-])C[C@H]1C[C@H]3O 118919848 KNEAGOHBCJMDEI-LUBZBQSCSA-N 527.702 6.611 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCc1cccc(OC(F)(F)F)c1)OCc1ccccc1 163562544 FEHVUKRPFJINQW-RUZDIDTESA-N 685.681 6.128 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 255264009 RZEVGLVRLUDYEA-DJKKSTPASA-N 600.884 8.970 5 1 KKBF CC(/C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255269511 SZCBXWMUOPQSOX-WJWYHWCVSA-N 600.884 8.970 5 1 KKBF C[C@](CSC[C@@](C)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1 299828883 HLYJZNLEINAZNN-KKLWWLSJSA-N 594.641 6.324 5 1 KKBF CCOc1cc(/C=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Br)c1OC 586978187 NDLBWMUULHZEHE-RUDMXATFSA-N 627.447 7.185 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587002219 KRUCAYMPINGYHY-ALCCZGGFSA-N 502.328 6.023 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)ncc4[nH]3)c-2cc1F 587172854 NNHVBHIWKUTJTM-UHFFFAOYSA-N 749.700 8.410 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587181190 VHJVEXAHBQKBEJ-HNNXBMFYSA-N 972.879 7.392 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])cc1Cl 587544733 NPOYZIHZAQPDCE-LEAFIULHSA-N 533.920 6.244 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(N3CCOCC3)c2c1 587618399 PJHKNCJEKYGYOO-UHFFFAOYSA-N 587.452 5.152 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)n3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)c(O)c1 587663611 MORZJAYIGVCRQP-LJQANCHMSA-N 562.627 5.190 5 1 KKBF Cc1ccc(CC[C@]2(c3cc(F)c(F)c(F)c3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c(C)c1 963008463 CEKRNAYUQXMODU-RKGUSQQBSA-N 631.698 7.745 5 1 KKBF CC1(C)c2ccccc2C2(c3ccccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963217972 FCVKYHXYYKTVDA-XIFFEERXSA-N 697.700 7.400 5 1 KKBF COc1ccc(SCc2cnc(SCc3c(F)cc(C(=O)NCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC 1772587943 FEJLUCVRJBUJSP-UHFFFAOYSA-O 631.766 6.327 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356388290 YZHIJCLHPFRXMT-ZYIRWWKFSA-N 723.139 13.239 5 1 KKBF CC(=O)O[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(C)(C)OC(C)=O 2356607427 URFNYMOYBWPEEF-WBCKFURZSA-N 652.960 11.855 5 1 KKBF CC(=O)Oc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)ccc(C)c2C)c(C)c1C 2356706544 JVQHJTZHWCFJRO-UHFFFAOYSA-N 586.860 11.643 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]3[C@@H](CC[C@@H]1[C@@]2(C)O)[C@H]1C[C@@H](O)[C@H]2C[C@@H](O)[C@@]4(CC[C@H](CCc5ccc6cc7ccccc7cc6c5)C4)C[C@@]24CC=C[C@@H]3[C@@H]14 2356812151 BSGIHDXWLGFDQL-DOVMGUQKSA-N 714.047 9.180 5 1 KKBF COC(=O)C1=C(c2ccc(OCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 66167104 LELCEKCEDNLCNV-RPLLCQBOSA-N 527.577 5.247 5 3 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 2479944 XIDUQZRODJQAAZ-UHFFFAOYSA-N 561.444 5.902 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1 2482844 JYIJUOONOMSHNZ-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF O[C@H](CNC1CCCCC1)COc1ccc(C(c2ccc(OC[C@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529182 JOALWWNFUFOTTQ-XPSQVAKYSA-N 686.937 8.497 5 1 KKBF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NCc1ccccc1[N+](=O)[O-])CC2 52969519 LQTSLJRIWRBARN-FQEVSTJZSA-N 508.596 5.147 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 53598263 RNAYAOTXBWVILQ-BHYZAODMSA-N 610.711 5.167 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)C 64436376 NHKJSVKSSGKUCH-DBWJSHEJSA-N 540.920 13.242 5 1 KKBF in-vitro CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 85511645 KBPHJBAIARWVSC-NYGUTDADSA-N 568.886 10.403 5 1 KKBF biogenic,in-vitro COc1ccc2[nH]c3c(C(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95539855 GQLHOHSMJKCVLW-UHFFFAOYSA-P 806.964 7.375 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2cccc([N+](=O)[O-])c2)n1 105162914 UIRPVZZGXCGDMZ-UHFFFAOYSA-N 567.524 5.630 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc(N)c(Cl)c3)cc2[N+](=O)[O-])CC1 165176253 RMDOWIWJHKVVQV-UHFFFAOYSA-N 878.884 7.150 5 1 KKBF CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C\[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)/C=C(C)/C=C(C)/C=C\[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C\C=C/[C@@H]2C)cs1 169363345 GCJHMXOEWFRANW-QMCAVNHXSA-N 888.137 10.836 5 1 KKBF Cc1cn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12 198620328 PSTYPSMLZZXBHH-NRFANRHFSA-N 533.584 6.762 5 1 KKBF CC1(C)C[C@@H](c2ccc(Cl)cc2)[C@H](CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)CO1 261079625 BNANQJKSRMTGIB-PJTQZDKOSA-N 908.421 8.398 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 299812008 KMSFONJYUATCJB-RVPKURLMSA-N 873.192 13.026 5 1 KKBF COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCn1ccnc1[N+](=O)[O-] 299826350 ZFXYTVIPXWJZDW-UHFFFAOYSA-N 607.042 7.108 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 586949190 UKUDKFLYDDTKAK-UHFFFAOYSA-N 559.442 6.045 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587002063 JAHAMKUHDBUFJU-RVDMUPIBSA-N 570.490 9.416 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1O 587329690 AJGGOVIYFUGJNN-GRKNLSHJSA-N 543.547 6.045 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cccc(COc4ccc(C)cc4[N+](=O)[O-])c3)c(=O)c3ccccc23)cc1OCC 587670359 VOHQDHRUDGUVQA-UHFFFAOYSA-N 579.609 6.345 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587721997 XKWKYUPFTFWLCK-SGANQWHYSA-N 517.370 6.207 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1 587724167 FEEHZVAYZMAHCY-SHACYNPGSA-N 503.343 6.012 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744469 BSMUNPCCZGLNLD-USAKBRNNSA-N 742.689 8.368 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])cc1 587747499 ONXXKZVTOJBEKP-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587766083 DWTJSFLQCDXMBO-MYGHRHJXSA-N 554.463 6.501 5 1 KKBF O=C([C@@H]1Cc2ccccc2[C@@]2(N1)c1ccccc1CC[C@@H]2c1cc(Cl)c([N+](=O)[O-])cc1Cl)C(F)(F)F 962766481 OIFACSWJIRYEEK-WPWBMXPQSA-N 535.349 6.521 5 1 KKBF O=Cc1cccn1C[C@@]1(c2ccccc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963022235 OWSKLSBLKIRMPA-SHUZPENHSA-N 552.634 5.392 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@]2(CCCc3cc4c(cc32)-c2ccccc2CC4)N1 963023985 QJWVGMNSXJMKRF-OMBCEYFDSA-N 587.723 7.180 5 1 KKBF Cc1ccccc1[C@]1(c2ccccc2CN2CC=CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213831 HOTGVZFYJGBUIZ-VCRWUWJOSA-N 752.780 7.441 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccnc3c([N+](=O)[O-])cccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224000 MJQDHCIOCDOBFV-BHBYDHKZSA-N 677.582 6.015 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(OCCF)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241476 UDLJGFVPSQGQNE-YTMVLYRLSA-N 643.580 5.907 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154251 YHFAOMKCOCWUFW-ILBGXUMGSA-N 573.480 5.029 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(F)cc1 4213897 YQKYXSMIULWQAR-JWQCQUIFSA-N 501.555 5.124 5 1 KKBF COC(=O)[C@@H]1Cc2c(ccc(OC)c2Oc2ccc([N+](=O)[O-])cc2)CN1C(=O)C(c1ccccc1)c1ccccc1 27718705 CTLDUBFDLUTHIK-MHZLTWQESA-N 552.583 5.654 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 82148347 LCHMNQQBUFUSRT-GAGAFAOGSA-N 539.677 5.050 5 1 KKBF Cc1nc(-c2cnc(NCc3cccc(OC(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)sc1C 82163763 MJXZLBYYTHAFGM-UHFFFAOYSA-N 501.490 6.303 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560170 VHZGGUTXBMEKQA-OARALLPOSA-O 867.267 14.249 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 150563067 IOIXJEKOVJSZRM-YBIDUXNISA-N 979.561 7.646 5 1 KKBF CN1CCC(C)(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165193825 CRQIWXSIJFOWKK-UHFFFAOYSA-N 875.920 9.495 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 169636624 GUHDWRQBJQZYHJ-KKDPJWBKSA-N 955.415 13.870 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@H]1[N+]1(C)CCCCC1 299819557 GVEAYVLWDAFXET-NQOBCYGKSA-N 572.875 6.111 5 1 KKBF O=C(O)c1cc2[nH]c(CCNc3ccc(Br)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586995588 KZWGGNVFMRXVJO-UHFFFAOYSA-N 570.399 6.262 5 1 KKBF O=C(O)c1cc2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587119821 GWBVMVGCDVJCSF-UHFFFAOYSA-N 574.515 5.987 5 1 KKBF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3c2)cc1 587173073 UBPMVOMRNBAAAJ-UHFFFAOYSA-N 830.848 9.575 5 1 KKBF CN(C)c1ccc([C@@]2(Cc3nc4ccccc4c4ccccc34)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587339034 QYLMRQJPNYODMA-YBZKQSBQSA-N 568.648 7.796 5 1 KKBF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587545859 PUPUWFIUSHOJDD-QCDSWUKFSA-N 554.942 6.449 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C(=O)c3ccccc3)c2c1 587617682 IJUZMPWHGDQFMZ-UHFFFAOYSA-N 606.454 6.546 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3cccc(C(F)(F)F)c3)c2c1 587620229 SKSXWGJTAJPXGM-UHFFFAOYSA-N 505.474 5.880 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587692086 AUPWRRWSMLKJJW-RLBGWGEZSA-N 506.155 5.372 5 1 KKBF Cc1ccc(Oc2c([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745253 HBKYLOWGEOGHTC-ODCWNRFASA-N 524.390 6.712 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933182 DGMIFZYXZKMMFC-SOWGGAIDSA-O 887.257 14.133 5 1 KKBF endogenous,in-man O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)c1ccc(Cl)cc1 963004166 FPLATGJNDIAFJY-SQQISLTDSA-N 616.070 6.406 5 1 KKBF Cc1c([C@@]2(c3ccccc3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)oc2ccc([N+](=O)[O-])cc12 963030827 VHNSIJRKLGKCDA-IPZQJPLYSA-N 606.034 7.228 5 1 KKBF CN1C=C(C(=O)O)[C@@]2(c3cccc(Cl)c31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239297 OZMYDRALCGEXTK-UXCMTWRGSA-N 713.055 5.784 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3c(F)cccc3F)c2c1 1857639135 WSMMIGODKJMZHJ-SANMLTNESA-N 513.997 5.826 5 1 KKBF CC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1 2356706406 DPRVOPNEXZNBGX-PQRPKFJBSA-N 610.923 10.974 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]2(CC[C@@H]5CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]652)[C@@H]1O)[C@@]34O 2356779183 NQAAOZWMZAOHHU-LRJLTBHXSA-N 881.035 5.868 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)C 2356815591 CTLNRKPAAZLXRT-MSOSFYCWSA-N 813.140 12.893 5 1 KKBF C/C=C/c1c(O)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(O)c(/C=C/C)c(c1c23)c54 1653502 JTIFIHHOOYLSOC-FIFLTTCUSA-N 514.530 5.407 5 1 KKBF Cc1cc(C)c2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cc(C)cc(C)c6nc45)cccc3cc2c1 26400980 HLSMSESLZLGSOB-UHFFFAOYSA-N 611.790 7.195 5 1 KKBF CN1[C@H]2CC[C@@H]1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 36271647 ISHZMODEJXNZNN-KJHMZRPRSA-N 564.629 6.396 5 1 KKBF O=[N+]([O-])c1ccc(CCCCN2[C@@H]3CC[C@@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900634 OQVGLYZCDKTGJW-VSGBNLITSA-N 506.593 6.997 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3ccccc3)c2cc1OC 105136538 AIHYNZKQNQXSTN-UHFFFAOYSA-N 598.704 5.523 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@H]1C2(C)C 105190636 AMXYDBFQCDIQBT-GSGKNRHYSA-N 511.651 7.325 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)ccc2c2cc(S(C)(=O)=O)ccc12 169339561 XOBZFVSAYFAUOM-RUZDIDTESA-N 506.506 6.095 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 195498401 MSCQURKGRFNAES-HKIDPNTFSA-N 605.694 6.529 5 1 KKBF C[N+](C)(C)C[C@H](c1c[nH]c2cc(Br)ccc12)c1c(=O)c(NC(=O)Cc2ccccc2)c2[nH]ccc3[nH]ccc1c32 205429700 RCHKBELZOMTAAC-XMMPIXPASA-O 597.537 6.273 5 1 KKBF O=C(O)c1cc2nc(-c3cc(-c4cccc(Cl)c4)[nH]n3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587068273 OMKYOTJPUKFHHS-UHFFFAOYSA-N 548.942 6.555 5 1 KKBF Cc1cc(N(C)Cc2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)c([N+](=O)[O-])cc1F 587137370 WYXBMFWXNLIRSB-UHFFFAOYSA-N 501.440 5.826 5 1 KKBF O=C(N[C@@H](Cc1nc2cccc([N+](=O)[O-])c2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167851 YMXWCIBDRGQYAT-SANMLTNESA-N 522.536 6.433 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(OC(F)(F)F)cc4[nH]3)c-2cc1F 587172701 KQYTUJUHFORCOP-UHFFFAOYSA-N 764.711 8.895 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc(C)c3)c2c1 587617378 DTRQBWCOTHALJV-UHFFFAOYSA-N 533.484 5.444 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(=O)C(F)(F)Cl)c2c1 587618016 LVGVZBBRFRKPLJ-UHFFFAOYSA-N 553.902 5.706 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(OC)c1O 587785981 QTDUIZBHYMPXPV-UHFFFAOYSA-N 524.485 5.235 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc(Sc4ccccn4)c([N+](=O)[O-])c3)(c3ccccn3)N12 962661391 HXGWPYKLEHJEFR-CONSDPRKSA-N 563.639 5.475 5 1 KKBF Cc1ccnc([C@]2(c3ccc(C(C)C)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230155 WNRAVAOVPCKWQJ-FRQQJOPASA-N 714.731 7.588 5 1 KKBF O=C1Nc2ccc(OC(F)(F)F)cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]([N+](=O)[O-])[C@@H]2c1ccccc1Cl 1857621776 YMFOGZAVQZORMA-TWZJLLKVSA-N 556.928 5.511 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](OS(=O)(=O)O)[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C 2356550757 SULXBRKKQHUZMV-IZBQCXFTSA-N 680.948 8.316 5 1 KKBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(Cl)cc(Cl)cc1Cl 42878044 ZSYUZTYJCKBYIU-UHFFFAOYSA-N 578.817 5.800 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 85965466 DJOWTWWHMWQATC-RLOFLHSVSA-N 602.900 8.713 5 1 KKBF in-man N[C@H]1CC[N+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 95540625 LGFIAHMCUPANBI-JPHGWDDVSA-O 766.841 5.841 5 1 KKBF O=C1c2ccccc2[C@@](OCC2(CO)CC2)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 142559100 KSZOHBQHYUKXSF-SANMLTNESA-N 523.383 5.004 5 1 KKBF CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 169627578 NMRGXROOSPKRTL-HAVSUIOUSA-O 819.311 14.159 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@H]3[C@H]5O[C@@H](c6c5c5ccccc5c(=O)c5ccccc65)[C@@H]43)C[C@]21C 254051359 RWHDALCENIBPKK-PBPMDWBCSA-N 704.772 5.467 5 1 KKBF CCCC[C@H](OC(C)=O)c1ccccc1C(=O)Oc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1 474608437 LVIXPDRCXVOBNM-FQEVSTJZSA-N 505.449 5.813 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)c1 587004499 XFMBRNOBWXBICK-FNORWQNLSA-N 501.340 6.628 5 1 KKBF FC(F)(F)Oc1ccc(/C=C\c2cc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c3cc(Br)ccc3n2)cc1 587121494 ANCQSMVWGFIHDB-LCYFTJDESA-N 610.433 9.916 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587226519 UCERJHSZWQEJPW-RUZDIDTESA-N 577.479 7.640 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587608203 QAMYGRJRSKLLBM-SQHAQQRYSA-N 583.958 5.433 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587721994 XKWKYUPFTFWLCK-BZQUYTCOSA-N 517.370 6.207 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc(OC(C)=O)cc1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683073 YUKKMKJXAZQKOO-YTTGMZPUSA-N 620.580 6.547 5 1 KKBF CC[C@@]1(c2ccc3c(c2)CCCO3)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963025750 REFADTWUGNEPRZ-NHZFLZHXSA-N 529.640 5.813 5 1 KKBF CC(=O)OC[C@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221016 JOWGNBYAQWOBGU-GVYVVWIYSA-N 671.590 5.415 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CSc2nnc(CN3c4ccccc4Sc4ccccc43)o2)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228995 GIRXQAMLEJERGV-BABHTTKWSA-N 941.400 10.344 5 1 KKBF CCCCC[C@]1(c2ccc(Cl)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229097 HATRIJWSQPZLFI-ARPOTICCSA-N 686.117 7.946 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3cccc(C(F)(F)F)c3)cc(Cl)cn12 1857613187 XTNKDPJZNYJLOI-UHFFFAOYSA-N 527.933 6.040 5 1 KKBF CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc(C(C)(C)C)c1O 1857771757 HTVDGYVAZPIPJH-ZHACJKMWSA-N 521.702 6.327 5 1 KKBF CCOc1ccc(-c2c(Cc3ccc(OC)cc3OC)c3oc4cc(=O)c(OCC)cc-4cc3c3c(OC)c(OCC)c(OC)cc23)cc1OC 2356317275 CGQXXAOSLPDWRL-UHFFFAOYSA-N 694.777 8.548 5 1 KKBF CO[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](OC)CC2(C)C)C(C)(C)C1 2356706306 BEKXYCLKRAXDOV-MAZIBIHTSA-N 596.940 11.856 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C=CC=C(C)CCC=C(C)C)CO 2356756216 JACSSUIURKPFMM-UHFFFAOYSA-N 552.887 11.910 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 4274574 XXJWMIZTSCYBPU-LOSJGSFVSA-N 518.010 5.638 5 1 KKBF O=C(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28464078 YBGOZUJDVQRSAZ-KYJUHHDHSA-N 721.554 5.622 5 1 KKBF CN1CCN(C[C@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc34)cc2)CC1 28530094 UKMGJYUOWHBOTN-AQNGQCJWSA-N 688.913 5.147 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCC[N+]34CCN(CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 49599891 ABFHSISVLDQPAO-UHFFFAOYSA-N 675.797 6.038 5 1 KKBF O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1 71295178 CNWBYOPCIWGBPG-AMSMYJGSSA-N 529.554 6.074 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559278 LRGYRWJUCCOMPI-QYRRMXKSSA-O 827.117 12.125 5 1 KKBF endogenous,in-man CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 85840989 ABTRFGSPYXCGMR-PFBMPPJLSA-N 552.887 11.743 5 1 KKBF endogenous,in-man O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 95607909 FNCWRDQGIWAIRX-UHFFFAOYSA-N 796.926 11.717 5 1 KKBF CC1(C)C[C@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@@]6(C)C[C@H]5CC(C)(C)C6)cc4nc3c2)C1 100829983 LOEIWKVNAZFMBP-VCLXHINMSA-N 623.886 7.846 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OCc1ccccc1 104324382 WCDJKRBAAQNTCP-RUZDIDTESA-N 614.054 6.491 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1 165302367 CGCOBDOAXOWJOD-UHFFFAOYSA-N 859.833 7.936 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C 263637461 NBZANZVJRKXVBH-YFDHPZDZSA-N 552.887 11.433 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cccc1[N+](=O)[O-] 587577465 SETYCZKDMSZUIO-VAVYLYDRSA-N 510.502 5.738 5 1 KKBF CCCc1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619007 AJDVLMKBTDIKNM-UHFFFAOYSA-N 533.528 6.524 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc(C(F)(F)F)c3)c2c1 587620025 OQZWRRDUEFKWEH-UHFFFAOYSA-N 587.454 6.154 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(-c4ccccc4F)cc3)c(C)c2c1 587620697 YUBGNBPEHIUXJP-UHFFFAOYSA-N 531.565 6.667 5 1 KKBF Cc1cc2nc(NCCCO)n(-c3c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)[nH]c4cccc([N+](=O)[O-])c34)c2cc1C 587647938 UOKZQOLEYCRYRO-UHFFFAOYSA-N 583.733 7.794 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587743219 ABEHCDFFUUVFDY-WNSKOXEYSA-N 549.441 5.177 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1ccc3ncccc3c1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681993 TXYYLNCAPIFHQU-RUZDIDTESA-N 537.494 5.967 5 1 KKBF C[C@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962118 VWBOXCAKOOLKND-SFHVURJKSA-N 540.753 5.410 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 963181745 HHUXNWHRJFIKCA-UNMCSNQZSA-N 555.734 5.920 5 1 KKBF CC(C)(C)C(=O)Nc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cnc1Br 963214633 KPGRDQNTECRZMV-XTEPFMGCSA-N 760.554 6.701 5 1 KKBF COc1ccc(Cl)cc1NCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225845 BMQXXMXVOALJPN-FRQQJOPASA-N 810.172 7.785 5 1 KKBF CSc1ccc([C@@]2(CCc3ccccc3SC)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963234058 LWXKYEDQDYFKGQ-GVICWXJLSA-N 777.877 8.789 5 1 KKBF Cc1ccc(C2(c3ccc(C)cc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 963239209 OKDOOHPULJBSAU-DHUJRADRSA-N 713.743 7.995 5 1 KKBF O=C(CSc1nnc(COc2ccc3ccccc3c2)n1Cc1ccccc1)Nc1ccc([N+](=O)[O-])cc1 1772592908 ZYRKWSDERJNBPA-UHFFFAOYSA-N 525.590 5.698 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(Cl)c(Cl)c1)C2 1772611000 YTOFDAKDKNHFCX-XWYJKDJYSA-N 585.592 6.588 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]13CC=C[C@@H]4[C@@H]5[C@H](CC[C@@H]6[C@@H]5CN5C[C@H](C)CC[C@@H]5[C@]6(C)O)[C@H](C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]43 2356859807 TYQQBWWGLYFQQG-SOADKEECSA-N 770.155 10.378 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 26640264 KADUIVAIJUZKJS-SYWZTQOGSA-N 532.641 5.229 5 1 KKBF COc1cc2c(=O)n(CCN(Cc3ccccc3)C(C)(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 28521230 JXLPQNBZAHZTEV-UHFFFAOYSA-N 539.632 5.750 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(Cl)cc1 28654240 VSZYKQUIMOZYPE-SXOMAYOGSA-N 640.929 7.459 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCO)[C@@H](CCC(=O)OC)[C@@H]3C 29127903 VVHJUCWECWNANF-OFVILXPXSA-N 667.807 6.193 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)CC[C@]4(C)[C@H]3CC[C@@]21C 82196835 RTQXQLKHWVEXNQ-WCNVUWMOSA-N 607.879 10.248 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C 95636247 OYMLZZKQOAPEGO-MCSZFZTCSA-N 552.887 11.288 5 1 KKBF in-vitro O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCC1CCCCC1)OCc1ccccc1 104964982 PRDHNFKLSGCTEF-SANMLTNESA-N 622.744 6.427 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 150610311 ALSVTFPOQSYICE-ILMRHPAMSA-N 640.004 5.915 5 1 KKBF COc1cc2c(c3oc4cc(Br)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150617623 RWRLYVJNOCZFHK-IMOUIAOFSA-N 781.649 6.628 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)[C@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@H]1O 169295309 RQWOHGAQECLWCJ-OYNJCMSBSA-N 596.852 8.905 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238746200 OENHQHLEOONYIE-URIZKCMDSA-N 536.888 12.606 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)O)c(CCC(=O)O)c3C 238757952 LWZGYGCHBABDBK-QFIPXVFZSA-N 526.637 6.436 5 1 KKBF CC1=C[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CC1 238775350 XIEKGGUOYWSPPT-KEWYLFAQSA-N 536.888 12.462 5 1 KKBF CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c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c2c(sc3nc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)cc4)nc(O)c23)C1 587037276 CPPAAHMPDYITHK-GOSISDBHSA-N 526.665 8.429 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587160935 IOEWOEVRWAHELJ-UNMCSNQZSA-N 506.489 6.255 5 1 KKBF Nc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cnc2c(F)cccc12 587175798 BFILPIFMLQOTPE-UHFFFAOYSA-N 532.487 5.781 5 1 KKBF C[C@]1(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512958 QGPZCTPYNPAJGH-FDZWRVBXSA-N 525.557 5.790 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(CCC(=O)O)c2c1 587617111 AOAPGSIOXOCROG-UHFFFAOYSA-N 574.409 5.332 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C4(NC(=O)OC(C)(C)C)CCC4)cc3)c(-c3ccccc3)c2c1 587621550 VRLRVRNQVHAENO-UHFFFAOYSA-N 668.772 8.123 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O)C(C)(C)CCC1 936069775 DROCAXVXABCPBS-QPBNLYQBSA-N 554.903 11.967 5 1 KKBF in-vitro C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@H]3c3cc(C(F)(F)F)ccc3[N+](=O)[O-])c(O)c2C(=O)O1 962974306 SSPVPYYLKYSQSO-XEPVPBEXSA-N 604.921 5.315 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](c2[nH]c3ccccc3c2Nc2ccc([N+](=O)[O-])cc2)c2scnc2C[C@@H]1C(=O)O 963154556 XYLKTPZGBHWOMJ-KNQAVFIVSA-N 535.582 5.612 5 1 KKBF CC(C)(C)OC(=O)Nc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963227492 CJNDRIYVXPKLPL-WNJJXGMVSA-N 697.657 6.300 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)C[C@H]2CO)=C(c2ccc(Cl)cc2)C1 1772652955 JRABUYZMTSKUFZ-QNGWXLTQSA-N 897.495 8.626 5 1 KKBF CSc1ccc(/C=C/c2ccc3c(=NCCN4CCN(C)CC4)c4oc5ccccc5c4n(C)c3c2)cc1 1857537393 BNTIBJSNTYIEMY-PHOIMREBSA-N 522.718 6.118 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O 2356778553 XSRJYLAAFZNEGM-YKKXUYLKSA-N 604.916 8.937 5 1 KKBF COCCC[C@H](C[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]3C[C@@H]1[C@H]2CN3C[C@H](C)CC[C@@H]3[C@](C)(O)[C@@H]2CC[C@H]14)c1ccc2cc3ccccc3cc2c1 2356865481 WLGXJOKEYJPVBU-VCZSDZGUSA-N 788.170 10.516 5 1 KKBF COc1cccc2c(-c3ccc4c(c3OCc3ccc([N+](=O)[O-])cc3)[C@@H](C)N[C@H](C)C4)c(C)cc(OC)c12 38972426 XFNODTTZVPTIHU-WOJBJXKFSA-N 512.606 6.915 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 85982868 ONQKWANDXQNLEJ-YGIZNMPPSA-N 584.885 9.999 5 1 KKBF in-man COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2 96926842 RQBUKIMOZOOXFE-UHFFFAOYSA-N 663.538 6.080 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3ccc(OC(F)(F)F)cc3)ncc2-c2nc3ccccc3s2)c1 105191047 UVSWLJFMUJWKDZ-UHFFFAOYSA-N 523.496 6.839 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)cc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc([N+](=O)[O-])c1 165320982 RSHWKIXZALCTPW-UHFFFAOYSA-N 796.346 7.987 5 1 KKBF COc1ccc(C[N+]2(C[C@H]3c4ccccc4CCN3C(=O)[C@@H]3CC(=O)c4ccc(Cl)cc43)CCCC2)cc1 209477731 YHJATQTXAMPPPC-IHLOFXLRSA-N 530.088 5.955 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@@H](C)O1 586969643 YJJBSPDOGPKXLJ-KDURUIRLSA-N 659.724 6.694 5 1 KKBF O=[N+]([O-])c1cccc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c12 586975345 DZCSKQYEBWWJNN-UHFFFAOYSA-N 515.205 6.565 5 1 KKBF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc(Br)cc([N+](=O)[O-])c5[nH]4)(C3)C1)C2 587086626 BGDVFHCISYGFBO-VLQRZLKFSA-N 553.244 5.635 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587225948 QOOLXXOWVMLWMG-LJAQVGFWSA-N 555.682 8.065 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@@H](C)O)[nH]c3cc21 587267342 XFHXDNCLSXEDNH-QLCIJSRNSA-N 695.597 5.332 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 587611233 FWDUUEMBKNRXCW-BVAGGSTKSA-N 550.386 6.917 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(Cc3ccc(Cl)cc3)c2c1 587618153 NSZNJDRHSOAINZ-UHFFFAOYSA-N 528.030 6.427 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H]3CCCCCN3C(=O)OC(C)(C)C)c2c1 587621460 VHECJODLRPWRMA-NRFANRHFSA-N 558.657 6.046 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587746472 KARCSADOCYNKBU-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587843887 JZWZEFUFKOYUNI-YTEVENLXSA-N 507.812 6.925 5 1 KKBF Cc1ccc(Oc2ccc([C@@]3(C)N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2[N+](=O)[O-])cc1C 962625441 CJIQQOCGYTUCKD-SQJMNOBHSA-N 516.472 5.765 5 1 KKBF CCCC[C@H](O)[C@@]1(CCCC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216505 BUTBCOQNNCGDFK-AIQWNVMPSA-N 647.681 6.406 5 1 KKBF C[C@]1(c2ccc(F)c(F)c2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242190 XLTATVKICGMLLO-BNHRFMORSA-N 649.534 6.150 5 1 KKBF O=[N+]([O-])c1cc(Cn2c(SCc3ccc(Cl)c(Cl)c3)nnc2-c2ccccc2)cc([N+](=O)[O-])c1 1857577600 UCYIWKQECPQRIB-UHFFFAOYSA-N 516.366 6.409 5 1 KKBF C[C@@H]1O[C@H](C)[C@@H]2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(O)c9c(=O)c1c2c(c3c47)c98)O[C@@H]6[C@@H](C)O[C@@H]5C 2356413260 UJICTSSJDKBRQI-SOTAAVMHSA-N 510.498 5.133 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)(C)CC(=O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)CC(=O)C[C@]1(C)O 2356732760 UQPJAOBKQRHNHL-JFDQHVTASA-N 600.884 9.065 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4208595 JNJAZQUCTYOIES-ZCYQVOJMSA-N 578.836 6.023 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 27430234 IBSRUZNQVVJFNR-WUXAVNGGSA-N 533.668 5.848 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 27553822 KQOQYVOCTIVZIX-LNBJVWSJSA-N 650.864 8.989 5 1 KKBF O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 28121741 XCTXIPQIYWWWTJ-UHFFFAOYSA-N 551.624 6.445 5 1 KKBF COCOc1ccc(C(C)(C)c2ccc(OCCCCNc3ccc([N+](=O)[O-])c4nonc34)cc2)cc1 28862000 NESFHGSCAUBRLJ-UHFFFAOYSA-N 506.559 5.711 5 1 KKBF CC(C)(C)n1nnnc1[C@H](NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 95590221 NOUMSBJPGVFDGH-PWUYWRBVSA-N 661.167 5.284 5 1 KKBF O=C(CCCN1CCC(n2c(Sc3ccccc3[N+](=O)[O-])nc3ccccc32)CC1)c1ccc(F)cc1 169346470 YWXRIYCAULKEBN-UHFFFAOYSA-N 518.614 6.535 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238744129 XXKQKINLQAACAL-JSFJPZALSA-N 638.721 6.244 5 1 KKBF C[N@+]1(CCCCCCCCCCCCCCCC[N@+]2(C)CCC[C@@H]2COc2ccc(C(F)(F)F)cc2)CCC[C@H]1COc1ccc(C(F)(F)F)cc1 253661114 ZWHOLXWBHSYBNV-PPJKUDLYSA-N 742.974 11.861 5 1 KKBF C[N@+]1(CCOCCOCCN)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)[C@@]%223C1)[C@@H]4[C@@H]7c1c-8c(c-%16c(c1-%24)[C@H]%23[C@@H]%17%20)[C@@H]%15[C@H]9%12 253908063 XKPFFAYLCHGNMK-MOHKSCHGSA-N 915.987 12.541 5 1 KKBF C[C@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328492 AUCPHVYKXDIXDL-LMSSTIIKSA-N 517.484 6.432 5 1 KKBF COc1cccc(-c2cc(-c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3[N+](=O)[O-])nc3c2oc2ccccc23)c1 587362342 HVCXCEBQDAJQHQ-UHFFFAOYSA-N 580.641 7.289 5 1 KKBF CCCc1c(O)ccc2c1O[C@](C)(C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc3ccccc3C1=O)CC2=O 587470807 LZVLRYPEUAKGMU-PVLHBDHTSA-N 529.545 5.569 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C)c2c1 587618863 XQOTUGHYKPFGEE-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(Sc3ncccc3C(=O)O)c2c1 587620601 FAAWBTCCHSGGPP-UHFFFAOYSA-N 594.602 5.936 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@](c2c3ccccc3cc3ccccc23)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963043525 UGSQHHQVRGQXQT-RIEGYYRVSA-N 679.641 9.338 5 1 KKBF CCC[C@@]1(c2ccc(Cl)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239354 QDVQBGQNLHNTNM-IPZQJPLYSA-N 658.063 7.166 5 1 KKBF O=C1Nc2ccc(Br)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(Cl)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857556377 NQHFYBBSXPFDHR-SKTIGWRFSA-N 629.898 6.581 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356444204 OMJAWWPQNWDDBQ-KXQOOQHDSA-N 568.886 10.714 5 1 KKBF CCOc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[C@H](OC)C(N)=O)cc2)c(OC(C)C)c1O 2356807268 VIQRTJTYLOOEMK-UXMGRTHOSA-N 905.874 5.179 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215670 LDNMWUOYWCLBPR-LOSJGSFVSA-N 500.039 6.876 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)[nH]c2c1 71330233 WYRZOPDYJSTXKI-UHFFFAOYSA-N 594.404 7.646 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccc5c(c4)OCO5)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198397 NJZMQKXPKGPNSV-UHFFFAOYSA-N 539.573 6.192 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299823535 FILPLMRNGCCANH-NPUJXYDUSA-N 798.886 6.258 5 1 KKBF O=C(O)[C@@H]1[C@@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010398 JUTFFBUJRXTJGG-ZLWXWRSGSA-N 523.946 5.240 5 1 KKBF Cc1nc(-c2c[nH]cc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cs1 587022313 WVXFHOIVAXKJFN-UHFFFAOYSA-N 534.553 6.272 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587272605 WJODWCOLERIHLB-UHFFFAOYSA-N 585.528 7.212 5 1 KKBF Cc1cccc(OCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1C 587563310 BNDGSBUJBUPKSQ-UHFFFAOYSA-N 506.514 6.041 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664211 YXHCWRQMHCLAAN-JOCHJYFZSA-N 572.662 6.500 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2OC)c([N+](=O)[O-])c1 587842629 VEHJKDVPGGMFLL-JWIGPWBQSA-N 622.513 5.951 5 1 KKBF Cc1cc2c(cc1C)N[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCC[C@]13c1ccsc1CCN3Cc1cccnc1)N2 962996280 ONLUCZMNCKPGST-LQJZCPKCSA-N 563.727 7.639 5 1 KKBF O=NCCc1ccc2c(c1)C(=O)c1ccccc1[C@]21N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963008416 BRPKPYDPOHUJGD-UVNLRBHVSA-N 604.666 5.980 5 1 KKBF COc1cc2c(cc1OC)[C@@](CC(=O)Nc1ccccc1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccccc1N)CC2 963161800 VSMRXGZWEREGJD-JGCGQSQUSA-N 566.614 5.165 5 1 KKBF Cc1ccc(CC[C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963227735 QYNCTLCEBNBZQD-HXOSKORISA-N 748.188 8.616 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccccc1Cl 28654253 AGRBOTVGSWTHSF-SXOMAYOGSA-N 640.929 7.459 5 1 KKBF O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc([N+](=O)[O-])cc32)cc1 42966901 XWZCMMXNWINUFL-BQYQJAHWSA-N 563.566 5.043 5 1 KKBF Cc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1 44359109 PSMDAUPVCIFYIX-UHFFFAOYSA-N 631.737 5.820 5 1 KKBF CC1=C(CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CCCC2(C)C)C(C)(C)CCC1 59745704 WLDANTZNLIHXEE-ZKUOVEGJSA-N 540.920 13.054 5 1 KKBF endogenous,in-man COc1ccc(-c2cnc(-c3cnc(N[C@H]4CCCC[C@@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163507 VOQQCGPZVSWWRX-SBUREZEXSA-N 501.612 6.842 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccc(C(C)(C)C)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163573 DAEYUNATBSEYHM-UHFFFAOYSA-N 513.642 7.658 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC 85773325 FVXDQWZBHIXIEJ-LDEDFTSOSA-O 783.105 11.908 5 1 KKBF in-vitro,metabolite COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 103281982 QLEBWGUVVZDUGF-UUWRZZSWSA-N 622.766 5.981 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165304607 RRYGPCXBWCOPMJ-UMSFTDKQSA-N 903.886 8.907 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299843957 NZCRJKRKKOLAOJ-SUKRBEKPSA-N 785.891 6.158 5 1 KKBF O=C(O)c1cc2[nH]c(COc3ccc4ccccc4c3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587001617 OPFXCSWIHSIVOA-UHFFFAOYSA-N 607.416 7.340 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cncc([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058257 RCPUITDGRDEVQE-UPVQGACJSA-N 522.392 6.445 5 1 KKBF Ic1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1I 587178561 FLLMGNVPEIXFTG-UHFFFAOYSA-N 548.125 5.536 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc3nc4ccccc4nc3cc2[nH]1)OCc1ccccc1 587222548 KIVYSAIPOSFUGY-MPQUPPDSSA-N 677.765 5.541 5 1 KKBF O=C1c2ccc(O)cc2O[C@](Cc2nc3ccccc3[nH]2)(c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587341281 YNFUWGZMVIWDEB-XRKRLSELSA-N 509.493 5.813 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587542751 AZWDPTKURYFLED-RPLLCQBOSA-N 553.514 7.314 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)cc1F 587556212 VWASRDJZNUKFRR-BVAGGSTKSA-N 501.422 5.508 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3ccc(I)cc3)c2c1 587621565 VWEPZQXIPRLPNA-UHFFFAOYSA-N 577.400 5.389 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587744370 DSUCHAUCYCCVSZ-DXPJPUQTSA-N 563.468 5.351 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]12CCCC[C@H]2c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 961752244 VHKQKUDKLQCBPB-AFMDSPMNSA-N 528.631 6.269 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2ccc(OC(F)F)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962572451 LBEAPMULNHTULH-LEAFIULHSA-N 587.535 5.941 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1C[C@@]2(NCCc3cccc(-c4ccccc4)c32)c2sccc21 962671084 RQNVNGOQMMUBNE-AMGIVPHBSA-N 517.632 5.136 5 1 KKBF COc1cccc([C@@]2(c3ccccc3CN3CCOCC3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963014739 JVIYUMXKXYHPGI-ZSFNYQMMSA-N 650.779 5.967 5 1 KKBF C[C@]1(CSc2nncs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214901 ADEJFDIQYSKGIP-ZTOMLWHTSA-N 649.663 5.328 5 1 KKBF COC(=O)c1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl 963217938 DRJXRCLAMFDHIS-AHWVRZQESA-N 675.006 5.393 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc([N+](=O)[O-])c(Br)c4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857572206 SWPBYYAZFSQFQD-UHFFFAOYSA-N 628.427 5.747 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccccc3Br)c2c1 1857632737 JYZQHQOIXOSWJU-MHZLTWQESA-N 570.940 6.701 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3c(F)cccc3F)c2c1 1857639133 WSMMIGODKJMZHJ-AREMUKBSSA-N 513.997 5.826 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc56)CC[C@]4(C)[C@H]3CC[C@@]21C 2356434349 OIFDUXHQKJARTG-RYOJYECHSA-N 638.889 10.278 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@@](C)(O)C1 2356497330 KXMXJSVCINTGDB-HCBJRIBQSA-N 642.921 9.289 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356625062 YLUSVJDFTAATNS-QHNULPGMSA-N 600.884 8.970 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccccc1Br 4214848 UCJTXKREXRTADR-VXKWHMMOSA-N 522.827 6.341 5 1 KKBF Cc1ccc(S(=O)(=O)N(CCCCCNCCCCN)Cc2c3ccccc3cc3ccccc23)cc1 13522130 HGWZBUDJTRFVIM-UHFFFAOYSA-N 517.739 5.991 5 1 KKBF CO[C@@H](CCOCCCCCCCCCCCCc1cccc(I)c1)CO[P@](=O)(O)OCC[N+](C)(C)C 26185618 OSMOSINLZUBKNG-NDEPHWFRSA-O 656.603 6.996 5 1 KKBF CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CCCCN)N1 26727274 LWIMUFCQSSEBRN-UMSFTDKQSA-N 650.824 5.012 5 1 KKBF CCOC(CCCN1C(=O)c2cccc3c2c1cc1cc(OC)c(OCc2ccccc2)c(OC)c13)OCC 27179258 UHLGOBBXBFYNLN-UHFFFAOYSA-N 529.633 6.729 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1 27186803 GFRAODVKGCQETI-KNTRCKAVSA-N 639.586 7.938 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+](CC)(CC)CC)cc2)[C@H]1O 28526039 OGQPYSBIKVMGSI-LQFQNGICSA-N 629.972 7.825 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529275 FVJRHPMFFOVSGB-RZFQCGOMSA-N 545.723 7.844 5 1 KKBF COc1ccc(COP(=O)(Cc2cccc3ccccc23)OCc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] 28950502 KBXBCWXTGOVQKS-UHFFFAOYSA-N 552.476 6.800 5 1 KKBF C[C@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@H](C)C5)cc4nc3c2)C1 36330534 JGEGKUSUCAFTEW-GOTSBHOMSA-N 515.702 5.509 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82178421 KUCAYUBIPJAZNN-UHFFFAOYSA-N 749.826 5.976 5 1 KKBF O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl 95580968 PAVZXUAHPYCACY-UHFFFAOYSA-N 511.966 5.326 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4cccc(F)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191140 KBMXUXOJFXDOOL-UHFFFAOYSA-N 527.581 6.645 5 1 KKBF Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccc(C(=O)NN3C(=O)/C(=C/c4cccc([N+](=O)[O-])c4)S[C@H]3c3ccc(O)cc3)cc2)cc1 150585991 DBBZDCLWUNQFFT-RSMKXLQPSA-N 681.730 6.935 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165323877 ZBAQFCMHSJJENN-UHFFFAOYSA-N 913.542 7.978 5 1 KKBF Cc1c2ccccc2c([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 195498397 MSCQURKGRFNAES-HPJTWKJOSA-N 605.694 6.529 5 1 KKBF CC[C@H]1C[N+]23CCc4c([nH]c5c(-c6c(O)ccc7[nH]c8c(c67)CC[N+]67CC[C@H](C[C@@H]86)[C@@H](CC)C7)c(O)ccc45)[C@@H]2C[C@H]1CC3 238757094 PWMGBUDMHKMHEC-IBJBXCNNSA-P 592.828 7.455 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)(C)O 255262125 RCMFBNYLAQKETI-YHYSNJEMSA-N 586.945 11.982 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O 255288107 ZYYNEJWFGGVJQZ-XXENHOMOSA-N 893.168 6.525 5 1 KKBF Cc1ccc(SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C)c1 586964483 FPIAWAXBHQXUKP-UHFFFAOYSA-N 522.582 6.754 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]4CCCC[C@@H]4N3C(=O)Cc3ccsc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587025926 JFDQUZKVWGIWSC-FWEOMDSASA-N 619.699 6.981 5 1 KKBF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587172363 GVZICGBDKZUAOM-UHFFFAOYSA-N 831.674 8.935 5 1 KKBF COc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173387 ZLERTMOCCYXGMB-UHFFFAOYSA-N 710.741 8.005 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc3nc4ccccc4nc3cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587201283 XFBKUZOSSHVPIV-KSPMJJNASA-N 619.725 8.187 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)c(C)c1[N+](=O)[O-] 587264963 KQAUFWVXTYIKLA-UHFFFAOYSA-N 512.408 6.187 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2c1 587619229 CUXRHQRRBROQAN-UHFFFAOYSA-N 550.471 5.788 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587743533 DSNONSNBNJWMHC-BSNNYGBQSA-N 508.388 6.117 5 1 KKBF Cc1ccccc1[C@]1(CC(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212427 DPLOMLONIHKZEG-RYWJPUDZSA-N 651.672 7.067 5 1 KKBF COC(=O)CCCC[C@@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213311 HEZBUFIZAJYJJD-SDZGCHGRSA-N 713.671 6.585 5 1 KKBF Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225831 BHVVHYRXNWOHFH-SNFDCCKOSA-N 778.708 5.134 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(C3OCCO3)cc2)(c2ccc(Cl)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228984 GDPLDVONWWFNED-QQLMSYFVSA-N 782.133 7.599 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc(F)cc(Cl)c2)(c2ccccc2CN2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230753 HUXNWJISTLYJEN-MVNOZWHVSA-N 793.204 8.149 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc([N+](=O)[O-])cc1)c1oc2ccc([N+](=O)[O-])cc2c1C 963610418 PLZDWTCZAHNKPI-QZXCRCNTSA-N 503.511 5.401 5 1 KKBF O[C@@H]1CC[C@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c(c-8c8c%18c%17c%17c(c%19c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c5c(c6%10)c5c%28c%25c(c%13c%24c%14c%22c%16c%17%21)c%115)CC%27=C([C@@H]%20[C@H]%23%26)[C@@]%192C1)[C@@H]%18[C@@H]3[C@@]41C[C@H](O)CC[C@@]871)[C@@]9%15%12 1857741897 FGFVZUYXCJJQFG-VSLLYXFXSA-N 860.927 12.792 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356615844 NBZANZVJRKXVBH-FZNHDDJXSA-N 552.887 11.433 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@@H](N)C(C)C)c(CCC(=O)O)c3C 2356790680 FVTSLVNHWKACQN-XDCSYDRFSA-N 581.761 6.903 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356821601 GCXBXWWEWBJRPU-LIBPBNGUSA-N 771.059 11.948 5 1 KKBF N[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 28638889 IOKUPDSNXRQGAR-PMVKFFBRSA-N 654.601 7.395 5 1 KKBF O=C(CCCCCCCCCCCCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc([N+]34CCC(CC3)CC4)ccc2c1 36351917 DHGGHSPKBKPGOG-UHFFFAOYSA-O 594.786 9.847 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC 85563429 DPRXXWQXDVQALC-MHXQHBEZSA-O 855.171 12.905 5 1 KKBF endogenous,in-man C[N+](C)(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1 95588641 VEICWPOQWHJMLP-UHFFFAOYSA-N 663.765 6.744 5 1 KKBF C[N+](C)(CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc(Br)o1 169318990 PNDFWRLYBNJZKW-UHFFFAOYSA-N 702.184 9.886 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714263 AAPCGZPFZUDSDS-LMSSTIIKSA-N 581.740 7.477 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCOC(=O)CC[N+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@@H]3[C@@H](OC)C=C[C@H]4[C@H]2C6)cc1OC 195107409 PHTSSJIUGXZGBZ-ALXFRXJXSA-N 869.153 8.355 5 1 KKBF C[C@@H]1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC[C@H]4C)cc3nc2c1 261126960 KKSPEFAKHLFRKN-FGZHOGPDSA-N 531.701 5.500 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)OC 535384613 AVHQKPCIRVFOIC-BJENXWJMSA-N 612.939 11.159 5 1 KKBF in-vitro COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587531158 GAHBLRQMZBTTCE-DEOSSOPVSA-N 523.563 5.265 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1cc(F)ccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670164 CJIJKUNBKSOIGT-VWLOTQADSA-N 518.463 5.732 5 1 KKBF C[C@@H]1C[C@]2(N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)[C@H](C)CN1Cc1ccccc1 963034129 YITQQBJVPNIJOM-HZGUKFPTSA-N 556.710 5.960 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(Oc3ccccc3Cl)=COc3cc(O)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215890 NVBCBONWHHXFPM-KBBVOBCMSA-N 764.099 7.384 5 1 KKBF C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N7CCN(C)CC7)cc6)cc5c43)cc21 1857630919 DNXDQVLTWZNPEQ-UHFFFAOYSA-N 541.655 5.033 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)c1 774759 HRAYRYZXBGHHJT-UHFFFAOYSA-N 551.939 5.289 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4274786 LZVFVRQJGTXCCK-FCHUYYIVSA-N 527.927 6.477 5 1 KKBF COc1ccc(C2=Nn3c(nnc3-c3ccccc3)S/C2=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 6018857 JEZXJZZFEYBKRX-UQQQWYQISA-N 521.558 6.521 5 1 KKBF COc1ccc2c(ccc3c4ccc(OC)cc4c(=O)n(-c4ccc(OCCN5CCCCC5)cc4)c23)c1 13558512 RUZSFBLIXUTCTP-UHFFFAOYSA-N 508.618 6.179 5 1 KKBF CCCCCCC(=O)CCCCCCCCCOC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OCC 26167139 ODDYZPRJYMMLDY-AREMUKBSSA-O 524.700 5.908 5 1 KKBF CC1(C)C[C@@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)cc4nc3c2)C1 26495928 LOEIWKVNAZFMBP-ZCNJOFQFSA-N 623.886 7.846 5 1 KKBF C[C@@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1 26498547 JGEGKUSUCAFTEW-DHIUTWEWSA-N 515.702 5.509 5 1 KKBF in-vitro CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc([N+](=O)[O-])cc1 82149103 DONXNBTZPYCRHE-UHFFFAOYSA-N 509.610 5.986 5 1 KKBF CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1 137238380 KONZDKATYIKJPD-UHFFFAOYSA-N 545.561 6.463 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@@H]%11[C@H]7%10)[C@@H]%12[C@@H]9%16)c48 169364567 KHSILXMXIDDFSU-AGJAXMLRSA-N 823.849 14.206 5 1 KKBF O[C@H](COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCC1 253694455 ADGSCFWBRFHBMB-FIHPFPKBSA-N 630.829 6.844 5 1 KKBF CN1C[C@@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%18)c%14c%19c%22c%15c%18c%23c5c(c68)c%18c%11c%12c%14%15)[C@]%215CN(C)C[C@]45[C@H]2[C@H]%17%20)[C@]3(C1)C(=C9C7)[C@@H]%16[C@H]%10%13 299808589 VYNJRQTWQIYHDN-DLCXRYMESA-N 842.916 12.967 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COc4ccccc4)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473183003 HLOOTFAQODXAHN-RNGKDNLESA-N 502.675 5.143 5 1 KKBF CCc1ccc(-c2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cs2)cc1 587015327 ABRBQJJWKQMFHL-UHFFFAOYSA-N 559.603 7.198 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(OCc4cccc(Cl)c4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587071732 QHEDGKCHSAEZOA-UHFFFAOYSA-N 589.003 7.744 5 1 KKBF O=C(O)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172393 HRZDGQAPFLAHCE-UHFFFAOYSA-N 724.724 7.694 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3Cl)c(-c3ccc(F)cc3)c2c1 587620604 FCGYEWBWPPOAJH-UHFFFAOYSA-N 586.428 7.665 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])cc4)o3)c(=O)c3ccccc23)cc1OCC 587670417 XQMHVSYJYWIPPQ-UHFFFAOYSA-N 555.543 5.630 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587678954 DMMXLCRIYVNGOU-VGDKGRGNSA-N 513.578 5.175 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2ccc(-c3ccccc3[N+](=O)[O-])s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076719 HYHFPMDCLPLTJP-PILPWRDFSA-N 788.771 9.369 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CC=CC[C@@H]1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214796 MIZNDJWCLOYQJP-VANZEMCSSA-N 700.701 6.370 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963583060 QFKGFZUDWYMSFM-XIFFEERXSA-N 610.592 6.867 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-] 1772630231 IFTPGTMDYCLXBD-UHFFFAOYSA-N 534.160 5.520 5 1 KKBF O=C(O[C@@H]1C[N+]2(CCCc3cccc(I)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857594123 QRLOFHQEKLUBMY-WAVDKVAFSA-N 582.502 5.312 5 1 KKBF O=[N+]([O-])c1cccc(-c2ccccc2S(=O)(=O)Nc2ccc([C@]3(O)CSC(=S)N3Cc3cccnc3)cc2)c1 1857744854 TXAXSJGPDFVQHC-HHHXNRCGSA-N 578.697 5.137 5 1 KKBF Cc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(NCCOc5ccccc5)c([N+](=O)[O-])c4)cc3)cc2)cc1 1857767376 UIUGEZMBPSPLOH-LHEWISCISA-N 780.900 7.581 5 1 KKBF CCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CCC(=O)O)CCC(=O)O)[C@@H]3C 1857768046 RFDICYJBTWUXFV-RWUBSVTLSA-N 737.898 7.944 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O 2356479788 DJOWTWWHMWQATC-ZSAJNUMDSA-N 602.900 8.713 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356622209 BIPAHAFBQLWRMC-CDBYGCFJSA-N 568.886 10.259 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OCC)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 2356790710 FWXRGSXOHLBNIA-BUVXMHLXSA-N 931.272 14.044 5 1 KKBF NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 15937452 HIQMNMRXTQJKQQ-NRFANRHFSA-N 517.424 5.229 5 3 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4295178 FVTOARAAECSYRF-FTJBHMTQSA-N 532.037 6.028 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 27208289 WMFWHCRTHYQHGI-MHZLTWQESA-O 553.686 7.324 5 1 KKBF COC[C@H]1C[C@H](COC)[C@@H]2N(Cc3ccccc3)[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 27553995 PXQOOUNOEKBFMN-CEFDLXJNSA-N 584.676 6.228 5 1 KKBF COc1cc(N[C@@H](C)CCCN(Cc2ccccc2OC)C(=O)c2ccc(C)c([N+](=O)[O-])c2)c2ncccc2c1 49745333 CMOWQJWCOHXEHF-QFIPXVFZSA-N 542.636 6.392 5 1 KKBF Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccccc3[N+](=O)[O-])nn2)c1 66112688 NLEZWGUTQJDOKY-UHFFFAOYSA-N 541.520 5.398 5 1 KKBF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82134862 HCWQECLHCDILLD-ZHRRBRCNSA-N 513.520 5.991 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 84602465 RSNPRYCRSBOTQC-KXVFYNJYSA-N 732.779 5.874 5 1 KKBF COc1cccc2c1C(=O)c1ncc(-c3c4c(OC)cccc4c4c5c(cc6ccn(C)c3c64)OCO5)c3cc4c(c-2c13)OCO4 85847771 ATAOQRUXYTVQTQ-UHFFFAOYSA-N 608.606 7.386 5 1 KKBF COC(=O)CCCC(=O)Nc1cc2[nH]c(cc2-c2ccccc2)c2nc(ccc3[nH]c(cc3-c3ccccc3)c3nc1C(c1ccccc1)=C3)C(c1ccccc1)=C2 95581720 LJMHBDMJJSOCRF-UHFFFAOYSA-N 757.894 11.108 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC 164085050 ITYCSBZXDMSPRW-UHFFFAOYSA-N 648.672 6.975 5 1 KKBF Cc1c[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)c12 165259420 JCHOJWHRTHVGDM-UHFFFAOYSA-N 910.538 8.869 5 1 KKBF CC[C@]1(O)c2cc3nc4c(c5nc(cc6[nH]c(cc([nH]2)[C@]1(C)O)c(C=O)c6C)[C@@H](C)[C@@H]5CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(=O)oc(=O)c-4c3C 169366753 NPJNBTMYAXCBCU-CJEAXCQTSA-N 827.932 5.331 5 1 KKBF COc1c(C[C@H](C)OC(=O)C[C@H](C)O)c2c3c(C[C@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 238748419 LXGFVBPOIMTDAT-UFYCRDLUSA-N 740.758 5.374 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@@H](CC2(C)C)C[C@]3(C)O)C(C)(C)C[C@H](O)C1 257474650 LMIFPRVTIOZTJN-ZPSLWMPPSA-N 584.885 9.759 5 1 KKBF endogenous,in-man Cc1c(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)oc2c1[C@H](O)CCC2 586905702 ZHQWKGQNMBYEAY-JOCHJYFZSA-N 522.513 5.783 5 1 KKBF Cc1c(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980028 NGURGJAUJPHABW-UHFFFAOYSA-N 555.332 6.029 5 1 KKBF O=C(NC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587237273 PURGUZZTNKTEJE-UHFFFAOYSA-N 589.490 7.712 5 1 KKBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587266077 YYEBRDTVIWZFQP-FKIZINRSSA-N 544.446 5.184 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612434 VMQQYNDYJPRPSN-GXJHCLHJSA-N 626.620 8.207 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(C)(C)C)c2c1 587618465 RDIGXOYMRFMBIO-UHFFFAOYSA-N 514.003 6.503 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587745141 GMQZFBADSZPZMO-HAWMADMCSA-N 535.369 6.492 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587867145 WFUJGDKHEYKLMW-UHFFFAOYSA-N 566.945 6.319 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](C2=Cc3cc(Br)cc(Br)c3OC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231657 YHVWIILAOUTAGS-YTMVLYRLSA-N 793.377 7.511 5 1 KKBF CN1C=C(C(=O)O)[C@]2(c3cccc(Cl)c31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239296 OZMYDRALCGEXTK-JCVFDAPQSA-N 713.055 5.784 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857540884 QQGQYXSYGGIBSV-VHEBQXMUSA-N 613.751 7.315 5 1 KKBF O=C1N(c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)C12c1ccccc1Oc1ccccc12 1911585966 FHPLSFMQTOGGOZ-XIFFEERXSA-N 698.740 5.377 5 1 KKBF CC(C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356812994 CCCLCYYKNMJIFY-UHFFFAOYSA-N 747.588 11.058 5 1 KKBF Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)n(C[C@H]3CC(c4cccc([N+](=O)[O-])c4)=NO3)n2)cc1 36387281 NKEHZHSULSHWKU-XMMPIXPASA-N 509.566 5.198 5 3 KKBF Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccccc3C1=O)C2=O 25986380 USJMGKAPZJFWKU-UHFFFAOYSA-N 618.863 5.653 5 1 KKBF N[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 28639328 WVHFHFQUVFGDPV-MCIHLOJYSA-N 635.076 6.900 5 1 KKBF C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCCC2CCN(Cc3ccccc3)CC2)cc([N+](=O)[O-])c1)c1ccccc1 49889170 OWWDZRJCQISTSQ-NOWQQFBNSA-N 677.846 5.680 5 1 KKBF CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 84619419 ZVSVCQRFPGISBM-WYYHMLNJSA-N 672.727 5.857 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC 85559187 AXSQCFMDFAHRIE-LBKKPZMUSA-O 777.057 11.236 5 1 KKBF endogenous,in-man CN(CCCNC(=O)c1cccc2nc3cccc(Oc4ccccc4)c3nc12)CCCNC(=O)c1cccc2nc3cccc(Oc4ccccc4)c3nc12 95608770 ZHBVSFZXUJKFLC-UHFFFAOYSA-N 741.852 8.336 5 1 KKBF Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2S[C@H]1/C=C/c1ccccc1 150592832 AJWWQCKGFSVCKX-BQTGZCQJSA-N 686.819 8.216 5 1 KKBF COc1ccc(/C=C/C=C/C=C/C=C/C=C/C=C/C=C\C(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1 238769635 MEMAZGJOGGJEFC-APSYENOASA-N 678.998 12.568 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-] 253638016 NDAKSRSNKJZZLT-CRKOEVGVSA-N 755.058 8.514 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 253805086 IOIXJEKOVJSZRM-PLUKNJFISA-N 979.561 7.646 5 1 KKBF Clc1cc(NCCCN2CCOCC2)c2cc3c(nc2c1)c1cc(Cl)ccc1n3CCN1CCCC1 299866434 OZLNCKZNYFARHF-UHFFFAOYSA-N 526.512 5.880 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037158 FGISEVUJAJCYCJ-UHFFFAOYSA-N 506.572 6.995 5 1 KKBF CN1CCN(c2ccc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3c2)CC1 587037213 GBVBYSOHGHKDJM-UHFFFAOYSA-N 502.625 5.651 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(CSc4cc(F)ccc4F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587140913 IWPMHCDKXKSBFE-UHFFFAOYSA-N 606.606 8.082 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)c(F)c1 587555121 OATBMFACUVMEEC-JYFHCDHNSA-N 507.857 6.588 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C 587591175 UTAFMUKABBJCFD-YMZQTDGLSA-N 760.891 9.875 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587754645 ZQQFVQGROCQHLS-RLPAMQBHSA-N 567.411 5.572 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1C[C@]2(NCCc3cccc(-c4ccccc4)c32)c2sccc21 962671091 RQNVNGOQMMUBNE-WXVAWEFUSA-N 517.632 5.136 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(Br)ccc2OC(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215482 BISWVKWABPJJPO-IGKIAQTJSA-N 744.429 7.220 5 1 KKBF CC(C)Cc1cccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963216971 CPXLMHNEOWJDAX-RYWJPUDZSA-N 651.672 6.931 5 1 KKBF O=C(c1c[nH]c([C@]2(C(Cl)(Cl)Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1)c1c(Cl)cccc1Cl 963218341 RPIPJKHYYHTQQV-HGGZLQRRSA-N 860.874 8.949 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCSc3ccc(F)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225725 BAZWPZOUHFCUOM-UBOZLPQGSA-N 657.632 6.348 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](COc2ccccc2[N+](=O)[O-])(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369646 XRUKOCVINZBOBJ-RKGUSQQBSA-N 656.691 6.972 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(c3ccc([N+](=O)[O-])cc3)c3ccccc3F)nc(Cl)nc21 963928506 MIDGBRBPLQTEDY-GDLZYMKVSA-N 559.001 6.168 5 1 KKBF COc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@]3(C(=O)Nc4ccc(F)cc43)[C@]23CNc2c(cccc2[N+](=O)[O-])C3=O)cc1 1857540076 KFYKGHXYFSKYJV-ZWHQYRDASA-N 564.573 5.313 5 1 KKBF CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(=Nc4cccc(Cl)c4)[nH]3)cc2)CC(C)(C)N1[O] 1857557139 GXSLNZRYHCTIMQ-UHFFFAOYSA-N 539.016 5.044 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356452132 GBBGDXPINGJAMK-LHEWISCISA-N 554.903 11.823 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356495414 RDHCMKIXMMGSAD-QDOWCXKUSA-N 584.885 9.374 5 1 KKBF CC(C)(C)c1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O 25991849 NEGXDRIVFAGSHV-UHFFFAOYSA-N 604.836 5.370 5 1 KKBF C[N+](C)(C)[C@H]1CCCC[C@@H]1O[P@](=O)(O)OCCCCC=C1CCCCCCCCCCCCCC1 29134527 CJTUODYFTBTESB-VMPREFPWSA-O 514.752 8.709 5 1 KKBF O=C(C1CC1)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 64539497 UXERPALKOVLZIM-UHFFFAOYSA-N 619.647 6.832 5 1 KKBF COc1ccc(CCNc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82159830 OCSIRXODWJUAAT-UHFFFAOYSA-N 525.609 5.766 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccc(C)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174827 FJBDKSHQERQVMK-UHFFFAOYSA-N 509.591 6.771 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100773743 RXRDUVZIGPRFRB-YCKIYCTJSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(O)c3)cc2[N+](=O)[O-])CC1 165217060 ZGAHLFBYZGUOJA-UHFFFAOYSA-N 843.447 8.157 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238734094 SNOVSGZMGUVMSP-OMGUFREESA-N 652.748 6.898 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255221643 JRHJXXLCNATYLS-DPMBFNMCSA-N 584.885 9.615 5 1 KKBF CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1 299865069 SOSJNHGLJNDCDG-VWLOTQADSA-N 544.409 6.298 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 586948744 LWOUEYTYZPPVRQ-UHFFFAOYSA-N 512.547 5.478 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc([N+](=O)[O-])ccc4SCC(C)C)[nH]c3cc21 586972646 JTTSOZFCRONELA-UHFFFAOYSA-N 665.680 7.305 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587693712 FEORMOPWJZHIGR-WPCRTTGESA-N 506.155 5.372 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)[C@@H](O)[C@H](O)C1 936069858 JVPASJUYZJKFHY-NEOSGIORSA-N 600.884 8.489 5 1 KKBF in-vitro Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cc3[C@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)cs2)cc1 962723057 ZTZPZEJLGGMJPK-AYWVHJORSA-N 574.747 7.273 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1c2ccccc2nc2ccccc12 962994799 OCPYKAYTGPOXAW-MGBGTMOVSA-N 551.042 6.806 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(c2ccc(F)cc2C[C@H]2CCCN21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963092733 AHVHLLHUFCGWFD-SPTIIHLOSA-N 753.919 9.341 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 963218089 FZOARUBNGGVJLY-MFACQUFMSA-N 826.749 6.551 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@]31c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219549 HRZZTJRMYSEVFF-ZZXDYWELSA-N 876.060 10.677 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(SCc3ccc(Br)cc3)cc(Cl)cn12 1857555719 MFPAHJHEWNDOJJ-UHFFFAOYSA-N 552.859 5.925 5 1 KKBF O=C1Nc2ccc(F)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(F)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857558243 LSBHXHBGOSEYFK-SKTIGWRFSA-N 552.537 5.444 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(OC)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857753945 POOSNVIGNTWMGQ-UHFFFAOYSA-N 513.502 5.465 5 1 KKBF O=C(CN1C(=O)COc2ccccc21)c1ccc(/C=C/Cn2c(-c3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1 1857761585 WJRIKBYSWNYZRA-AATRIKPKSA-N 572.577 5.293 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)[C@@]5(O)C(=O)CC[C@H]4C3(C)C 2356813791 BUOHIUAGHNHKFZ-NMWVFERUSA-N 546.671 6.724 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)ccc1OC 771488 VYDXTYTYXKYGGQ-BDYUSTAISA-N 553.999 5.115 5 1 KKBF Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27736901 LJPHTAJZQWQDMB-DQEYMECFSA-N 540.041 5.524 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)CC=C1 85490142 BMQNSHDVIYZULR-PORQOPOBSA-N 550.871 11.353 5 1 KKBF biogenic,in-vitro COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC(F)(F)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150557210 HJXFDANMNAMSKA-XNDPHDDJSA-N 997.139 7.743 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627435 MDSYCSRYZJURMZ-ZQFRFZIZSA-O 821.154 12.631 5 1 KKBF CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)NCC)C(CC)=N1 169716175 GOVUFOVJPSPZAS-QPPIDDCLSA-N 691.917 7.718 5 1 KKBF O=C(N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587034472 NGNJMIIGRLLRAT-SANMLTNESA-N 783.862 9.752 5 1 KKBF CC(C)(C)OC(=O)n1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc([N+](=O)[O-])ccc21 587575279 IOZQELVSGAWMSB-DHLKQENFSA-N 502.479 5.741 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579368 ZDNCBGBLZSDCEK-KDYSTLNUSA-N 506.511 6.000 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)C(C)(C)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587664083 WOZLBNGNHSZGBP-UHFFFAOYSA-N 546.628 5.356 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C/C=C2\N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587705072 LEVMNTIOMFXDPL-JJFYVFBMSA-N 554.382 6.656 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962479608 ZIDXMVFUBWOFAL-MMEOBGCCSA-N 641.680 7.093 5 1 KKBF CC1(C)CC2=C([C@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962648916 YXMONDXVASVILS-SZKWXXHOSA-N 597.763 7.890 5 1 KKBF O=[N+]([O-])c1cc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(F)cc1 962962687 TUUJCGRXYWSKHI-VWLOTQADSA-N 516.491 6.073 5 1 KKBF Nc1c([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)oc2cc([N+](=O)[O-])ccc12 963207155 ZUNJEQTYVIATCO-BXKMTCNYSA-N 566.319 6.140 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCc3c([N+](=O)[O-])cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212349 DGWGSZPELMLGLF-CMVGPNDKSA-N 652.572 5.567 5 1 KKBF Cc1ccc([C@@]2(c3cccc(CN4CCSCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963236716 MXHKQMOYPNGKPG-PIFWXFIOSA-N 800.890 7.927 5 1 KKBF COc1cc([C@H]2c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963584083 SFLOIJAXXHWWMI-HKBQPEDESA-N 687.587 7.065 5 1 KKBF COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857560839 KANUQSLCHFWUCR-PDRZGFNUSA-N 641.805 7.951 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356480466 DROCAXVXABCPBS-UHFFFAOYSA-N 554.903 11.967 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356483142 XUVZSAFURDVSTH-KHPQHOBGSA-N 568.886 10.954 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)[C@@H](O)[C@H](O)[C@H]1O 2356561208 TZOLIDPPUMISNB-STULAMTKSA-N 801.118 10.055 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2482047 VXPSBPOKOKXQIH-UHFFFAOYSA-N 545.857 6.248 5 1 KKBF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccc3ccccc3c2)C=N1 26470943 RHSABWKNCZHQRT-UMSFTDKQSA-N 620.706 7.198 5 1 KKBF CCOC(CCCNC[C@H](O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12)OCC 32228419 NKQNMLNEVAEHFN-QHCPKHFHSA-N 517.510 6.833 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(=O)c4c(O)c3c1OC)c(O)c1c(=O)cc(C)oc12 44306194 YVLPJBAIVAPEFU-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF biogenic,in-vitro COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCc3ccccc3)c2cc1OC 105136136 JFFJTPLWMNQNCF-UHFFFAOYSA-N 626.758 5.955 5 1 KKBF CCc1c(O)c2c(=O)c3c(O)cc(O)c4c3c3c2c(c1O)c1c(O)c(C(C)C)c(O)c2c(=O)c5c(O)c(C)c(O)c(c5c3c21)[C@@H]4c1ccc(O)cc1 154598849 SYRXFAYFMRPRIV-LJQANCHMSA-N 698.680 7.040 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360527 YVXFWAJRXNVOFW-SNLSVHHVSA-O 786.899 5.577 5 1 KKBF Brc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253733994 IPKLOQHQTQMRCV-XEXYGXEQSA-N 924.822 9.222 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O)[C@@H](CCC(=O)OC)[C@@H]3C 473112785 GHDVOEKUAYTANK-JXOITUSNSA-N 868.026 5.474 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(Oc3ccccc3)cc2[nH]1 586948795 OIJKPVJMOVSEDK-UHFFFAOYSA-N 500.536 6.040 5 1 KKBF Cc1ccc(COc2ccc(-c3cc4c5c(ccc(C)c5n3)C(=O)c3ccccc3-4)cc2Cl)cc1[N+](=O)[O-] 586993912 RMZHPPRCANJTBL-UHFFFAOYSA-N 520.972 7.871 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055777 LXNNPCYTDYRTLC-LOSJGSFVSA-N 539.394 7.189 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc3nc4ccccc4nc3cc2[nH]1)OCc1ccccc1 587222545 KIVYSAIPOSFUGY-LQFQNGICSA-N 677.765 5.541 5 1 KKBF CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O 936069840 BLYISYDKTSMYSK-MDQLEOHUSA-N 743.082 10.874 5 1 KKBF in-vitro O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(-c3cccc(CO)n3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221040 JTXGKGLDYOOADI-CQTOTRCISA-N 688.649 6.113 5 1 KKBF Cc1nn(-c2ccccc2)c(N)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233881 KWLIXIQOCWGTHL-FIBWVYCGSA-N 676.642 5.635 5 1 KKBF COc1cc([C@H]2Oc3cc(OC)c4c(c3[C@@H]2Cc2c(O)cc(OC)c3c2ccc2cc(O)ccc23)CCc2cc(O)ccc2-4)ccc1O 2356438798 SVODONXEAJCSFA-KSXAPKRDSA-N 642.704 8.067 5 1 KKBF CO[C@@H]1[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](OC)[C@@H]1O 2356518697 YNIWMLHSONPLJN-VFAGNQRQSA-N 759.081 9.844 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4055893 DHUKNTFIAVZIAS-CKMSVJFGSA-N 527.936 5.374 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216719 GYTTYTXCULYAMJ-RPWUZVMVSA-N 536.412 6.003 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2Oc1c2ccccc2nc2ccccc12 5544447 AZHBEUUCGUQLBZ-IERQGPEBSA-N 553.702 8.911 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCCCCn1c(C2CCNCC2)nc2cc(Cl)c(Cl)cc21 28228880 SYUXACZCLSGOCC-UHFFFAOYSA-N 530.412 5.185 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(Cl)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 82148068 HJUVLMXEYZLPHU-QLCLTIAVSA-N 520.033 6.118 5 1 KKBF CC1=C(CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 86007185 DCNLLBVWQNTIMR-XHDZWOEKSA-N 572.918 10.995 5 1 KKBF endogenous,in-man CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(CC3CCCCC3)CC2)cc1 95563829 WSIWFXPEBHBVCW-DHUJRADRSA-O 676.278 6.783 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccc(F)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190351 UGFYLOYBDCMFDV-UHFFFAOYSA-N 557.607 6.653 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)C4)[C@H](CCC(=O)OC/C=C(\C)C[C@H](C)C[C@@H](C)CCC[C@H](C)CCCCC)[C@H]3C 150362887 VLMUKTSQARJLRE-HDSJVUMTSA-N 827.167 13.429 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(C[N@+]23CC[C@@H]4[C@@H]2C[C@H](C2=CN5c6ccccc6[C@@]67CC[N@+]8(Cc9ccc([N+](=O)[O-])cc9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N(c5ccccc5)[C@@H]24)/C(=C\CO)C3)cc1 253635630 YLVXKWTUSBUFLM-VAHCUBNZSA-N 859.040 7.782 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2[C@H](C)C[C@@H](O)CC2(C)C)C(C)(C)C=CC1 255281974 XWCDDBQYPIYKQE-PRCFTYRUSA-N 552.887 11.288 5 1 KKBF Cc1cc(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587059077 MSWQHFMRXWNVDU-UHFFFAOYSA-N 511.767 5.964 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587198692 PYVMVWBLVJPJGU-UHFFFAOYSA-N 569.415 7.286 5 1 KKBF CCc1ccc(C(=O)CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587956480 DENROMVGTAIYSC-UHFFFAOYSA-N 532.552 6.223 5 1 KKBF COc1ccc2c(c1)[C@@](/C=C(/NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(C)C)CC2 962044316 MYYFBNWNRSZNAU-YWFITGJYSA-N 519.446 5.085 5 1 KKBF CCc1ccc(NCC[C@]2(c3ccc(C)cc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963030851 VHQOGPSSOBBKHZ-OMBCEYFDSA-N 606.770 7.451 5 1 KKBF CC(=O)Oc1ccc([C@]2(c3cccc([N+](=O)[O-])c3)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963072964 GOUPXXLMEUJZFJ-RKHFOVIHSA-N 840.778 8.768 5 1 KKBF COc1ccccc1[C@]1(c2ccccc2OC(C)=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221055 JWWWABQCRAWSPV-OUXKMDJLSA-N 745.697 6.695 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398389 CQMHPRSNJHHVCH-FTJBHMTQSA-N 564.708 7.615 5 1 KKBF CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(OC(=O)c4ccccc4)ccc3oc12 71295314 GUXNTXIZDITJQS-HZHRSRAPSA-N 552.667 8.321 5 1 KKBF COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc(C(F)(F)F)cc4[N+](=O)[O-])ccc3c2=O)cc1 103291542 GTGNTKGJBWVPCE-UHFFFAOYSA-N 502.357 6.096 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165205762 GDHFADVVJHHUHV-UHFFFAOYSA-N 954.566 9.621 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(OC)c(OC)c(O)c4c(=O)c3c2O)cc1OC 169352643 XFZUZWNMESADIU-FQEVSTJZSA-N 620.607 5.303 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714265 AAPCGZPFZUDSDS-YTMVLYRLSA-N 581.740 7.477 5 1 KKBF CCN(CC)CCC[C@H](C)Nc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCCC4)c3cc12 299867271 QBIHPELGIBUVTI-NRFANRHFSA-N 540.583 7.668 5 1 KKBF Cc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586979622 HADLNQGWUCAWCE-UHFFFAOYSA-N 586.354 6.491 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587613356 ZDWAHOKKSJSMMC-GYVSRGDGSA-N 700.702 9.844 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Oc3c(Cl)cc(Cl)cc3Cl)c2c1 587617837 KMMUJYJBGZERKL-UHFFFAOYSA-N 584.821 6.373 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587753907 XBRQWFJIELZEEQ-QKVFXAPYSA-N 504.356 5.858 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587863425 JBRNXDCOPHZENL-UHFFFAOYSA-N 552.918 5.929 5 1 KKBF O=c1c2nnc3ccccc3c2ncn1C[C@]1(c2ccc(Cl)cc2)NCCc2cccc(-c3ccccc3)c21 962665939 RRSGJFZPROHRIZ-JGCGQSQUSA-N 530.031 5.750 5 1 KKBF CCOC(=O)CCCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683946 YFQSACKMWVIPSX-HKBQPEDESA-N 614.617 6.696 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@](COc2ccccc2[N+](=O)[O-])(c2ccccc2)N1C(=O)c1ccc(Cl)cc1 963006213 INFHBYSLPCKWOG-UCGGBYDDSA-N 582.012 6.204 5 1 KKBF Cc1c([C@@]2(c3ccccc3)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)oc2ccc([N+](=O)[O-])cc12 963030832 VHNSIJRKLGKCDA-XQJOSWFISA-N 606.034 7.228 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)N1C(=O)c1ccccc1 963449155 QBGJHWZRCHCSGD-LITSAYRRSA-N 567.598 6.608 5 1 KKBF COC(=O)C[C@H]1Oc2ccc(C)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@@]21[N+](=O)[O-] 1772577172 XCZOHGDRPWQDMB-CSNUFPMASA-N 604.659 5.940 5 1 KKBF COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1 1772585257 PGMIJPOMKAAJFV-GIJQJNRQSA-N 632.720 5.578 5 1 KKBF C[C@@H]1O[C@@H](C)[C@H]2O[C@]3(O)c4c5c(c(O)c6c7c5c5c8c(c(O)c1c2c48)C(=O)C(Cl)(Cl)[C@]5(O)O[C@H]7[C@@H](C)O[C@H]6C)C(=O)C3(Cl)Cl 2356699354 PBAGQHQCPOBVIA-BAYVFENFSA-N 684.308 5.537 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158657096 GUPZURGDJZGOCB-JCGOJSMZSA-N 830.983 6.944 5 3 KKBF CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 26579495 WJKSMIKOFOWSCB-JOCHJYFZSA-N 652.622 5.517 5 1 KKBF CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)CCO)CC[C@@]4(C)[C@H]3CC[C@]21C 27880184 XRNDYXUMMAKXSQ-RVISDSAJSA-N 546.857 7.618 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398408 ISOYPQOHWTTZMQ-JWQCQUIFSA-N 550.681 7.225 5 1 KKBF c1cc(-c2nc3ccccc3c3nc4ccccc4n23)nc(-c2nc3ccccc3c3nc4ccccc4n23)c1 42965890 XLBJFLGCRXYHDJ-UHFFFAOYSA-N 513.564 7.114 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85559250 RFHMXCPYGOPESD-JTWPCWRCSA-O 835.181 13.021 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563221 YNTMFOUOJUNIHH-PITMBAMASA-O 881.209 13.461 5 1 KKBF endogenous,in-man COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NC2CCCC2)c([N+](=O)[O-])cc1OC 104321651 QNRCEBWWCIUMON-UHFFFAOYSA-N 573.602 6.194 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@]2(C)C[C@H](O)CC3(C)C)C(C)(C)CCC1 104353229 CMOLUFWHADIFGS-KNOVWXCBSA-N 568.886 10.788 5 1 KKBF in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 146810317 DJOWTWWHMWQATC-SZYTUFQFSA-N 602.900 8.713 5 1 KKBF Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 168528667 IUXZRSUDCUOHPK-QNGWXLTQSA-N 908.547 9.579 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)[C@@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 169636628 NYTQKXXVJXMQSW-DNCSNSPOSA-N 983.469 14.650 5 1 KKBF C1=C[C@@H]([N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N@+]5([C@H]7C=CCCC7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)CCC1 253656659 WIHLVGZFKARCLL-KEBUKUOGSA-N 749.056 7.878 5 1 KKBF C/C(C=C=C1C(C)(C)CC[C@H](O)[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255287758 ZTBMNVXNEMCFAJ-FMPRLZNRSA-N 600.884 8.718 5 1 KKBF CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H](c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1 299848348 MPZILEAILJCTEU-MUUNZHRXSA-O 555.740 5.779 5 1 KKBF Cc1ccc(COc2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2Cl)cc1[N+](=O)[O-] 586985701 JGSBZLLHAHVTFM-UHFFFAOYSA-N 522.944 7.268 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@H]4N3C(=O)Cc3ccsc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587025937 JFDQUZKVWGIWSC-PFXQBIFUSA-N 619.699 6.981 5 1 KKBF CCOc1ccc(C(=O)N2CSC[C@@H]2c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587043351 PVPRYPGZTRZZML-HHHXNRCGSA-N 607.644 6.131 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 587118333 MQFZBAXEFHTVGT-CYBMUJFWSA-N 533.583 6.988 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)c([N+](=O)[O-])c1 587409939 OHXKRUAXUANBIA-VWLOTQADSA-N 555.609 5.023 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)c(-c3ccccc3)c2c1 587620531 FBTSAPISRGOLBA-UHFFFAOYSA-N 500.536 5.615 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C(=O)O)c3)c(-c3ccccc3)c2c1 587621210 RPOQGWAPRGEVMQ-UHFFFAOYSA-N 532.534 5.246 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2C[C@@H](O)CSc1nnc(-c2ccccc2F)c(-c2ccccc2F)n1 653842773 ONUVNFRXWIATAQ-LJQANCHMSA-N 569.593 6.653 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2ccc(OC)c([N+](=O)[O-])c2)NC2(CC2)Cc2ccc(Br)cc21 961614412 LANKWNIMDCUHEI-VWLOTQADSA-N 517.420 5.411 5 1 KKBF COc1cc2c(cc1OC)[C@]1(c3ccccc3C(=O)c3ccc(C)c([N+](=O)[O-])c31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677871 NCSLTGIEVNLOAL-YTTGMZPUSA-N 602.565 6.474 5 1 KKBF Cc1cc([C@@]2(CC(C)(C)C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1C(C)(C)C 963221638 XXUAZWMFQRAYCS-QGDVVULKSA-N 765.816 8.128 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CSc2nccc(-c3ccccn3)n2)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231784 YPUAFWJNFOLJLG-GVICWXJLSA-N 817.236 8.010 5 1 KKBF COc1cc([N+](=O)[O-])ccc1-c1ccc([C@@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)o1 963854008 LMNIQKQIOYSJHM-BCHFMIIMSA-N 522.554 5.898 5 1 KKBF COc1ccc2[nH]cc(-c3cnc(N(C)[C@@H]4C[C@H]5O[C@@](C)([C@@H]4OC)n4c6ccccc6c6c7c(c8c9cc(Cl)ccc9n5c8c64)C(=O)NC7)s3)c2c1 1857615402 BQKNBMOSPGBQTK-UGGVDALXSA-N 729.262 8.538 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](O)C1(C)C 2356706343 CFZGOCBDHAWONT-PGXAUVMBSA-N 568.886 10.403 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4207858 OQKQMUORQJYYTG-RSXGOPAZSA-N 535.984 5.683 5 1 KKBF CC(=O)c1cccc(NC(=O)Nc2cc3c(cc2C[N+]2(C)CCC(Cc4ccc(F)cc4)CC2)OCO3)c1 13475876 COROQIRLVSDSBV-UHFFFAOYSA-O 518.609 6.000 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 40164368 KBPHJBAIARWVSC-MDCQTNNSSA-N 568.886 10.403 5 1 KKBF endogenous,in-man C1=C[C@@H]2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)[C@H]2C=C1)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4 84403418 BPNCVQXICFDXNX-ROUUACIJSA-N 516.568 6.432 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccc([N+](=O)[O-])cc1 105185802 FDUSLSFZDYEOCH-UHFFFAOYSA-N 530.028 6.411 5 1 KKBF c1cc2cc3c4c5c(cc6ccc7cc8cc9c%10c8c8c7c6c5c8c5c%10c(c1[C@H]9N1CCOCCOCCOCCOCCOCC1)c2c45)C3 150632481 WUKRAMDLHBROAJ-USYZEHPZSA-N 657.766 8.398 5 1 KKBF C[N+](C)(C)CC(C[N+](C)(C)C)Oc1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1ccccc51)c1ccccc41)-c1ccccc1-3 162252134 DKQBYPWSTXOAEM-UHFFFAOYSA-N 688.840 7.029 5 1 KKBF in-vivo CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)/C=C/c3ccc(OC(=O)c4ccc([N+](=O)[O-])cc4)cc3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OCc2ccccc2)[C@]23OC(=O)O[C@H]2[C@H](OC(C)=O)C(C)=C1C3(C)C 169372832 QKBKQVZQVNSDRS-FZQTXXKBSA-N 951.931 6.128 5 1 KKBF Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1 254156429 PNFNACFQVJUTPG-KJHMZRPRSA-N 655.936 6.185 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 587538377 AERRSZSLTFDOAQ-OZXSUGGESA-N 518.319 5.968 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@]34CC(C)(C)c3ccc([N+](=O)[O-])cc34)c(O)c2C(=O)O1 962933186 HVOVGLOHUFONMF-FSVZGIQVSA-N 591.016 5.132 5 1 KKBF C[C@]1(c2cc(N3CCC(C(=O)O)CC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963015610 URICZEHAPRTBHT-ZUKKLESISA-N 617.058 5.446 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccn2Cc2ccccc2[N+](=O)[O-])N1C(=O)c1ccc(Cl)cc1 963017106 WAMQIBJRTMUIDH-XCZPVHLTSA-N 554.990 5.820 5 1 KKBF C[C@@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044383 VYHKNKOODUTPNX-KAODMTDESA-N 612.585 6.622 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@H](c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963184582 GZYIVUQEIBXKSB-PUDHBBIYSA-N 639.664 7.541 5 1 KKBF CCCCCc1ccc([C@]2(c3cc(C)ccn3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963215865 NNWLLXYVTUWYCR-ZMEFLVBSSA-N 742.785 8.197 5 1 KKBF CC1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)c4cccnc4CCN3C(=O)c3cc(C(=O)c4cccc(C(F)(F)F)c4)c[nH]3)c2)CC1 963583011 PRHQTZRGABZZHY-MGBGTMOVSA-N 631.655 6.766 5 1 KKBF CCOP(=O)(OCC)[C@H](NCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857568742 VBNUWWUFQITRRI-NDEPHWFRSA-O 533.714 7.118 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356411416 ORAKUVXRZWMARG-ZUBDYPCQSA-N 552.887 11.433 5 1 KKBF O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1)N1CCCC1 27327956 OIQHRVDVWJFKNA-NDEPHWFRSA-N 555.631 5.417 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C=C(\C)CCC=C(C)C 85511752 OAIJSZIZWZSQBC-YVRYGPJYSA-N 536.888 12.938 5 1 KKBF biogenic,in-vitro COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 95550874 QFOXEXHDCCSLPE-GKCZLERDSA-N 746.806 6.183 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 163923849 CSIZMGZNMOQQEX-UHFFFAOYSA-N 743.349 8.777 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)O[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238762841 XNCCVHMESOHPPD-OPZQMQJVSA-N 901.202 13.075 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F 253637661 KHBDHGUQOPEDSD-BCCSUNCUSA-N 801.058 10.736 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253638249 OAFBIZYJUXENKR-ZATSGPHXSA-N 821.109 8.680 5 1 KKBF C[C@]1(CNCc2ccccc2)C[C@@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1Cc1ccc(O)cc1 254136665 UAOSXJFTICMPKG-WEJDKFPFSA-N 563.698 6.555 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C 255251203 OCMSUPSDVXKDFY-LTAKDFKSSA-N 534.872 12.714 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255258918 PGYAYSRVSAJXTE-KBMLMJOISA-N 600.884 8.718 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587054808 CBWDCPFLUCMVOK-NHYWBVRUSA-N 572.243 6.670 5 1 KKBF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c5ccccc5c5ccccc5c4[nH]2)cn3C2CC2)CC1 587172007 DDLGNTUSNXWVEJ-UHFFFAOYSA-N 531.635 6.467 5 1 KKBF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587204210 WBCZDFZSWDIVNB-RUZDIDTESA-N 593.548 5.287 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4ccccc4N(C)c4cc5c(=O)c6ccccc6n(C)c5cc41)[C@@H](C2)C3=O 587435741 JDJDETSRQYCRTQ-UDNBHOFDSA-N 500.554 5.473 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4c(O)cc(O)c5c6c(O)cc(O)c7c(=O)c8c(O)cc(CO)c9c%10c(C)cc(O)c1c%10c(c45)c(c76)c89)[C@@H](C2)C3=O 587448247 BLLLUCGYJBCNSV-FGZLTWHZSA-N 680.621 5.889 5 1 KKBF CCN(c1ccccc1C)c1c(Cc2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621539 VKJQZQFRXUMYCL-UHFFFAOYSA-N 570.671 6.943 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587691844 IYZTWHPBTNIHFV-MYYSRTQBSA-N 503.799 6.593 5 1 KKBF COc1cc(O)cc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c1 587930592 DPRNOQOEXIXDHQ-UHFFFAOYSA-N 570.557 6.893 5 1 KKBF CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@]3(C2)N[C@H](C(=O)Nc2ccc4[nH]c5ccccc5c(=O)c4c2)Cc2ccccc23)C1 963016500 LBONGPVCIFRKIM-BHQPUTRGSA-N 592.740 6.231 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(C3OCCO3)c2)(c2ccccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228336 RMEWLAWUCBGGLG-QQLMSYFVSA-N 764.143 7.460 5 1 KKBF Cc1ccc(C)c(CC[C@]2(c3ccc(F)cc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963229005 GOUXDTPWALXKCP-HXOSKORISA-N 749.723 8.240 5 1 KKBF COc1cc([N+](=O)[O-])ccc1NC(=O)[C@]1(c2cccn2C)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963550225 KOJWVFYFUSXSQN-MGBGTMOVSA-N 672.620 5.496 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCN5[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772598201 JKVQPJHXKDYBQV-UWXQCODUSA-N 939.536 7.675 5 1 KKBF COc1c(OC[C@@H](O)CNCc2ccc(F)cc2)cc2oc3cc(OC[C@H](O)CNCc4ccc(F)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772657848 LYSGVPHRYDQDCJ-SAIUNTKASA-N 772.886 7.015 5 1 KKBF Cc1c(OCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@H]3[C@H](C)CCCC(C)C)C2)ccc2c1oc(=O)c1ccccc12 2356732764 VDLDQAOJUODQEB-SMJQXELISA-N 652.916 10.587 5 1 KKBF CCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(c2ccc(OC)cc2)[C@@H]1C(=O)Nc1c(C)cccc1C 205862842 JRSLLOWCKGEDMH-MUUNZHRXSA-N 513.594 5.781 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCC(C)C)cc1OCc1ccccc1 2484503 CNEQJODBYKPNRB-UHFFFAOYSA-N 559.575 6.009 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4081056 VMRMFVUGESCZTB-XCZPVHLTSA-N 584.025 5.123 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OCC)cc1 4274720 QKZZSINHKBPJTA-LOSJGSFVSA-N 502.011 6.020 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)OCCCC(=O)OCc4ccccc4)ccc3n(C)c12 26276725 JAONFTPMMLCXAF-UHFFFAOYSA-N 596.684 5.519 5 1 KKBF COc1cccc(-n2c(=O)c3c(CN(C)Cc4ccccc4)c(-c4ccc([N+](=O)[O-])cc4)sc3n(Cc3c(F)cccc3F)c2=O)c1 28242478 ZDTLUZMODJQJLO-UHFFFAOYSA-N 654.695 6.756 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(C)cc1 28654267 TVSWOSIKELBANT-IZLXSDGUSA-N 620.511 7.114 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 49942528 IXBJGIDDOVBBHA-UHFFFAOYSA-N 747.810 6.266 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85556901 MGHZJKXUBUUNJR-PCBJBAEXSA-O 755.051 11.128 5 1 KKBF endogenous,in-man COc1ccc(OC)c(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)c1 164098521 BFWQAHGCJDGIPR-UHFFFAOYSA-N 653.644 6.223 5 1 KKBF O=C(O)c1cc2[nH]c(C[C@@H]3CCc4occc4C3=O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586908506 RKSBNGLPJIPCSA-AWEZNQCLSA-N 520.497 5.426 5 1 KKBF COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586918005 VRHUTWUGZSJEKA-CAQRMWTPSA-N 560.562 6.061 5 1 KKBF CCS(=O)(=O)c1cccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 586921640 KAJVMCWVXBBIJE-UHFFFAOYSA-N 554.580 5.229 5 1 KKBF O=C(O)CSc1ncccc1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 586967514 AGNYKVDIYCQMJD-UHFFFAOYSA-N 539.525 5.084 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587526618 QLOCPYUJMCTYAD-LJQPBEMNSA-N 958.118 8.572 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546469 QYSYKIBRFUONED-VIZCGCQYSA-N 554.942 6.233 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574289 DYWZXFPXZRSPQA-NDKRRWIDSA-N 565.578 7.303 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830950 GEHMOMLEASIXSA-SAUQAEGZSA-N 628.497 8.324 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587950692 FAFSYRPIUKGYSV-UHFFFAOYSA-N 518.525 6.443 5 1 KKBF CC[C@]1(c2ccc3c(c2)CCCO3)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963025741 REFADTWUGNEPRZ-BFGHFXMOSA-N 529.640 5.813 5 1 KKBF O=C1C[C@]2(c3ccc(F)cc3O1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963226725 PUROLQUHMYKTAR-JQJBXXCASA-N 655.547 5.161 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC 773836 ISWZEXMXKBTCFY-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF Cc1ccc(CCC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 29330132 JBQNERGWTLHLLK-RELWKKBWSA-N 599.643 7.617 5 1 KKBF CC[N+](C)(CCCCCC(=O)N1CCC(CCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 49918338 MKZBCJVAPJMUCL-UHFFFAOYSA-N 749.138 8.715 5 1 KKBF CO[C@@H](COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)(O)OCC[N+](C)(C)C 49937619 ZJQFTNOCMVNWML-XIFFEERXSA-O 726.738 8.947 5 1 KKBF CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1 95539773 XJOLOTRJMYOCGB-PSXMRANNSA-N 795.745 8.922 5 1 KKBF Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3ccc([N+](=O)[O-])cc3)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1 103219129 JFXIRMVAMPSYMA-UHFFFAOYSA-N 533.562 5.786 5 1 KKBF O=C(Nc1ccc(F)cc1)c1ccc(SCCCCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)nc1 145008352 NRFCQNBKVHMCEY-UHFFFAOYSA-N 522.558 5.330 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] 164133861 CWJNKHAZRAKLJR-VJKWZVKUSA-N 828.457 8.508 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@@H]3[C@@H]5O[C@@H](c6c5c5ccccc5c(=O)c5ccccc65)[C@H]34)C[C@]21C 169347958 RWHDALCENIBPKK-IVMUJGCOSA-N 704.772 5.467 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299818383 QGWJKCPXMQKGGF-VHTOJHKOSA-O 786.899 5.577 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(Cl)c(Cl)c4)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473179781 YTOFDAKDKNHFCX-HZPZTZHESA-N 585.592 6.588 5 1 KKBF O=C(N[C@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587035795 ZDIAQUNTFUHPGX-SANMLTNESA-N 629.785 9.777 5 1 KKBF CCOC(=O)c1cnn(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c1C(F)(F)F 587114743 GQIQRODCQPCBQN-UHFFFAOYSA-N 502.456 5.708 5 1 KKBF COc1cc(OCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1[N+](=O)[O-] 587263212 OUUGYGVKWNUIRL-UHFFFAOYSA-N 553.483 5.341 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663353 AUSWKUFANVHCLV-UHFFFAOYSA-N 528.609 6.081 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Cn3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587663573 LOXURQVEKYWWFU-FQEVSTJZSA-N 546.628 5.257 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744913 DEQSZIAMEMPXIZ-FFXWJJBDSA-N 742.689 8.368 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 936070123 ABTRFGSPYXCGMR-NQPCWXPDSA-N 552.887 11.743 5 1 KKBF in-vitro O=[N+]([O-])c1ccc2c(c1)OC1=C(Cl)[C@@]3(c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)c3ccccc3C1=N2 962642631 UVBONYCDTCFGGQ-GJBXTBEHSA-N 561.041 6.563 5 1 KKBF COc1cc2c(cc1OC)[C@]1(N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc31)[C@@H](c1ccc([N+](=O)[O-])cc1)CC2 962720549 UTVLMEILTQNWES-AUZMWRNASA-N 560.500 5.342 5 1 KKBF COc1cccc([C@]2(c3cc(C)cc(C)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963226618 OVCPNJIHIBKAOO-OMGNGIFRSA-N 715.715 7.386 5 1 KKBF CCOC(=O)C[C@]1(c2cccnc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227542 QDSLCHWUTIKIGY-FOPBOCKXSA-N 668.615 5.061 5 1 KKBF Cc1cc(C)cc(CC[C@@]2(c3ccc(F)c(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963227650 QMDXDHARKVDRSZ-PFZMGBJZSA-N 766.178 8.755 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)[C@@H](c3ccccc3)Oc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228503 SLIYCVZVMFXUAN-RYYLMTPBSA-N 713.655 6.415 5 1 KKBF COc1cc(OC)c2c(=O)c3c(O)cc(OC)c([C@H](c4ccccc4)c4cc(OC)c(OC)cc4OC)c3oc2c1 1772609318 FCNAOQLWRGRYSC-HHHXNRCGSA-N 558.583 5.884 5 1 KKBF O=[N+]([O-])c1cn(CCCCCCCCCCOCc2c(-c3ccccc3)nc3sc4ccccc4n23)cn1 1857637504 XXDDDDFAIXFXDQ-UHFFFAOYSA-N 531.682 7.658 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356697450 QVNQFJIECFQSPV-NVLDWDGTSA-N 584.885 9.518 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273714 ZGUJDFPUEREULB-RPWUZVMVSA-N 553.534 5.841 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCN2CCCCC2)cc1 27651167 GMESOLVUIGLPDE-DNGXXSEMSA-N 542.514 7.567 5 1 KKBF CN1CCN(C[C@@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CCN(C)CC4)cc3)c3cc4ccccc4c4ccccc34)cc2)CC1 28530098 UKMGJYUOWHBOTN-LQFQNGICSA-N 688.913 5.147 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 95661722 ZBQZCMIYCTXPBB-CMGYBGHVSA-N 594.789 6.032 5 1 KKBF in-vitro COc1ccc(-c2cnc(-c3cnc(NCc4cccc(C(F)(F)F)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191309 PTXJAQFKOLTNPN-UHFFFAOYSA-N 563.561 7.482 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]34O[C@@H](CC3(C)C)C[C@@]4(C)O)C(=O)O2)C(C)(C)C[C@H](O)[C@@H]1O 139483483 NECPYPRTRYWLCI-OHORLRFZSA-N 588.785 6.648 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC[C@@H](C[N+](C)(C)C)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 150595193 PTUFUUIZCRSNJA-XPZIDYAUSA-O 813.238 12.604 5 1 KKBF CC(C)=C1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 238783377 AEQSLFBIMMDPAQ-AQOSEQGFSA-N 597.827 6.641 5 1 KKBF C[N@@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253782522 SMOUFAGGAGLPGE-JANMPPHYSA-N 600.847 7.611 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c4[C@@H](COC(=O)C1=CCC1)OC(=O)C1=CCC1)c(C)c3CCC(=O)O 253991601 PDVIXLIAXMJOBZ-CRCOQUFZSA-N 951.042 9.138 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 257591819 WBXYNQBROQPCES-QKPKFBKYSA-N 600.884 8.970 5 1 KKBF endogenous,in-man O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCc1ccccc1 587225639 UBYHCVYJCLDUJM-URLMMPGGSA-N 655.111 5.006 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(OCCCN)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCN)cc1C4=O 587468030 ABGPYSJLBMCTKI-GWHBCOKCSA-N 704.823 8.207 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccc(C)cc1[N+](=O)[O-] 587579365 ZDHZHRRDAKQLNX-WNJJXGMVSA-N 513.502 5.899 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1cc(OCCCC(=O)O)ccc1-4 587599135 VZGMZOZPSOTYPT-MLZUJZGGSA-N 798.800 9.283 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C4CCCCC4)cc3)c([C@@H](C(=O)O)c3cn(C)c4ccccc34)c2c1 587621562 XNZUIRNZNFOFOG-DHUJRADRSA-N 692.794 8.308 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] 587867102 VNJUSSHMTKNDIR-UHFFFAOYSA-N 562.526 5.674 5 1 KKBF CCN(CCO)CCCCOc1cc2oc3cc(OCCCCN(CC)CCO)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653757177 TZQPFTOUTOOJOI-UHFFFAOYSA-N 696.926 6.624 5 1 KKBF O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1 653802228 XNLSCCLDBFKPQY-UHFFFAOYSA-N 576.531 5.622 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CC[C@H](C[N+](=O)[O-])C2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719787 UPANVPNEYZLSFO-WFQRXMRBSA-N 604.654 5.075 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C=CN(c3ccncc3Cl)C=C2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227742 DWMCQVRLGLJVCK-NDOVKIIASA-N 716.490 6.827 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H]([C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230243 XHJQQGSFHWJZGE-DEKLEUNASA-N 732.668 7.446 5 1 KKBF C[C@]1(c2cc(F)ccc2[N+](=O)[O-])c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963548602 HNVNSWMQZHHJHB-HHHXNRCGSA-N 552.484 5.669 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2c1cc([N+](=O)[O-])ccc1SCCSc1ccc([N+](=O)[O-])cc1C=O 963832767 SBVOOKKNHLZTCL-HLADLETHSA-N 667.762 7.234 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12 1772645765 JBFLNNJFYIKVDD-XIFFEERXSA-N 693.181 6.764 5 1 KKBF CC(C)=CCC/C(C)=C/C[C@H]1Cc2c(OCCCOc3ccc([N+](=O)[O-])cc3)cc(=O)n(CCCO)c2CC1(C)C 1857612808 QOLRTOUTNAOFPC-NFPRBCDZSA-N 566.739 6.811 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccccc2F)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 775339 GGOQOGKEKKWSLV-UHFFFAOYSA-N 507.474 5.012 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4055851 YZPGFOKAYVZONQ-AOYPEHQESA-N 535.984 5.683 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)[C@H]4C[C@@H]4c4ccccc4)ccc3n(C)c12 26270902 MRBDAYJSWXPYIF-KCWPFWIISA-N 520.633 5.189 5 1 KKBF CCN([C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21)S(=O)(=O)c1ccccc1[N+](=O)[O-] 64510759 KAJYHWYWAXJFDB-FQEVSTJZSA-N 586.688 5.068 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 82150167 ZACXAALGMZFABI-UHFFFAOYSA-N 521.618 5.435 5 1 KKBF C=CC1=C(C(=O)OC)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(/C=C/C(=O)O)=C4C)c(C)c3C=C 85904007 AITADQHEPMMVRH-RZBYTFJESA-N 630.657 5.869 5 1 KKBF O=C(NN1C(=O)/C(=C/c2ccccc2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103172777 QIYIQNAOJZJLRK-GBIJUZDQSA-N 507.571 6.222 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccccc1 103212708 MGOZXBJLXBSOJH-NDEPHWFRSA-N 537.579 6.567 5 1 KKBF CCCCOCCCNC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104963521 OYEVGYDOKAACHI-SANMLTNESA-N 625.748 5.236 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 163965869 KUQSMLBCGDKVHN-UHFFFAOYSA-N 640.663 6.517 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 255224261 KWOZSBGNAHVCKG-RHWQSVCGSA-N 889.235 13.481 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299807803 YVXFWAJRXNVOFW-IEVVQVBSSA-O 786.899 5.577 5 1 KKBF [O-][N@@+]12CCCC/C=C\CC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4C=CCCCC[N@+]4([O-])[C@@H]31)C2 299843014 WICBUBMWBCQGEG-HTRXSLPFSA-N 580.773 6.881 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cncc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587180860 QQMLHBFVCCXXCL-HSZRJFAPSA-N 773.325 6.603 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(COc4ccc([N+](=O)[O-])c(C)c4)c3)c(=O)c3ccccc23)c(O)c1 587663354 AVEVJXGHOKXRLY-UHFFFAOYSA-N 634.733 7.660 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666625 ZMIUVTRPJDEPRZ-UHFFFAOYSA-N 543.458 5.440 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1 587959368 LTMFWFAJTNUADO-UUQHCRCUSA-N 504.722 9.514 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962717275 RFJHGFMPPDKGTH-XDFJSJKPSA-N 612.633 5.801 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963064545 BCMFWFZUIWISBJ-JPCITIMXSA-N 844.785 9.533 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2ccc(F)cc2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963086897 JJNCTTGYJUHECH-LQJZCPKCSA-N 558.609 7.127 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cc2ccc(Cl)cc2)(c2ccccn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227613 CYWRPEBVWUSNOI-WLFXDIPCSA-N 707.095 7.004 5 1 KKBF CO/C(=C\OCCCCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)[C@H](C)c1ccc(C(C)C)cc1 1857578001 RIGPTQDKTCZRPH-NANGOSNSSA-N 947.192 16.082 5 1 KKBF CCCCCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857617436 ZIUPSZDLUAYHDZ-IOHOYOPVSA-N 749.953 8.887 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)cc1 1857629710 MYWFJNSLZHUOSD-UHFFFAOYSA-N 794.868 6.393 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C 2356704391 RSHWQBOFCXCVAD-UHFFFAOYSA-N 540.920 13.098 5 1 KKBF CC(C)(C)c1noc(-c2cc3c(cc2[N+](=O)[O-])OCO3)c1C(=O)NCCc1c(Cl)cccc1Cl 775844 QWXIDXCOKLOZND-UHFFFAOYSA-N 506.342 5.555 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207714 CUDJVHBJLUHQDV-UNMCSNQZSA-N 549.208 6.072 5 1 KKBF CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 72126959 YCUXMKVBHKDTAX-SSEXGKCCSA-N 535.040 6.192 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85563385 AJBNRNQTYNUWET-NTTVHJNJSA-O 861.219 13.577 5 1 KKBF endogenous,in-man O=C(n1nc(-c2ccccc2)cc1-c1ccccc1)n1c(=O)c2ccccc2c2c3cc(Cl)ccc3[nH]c21 98084162 VFMMZEGOVVHZQV-UHFFFAOYSA-N 514.972 7.336 5 1 KKBF Cc1cccc(Nc2nc(SC(=S)Nc3ccc([N+](=O)[O-])cc3)nc(SC(=S)Nc3ccc([N+](=O)[O-])cc3)n2)c1 103289926 QEBNOPCVHOZZMW-UHFFFAOYSA-N 610.728 6.718 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 105175034 PFONFQPHGUIOPS-QLCLTIAVSA-N 553.585 6.483 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150621485 WRWPYJGLJSJEOK-SHTGVZGESA-N 716.780 6.174 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 164067517 LSVDFXVNFMZKHH-UHFFFAOYSA-N 647.176 6.485 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC 169627445 IHBSRTVNAJEIBD-HSEHWNRTSA-O 817.122 12.183 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC(C)C)[C@H]3C 238732095 LPYBAHHQHXNAFO-GJLFFZTRSA-N 871.176 12.753 5 1 KKBF O=C(O)Cc1c(-c2ccc3ccc4cccc5ccc2c3c45)nc2ccc(O)c3c2c1-c1ccccc1C3=O 586991432 UVZCFJAMOWESHJ-UHFFFAOYSA-N 505.529 7.343 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587058042 ZPZKQOYVSRGCGV-OAQYLSRUSA-N 577.922 6.662 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(C(F)(F)F)c(Br)ccc4[nH]3)cc2)nc1C(F)(F)F 587118926 RTYFNXQULZLPDU-UHFFFAOYSA-N 534.214 6.183 5 1 KKBF COc1cccc(-c2cc(C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)nc3c2oc2ccccc23)c1 587362329 HJCYERIMTGGERT-JOMNFKBKSA-N 584.584 7.309 5 1 KKBF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)CC3)c1 587366552 STFUSRLFQSCBEY-SANMLTNESA-N 570.579 5.450 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587789039 BBACNARIUPMROQ-AYQRIRACSA-N 800.677 9.400 5 1 KKBF C[C@]1(c2ccnc(Cl)c2F)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963014667 JIOUIGNWBBVTOA-OUTSHDOLSA-N 512.972 5.285 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccn2Cc2ccccc2[N+](=O)[O-])N1C(=O)c1ccc(Cl)cc1 963017097 WAMQIBJRTMUIDH-IAPPQJPRSA-N 554.990 5.820 5 1 KKBF CCOC(=O)[C@@H]1C[C@@]2(CCN1C(=O)OCc1ccccc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963216840 CJQYQZDJTLQFSH-VRTXHTCJSA-N 780.743 6.029 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Cl)c(F)c2)(c2ccccc2CN2CCOCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227578 QGYISTIRFCHQHY-MVNOZWHVSA-N 809.203 7.386 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCc3cc(Cl)cc(Cl)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963243075 ZEONVJBBHFCYLF-UBOZLPQGSA-N 676.465 6.966 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6CCc7cc(O)ccc7[C@]462)[C@@H]1O)[C@]35O 2356365777 RUWKYJADGUXHHL-BZLBWVPFSA-N 854.997 5.152 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C 2356706774 SQSSCRYMQXZJHL-KXQOOQHDSA-N 550.871 11.353 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc([C@H](C)CC)cc3-2)O1 2356791247 GMYUSIFGFISCEQ-OQHNRVPGSA-N 821.667 11.558 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3C[C@H](O)[C@@H]3C[C@H](O)[C@]4(CC[C@H](CCc5ccc6cc7ccccc7cc6c5)C4)C[C@@]31C)[C@]2(C)O 2356811085 BDWFPHUBEDNLKG-MVIKRKAYSA-N 690.025 9.014 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O 2356842500 MVDDWUSHVUIKEM-SVNOZOSCSA-N 602.900 8.713 5 1 KKBF CCOC(=O)C1=C(COCCc2cccnc2)N=C(COCCc2cccnc2)/C(=C(/O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 27725167 FYEASYPEMSRMKD-VRBSJEMPSA-N 616.671 5.065 5 1 KKBF N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(F)cc1 28638749 WPZRVXGCRVIMRZ-ITNCCAMPSA-N 604.594 6.515 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85590379 CEZAZXUWDFPTTE-FHIJIHMSSA-O 879.322 15.278 5 1 KKBF endogenous,in-man Cn1c2c(O[C@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@@H]3O)c(O)ccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041807 NQAQWRPJTRYUKE-IOWSJCHKSA-N 583.593 5.046 5 1 KKBF C/C(=C\COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CCCC(C)C)CC/C=C(\C)CCC[C@@H](C)CCCC(C)C 150564544 PDLWWSXXUDBTGW-JKGAKLBJSA-O 811.247 13.839 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165338475 MAVGZBDRHKUVID-UHFFFAOYSA-N 915.529 9.140 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2CCc2ccccc2)cc1[N+](=O)[O-] 169709949 DOAVVJUKGKSQQN-UHFFFAOYSA-N 818.982 6.682 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(I)c1 254134093 KNYYYFVBCXZQSZ-XAXKJMDRSA-N 768.696 9.646 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1 299814277 UYRDHEJRPVSJFM-KIBMLMQISA-N 630.822 7.208 5 1 KKBF in-vivo FC(F)(F)Oc1ccc(/C=C/c2cc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c3cc(Br)ccc3n2)cc1 587121501 ASKRSNKYABAOCP-WEVVVXLNSA-N 612.409 8.706 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(C(=O)N(Cc3ccccc3)c3ccc([N+](=O)[O-])cc32)[C@H]1c1ccc(F)cc1 587342924 QREOCHFBFUOCGC-WNJJXGMVSA-N 510.477 5.241 5 1 KKBF COc1cc2c3c(c1)O[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@@H]4CCCCN4C)c4ccccc14)[C@@H](C2)C3=O 587429012 SFEYHTZRDNAGQC-QABJAWOTSA-N 663.512 6.338 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccc(F)cc2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963086892 JJNCTTGYJUHECH-JHOUSYSJSA-N 558.609 7.127 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@H](c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963189929 FYGCMHSSNFEDIC-CQTOTRCISA-N 602.599 7.330 5 1 KKBF CCOC(=O)CC[C@@]1(c2ccccc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228697 SYZDXWIHVPLVFV-LUPQGNFSSA-N 711.680 6.065 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963367213 NIPBVGCIXCKTAW-CYFIQEHSSA-N 691.520 6.991 5 1 KKBF CCCC[N+](C)(CCCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)C[N+](C)(CCCC)CCCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772577139 UQDNAFPLWIEOMD-AARKOHAPSA-O 811.158 9.251 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC1=C(C)C[C@@H](O)CC1(C)C 2356529316 BOMMYOXQLFDQOE-OIDHKYIRSA-N 556.875 10.381 5 1 KKBF CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)cc1 72128010 MGQCNVSWMBPQFY-UHFFFAOYSA-N 683.787 5.130 5 3 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)C1CCCCC1 96023031 JVNCTPPQBAQENR-QPPIDDCLSA-N 731.935 7.733 5 3 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCC[N+](C)(C)C)cc2)[C@H]1O 13673069 GDKVCUQJZKAGJU-LOYHVIPDSA-N 545.810 5.485 5 1 KKBF C[N+](C)(C)[C@@H]1CCC[C@@H]1O[P@@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 84741711 XHDNROSBCNATKW-RHJNCEOJSA-O 510.720 7.641 5 1 KKBF O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95606508 RAQKVMIYYZYGTD-FNQDKCGUSA-N 794.787 8.929 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 96926848 OJUBYSMIPXEBPY-UHFFFAOYSA-N 629.093 5.427 5 1 KKBF CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC 150562331 DDKZSATYMHCURC-SWGJBHSASA-O 775.041 11.012 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 169627195 ANZJEFHOOIIBSA-BUGZYDJQSA-O 797.132 12.298 5 1 KKBF CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 195435636 ZVSVCQRFPGISBM-LQYTUTIASA-N 672.727 5.857 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OCC)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238747073 FWXRGSXOHLBNIA-AFAUYWFHSA-N 931.272 14.044 5 1 KKBF Brc1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253733982 IPKLOQHQTQMRCV-FEIHMTQSSA-N 924.822 9.222 5 1 KKBF CC1=CC[C@@H](C/C=C(/C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(/C)CO)C1(C)C 255209512 FMUTWECJHLYSSS-TVSQKVEXSA-N 705.124 13.427 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037507 JNGRKJSNVXIDGF-UHFFFAOYSA-N 522.917 7.451 5 1 KKBF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)nc2c1 587057511 YAQKBCBYIUNZKY-KRWDZBQOSA-N 523.771 5.191 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2cc1[N+](=O)[O-] 587122070 JOWJGTINOJPSMV-ORCRQEGFSA-N 600.307 7.426 5 1 KKBF COc1ccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238758 OODJTVBDTKMXHY-UHFFFAOYSA-N 507.506 5.903 5 1 KKBF CCOC(=O)C(=O)c1c(-c2ccccc2Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587616092 BBVVIBJWDXPVSJ-UHFFFAOYSA-N 602.419 5.061 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)F)cc3)c(Sc3ccccc3C(=O)O)c2c1 587619524 JGTDHPXLEVOECH-UHFFFAOYSA-N 641.630 7.003 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(=O)c3ccccc3N)c2c1 587620828 GZQPDJVRRWSWHK-UHFFFAOYSA-N 558.572 5.354 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@]2(c3ccccc3CC[C@@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963043285 UKWNMLJDOJZQLO-PMERZARXSA-N 725.119 8.900 5 1 KKBF Cn1ccnc1Sc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 963218057 FSEZTEINCXALPM-BHBYDHKZSA-N 738.691 6.351 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356516728 HMTLKEAGQADUSV-CHKABOGSSA-N 869.281 11.475 5 1 KKBF CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1 26726005 QJNQCJFRBTWUEL-YTTGMZPUSA-N 705.778 5.852 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(Br)cc1)C(C)(C)O2 42802948 AZJCTLXUJMBCDX-LOCOZNLXSA-N 614.492 6.446 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85556961 KFMGBOJDAOKOJL-OBYOARCJSA-O 779.073 11.460 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85561474 DIKPCCMAVMXMTL-IRBHRUNSSA-O 801.079 11.568 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C=CCC2(C)C)C(C)(C)CC=C1 85922573 BKZTVLROJALEDI-JLTXGRSLSA-N 532.856 12.158 5 1 KKBF in-vitro CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 100255846 SZCBXWMUOPQSOX-PCRDRLSISA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)[C@@H]1O 114964114 BHCRLQHBUDRLQM-MMWWBHQNSA-N 600.884 8.489 5 1 KKBF CN(C)CC[C@@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(S(C)(=O)=O)cc4)CC3)cc2)cc1[N+](=O)[O-] 150588275 FJXGVYVCHDWGPF-DHUJRADRSA-N 857.093 6.631 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccc(F)cc3)CCCC2)c2cc(Cl)ccc21 209477576 UTNKRMYPLPPSIW-WDYNHAJCSA-N 518.052 6.086 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 586948084 DKCPOOSDCQUHDF-UHFFFAOYSA-N 639.738 5.247 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586984257 DGLRRHJCVBDEJW-SSEXGKCCSA-N 610.464 6.793 5 1 KKBF FC(F)(F)c1cc(-c2ccccc2)nc2c(Br)c(-c3nc4c5cccnc5c5ncccc5c4[nH]3)nn12 587121259 ZVMLRHQBMXZFQG-UHFFFAOYSA-N 560.337 6.817 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](Nc3ccccc3)c3ccccc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587150417 PIMOFDABUUQCFE-JGCGQSQUSA-N 571.564 7.186 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(Oc3ccc(C(=O)OC)cc3)cc2[nH]1 587261444 BSNVCQBXSOPSHL-HNNXBMFYSA-N 505.483 5.401 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCOCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3cc21 587266311 KMIGSNJRUPCRNK-UHFFFAOYSA-N 841.783 5.519 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3OC)c(C(F)(F)F)c2c1 587620671 XKLJLSWFHBMJIS-UHFFFAOYSA-N 555.918 6.233 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccc(C)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663555 KVTBAVBCVNUAGR-UHFFFAOYSA-N 558.635 6.112 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1 587854481 FYRHASKWNAYYRO-UHFFFAOYSA-N 520.760 5.751 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cn(C(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc12 962989276 OSSWBZSKCDEWND-WJOKGBTCSA-N 634.085 6.750 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@](c2ccc(F)cc2)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076869 NJJCHJFQDOTNKQ-BUZXVGNNSA-N 800.732 8.982 5 1 KKBF C[C@@]1(c2ccc(F)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963184466 GNHKTCZBSITUTQ-FREGXXQWSA-N 542.519 5.851 5 1 KKBF O=C(C[C@@]1(C(F)(F)Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 963214666 LRTNSVAUWUWMJV-UBOZLPQGSA-N 726.016 6.908 5 1 KKBF O=C(O)C[C@H]1CCc2occc2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963216701 CCTIGZGMSADOJB-ZLJHNQEGSA-N 669.599 5.343 5 1 KKBF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@]5(CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC1c2ccccc2-c2ccccc21 963218371 RTMKWNBCCZPQEP-KTJOBLDQSA-N 863.917 7.346 5 1 KKBF COCCCn1c(C)c(C)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963236360 MIMBAXWGVXTKBJ-BHDXBOSCSA-N 684.702 6.322 5 1 KKBF O=C(O)c1ccccc1NC1=C(Cl)[C@]2(C[C@H](c3ccccc3)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239321 PRRFEXFFQAFDMQ-SGEOZWGASA-N 817.207 8.503 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(-c3cc(Cl)c(Cl)cc3Cl)[nH]c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240749 RVADNGQKSLVRHV-MFACQUFMSA-N 800.007 9.667 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2[C@@]12c1cccc(Br)c1CCN2C 963281216 QOSBQYWDFOIIKM-LARUCZGFSA-N 549.421 5.387 5 1 KKBF COc1ccc(-c2nc([C@H](c3c[nH]c4ccc([N+](=O)[O-])cc34)c3c(C)[nH]c4ccccc34)cc3c2[nH]c2ccccc23)cc1 1857749028 QUGDUTUJDLPFTI-UMSFTDKQSA-N 577.644 8.751 5 1 KKBF CCSc1sc(-n2nc(C)c(Cc3ccccc3[N+](=O)[O-])c2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1 1857757913 GVXNCVCHVDIPLL-UHFFFAOYSA-N 549.461 6.920 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356762748 RCXMORFHIARFMO-VJOZVQJDSA-N 705.124 13.736 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2480339 QQQNCPRSCZVSBH-UHFFFAOYSA-N 519.838 6.658 5 1 KKBF CC/N=c1/cc2oc3cc(NCCC(=O)N[C@H](Cc4ccccc4)C(=O)OC)c4ccccc4c3nc-2cc1C 29057617 ZXLCHAUOQGUQPM-UZQXBWCUSA-N 536.632 5.017 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 36189685 LKNFDSRIORPFMJ-KHMRELJBSA-N 563.661 6.835 5 1 KKBF CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 85541654 SZCBXWMUOPQSOX-RTDXCZBHSA-N 600.884 8.970 5 1 KKBF biogenic,in-vitro CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85560649 UCQTXWKYRXXLSS-BLDRONNASA-O 835.181 13.021 5 1 KKBF endogenous,in-man CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c1 95540574 BNQHZDZAQDLXCJ-BHVANESWSA-N 795.745 8.922 5 1 KKBF O=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1[C@H]1Nc2cc3c(cc2S1)N[C@H](N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)S3 95549378 BTKSFMWAXFHVPU-BAGPXOACSA-N 778.832 7.766 5 1 KKBF COc1ccc(CNc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1OC 164078933 RTPLUQCHYZEBGW-UHFFFAOYSA-N 646.745 5.762 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2c3[nH]c4ccccc4c3[C@@H]3CC[C@H](C(C)(C)C)C[C@@H]3[C@H]2C1=O 254114866 KJUKQSBCDHJAIR-IDOBMWGQSA-N 501.583 5.918 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299818441 UNNYHGFSXOIDCD-GNQCSVJYSA-O 786.899 5.577 5 1 KKBF Cc1ccc(-c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c3cccc(Cl)c3n2)o1 587083372 QLLWNNUQTDJVOI-UHFFFAOYSA-N 614.013 8.282 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587609654 OSTLLPATVJMLJF-RWESQFFUSA-N 732.653 6.800 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(c1ccc(Cl)cc1)c1ccc(F)c([N+](=O)[O-])c1 962997084 ROGHMMZPGVNAPV-JGCGQSQUSA-N 623.464 7.008 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179496 LVZHLAISAGCBKU-ZBLYBZFDSA-N 570.955 5.711 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1 963196190 SDJLJUOYMWSXLU-VBKZILBWSA-N 517.312 5.873 5 1 KKBF COC(=O)[C@@H]1C(=O)N[C@H](c2ccc(Br)cc2)C[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963231661 YKWAKXCPHGJJAY-CZAOLMMTSA-N 801.559 5.477 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c3ccccc3c(Cl)c3ccccc23)N1C(=O)c1ccccc1 963448303 NTUIPIOMPZBRCQ-DHIFEGFHSA-N 531.011 7.369 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(C(C)(C)c1ccc([N+](=O)[O-])cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777380 PHMBQUBYORQJAX-HKBQPEDESA-N 541.604 5.554 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1 963831781 JINKEXSHTVIBEU-FAIXQHPJSA-N 711.731 7.370 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)CCC1(C)C 2356380760 PTEUXLLYOIVZFO-NSDPJUTJSA-N 570.902 10.627 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C 2356397796 INIJNFJUNNZCLM-UFQJYPNCSA-N 713.012 8.730 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C 2356587501 NESMADWTULLJTN-KXQOOQHDSA-N 548.855 11.133 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356740655 ZORQKKBTVVCHRR-FRFJAYIASA-N 586.901 9.983 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 28244096 MWJREWWGBRMMAS-UHFFFAOYSA-N 728.846 7.301 5 1 KKBF CC[n+]1c(-c2ccccc2)c2cc(NC(=O)CCCC(=O)O)ccc2c2ccc(NC(=O)CCCC(=O)O)cc21 28821302 GVAAAGJMMUYKJE-UHFFFAOYSA-O 542.612 5.354 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165295 BIEOSECQPGGZMF-NAIWXXGBSA-O 570.728 6.432 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558830 QCEZSXZDLSGARX-JTDYEGOHSA-O 829.133 12.349 5 1 KKBF endogenous,in-man COc1cc2c(c3oc4cc(Br)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 95550397 RWRLYVJNOCZFHK-BNAGAOJLSA-N 781.649 6.628 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc5c(c4)OCO5)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198392 DBVORQXXCXLFEJ-UHFFFAOYSA-N 569.599 6.200 5 1 KKBF CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCOC(=O)C1=CC1)c(C)c4CCOC(=O)C1=CC1)C(C)=C3CCC(=O)O 163153144 XHZTUBRILXNMST-UHFFFAOYSA-N 730.818 7.354 5 1 KKBF [O-][N+]12CCCC/C=C/CC[C@]3(O)C=C(c4nccc5c4[nH]c4ccccc45)[C@H](CC1)[C@]1(C[C@@H]4C=CCCCC[N+]4([O-])[C@@H]31)C2 169358647 WICBUBMWBCQGEG-GOFGCUKZSA-N 580.773 6.881 5 1 KKBF Cn1c2ccccc2c(=Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)cc4)cc3)cc2)c2ccc(N)cc21 377819999 QUSKQYORRKZTMK-UHFFFAOYSA-O 525.636 5.967 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc(Br)cc([N+](=O)[O-])c4C)[nH]c3cc21 586980171 PGRYLIZIHDFAPZ-UHFFFAOYSA-N 670.428 6.628 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4nccs4)s3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587024143 WUDIOQVLRQKGAN-UHFFFAOYSA-N 537.578 6.697 5 1 KKBF O=[N+]([O-])c1cncc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587122486 NGSVMXBTDSETLQ-KTAJNNJTSA-N 556.298 6.913 5 1 KKBF Cc1cc(F)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587171909 CCVGWCDGBWIVBN-UHFFFAOYSA-N 712.732 8.444 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343417 STOBTHBFUQVWBH-PQHLKRTFSA-N 543.503 5.594 5 1 KKBF CCO[C@H](C)c1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2N)cc1 587621074 MZOKUGSCPIHJDV-OAHLLOKOSA-N 510.572 5.232 5 1 KKBF O=C(c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587656133 BCWDYVSWFXZOTC-UHFFFAOYSA-N 519.872 5.625 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)N[C@@H](C)Cc2ccc(F)c(Br)c21)[C@@H](CCC(=O)OC)[C@@H]3C 587808328 YIFHCMDRSQZZLQ-BOHRJKJCSA-N 762.768 9.991 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)(C)CCC1 587818289 HMJBICQKLCRWFX-LKJGFTGBSA-N 630.730 11.700 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1 587861934 YHWCLPOGJFKOIN-UHFFFAOYSA-N 505.840 5.072 5 1 KKBF CCOC(=O)Nc1ccccc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231746 YMWYONQLKFRQLI-WJVKJDHCSA-N 682.642 6.301 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC=CC1(C)C 2356462115 HBHHQQIZEXNSHZ-AARKOHAPSA-N 550.871 11.209 5 1 KKBF CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356657037 SBVLKWMQRFTYPE-UHFFFAOYSA-N 552.887 11.909 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4080107 OMJKBLTWLUZLHC-JTHBVZDNSA-N 563.872 5.284 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)nc(N3C[C@@H](C)C[C@@H](C)C3)n2)C1 103197468 NISXVBOPQOQMET-MESAYYPLSA-N 572.714 5.462 5 1 KKBF CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)O 103250165 WHPKZOOGSDASKG-MRXNPFEDSA-N 508.025 6.421 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104961561 SSDNHKHFFUZONM-NDEPHWFRSA-N 615.781 5.531 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c-3[nH]c(=S)[nH]c1=O 150540354 PUTRBDOXNQXVEL-VXKWHMMOSA-N 626.636 5.359 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5c(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165193421 ASFGNTLYXWUOMF-UHFFFAOYSA-N 972.556 9.760 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169361221 LMUCJWBRRNQUEC-CCRGAOFUSA-O 878.996 6.848 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195497176 WRWPYJGLJSJEOK-LDPYBTFSSA-N 716.780 6.174 5 1 KKBF C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C/C=5)C7)[C@@H]%10[C@@H]4[C@]31C[N+](C)(C)C[C@@]%12%151 299819550 GKXOHNJWRRFFIC-BGRBNADNSA-N 857.028 11.788 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1OC 587238732 NCTGEYKZIOBFFA-UHFFFAOYSA-N 536.544 6.516 5 1 KKBF O=C(O)c1cc2[nH]c(CCOCc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587566224 BDIGLNOHFZMIRD-UHFFFAOYSA-N 506.514 5.604 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611822 JXJSJNAXVXCMQX-GIGWZHCTSA-N 578.046 6.614 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc4c(c3)OCCO4)c(C(=O)C(F)(F)F)c2c1 587620684 YEDKKWUDSGGFNJ-UHFFFAOYSA-N 577.493 5.069 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587695245 QONKYYYGPDAYBF-IYJVBRSBSA-N 556.819 6.350 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1[N+](=O)[O-] 587749416 XWTAPGWJZCCNBM-PWECECGKSA-N 529.362 5.522 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962678960 NAVOWOGCZBNYRS-QNGWXLTQSA-N 688.699 8.719 5 1 KKBF O=C(C[C@]1(c2ccc3c(ccc4ccccc43)c2)c2ccsc2CCN1Cc1ccco1)C(F)(F)F 962715953 SZGNQFZRMFACGZ-NDEPHWFRSA-N 505.561 7.471 5 1 KKBF COc1cc([C@H]2NCCc3c(Cl)cc(Cl)cc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 963115458 AIQMRQOVACVJJC-HSZRJFAPSA-N 523.394 5.221 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234061 LZFXFDRSRWMDLF-OUXKMDJLSA-N 841.255 8.078 5 1 KKBF CCOc1ccccc1[C@]1(CCCCC2OCC(C)(C)CO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241523 VMNZZSSXFYOCLR-PSBPOGMQSA-N 795.842 8.071 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3[C@H](C)OCCO 1857580881 YQXBPTNVFRDORG-CHZKFRDHSA-N 709.844 6.299 5 1 KKBF C[C@H](NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4055888 BZSQOCUTHPMJNY-WLXJBKMTSA-N 511.893 5.085 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295563 WLVQKDOOIBONMH-DQEYMECFSA-N 518.010 5.638 5 1 KKBF CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c([N+](=O)[O-])c1 26152501 BYGLUGHFELDJQW-UHFFFAOYSA-N 586.667 5.023 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCc5ccccc5[N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 72123688 YIFHCIBSISXHFE-FGOXNAHJSA-N 667.671 5.706 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85563086 KHOLIGPKRIQKTK-DQMRNETASA-O 831.149 12.573 5 1 KKBF endogenous,in-man COc1ccc(CCNc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc3cc(OC)c(OC)cc23)cc1 105136475 QUQDXOGMFLJMKY-UHFFFAOYSA-N 614.703 5.173 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OCc2ccccc2[N+](=O)[O-])C[C@@H]1C[C@H]3O 118919847 KNEAGOHBCJMDEI-IPXWIMSOSA-N 527.702 6.611 5 1 KKBF COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 138528084 YHHGKWSOKZIZHB-MFMCTBQISA-N 550.571 6.735 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn([C@H](Nc3ccc(S(=O)(=O)c4ccc(N[C@@H](c5ccccc5)n5nc(-c6ccc([N+](=O)[O-])cc6)oc5=S)cc4)cc3)c3ccccc3)c(=S)o2)cc1 150522720 TWYCKFMHPBGSJL-MAZIBIHTSA-N 870.951 10.026 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)(C)C)=C4C)c([C@H](C)O)c3C)[C@H]1C 238738342 LZLGZHFBGHVYOU-FVPPZNPMSA-N 799.113 12.721 5 1 KKBF CCCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)O 238749473 VZUNNFRMTCUHRR-XJABCFGWSA-N 622.766 7.036 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 254134494 OKHRNAOCKKMZOM-WYDAKKJLSA-N 578.046 5.011 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299807538 SORXNHUWQSFGBC-JGIPEECNSA-O 772.872 5.269 5 1 KKBF Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2)c1C 586946991 HLUKGYSCWKCREB-UHFFFAOYSA-N 501.362 5.318 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c2cc1[N+](=O)[O-] 586948916 MYNPSBANDKOYAS-UHFFFAOYSA-N 531.506 5.639 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4ccccc4)c(Cl)n3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587083655 FBFGGYQTTGLARM-UHFFFAOYSA-N 559.965 7.227 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc([N+](=O)[O-])c1 587135668 LWWIMQSCYYNIHO-UHFFFAOYSA-N 506.129 6.173 5 1 KKBF CC(C)c1nn(-c2ccc(F)cc2)c2nc(C3CC3)cc(-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c12 587168866 PRMQWDGMQGPXMB-UHFFFAOYSA-N 535.377 6.774 5 1 KKBF O=C(N[C@]1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237368 VCYOOIAQZKRMRU-JGCGQSQUSA-N 565.029 7.243 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1OC 587239308 VSABYQAJSZMXMV-UHFFFAOYSA-N 581.541 6.425 5 1 KKBF CCCCOc1cc2nc([C@@H](C)Oc3c(OCC)cc(C=O)cc3[N+](=O)[O-])[nH]c2cc1Br 587263963 PQDHLXZHTKTGIZ-CYBMUJFWSA-N 506.353 5.764 5 1 KKBF C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587329883 FSXBOYIAOVOHRU-LMSSTIIKSA-N 517.484 6.432 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](c1ccc(Sc3ccccn3)c([N+](=O)[O-])c1)(c1ccccn1)CC2=O 587493144 QTSSIDBMPFXOTF-NDEPHWFRSA-N 513.575 6.103 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587750090 GKONQKKKEQUVHB-DEXQXJORSA-N 553.428 7.117 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1 587750407 HZXJGQARCUUWMY-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)N1 587753960 XGMGBMZPKMGNJX-YOJAXQPVSA-N 567.411 5.838 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@]2(c3ccccc3-c3ccc(C4=CCc5c6ccccc6c(O)c6cccc4c56)c4cccc2c34)N1C(=O)OCC1c2ccccc2-c2ccccc21 962411174 ZPOWBVNBPPPFJL-ONSUPRDMSA-N 830.940 11.767 5 1 KKBF CCOC(=O)CCC[C@]1(c2cc3ccccc3c3ccccc23)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963068044 HUEWOKPTMGOARB-SVWFWBBMSA-N 650.772 7.449 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc(Cl)c(Br)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215509 BJXSQHNJXQVRGL-SXSCYYOBSA-N 853.031 6.871 5 1 KKBF CCOC(=O)C[C@]1([C@@H]2CCN(C(=O)OC(C)(C)C)C2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222682 LLVRRIIKTHPZLB-BPANZOSYSA-N 760.753 5.875 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](c2ccc(C)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963363418 DEDDZNMIMATBLD-VQIIKMDRSA-N 675.137 7.903 5 1 KKBF Cc1ccc2nc3c([C@H]4c5[nH]c6ccccc6c5C[C@@H](C(=O)O)N4C(=O)c4ccccc4)cn(C)c(=O)c3cc2c1 963449763 SDQJCKWWJFDXRW-FIBWVYCGSA-N 542.595 5.118 5 1 KKBF CCCC[C@@H](O)CN(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 3924533 DRCBMJUPXHWGMN-FGUHCBOFSA-N 566.702 5.618 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H](O)[C@](C)(O)CCC=C(C)C 40164415 SAQBOLDBFLXXPW-PPOHQKEMSA-N 572.918 11.328 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549733 HXMKDDKWRMCIPU-JIYSQGDMSA-N 561.594 5.313 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961887 SLNVSARGYGJHFA-VWLOTQADSA-N 597.807 5.769 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105164531 AVUNNRRAZOJVEX-UHFFFAOYSA-N 575.469 6.632 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N4)O6 169292428 NCYSEZCFZIFVEB-YTTBPPLMSA-N 900.035 6.670 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1 586933586 SJVTVJWSRBJUFT-MUUNZHRXSA-N 668.736 5.037 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(CO)c7c8c(C)cc(O)c1c8c(c23)c(c54)c67 587404141 ODNZMWGPXYEPQK-KDXMTYKHSA-N 667.626 5.989 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]3CCCCN3C)c3ccccc13)CC2=O 587472909 WRSAMGIGUVHMLL-NBLPZQPVSA-N 679.555 7.206 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc21 587568611 HTZVSJJDZUPXIQ-CWJRZZEKSA-N 715.544 7.249 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663614 MVMSVQGIACDREE-UHFFFAOYSA-N 560.655 5.628 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750293 HKORHDOVHVJPDJ-OLRZCDJHSA-N 553.428 7.117 5 1 KKBF CC(C)(C)OC(=O)c1ccc([C@@]2(C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963242215 XOHMPUVPUVLRBP-WOPWWUTRSA-N 755.680 7.292 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C 2356386948 AQUGAIXUCCPEFP-UHFFFAOYSA-N 538.904 13.018 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@@H]1C(C)=CC=CC1(C)C 2356693600 KVKOPGJGOPHXFQ-FZNHDDJXSA-N 568.886 10.405 5 1 KKBF CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 14947409 SKHRLUFWHGAOII-UHFFFAOYSA-N 544.692 7.296 5 1 KKBF C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(N5CCCC5)cc4)ccc3CCC2)cc1)C1CCOCC1 38154943 QOFMDYNMOFWNOM-UHFFFAOYSA-O 550.767 7.068 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 40164377 OAIJSZIZWZSQBC-BOJOQWLHSA-N 536.888 12.938 5 1 KKBF endogenous,in-man O=C(NCc1ccccc1Cl)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 82135781 FCMZWHNKTJGQKV-UHFFFAOYSA-N 505.937 5.429 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 82214925 GDGUXGPZGFGEBZ-UHFFFAOYSA-N 516.001 6.022 5 1 KKBF N[C@H]1CC[N+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 95612988 LGFIAHMCUPANBI-HQHQCRSWSA-O 766.841 5.841 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccc(C)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191331 DFTUJXXUQCGECX-UHFFFAOYSA-N 539.617 6.780 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627425 PLASKPLALCYPCS-ROKFLXAXSA-O 825.186 13.079 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@H]3c3ccccc3[N+](=O)[O-])nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299837156 JIOYYIFOLCPVHU-MHZLTWQESA-N 677.663 6.632 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)cc([N+](=O)[O-])c1 587135787 OJKYVODPUGTZDQ-UHFFFAOYSA-N 510.241 6.914 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587257260 CHPVGBJTWKCTBP-MADSVWGPSA-N 880.049 6.649 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587352567 LAWFAAIUQMECSE-ZCEDJPTPSA-N 732.672 8.153 5 1 KKBF Nc1c([C@@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587545471 MPVCTUBIAYBWDB-LXFBAYGMSA-N 573.355 6.297 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Br)c3)c([C@@H](C)C(=O)O)c2c1 587618453 QQMRRMKJMOADTF-CYBMUJFWSA-N 574.409 5.503 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)cc3)c(=O)c3ccccc23)c(O)c1 587666083 ZVZLMTKELCJJTC-UHFFFAOYSA-N 578.625 6.099 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692368 KIMDOJOFMKHTBG-RKNYENMMSA-N 533.781 5.763 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693201 IWOOVHKQQZEROQ-MYODQAERSA-N 540.216 7.006 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 618012527 MNKGGUKXFHYTJT-YPEQYFKQSA-N 611.739 7.319 5 1 KKBF C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc2c(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3oc2c1 653823870 WBTJNJAPZSOHBL-MYGLTJDJSA-N 534.653 5.283 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(O)O)[C@@H](CCC(=O)O)[C@@H]3C 653905183 PHPJUUAXXVKFNA-UWJYYQICSA-N 598.700 6.278 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 962999326 WCEMAQNGUQEAME-WJOKGBTCSA-N 607.084 6.898 5 1 KKBF CC(C)[C@]1(Cc2cccnc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230788 ICTMVMGLYDDFET-IPZQJPLYSA-N 638.633 5.958 5 1 KKBF Cc1cccc2c1[C@](c1ccc([N+](=O)[O-])cc1)(c1cnc3ccccc3c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963841110 HFUYQKNJTLXVNV-DICHSLLOSA-N 553.615 6.380 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21c2cccc3c2N(CCC3)C(=O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 963863582 ZSSJRSRDOWCJRB-KKBKERBOSA-N 640.693 5.331 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356462464 SOJPSAAQYLMNHS-MSMVPAMYSA-N 785.119 11.084 5 1 KKBF O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 13487956 XYXNYAJEWNAPAN-NDEPHWFRSA-N 507.502 5.853 5 1 KKBF CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 26477433 NQWVCDLKJAAUIG-PPHZAIPVSA-N 567.667 5.023 5 1 KKBF CCO[C@@]1(c2ccc(Cl)cc2)Oc2c(Cl)c(OC)cc(OC)c2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654230 VSZYKQUIMOZYPE-RRPNLBNLSA-N 640.929 7.459 5 1 KKBF C[C@@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148318 VVCSUPMVIXQOSV-ZHRRBRCNSA-N 513.520 5.991 5 1 KKBF CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@@H]2[C@@H](/C=C/[C@@H]3O[C@H](CC(=O)O)C[C@H]([N+](C)(C)[O-])[C@H]3O)[C@@H]2C)CC=C1C 85599471 ZHYBGXNBTAWKIU-COTDPOAQSA-N 517.707 5.013 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1 150545679 ICRGOSHVMLLJOQ-ZZIWQRSESA-N 696.980 8.788 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1 255211250 FXILFHWSQWCPCS-XAISEGSDSA-N 664.949 9.345 5 1 KKBF Cc1ccc(C)c(C(=O)c2ccccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 586882462 ULRTVRKXJALMNC-UHFFFAOYSA-N 580.596 7.360 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 586923158 ZKRQPRFMXXTLBY-UUWRZZSWSA-N 697.732 8.373 5 1 KKBF COc1ccc(Cl)c(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2F)c1 587142804 DWKJYDAIUXTHNY-UHFFFAOYSA-N 606.993 7.980 5 1 KKBF CC(C)(C)OC(=O)NC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCC(O)CC1 587237054 LVVSGMBGWXLBCP-UHFFFAOYSA-N 585.613 5.500 5 1 KKBF O=C1c2ccc(O)cc2O[C@]2(CCOc3c([N+](=O)[O-])cc(Br)cc32)[C@H]1c1ccc(F)cc1 587324631 SGVQIUFVIIVRFV-REWPJTCUSA-N 500.276 5.239 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(C(C)=O)c2c1 587618017 LZJKOXTZEFQKCF-UHFFFAOYSA-N 544.383 5.518 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587743596 DSNONSNBNJWMHC-RULNZOCKSA-N 508.388 6.117 5 1 KKBF C[C@@H]1CCc2c([nH]c3ccc([N+](=O)[O-])cc3c2=NCCCCCCN=c2c3c([nH]c4ccc([N+](=O)[O-])cc24)C[C@H](C)CC3)C1 653913842 CTGCRNKZFJJRHE-FGZHOGPDSA-N 596.732 6.777 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C/C/C=C\C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933170 XRKOURBHCPRURX-MDYWAAMKSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CC(=O)[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962399484 CGZVXGCTVRMPFN-PPTMTGTBSA-N 563.566 5.083 5 1 KKBF CC1(C)COC(CCCC[C@@]2(c3ccc([N+](=O)[O-])cc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)OC1 962402957 KGQGPLLKVMTVMU-QLKHQFKLSA-N 691.781 7.453 5 1 KKBF O=C(O)CCC[C@]1(c2ccc(Cl)s2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221090 JYXVNJKUQXSUOA-RBBQXQBVSA-N 708.101 6.682 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc(F)cc1)C1=C(COC1=O)N3 1772602590 NYTKBEHWVSDVJY-RUZDIDTESA-N 501.510 5.535 5 1 KKBF C/C=C1/CN2CC[C@@]34CN5c6c(cccc6[C@@]36[C@@H]2C[C@H]1[C@@H](C(=O)OC)N6c1ccccc14)[C@@]12CC[N@+]3([O-])CCC[C@@]4(CC[C@@]51[C@H]4C)[C@@H]23 1772626844 PSDHEEDYXNTNPY-QJJYCKGJSA-N 630.833 5.356 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(Cl)cc3)c2c1 1857762135 LMGYBCGMZGQGCV-HHHXNRCGSA-N 526.489 6.592 5 1 KKBF CC(C)=CC[C@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356635169 UOGZNTWAFCMEMT-KBRGEABDSA-N 707.140 14.104 5 1 KKBF O=[N+]([O-])c1ccccc1Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 29551602 UXIZBUTYZNAZLF-OUDZLNJNSA-N 549.627 5.003 5 1 KKBF CC(C)COc1c(C(F)(F)F)cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] 31458355 VSIVXQQCJRHRLJ-UHFFFAOYSA-N 502.755 6.367 5 1 KKBF Cn1cncc1[C@](O)(c1ccc(I)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 42877726 YHBGDNQZLRZBKM-RUZDIDTESA-N 551.340 5.630 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104953070 KVRSWMULGQOPPK-VWLOTQADSA-N 551.713 5.078 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccc(F)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190357 LPSHSDARNAWHKL-UHFFFAOYSA-N 527.581 6.645 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164045719 XZRGECMYWMXRAR-HSZRJFAPSA-N 638.647 5.904 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(I)c3)cc2[N+](=O)[O-])CC1 165350285 JFTHAQPXDYZZNJ-UHFFFAOYSA-N 955.316 8.045 5 1 KKBF O=[N+]([O-])c1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 169356226 NJSFLPPGJOTCQD-YIGIZFADSA-N 859.040 7.878 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253637720 JRPNBGDNVURCBY-SGPAXNAYSA-N 823.037 6.663 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3C2)cc1OC 253683452 BLZOWHPWNDULPJ-FCRDNUFLSA-N 791.083 8.672 5 1 KKBF C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C\C=5)C7)[C@@H]%10[C@@H]4[C@]31C[N+](C)(C)C[C@]%12%151 377819887 GKXOHNJWRRFFIC-QZOKMUQFSA-N 857.028 11.788 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(-c4ccc(O)cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586898620 QLYDIKVAAJHTEJ-UHFFFAOYSA-N 540.531 6.885 5 1 KKBF O=[N+]([O-])c1cc(/C=C/c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)ccc1Cl 587047166 CZRQATXUTCLVOA-WEVVVXLNSA-N 522.892 6.115 5 1 KKBF O=C(O)c1cc2[nH]c(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587164739 ZURNUSVQOPDUGO-UHFFFAOYSA-N 576.540 5.262 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc1-2 587172613 INCFYGAHXWYFCK-UHFFFAOYSA-N 922.932 8.919 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCc1ccccc1 587202100 BXPNRJGUKPWXOC-XMMPIXPASA-N 531.572 5.760 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587549953 UEPFISOQHOLARX-SQJMNOBHSA-N 521.913 5.219 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)Cl)cc1 587617432 FOJGMBQAIBGUMD-UHFFFAOYSA-N 565.938 5.575 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587719586 QESBTNOQYBOEAT-KPWVOAKYSA-N 503.299 5.624 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587744385 DYYJSORLBRHSCG-BSEYFRJRSA-N 500.368 5.741 5 1 KKBF CC(C)(C)Oc1ccccc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225668 AVXFYSQMVUKIDY-FIBWVYCGSA-N 653.644 6.736 5 1 KKBF CC(=O)CSc1nc(SC[C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2nc(N3CCCC3)ncc12 963236503 MNNXZEMPVQGZFQ-KSXAPKRDSA-N 852.908 6.491 5 1 KKBF CC(C)(C[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)Nc1ccccc1 963239291 OZHMXCMORPKOCM-RHBXAEEVSA-N 666.687 6.965 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772574710 NXPVSSAWEPPMNH-HZRHVEIDSA-N 920.781 8.259 5 1 KKBF COc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@]3(C(=O)Nc4ccc(Br)cc43)[C@]23CNc2c(cccc2[N+](=O)[O-])C3=O)cc1 1857553295 GPEXXBSFGSZMFT-ZWHQYRDASA-N 625.479 5.936 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857554733 OPRGODKFTJAISW-FMQUCBEESA-N 627.778 7.705 5 1 KKBF C[C@H](NC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4045089 UNXXYEXYWHCNLB-RKPBBICVSA-N 510.953 5.423 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4055460 KJVJUYUGLSWNSA-LADGPHEKSA-N 574.815 5.436 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209009 OCWZWGOHTZPGNG-GMAHTHKFSA-N 553.229 6.659 5 1 KKBF CC(C)N(CCNC(=O)[C@@H]1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2CCN1C(=O)OC(C)(C)C)C(C)C 28345214 UFELWBFUKQPNAU-SANMLTNESA-N 540.661 5.456 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 85558902 VMDDNEGQBQWKEU-RPHNJZPISA-O 726.997 10.348 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 86007178 ZAYHYNGKERKFHJ-WCNVLDKASA-N 570.902 10.771 5 1 KKBF endogenous,in-man O=C(CCNC1CCCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCNC6CCCCC6)cc5)c4[nH]c23)cc1 95536762 GBMWQXGJUMUGGK-UHFFFAOYSA-N 769.947 7.688 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCCCOC(=O)CC[N+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 95539844 NHSFCICSTMONGY-OYICYBEDSA-N 821.109 8.680 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2cccc(Cl)c2)N1 102274007 ARFLEDWBWIQVIH-HSZRJFAPSA-N 571.884 6.857 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105143355 JZBGHXXEKPKPFO-UHFFFAOYSA-N 568.556 5.513 5 1 KKBF CC(/C=C/C=C(\C)C/C=C1\[C@@H](C)CCCC1(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 255221942 JVXFAGJSZZHFID-CFORVXGXSA-N 554.903 11.897 5 1 KKBF COc1cc2c3cc1Oc1c(O)c(OC)cc4ccnc(c14)Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3[N@+](C)([O-])CC2 299811791 DTBYELYRIBFWEE-ZTUXGFDNSA-N 592.648 6.936 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586948377 HLXBYUHAQJFKGQ-UHFFFAOYSA-N 662.636 6.529 5 1 KKBF O=C(O)c1cc2[nH]c(CCN3C(=O)COc4cc(Br)ccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587000791 VPBYYYPUTISRQW-UHFFFAOYSA-N 626.419 5.576 5 1 KKBF CNc1c(Br)cc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1-c1nc2cc([N+](=O)[O-])cnc2[nH]1 587002388 ZMFNQXAEJGNFMM-OCXSHQFJSA-N 720.625 7.441 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@]2(CCc3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963085650 RFPXLPCVJZZEAN-PILPWRDFSA-N 732.682 7.741 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@](c2cccc(Br)c2)(c2cccc([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963109846 ZQIVENYLTBFZAE-HPJJWIKHSA-N 695.613 8.953 5 1 KKBF O=C(C[C@]1(C(F)(F)Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 963214665 LRTNSVAUWUWMJV-OOOSNSGVSA-N 726.016 6.908 5 1 KKBF O=C(CCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCCCC3)c2)nn1)Nc1ccc2cc3ccccc3cc2c1 1857754445 PQHGVVCKKKBUNY-UHFFFAOYSA-N 671.798 9.154 5 1 KKBF CC(C)=C[C@@H]1C[C@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1cc(O)c1c(=O)c3cccc(O)c3oc21 2356504797 FZZGQDIWKXCOQI-QCNWMPOZSA-N 620.610 7.038 5 1 KKBF CSc1ccc(OC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242449 TXUSMUFYBFYEOX-JCSVQPMVSA-N 502.589 5.411 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4CCCC[C@@H]4C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174235 JHFCETYKTVQTPL-SBUREZEXSA-N 501.612 6.842 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O 85922638 IQIARCSIQXDGQJ-BYFNTCMGSA-N 568.886 10.880 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 163911417 QNRJAQLXQFOYIC-UHFFFAOYSA-N 740.902 7.475 5 1 KKBF COc1cc2nc(N3CCN(CCNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164018077 YDLUSJHGUQPVFU-UHFFFAOYSA-N 717.871 6.450 5 1 KKBF O=C1[C@H]2[C@@H](C(=O)N1CCCCN1CCN(CCc3ccccc3C(F)(F)F)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299983 ZYOAMSLRSHSDJD-JVVSXGDCSA-N 791.914 8.422 5 1 KKBF CO[C@H]1/C=C/C=C(\C)C(=O)Nc2cc(O)c(NC(=O)c3ccc(CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)cc3)c(c2O)/C=C(\C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O 169718314 MZVWEZUMTIMUQK-NNFJPQCASA-N 868.985 6.266 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 257457495 JRHJXXLCNATYLS-PBRVHOIESA-N 584.885 9.615 5 1 KKBF endogenous,in-man O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cncc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586997862 WCQBIGYJBHRBRU-FQEVSTJZSA-N 598.457 6.321 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cc(O)c3c4c(O)cc(O)c5c(=O)c6c(O)cc(CO)c7c8c(C)cc(O)c1c8c(c23)c(c54)c67 587478827 BWLFJMQOWULVQW-VQJSHJPSSA-N 696.664 6.756 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)c(=O)c3ccccc23)cc1OCC 587669369 KTMRLHRFGKBVDS-UHFFFAOYSA-N 569.570 5.938 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936315 IAKDUNAQEZSUQL-SIQZADEISA-N 886.831 6.143 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587937857 ZFNNJVZHTACZDZ-HSOCMXPFSA-N 886.831 6.358 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cc([N+](=O)[O-])ccc1SCc1ccccc1 961754028 ZDZPUOVQEVMVLT-MUUNZHRXSA-N 531.678 7.128 5 1 KKBF Nc1ccccc1S[C@H](C[C@]1(c2ccccc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1 962474423 KLSHYJKSJXCMJA-FNXTWPSLSA-N 748.861 9.000 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@]1(CCC[C@@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962706600 JRDCIAPNKCERRG-FXAGJUNHSA-N 524.589 5.623 5 1 KKBF Cn1cc2cccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2n1 963219456 HPHIXBOPJPBCGF-WNJJXGMVSA-N 635.589 5.445 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963376992 BZLXJSRRYHDRGP-UWXQCODUSA-N 665.702 7.683 5 1 KKBF CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@H](C(C)(C)O)CC[C@@]1(C)O 1561526523 VDFVQEJGOSCZNZ-IVPRICHASA-N 570.902 10.793 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 1561534127 KBPHJBAIARWVSC-VJZVXHIXSA-N 568.886 10.403 5 1 KKBF CCN(CC)CCCN=c1c2ccccc2n(C)c2c1oc1ccc(OCC[N+]3(C)CCCCC3)cc12 1772586775 ZYWRLILCVRMVIB-UHFFFAOYSA-N 503.711 5.720 5 1 KKBF CC(C=CC=C(C)C=Cc1ccc(C(=O)O)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C(=O)O)c(C)c1C 2356517219 BFYXFUUHZKWAJW-UHFFFAOYSA-N 588.788 10.497 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O 2356540342 UVCQMCCIAHQDAF-ZYBCLOSLSA-N 741.154 12.434 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1ccc(C)c(C)c1C 2356605952 WKDQYJFDVOVZMD-UHFFFAOYSA-N 532.856 12.328 5 1 KKBF COc1cc(/C=C/C(=O)OCCOCCN(C)CCOCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28637372 YACYGGHYRFUARH-BUHFOSPRSA-N 631.722 5.397 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCc1ccc(I)cc1 43524139 RHBWKZSIUHIVGB-UHFFFAOYSA-O 596.551 7.745 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2-c2nc3ccccc3s2)c1 82163846 AFFORTZWVMEVCT-UHFFFAOYSA-N 507.497 6.959 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560204 YBAVZMWJCPETFA-QFTUWMPFSA-O 859.203 13.353 5 1 KKBF endogenous,in-man COc1cccc2c1C(=O)c1c3c-2c2c(cc3c(-c3c4c(OC)cccc4c4c5c(cc6ccn(C)c3c64)OCO5)c[n+]1C)OCO2 85847776 JZLIKBDFYPJDSV-UHFFFAOYSA-N 623.641 6.815 5 1 KKBF Cc1ccc2nc(NC(=O)CSc3nc4c5ccccc5nc-4c(O)n3-c3ccc([N+](=O)[O-])cc3)sc2c1 100705991 AMDVXBSEUVKFCI-UHFFFAOYSA-N 542.602 5.788 5 1 KKBF CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c2sc3ccccc3c(=O)c12 100895634 RZFRKWIBZVCOMW-UHFFFAOYSA-N 564.560 5.954 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1F 103218377 PKQDGQWPRZIMEX-QFIPXVFZSA-N 511.579 5.039 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164045242 JUIBYJIIGWOQDL-PMERELPUSA-N 674.802 6.907 5 1 KKBF C[n+]1cccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4nc(c(-c5ccc[n+](C)c5)c5ccc([nH]5)c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1 169717157 BXDLFHMPJRIWLA-UHFFFAOYSA-N 778.964 8.928 5 1 KKBF Fc1ccc(C(=CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2c5ccccc5cc5ccccc25)[C@@H]34)c2ccc(F)cc2)cc1 299836303 MYLVXZBZKDWAAL-WUDSOQQNSA-N 612.808 9.858 5 1 KKBF CCc1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1CC 586878290 BUMFMZWHAQHRRA-UHFFFAOYSA-N 504.542 6.637 5 1 KKBF CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1)C(C)C 586920904 NXKMDUVXMRRITP-KVXHHPICSA-N 680.783 8.194 5 1 KKBF O=S(=O)(NCc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1)c1ccc(Oc2ccccc2Cl)cc1 586944887 POGXTFHKKWWUSX-UHFFFAOYSA-N 590.104 8.461 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5cc(-c6cccc(F)c6C)cc([N+](=O)[O-])c5)[nH]c4c3)o2)cc1 587135459 BPFXKTISFPEABK-UHFFFAOYSA-N 521.508 6.978 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c-2cc1F 587172692 KHEIBVVTJMOQPY-UHFFFAOYSA-N 804.608 8.667 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])cnc4[nH]3)cc2)c(OC)c1 587220405 ROJCCWKAHDZUAN-PGUFJCEWSA-N 657.683 7.090 5 1 KKBF Cc1c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587508820 UAKBCUTWNZTDMB-RUZDIDTESA-N 514.965 6.626 5 1 KKBF CC(C)(C)c1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2CCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 587648451 DXOFBXDDOQIADP-UHFFFAOYSA-N 587.764 8.854 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587838607 CLLRSVXJUYJWCD-SFDCACGMSA-N 585.835 5.550 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587843346 YUBQAMYRVJKXLR-SFDCACGMSA-N 585.835 5.550 5 1 KKBF COc1ccc(CCC(=O)N(c2ccc(Br)cc2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1 653760876 IKTKWRDEWFJXQH-LJAQVGFWSA-N 594.506 6.522 5 1 KKBF C[C@H](CC(=O)O)[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962644755 XAWCSXCQFOJBLW-LEBAXDHQSA-N 506.002 5.350 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1CSc1ccccc1 963214667 LSKGNPHVVMEFHZ-HJIQQCSTSA-N 733.755 7.859 5 1 KKBF COc1cccc([C@@]2(c3c(Cl)cccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 963243068 ZEFHOEUKHWPUFV-AIJWEMPKSA-N 757.539 7.471 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043971 GSAYOCDPJBWFRT-BDYUSTAISA-N 536.032 5.049 5 1 KKBF CC(C)(CN1C(=O)c2ccccc2C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O 25987511 HXYQICPVRJUPOD-UHFFFAOYSA-N 626.842 5.862 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560183 NKRRVGINBMUVRW-RGBATGMRSA-O 863.235 13.801 5 1 KKBF endogenous,in-man CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-] 95547354 LLJSSTLCMHGPSB-UUWRZZSWSA-N 837.472 8.506 5 1 KKBF in-vitro CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21 103233828 DELBIEPSENIPRM-UHFFFAOYSA-N 655.995 9.356 5 1 KKBF CCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O 169307950 RADXPURKQSOPDN-UHFFFAOYSA-N 579.578 7.523 5 1 KKBF COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@@H](C)OC(=O)Nc4ccc([N+](=O)[O-])cc4)nc23)cc1OC 169348653 FSBHWHWZFXSUFK-CLJLJLNGSA-N 936.940 7.593 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)OC 535384614 AVHQKPCIRVFOIC-CFFPDCMBSA-N 612.939 11.159 5 1 KKBF in-vitro CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 586938008 IHLSWQFQLDVJMP-INIZCTEOSA-N 583.622 5.589 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)cc(Br)c4[nH]3)c-2cc1F 587172870 OCOGRDDKLNFZEQ-UHFFFAOYSA-N 827.608 9.778 5 1 KKBF CN(C)C(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173037 RIWRAQAVWQZLGK-UHFFFAOYSA-N 751.794 7.698 5 1 KKBF O=C(N[C@]1(c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237629 ZMIZCCLRSISRJS-JGCGQSQUSA-N 548.574 6.729 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587273051 ZUZRLOAITJSLNU-UHFFFAOYSA-N 585.528 7.212 5 1 KKBF O=C1C[C@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)Oc2c1ccc1c2CCCC1 587532512 NSJKKRZQJMUPDP-LJAQVGFWSA-N 509.587 6.324 5 1 KKBF O=C1C[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587539374 VWKDCOLUNXXDAP-QFIPXVFZSA-N 533.587 6.849 5 1 KKBF O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(Cc2c(-c3ccc4nc(O)oc4c3)[nH]c3cccc([N+](=O)[O-])c23)CC1 587645214 ZRFXPNAZWHSXNK-UHFFFAOYSA-N 596.427 6.351 5 1 KKBF Cc1c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587691407 FSVWDZYZYMUBFK-RZFZLAGVSA-N 556.819 6.566 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587719626 QESBTNOQYBOEAT-SAHAZLINSA-N 503.299 5.624 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587746467 KARCSADOCYNKBU-NPMABZOXSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587849086 ZJGOQVKNUJULTC-NPMABZOXSA-N 521.839 7.066 5 1 KKBF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 962647706 YGQAITDSNQIEGY-PGRDOPGGSA-N 527.282 5.691 5 1 KKBF CC(=O)Nc1ccc(Oc2ccc([C@@]3(C)N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)cc2)cc1 963020652 MSNAMDHQOKCFDW-ZGAWMTGXSA-N 608.698 6.849 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(Br)ccc2OC(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215484 BISWVKWABPJJPO-RPLLCQBOSA-N 744.429 7.220 5 1 KKBF COC(=O)[C@@]1(c2c[nH]c3ccc(Br)cc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220076 VIJROIPPGSXAHX-JADSYQMUSA-N 757.506 6.129 5 1 KKBF COc1ccccc1[C@@]1(c2ccccc2OC(C)=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221052 JWWWABQCRAWSPV-GUFBGCBBSA-N 745.697 6.695 5 1 KKBF Cc1nc(C(=O)O)c([C@@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963221152 WMIGGCPVILRPCQ-HGGZLQRRSA-N 740.678 6.363 5 1 KKBF C[C@@]1(c2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963444301 FZNOEQMGRDTBBM-XYFQYJLHSA-N 616.457 7.590 5 1 KKBF O=C(O[C@H]1C[N+]2(CCCc3ccc(OC(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857581289 DUUCBMCTCKTDOL-RKXMUUKZSA-N 540.602 5.606 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC/C=C/c3ccc(CN5CCN(c6ccc([N+](=O)[O-])cc6)CC5)o3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 1857609572 OLWWDFFVYDEHOD-PDFOCJBZSA-N 738.794 5.543 5 1 KKBF COc1ccc(C(=O)OC2=CS(=O)(=O)Nc3ccc(Oc4cccc(Br)c4)cc32)cc1[N+](=O)[O-] 1857649964 UXTKUWWYVRDDDO-UHFFFAOYSA-N 547.339 5.069 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)C 2356639140 GDDOLQIWKWQCPU-UHFFFAOYSA-N 542.936 13.466 5 1 KKBF CCC(=O)N(C)[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356802290 SBDLCACXMABFME-XQEXWDGOSA-N 522.605 5.003 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)C6=CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]3C 2356830008 JCXQFRPDDOJVIT-GHUGRPSHSA-N 797.053 11.864 5 1 KKBF CC[C@H](Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O 28900784 DFSUAAZDVIJKSS-DEOSSOPVSA-N 505.527 5.454 5 1 KKBF CCCN1C(=O)c2ccccc2[C@@]1(OCc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(C)(C)C)cc1 35064279 KCHCPTJMORMXJX-LJAQVGFWSA-N 502.567 5.905 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccc(F)cc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64573034 SPVLXLKDUQTNJT-JIYSQGDMSA-N 579.584 5.452 5 1 KKBF O=C(O)c1ccc(-c2c3cc4c5c(c3[o+]c3c6c7c(cc23)CCCN7CCC6)CCCN5CCC4)c(C(=O)O)c1 64624986 UNGMOMJDNDFGJG-UHFFFAOYSA-O 535.620 6.328 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c-5c(O)c4C(=O)OC)C(/C=C/C(=O)O)=C3C 100774809 UYSUNDXMKIQRCS-WHWHIXRESA-N 588.664 7.329 5 1 KKBF endogenous,in-man COc1ccccc1CCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105191411 NZWLSTJVFAGHPG-UHFFFAOYSA-N 578.481 7.812 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169331203 FILPLMRNGCCANH-QEJCQOGJSA-N 798.886 6.258 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627337 FIIZWVSBAWLDIK-UEBFWZTFSA-O 769.078 11.518 5 1 KKBF O=C(/C=C\c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 206802030 NNHIWLRLBCXPNZ-WZUFQYTHSA-N 533.456 5.096 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OC)[C@H]4C)c(C)c3[C@@H](C)O 238772536 DJEFCAOKPOZPIP-HCLVMJGWSA-N 594.756 7.467 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253896712 OTLPHMQIJSTWNB-WELYUYHBSA-N 961.176 6.669 5 1 KKBF CCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@H](C)OCc1cccc(I)c1)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C 253994517 HMFZTIHQDSGJQW-XAXKJMDRSA-N 768.696 9.126 5 1 KKBF CC(C)Cn1c(SCc2nc3cc4nc5ccccc5nc4cc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965276 MGMDDQAPTIUZLF-UHFFFAOYSA-N 534.476 7.173 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587046698 JTDIWJZJFFKDOR-NRFANRHFSA-N 558.422 6.560 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053459 CHSCZQREYVDJRU-JSOSNVBQSA-N 578.503 8.238 5 1 KKBF O=C(N[C@@H](Cc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167840 YEVUWPAQXMEAAK-VWLOTQADSA-N 540.526 6.572 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)[C@@H]1c1ccc(F)cc1 587326824 NDHSMEQODNDZTO-VPUSJEBWSA-N 524.331 7.049 5 1 KKBF COc1cc2c3c(c1)O[C@@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1c(C)c(C=O)c4ccccn14)[C@@H](C2)C3=O 587421516 MTXWCJFPKRLTGF-UZTOHYMASA-N 502.910 5.322 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(OCc3cc([N+](=O)[O-])cc4c3OCOC4)c(OCC)c1)CC2=O 587471495 RVWHJPUFZOFOJE-SANMLTNESA-N 535.549 5.804 5 1 KKBF CCc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587618176 NWAHXCCDVZANRJ-UHFFFAOYSA-N 547.511 5.698 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587750292 HKORHDOVHVJPDJ-HJWYETAXSA-N 553.428 7.117 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)o1 587865541 AWUXNLLBJDJILH-UHFFFAOYSA-N 515.444 6.045 5 1 KKBF COc1ccc2cc([C@@H](C)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)ccc2c1 587933968 BVCJMCZSSUEQIG-QGZVFWFLSA-N 556.574 7.159 5 1 KKBF CCOC(=O)C(=O)C[C@]1(c2ccc(OCc3ccccc3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219775 UIEJMRJZGFGKNR-NKTCMXKJSA-N 801.761 6.814 5 1 KKBF Cc1ccnc([C@@]2(c3cccc([N+](=O)[O-])c3)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963863377 VDOJZSMQXSOZAQ-RNWIMVQKSA-N 517.582 5.535 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4cccc(F)c4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772573984 VHIQDJFORBJLRT-UHFFFAOYSA-N 536.551 5.605 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c(=Nc3ccc(OC(F)(F)F)cc3)c(=Nc3ccc(OC(F)(F)F)cc3)[nH]c2c1 1857563589 ZDYLVFSBTZPITJ-UHFFFAOYSA-N 525.365 5.666 5 1 KKBF O=C(Nc1ccc2c(c1)S(=O)(=O)CC2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1 1857638554 IUTJYVLTNFOIJN-UHFFFAOYSA-N 516.409 5.091 5 1 KKBF Cc1ccc2c(=O)c3cccc(CC(=O)OCCCOc4c5c(cc6c(=O)c7ccccc7oc46)CCC(C)(C)O5)c3oc2c1C 1857746327 YRAJLTVVEKQMGD-UHFFFAOYSA-N 618.682 7.481 5 1 KKBF COc1cc(C[C@H](Cc2ccc3c(ccc4cc5ccccc5cc43)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356500626 YQXCNTGPTTZKQR-SHOVPFDJSA-N 693.840 8.726 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356706944 XFZVFJBUSCMSAZ-LNRZAZRQSA-N 717.044 9.957 5 1 KKBF CC(=O)Oc1cc2c(=O)c3c(OC(C)=O)c4c(c(CC=C(C)C)c3oc2c(OC(C)=O)c1CC=C(C)C)OC(C)(C)C=C4 2356725606 QSDTTYZPZILMJK-UHFFFAOYSA-N 588.653 6.924 5 1 KKBF O=C(NCc1ccccc1Br)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207715 CUDJVHBJLUHQDV-IRLDBZIGSA-N 549.208 6.072 5 1 KKBF c1ccc2c(CNCCCCNCCCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1 28463098 ATGQREUGTOVYIE-UHFFFAOYSA-N 539.767 8.329 5 1 KKBF O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)cc2Cl)c(Cl)c1 49917790 CIVZONKRCYJTNQ-UHFFFAOYSA-N 678.038 8.109 5 1 KKBF O=[N+]([O-])c1nccn1CCCN(Cc1ccc2cc(Br)ccc2n1)Cc1ccc2cc(Br)ccc2n1 73196199 MYRJIULVRFGVMD-UHFFFAOYSA-N 610.310 6.505 5 1 KKBF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149735 PKBPXSSBRKEVPI-CALCHBBNSA-N 513.520 5.801 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 85592898 YPTCWGPWYWSHMF-NBCNXNJRSA-N 608.739 6.646 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCC3CCCCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190563 MKLVWNGCFAKCMM-UHFFFAOYSA-N 540.476 8.141 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)c(Br)cc2c2cc(Br)ccc12 169337779 QFDQHCGPTFWSOK-XMMPIXPASA-N 586.206 8.216 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012270 WZEBCTKAGHJSQF-FQZPYLGXSA-N 563.055 6.289 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3CCCN3C(=O)Nc3ccc(F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587166876 CLGNACRKZGBFAI-SANMLTNESA-N 578.556 6.353 5 1 KKBF CCOc1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])c(C)c3)c(=O)c3ccccc23)cc1OCC 587668933 JCEDROIIUWHAKE-GOSISDBHSA-N 517.538 5.185 5 1 KKBF C[C@@]1(c2cc([N+](=O)[O-])ccc2Cl)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962565697 AVAHTZRMIOCZNU-DLFZDVPBSA-N 570.001 6.167 5 1 KKBF O=[N+]([O-])c1ccc(N2CCN(CC[C@@]3(c4ccc5c(c4)OCO5)c4ccsc4CCN3Cc3cccnc3)CC2)cc1 962998042 NVAXQQQNUGTYAC-JGCGQSQUSA-N 583.714 5.294 5 1 KKBF O=C(COc1ccc([C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1)NCc1ccco1 963027466 SUIDJWZQHYYFAY-UZNNEEJFSA-N 598.659 5.212 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2cccc([N+](=O)[O-])c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963066303 DCFVQNDJICFWNA-FUVAZNDGSA-N 863.816 9.217 5 1 KKBF O=C1c2ccccc2[C@]2(c3c(F)cccc3C[C@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963114280 SSPDDQBPXXBWLY-KTBRYMIGSA-N 530.559 6.134 5 1 KKBF CC[C@H](C)COc1cc([N+](=O)[O-])c([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963170098 HVFZPLNALQBIMP-UYWYVWFRSA-N 516.900 5.389 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ncc(Cl)cn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218990 GIHMNXJLKQZATD-WIOPSUGQSA-N 617.958 5.002 5 1 KKBF COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3cc(C)cc(C)c3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1 1772633831 GJKGNJQRZAAJGA-UHFFFAOYSA-N 504.586 7.226 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6CCc7cc(O)ccc7[C@]462)[C@H]1O)[C@]35O 2356365779 RUWKYJADGUXHHL-VBNKAHNHSA-N 854.997 5.152 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C=CCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356706890 WRRFRVMEHWIGOT-ZKWIFHCDSA-N 783.103 10.694 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154491 DWHIHAYISNOIME-ISKFKSNPSA-N 563.916 5.954 5 1 KKBF O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(-c2ccc(CO[C@@H]3CCCCO3)cc2)c(C(F)(F)F)c1 72176826 ZKXJKHOTVJDSIM-KXQOOQHDSA-N 657.692 9.483 5 1 KKBF COc1ccc(CCC[N+](CCCc2ccc(OC)cc2)(CCCc2ccc(OC)cc2)CCNC(=O)c2nc(Cl)c(N)nc2N)cc1 82155995 DEIAMSIAHMUOLE-UHFFFAOYSA-O 676.282 5.765 5 1 KKBF CC(/C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCC(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O 169310581 GNAOUFRTLQOISP-DRCUPJCQSA-N 803.090 10.620 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1Cl 586948872 MMCREDGBBRAZFK-UHFFFAOYSA-N 616.675 6.126 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586956877 YEQRPQXXMADOMQ-UHFFFAOYSA-N 664.095 6.917 5 1 KKBF CC(C)Oc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587172643 IZEHLNZQWIUPNV-UHFFFAOYSA-N 817.691 9.546 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(Cc3ccc(Br)cc3F)c2c1 587620155 QEQMPXFEFHTKTK-UHFFFAOYSA-N 590.471 6.675 5 1 KKBF Cc1ccc(NS(=O)(=O)c2ccc(-n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)c([N+](=O)[O-])c2)c(C)c1 587660802 GKGJEVADLKIDMG-UHFFFAOYSA-N 544.564 5.518 5 1 KKBF CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2-c1ccc(CCCO)cc1 653748001 RGJUJSDOHVLJHD-UHFFFAOYSA-N 516.554 5.062 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962704348 DVTNTAKDVRYQSQ-DQIYXMFISA-N 875.928 10.005 5 1 KKBF COc1ccc(-c2nc3ncccn3c2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242317 YARLYVYLSCVJJG-NYDCQLBNSA-N 728.674 6.277 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@@H](O)CC1(C)C 2356704724 FKWBKTDOGMVXRL-NSDPJUTJSA-N 584.885 9.518 5 1 KKBF CN(CCc1ccccc1)C(=O)c1cccc(NC(=O)Cc2cccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)c2)c1 72127052 APTOKGRVGSUEBG-GDLZYMKVSA-N 683.787 5.130 5 3 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 772393 YJDPJXZWEXQCHE-VPUSJEBWSA-N 553.999 5.115 5 1 KKBF CN(CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 4037301 BWAVJFGBZXFPQF-ZCYQVOJMSA-N 527.408 5.636 5 1 KKBF COc1cc(OC)c2c(O)c(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(OC)cc(OC)c4c3O)cc(-c3cccc([N+](=O)[O-])c3)c2c1 26645777 XDJSFLZTRGPBAG-UHFFFAOYSA-N 648.624 8.256 5 1 KKBF NCCCN(CCCCCNCc1c2ccccc2cc2ccccc12)CCCCN(CCCN)CCCCCNCc1c2ccccc2cc2ccccc12 27200200 XGLOEZLVQYYDEM-UHFFFAOYSA-N 753.136 9.601 5 1 KKBF COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 95592292 QEGYSAHKYKMISC-UHFFFAOYSA-N 654.808 7.789 5 1 KKBF O=C(/C=C\c1cc([N+](=O)[O-])ccc1Cl)N1CCC(CCN2CCC(c3c[nH]c4ccccc34)CC2)CC1 138619267 YEFRBCLXVDSTQP-YVMONPNESA-N 521.061 6.251 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ccn5c6cccc(F)c6cc5c4n3)cc12 220465252 GSURGAWEPTXPFX-UHFFFAOYSA-N 610.642 6.755 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238751496 GCXBXWWEWBJRPU-OMQCWHEUSA-N 771.059 11.948 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 255235362 MMYRDQLKHIDOMP-YXDTYOJXSA-N 618.899 7.673 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284752 YMNKXGQZDVGTFM-QBHCJVJZSA-N 600.884 8.970 5 1 KKBF COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-] 299819340 BHCMEUKLYVNHBF-UHFFFAOYSA-N 527.379 5.499 5 1 KKBF CCc1cc(OCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1Cl 587052886 RINATXVHRQOUSN-UHFFFAOYSA-N 540.959 6.640 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587057370 WCDBOFYSQLTKBN-HNNXBMFYSA-N 519.705 6.033 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587057859 WBRZXJORSZNROB-GTNSWQLSSA-N 511.337 6.047 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Br)ncc(Br)c4[nH]3)cc2)nc1C(F)(F)F 587118110 KCJIEUUNARTZLZ-UHFFFAOYSA-N 546.101 5.322 5 1 KKBF O=C(O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587325962 INZORODEPSRGBL-LBNVMWSVSA-N 533.895 6.094 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1[N+](=O)[O-] 587333131 HREIIRVHIMKEGC-POURPWNDSA-N 543.503 5.942 5 1 KKBF COc1cccc(-c2c(CC(=O)O)c(-c3ccc4ccc5cccc6ccc3c4c56)nc3c2oc2ccccc23)c1 587367722 TZDUGMHKFSDOER-UHFFFAOYSA-N 533.583 8.848 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(N3CCN(C(=O)OC(C)(C)C)CC3)c2c1 587617768 JVBDVBMMKRUVNR-UHFFFAOYSA-N 686.585 6.372 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587667878 SOQBXRUKUMIQAR-UHFFFAOYSA-N 620.087 5.967 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@](Cc2ccccc2)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962576077 XYTYDUTTYBVBMC-GOJCVTOHSA-N 611.654 6.737 5 1 KKBF COc1cc(OC)cc([C@]2(c3cnc4ccccc4c3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963019141 MHCUKDWHBFJXAA-OMBCEYFDSA-N 632.720 6.692 5 1 KKBF COc1cccc2cc3c(nc12)[C@]1(NCC3)c2ccccc2-c2c1c(C(C)(C)C)nn2-c1ccc([N+](=O)[O-])cc1 963049198 BCIBOQMOVCDKFP-YTTGMZPUSA-N 531.616 6.053 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](CCS(=O)(=O)c2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1 963175949 MVYLCJMSCZJTHW-HYBUGGRVSA-N 603.402 5.627 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356524128 RCMFBNYLAQKETI-UHFFFAOYSA-N 586.945 11.982 5 1 KKBF CC(C)=CCC[C@@H](C)CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC[C@H](C)CCC=C(C)C 2356577861 VCBGPHCUVKXFAF-XPSQVAKYSA-N 540.920 13.098 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)CN3CCOCC3)c(Cc3ccccc3)cc2c1 43010933 SJHZAKMXDMJYBA-AREMUKBSSA-N 503.530 5.031 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1 84653932 DLRAMIGUNIVXQM-UHFFFAOYSA-N 512.543 6.294 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 95549898 WLMGPHQRKOKRSV-UHFFFAOYSA-N 777.836 5.892 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3nc(c4c(=O)n(CCCCCC)c(=O)c5c(C)c(cc6[nH]c(cc1n2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 95608533 KOTMQMXOLQCFGB-KUYURNMDSA-N 764.024 9.944 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104962159 TZOLLHLPCPLNIN-RUZDIDTESA-N 553.706 6.264 5 1 KKBF O=C(NCCc1cccc(F)c1)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105164428 JETVHYWWJVSVFQ-UHFFFAOYSA-N 539.489 5.794 5 1 KKBF COc1ccc2nc3c(C)cc4ccn(CCN5CCC(C6CCN(CCn7ccc8cc(C)c9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377829963 LWPNFWSXVQKVMM-UHFFFAOYSA-N 744.984 9.757 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(C)C 586920546 MRTHDLYCYOFEEL-VUIWETQOSA-N 759.679 8.956 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 586949554 YMTWRHKVQVQDQX-UHFFFAOYSA-N 510.881 5.920 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586995077 BIFFLKOPWJXSOL-NRFANRHFSA-N 597.469 6.926 5 1 KKBF CCCn1cc2c(C(F)(F)F)cc(SCc3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)nc2n1 587115660 VCRJYZZKVZSITI-UHFFFAOYSA-N 515.315 5.699 5 1 KKBF CNc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330214 FYTFBELBZCBORX-XTEPFMGCSA-N 502.473 5.923 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)CC2=O 587464006 GFBLDNNVSHUXOU-QFIPXVFZSA-N 503.498 7.129 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](Cc1nc3ccccc3c3ccccc13)(c1ccc(N(C)C)cc1)CC2=O 587471130 ZUSKRGLXGKRCLW-UUWRZZSWSA-N 516.641 7.216 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])c(OC)c1)CC2=O 587490768 YRJFAWOBLXMBLB-MUUNZHRXSA-N 596.658 5.935 5 1 KKBF CN(C)c1ccc([C@]2(Cc3nc4ccccc4c4ccccc34)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587509449 CXDCZYFJCREZPC-DHUJRADRSA-N 512.653 7.436 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587545364 OYPPEAUSSNKGHR-ZJSXRUAMSA-N 518.305 5.418 5 1 KKBF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587660927 KAMUDOUGVQIZFY-UHFFFAOYSA-N 550.955 5.554 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@@]12c1ccccc1-c1nc3ccc4c(=O)c5ccccc5c5nc6ccc2c1c6c3c45 962397745 LRYLZNWAOLKJBH-RRHRGVEJSA-N 610.742 8.209 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(C4)N[C@H](C(=O)O)Cc2cc(F)ccc21)[C@H](CCC(=O)OC)[C@@H]3C 962901573 JVTCUPWJRLIJGD-CESVXUFYSA-N 713.854 7.986 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(Cl)cnc3c2OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220795 IPKOMTVSHIUAGV-JYFHCDHNSA-N 675.006 5.378 5 1 KKBF CN1c2ccccc2CCc2cc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc21 963231823 ZMBKUXSMIQAGFU-GIWKVKTRSA-N 712.715 7.425 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Cl)cc2)(c2cc(F)c(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236067 MGCJDWPGHZIQBX-SDZGCHGRSA-N 746.050 7.832 5 1 KKBF CCCNC[C@H](O)COc1cc2oc3cc(OC[C@H](O)CNCCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772572370 WGPYVPWVJYQTFO-RPBOFIJWSA-N 640.818 5.156 5 1 KKBF CCO[C@@H]1CN(c2ccc(Nc3nc4c(-c5nc[nH]n5)cccc4c4cnccc34)c(Cl)c2)CCO1 1772575575 FJEJSMRARKSNEQ-QHCPKHFHSA-N 501.978 5.164 5 1 KKBF CCCCNC[C@H](O)COc1cc(OCc2cccc(Cl)c2)c2c(=O)c3cccc(OC)c3oc2c1 1772577330 SNYMVBVMEZZCJI-FQEVSTJZSA-N 512.002 5.317 5 1 KKBF O=C(O[C@H]1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857577638 GKJRPEMFRSGOMK-RKXMUUKZSA-N 524.603 5.726 5 1 KKBF CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCc3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)n12 1857761923 ZBGPCCXBSSHESG-UHFFFAOYSA-N 540.605 5.880 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356505926 UMLDVSWNTGHKOL-PKDXBGGPSA-N 731.027 8.704 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccccc1 26488058 QYWRMIXNITVJOH-WJOKGBTCSA-N 584.673 6.435 5 1 KKBF Cc1cc(C)cc(-c2c(OCC[C@@H]3Cc4ccccc4CN3)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1 29478530 YOSJLGPAYYVVRF-OAQYLSRUSA-N 503.986 5.857 5 1 KKBF C[N+](C)(CCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 59717645 FXLAYBKTYWBPIT-UHFFFAOYSA-N 612.177 7.471 5 1 KKBF O=C(NCC1CCCCC1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82134465 JDFXSYAUFJUKFO-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148563 JKCCNFZDFDEIIZ-QZTJIDSGSA-N 527.547 6.333 5 1 KKBF CC(=O)OCCOCn1c2ccccc2c2c3c(c4c5ccccc5n(COCCOC(C)=O)c4c21)C(=O)N(Cc1ccccc1)C3=O 82191061 KHBRSEBZJQSXEZ-UHFFFAOYSA-N 647.684 5.773 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85561265 SNSJLBQXDCXZOQ-HKUTVFNDSA-O 863.235 13.801 5 1 KKBF endogenous,in-man COc1c(OC)c(OC)c2c3c1CCNc3c(-c1c3c4c(c(OC)c(OC)c(OC)c4c4ccccc14)CCN3)c1ccccc12 85977094 TUYPXXVZCTZZGP-UHFFFAOYSA-N 616.714 7.954 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(N)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165234214 TYQMOIOXSPFZDQ-UHFFFAOYSA-N 900.474 8.485 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359501 UNNYHGFSXOIDCD-LWGZQYCTSA-O 786.899 5.577 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284709 YLUSVJDFTAATNS-NRPKTXFZSA-N 600.884 8.970 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O 255288104 ZYYNEJWFGGVJQZ-BTHPXIEHSA-N 893.168 6.525 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)c1 587004397 WHYVNNOLZJPELF-FNORWQNLSA-N 546.337 6.536 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cccc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587138313 GYVSQGFCPZSJME-VWLOTQADSA-N 558.516 6.711 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587264272 KUTHJNUBPIMFNG-UHFFFAOYSA-N 552.455 5.252 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2ccc3ncccc3c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963041042 PCHLYARAXHGXDR-FIRIVFDPSA-N 607.569 6.771 5 1 KKBF C[C@]1(c2ccc(F)cc2Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212382 DLRBAANNLQJSHT-IEWVHIKDSA-N 692.450 6.634 5 1 KKBF COC(=O)c1cccc(-c2ccccc2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963231835 ZSIQEBNBQSWBCU-TWJUONSBSA-N 715.671 7.012 5 1 KKBF C[C@@]1(c2sc3c(c2OC(=O)c2cccc([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963670247 YVJQPBKHDKIYJD-QFMKXJMESA-N 853.935 6.995 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772581350 JJJDKSGSRIKWBV-VXNVPORPSA-N 841.767 7.347 5 1 KKBF CCn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(CC)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1 1772604380 VWDLUMTWTPNZTM-UHFFFAOYSA-N 532.604 6.108 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4cc(F)cc(F)c4)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1772622656 PFPXFCNYWHYMPU-UHFFFAOYSA-N 554.541 5.744 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@H](O)CC1(C)C 2356467866 HLVUXUXYJGWECZ-LOINMTIOSA-N 747.026 7.507 5 1 KKBF CCCn1c(CCNc2nc(-c3ccc(Cl)c([N+](=O)[O-])c3)cs2)nc2cc(Cl)c(Cl)cc21 15937199 GWPLJXRAKALFKS-UHFFFAOYSA-N 510.834 7.093 5 3 KKBF CN(CCCNC(=O)c1cccc2cc3ccc(F)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(F)cc3nc12 26471649 LYLXXYDJVVMHNB-UHFFFAOYSA-N 591.662 6.239 5 1 KKBF Cc1ccc(Cl)c2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6c(Cl)ccc(C)c6nc45)c3nc12 28765167 ALEZAUOSYNFYJW-UHFFFAOYSA-N 654.602 6.675 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O 100826290 RZEVGLVRLUDYEA-XNOONTPXSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1 100878722 LMIFPRVTIOZTJN-OYQUVCAXSA-N 584.885 9.759 5 1 KKBF O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105163425 BMKSWCDPNILKEC-UHFFFAOYSA-N 551.481 5.341 5 1 KKBF Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C 150536452 NZOKTKRQBONDFO-LDLOPFEMSA-N 936.601 10.623 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 163925090 QCLXDCVKYOLEMM-JGCGQSQUSA-N 715.896 6.284 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(Cl)cc1 165373959 AZXAYANTZWHYLK-UHFFFAOYSA-N 830.791 8.640 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](OP(=O)(O)O)CC1(C)C 169294849 JNVAOXRVXYBACB-WGCSEGTOSA-N 728.844 10.637 5 1 KKBF O[C@@H](C[C@H]1CCCCN1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 169337847 RUQOKFCHDQIVCV-BZNIZROVSA-N 511.198 8.191 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587055425 QLPAMTLMYWAJPF-OAHLLOKOSA-N 519.705 6.033 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587313615 CGJFDORGXHXXSV-JWTLGFJCSA-N 920.832 5.159 5 1 KKBF COc1cccc(-c2cc(C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)nc3c2oc2ccccc23)c1 587362327 HJCYERIMTGGERT-DHIFEGFHSA-N 584.584 7.309 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587608200 QAMYGRJRSKLLBM-IGKIAQTJSA-N 583.958 5.433 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccs3)c(-c3nc4ccccc4n3C(F)F)c2c1 587619514 IOKDYVZDNNULGI-UHFFFAOYSA-N 595.609 7.026 5 1 KKBF COC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587621190 PWXFMBRWHSBDJP-UHFFFAOYSA-N 541.557 5.187 5 1 KKBF Cc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587650539 NBUAFYLZUUILEO-UHFFFAOYSA-N 614.592 5.835 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587683041 SXHPPLCRDXGDCA-JYFWECSPSA-N 546.234 6.750 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1O 587747645 QYHKIPMJBXYZMY-QMTYFTJSSA-N 529.406 5.734 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C(=O)OC(C)(C)C)c3ccc([N+](=O)[O-])cc23)N1 587752607 SDWFJDAWFRWZHB-XUSGNXJCSA-N 504.356 5.858 5 1 KKBF C[C@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962472297 FHJUNJMTMZGPAE-NEEKEDPPSA-N 603.553 6.533 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1cc(OCCCN)ccc1-4 962636622 OHARYSKJMSXJAN-LKFBQMHSSA-N 762.954 8.679 5 1 KKBF CC1(C)COC(CCCC[C@@]2(c3cccc(F)c3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)OC1 963239316 PPWMQVVLULWZJS-ANPIQPAYSA-N 787.769 7.950 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12 1772641919 IEVSUBXTVWTMOW-FAIXQHPJSA-N 844.302 8.252 5 1 KKBF CC(=O)c1ccc(NC(=O)[C@@H](Cc2cc3ccccc3[nH]2)N(C(=O)c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1772651040 OGEWXNNBHJRAOW-SSEXGKCCSA-N 610.648 5.360 5 1 KKBF CCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)[C@@H](O)[C@H](O)[C@H]1O 2356706396 DMMPYMUPUPNYLD-ZKWIFHCDSA-N 805.150 10.767 5 1 KKBF COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211709 WFMRWEDEMUYZEG-GMAHTHKFSA-N 500.338 5.318 5 1 KKBF CC(C)=CCc1c2c(c3oc4oc5c6c(c(O)cc5c4c(=O)c3c1O)OC(C)(C)C=C6)C=CC(C)(C)O2 15206061 GSSXYBUOGUMBFR-UHFFFAOYSA-N 500.547 6.981 5 1 KKBF biogenic CCc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(F)c3[nH]c12 26491516 HNMZDGKLRKDGFQ-UHFFFAOYSA-N 597.687 6.553 5 1 KKBF CC(C)(c1ccc(OCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)c1ccc(OCCOc2ccc(C3(C(F)(F)F)N=N3)cc2)cc1 28862005 TVGKKPHCCWPNEK-UHFFFAOYSA-N 662.625 7.587 5 1 KKBF O=C(NCC1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 45338337 ARNPYBTYJIETML-BLHVWRTFSA-N 527.621 5.697 5 1 KKBF CCc1c(C)c2n(C)c1C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=c1[nH]c(c(CC)c1C)=C2 58627073 VIEXPEPYGOTUBM-UHFFFAOYSA-N 582.745 3.031 5 1 KKBF in-vitro COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105139271 SSCWSZOLGXPCLR-UHFFFAOYSA-N 635.165 6.706 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150621488 WRWPYJGLJSJEOK-VQKGBTERSA-N 716.780 6.174 5 1 KKBF CC(=O)Nc1cccc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NC3CCN(C)CC3)c([N+](=O)[O-])c2)c1 165285208 AHNHFNQKZFSWBV-UHFFFAOYSA-N 884.500 8.410 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c5c(c(OC)c4c(=O)c3c2O)OCO5)cc1OC 169352649 XBEXTEAEAPQHDV-FQEVSTJZSA-N 618.591 5.318 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1c1c2ccccc2c(Cl)c2ccccc12 254224227 OJIUQUHZHQMTDD-OGAWYMSISA-N 562.025 5.720 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 263595521 DQVGVYRSVYCJRR-PJGVOXCRSA-N 871.220 13.503 5 1 KKBF Cc1cc2[nH]c([C@H]([C@@H](C)OCc3ccccc3)N(C)C(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587201295 XGNFKTLDEUDTCJ-KCEHZKJRSA-N 576.653 7.307 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1sc(N3CCCCC3)nc1C)CC2=O 587494242 KGKBTRDLJQXZIU-MHZLTWQESA-N 542.057 6.571 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(C)(C)C(=O)O)cc3)c(CCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)c2c1 587621480 VTTFMBMWILWAGS-UHFFFAOYSA-N 802.950 8.728 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587724365 HIEDGYISGCIZGC-RKFFSXRUSA-N 509.734 6.705 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@]2(C1)N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185027 JZFUYBKPPHPSJU-MHSYPZLLSA-N 648.063 6.177 5 1 KKBF Cc1cccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963212431 DTPAKBLPLYKASM-YAYIQTBWSA-N 716.659 6.978 5 1 KKBF CC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccccc13)C21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215041 APSVUDYJKQKQKH-ZLOVERKZSA-N 770.799 6.502 5 1 KKBF CCCCC[C@@]1(c2ccnc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219667 HVQTUXUNHDTWFQ-JADSYQMUSA-N 687.105 7.341 5 1 KKBF Nc1c(S(=O)(=O)O)ccc2c1[C@@]1(c3ccccc3C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240690 RSTYNLXOBIHAPZ-BYUPDSDESA-N 778.708 5.134 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)(c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369252 WBWVKLYVXPXDGD-RKGUSQQBSA-N 724.688 8.724 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356490768 VJHXSZGYVIKVEU-TUDDMQBXSA-N 747.026 7.509 5 1 KKBF CC(C=CC=C(C)CC=C1[C@H](C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356699216 JVXFAGJSZZHFID-SCOATVDVSA-N 554.903 11.897 5 1 KKBF O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1 13817830 JOPXNGPVIWEQPF-UHFFFAOYSA-N 500.418 5.730 5 1 KKBF COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c(C)c2)cc1OC 26489240 PLOWSAWIMLWJTL-UHFFFAOYSA-N 581.669 5.779 5 1 KKBF N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 29320336 HRKYQBGXXFFONM-MCIHLOJYSA-N 668.628 7.265 5 1 KKBF O=C(NCCCCN1CCC(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 49626462 ZWPIVIQSJDXPMO-UHFFFAOYSA-N 535.044 5.890 5 1 KKBF CC1(C)C[C@@H]2CN(CCC(=O)Nc3ccc4cc5ccc(NC(=O)CCN6C[C@@H]7CC(C)(C)C[C@@](C)(C7)C6)cc5nc4c3)C[C@@](C)(C2)C1 49777972 SCWNDIPKIKGPJD-OSDINAPYSA-N 651.940 8.342 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560972 KTDIQEHBQAZITM-VKQJJNQHSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1 85925690 IVPWRMHMUUULLX-VRIJQTGVSA-N 554.903 11.801 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 95661765 SZCBXWMUOPQSOX-GTUMKXSKSA-N 600.884 8.970 5 1 KKBF in-vitro C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 96006042 CQIKWXUXPNUNDV-BUJWXGAPSA-N 871.220 13.964 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@H](CC)CC[C@@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105176358 DIEUOIAYFIXGAL-LEWJYISDSA-N 547.656 5.764 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198165 PCXLDCNMJDKGQU-DWEPYNOVSA-N 541.677 7.334 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@]2(C)O)C(C)(C)C[C@@H](O)C1 257405903 DJOWTWWHMWQATC-JMDHPPMLSA-N 602.900 8.713 5 1 KKBF endogenous,in-man C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(Br)cc([N+](=O)[O-])c7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586906914 GCLACBYIJDLCPO-QPYQMMEZSA-N 692.648 5.139 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1)C(C)C 586919610 GUMXBYLPJWUMQP-KTPZLMJESA-N 681.771 7.589 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@@]21Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587313609 CGJFDORGXHXXSV-DTERBNSASA-N 920.832 5.159 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@@H]3CCCCN3C)c3ccccc13)CC2=O 587472908 WRSAMGIGUVHMLL-KATKFWMUSA-N 679.555 7.206 5 1 KKBF COc1cc(Cc2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O 587628272 QJFWZMKBWGCMHA-UHFFFAOYSA-N 524.417 7.394 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2ccc(Cl)cc2)N1 587847980 VSGZDBDJYXXAAI-AMXDTQDGSA-N 507.812 6.925 5 1 KKBF O=C1c2ccccc2[C@@]2(c3c(F)cccc3C[C@@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963114272 SSPDDQBPXXBWLY-GFJKYASSSA-N 530.559 6.134 5 1 KKBF Nc1ccccc1[C@@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216924 CLVYXZSJBVCGLD-FKAPRUDGSA-N 664.549 5.857 5 1 KKBF Cc1cnc2[nH]cc([C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2c1 963221915 KBYOBCIHOMXZRV-NDOVKIIASA-N 649.616 5.917 5 1 KKBF CC[N+](C)(CC)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)C[N+](C)(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772626052 PNDOPDNJHUUPBA-VMPREFPWSA-O 698.942 6.130 5 1 KKBF COc1ccc(-c2c3c4cc(OCCCN5CCOCC5)c(OCCCN5CCOCC5)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 1857537176 LJHAARDFLLLWOG-UHFFFAOYSA-N 739.822 5.650 5 1 KKBF O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCCC=CCC1)C[C@@]31C[C@@H]3C=C[C@H]4CCC[N@+]43[C@@H]21 1857537214 IBAFYGHIZFSAFQ-PSJFHXMDSA-N 547.767 6.363 5 1 KKBF COc1cc2c(c(OC)c1OC)CCN(C)[C@H]2Cc1ccc(Oc2c(OC)c(OC)cc3c2cc2c4c(c(OC)c(OC)c(OC)c43)CCN2C)cc1 1857645394 CPALIYOTVLTOOJ-PMERELPUSA-N 724.851 7.618 5 1 KKBF CO[C@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](OC)CC2(C)C)C(C)(C)C1 2356706307 BEKXYCLKRAXDOV-UWXQCODUSA-N 596.940 11.856 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356706815 UHUTZRAVSUSRQE-KKNHIKDLSA-N 726.995 8.094 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 150384632 NCJYBWWRBAAWQA-AWSIMMLFSA-N 859.037 7.724 5 3 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3ccccc3OCC)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4154424 TYYDFXMZTXDKRI-VPUSJEBWSA-N 538.000 5.496 5 1 KKBF O=C1c2ccccc2[C@@](OCc2ccc(CO)cc2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66128788 GLUMFQWGVLXSJP-LJAQVGFWSA-N 514.965 5.814 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 86007175 ZAYHYNGKERKFHJ-PDVQUXBDSA-N 570.902 10.771 5 1 KKBF endogenous,in-man CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C 95661113 ORAKUVXRZWMARG-UWWOFJFXSA-N 552.887 11.433 5 1 KKBF in-vitro COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3ccccc3)c2cc1OC 105139277 GUPVRYMGRXKGDE-UHFFFAOYSA-N 586.693 5.745 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169331200 FILPLMRNGCCANH-BKHKNODHSA-N 798.886 6.258 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169718689 SQEOIKNCNRHYGE-CQTOTRCISA-N 607.755 5.507 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3[C@@H](ON([C@@H](C(N)=O)c4ccccc4)[C@H]3c3cc4ccccc4c4ccccc34)C2=O)cc1 195425284 APJOSNPABOIIJL-XFBWMNOSSA-N 557.606 5.075 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 238740428 CQIKWXUXPNUNDV-STINMADYSA-N 871.220 13.964 5 1 KKBF CN(C[C@](C)(CCN1CC[C@H]2[C@@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 253639064 VVBADJZHQGVACD-NKLKELLJSA-N 620.772 5.296 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c3C3=C7c8c9c%10c%11c%12c%13c%14c%15c(c-5c5c%16c%15c%15c%17c%18c%19c%20c%21c%22c(c(c8c8c%22c%22c%20c%18c%18c%15c%14c%11c%18c%22c%108)[C@@H]72)[C@@H]1[C@]%211CC=%19[C@]1([C@@H]1C[N+](C)(C)C[C@]451)[C@H]%16%17)[C@@H]%13[C@@H]6[C@]31C[N+](C)(C)C[C@@]9%121 253908020 WHAFRQRFFOYWQH-HAGDWVPVSA-N 867.023 11.804 5 1 KKBF O=C(O)c1cc2[nH]c(C(Cc3ccccc3Br)Cc3ccccc3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586976171 LVXMDRCCQJHVMX-UHFFFAOYSA-N 724.405 8.939 5 1 KKBF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3c2)cc1 587038951 VPUVLJYHJIDOGW-UHFFFAOYSA-N 554.609 7.478 5 1 KKBF CCCOc1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587054754 LTPJPFCFOWBUBX-LJQANCHMSA-N 509.788 5.803 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5c6ccccc6c6ccccc6c5[nH]4)c3n2)cnn1C 587130865 YQNINZNRTBNHKU-UHFFFAOYSA-N 533.586 7.186 5 1 KKBF COC(=O)[C@@H](c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)[C@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587363534 SUAUKCCOJOBVSQ-QDPGVEIFSA-N 556.571 5.991 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc([N+](=O)[O-])c(C)n3)c(=O)c3ccccc23)c(O)c1 587663578 LRACVYMHCSXYAG-FQEVSTJZSA-N 546.628 5.490 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)c(O)c1 587663745 OORJOXKZTIQNOI-UHFFFAOYSA-N 562.627 5.020 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587749544 ZGWZOLONMSGIJR-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)N(c3ccccc3)c3ccccc3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)N(c1ccccc1)c1ccccc1 653777853 KTWVLIPXUHPJMB-UHFFFAOYSA-N 998.870 12.289 5 1 KKBF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@]4(N[C@H](C(=O)Nc5ccc6[nH]c7ccccc7c(=O)c6c5)Cc5ccccc54)[C@@]32C)O[C@]12CC[C@@H](C)CO2 963024311 QWKRWPCBVDVFSZ-HVKFRDBFSA-N 770.027 8.447 5 1 KKBF COc1ccc(-c2nn(-c3ccccc3)c3c2[C@]2(c4ccccc4-3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963231837 ZTTUXYRIMBWPPP-IZSRLVMASA-N 827.806 8.603 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239298 OZWFLKLNCLXLGP-LWQYYNMXSA-N 794.751 7.635 5 1 KKBF CCCOc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Br 963240600 RFPJBTUPWQBZKU-BHBYDHKZSA-N 718.513 7.110 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356821603 GCXBXWWEWBJRPU-YCOLFDFNSA-N 771.059 11.948 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158658342 WLODZZFVZOPJFO-COCZKOEFSA-N 788.946 7.174 5 3 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 775118 QVBGJWNHTSWSJM-UHFFFAOYSA-N 537.500 5.020 5 1 KKBF CN(C)C(=O)c1ccc(CC[C@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1 27324004 PBZQLPZWMGBOKG-XMMPIXPASA-N 533.606 5.039 5 1 KKBF COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccncc1 28524062 GSINFWLTXWGLOB-UHFFFAOYSA-N 520.615 5.609 5 1 KKBF COc1ccc(-c2nn(-c3ccccc3)cc2C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1 43552732 JXEWEUGRPUBAAB-UHFFFAOYSA-N 584.592 7.507 5 1 KKBF CN1C(=O)[C@@H]2C[C@]3(CN2C(=O)c2cc([N+](=O)[O-])ccc21)O[C@@H](COCc1ccccc1)[C@H](OCc1ccccc1)[C@H]3OCc1ccccc1 72126843 ZBGJXQFCLYIPNY-AJHZCQRESA-N 663.727 5.311 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174638 MLCMNQNLIVTZKF-ROUUACIJSA-N 501.612 6.333 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O 85930295 VDFVQEJGOSCZNZ-XAJUMKFLSA-N 570.902 10.793 5 1 KKBF endogenous,in-man C[n+]1cc(-c2ccco2)cc(-c2c3nc(c(-c4cc(-c5ccco5)c[n+](C)c4)c4ccc([nH]4)c(-c4cc(-c5ccco5)c[n+](C)c4)c4ccc([nH]4)c(-c4cc(-c5ccco5)c[n+](C)c4)c4nc2C=C4)C=C3)c1 150538176 WNSKKGOQECBVGX-UHFFFAOYSA-N 943.080 11.662 5 1 KKBF COc1c(OCCCCN2CCN(C)CC2)cc2oc3cc(OCCCCN4CCN(C)CC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206911658 NFLDDDWLLVXVSN-UHFFFAOYSA-N 718.980 6.491 5 1 KKBF CCCCCCn1c(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(c-2n3)c1=O)[C@@H](CCC(=O)OCCC)[C@@H]6C)c(C)c5[C@H](C)OCCC)[C@H](C)[C@H]4CC 253930070 WNLSGEKQWFWBKZ-WCPSOOFISA-N 752.013 9.982 5 1 KKBF CC1=CC[C@@H](C/C=C(\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C 255226116 LIHZLILGNBEUKA-FXPOHQOXSA-N 867.265 11.251 5 1 KKBF COCCOCCOCCN1C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@H]5%17)[C@@H]68 299812947 RUVYRIQIZSSHIP-OHICPMDUSA-N 915.963 14.302 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 586922005 HLFDQWLNKJMIIV-JGCGQSQUSA-N 654.660 7.493 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1OC 587239519 QYMUDGQNNBSFBI-UHFFFAOYSA-N 554.534 6.655 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587262835 IGRNAIVFGUODOW-HNNXBMFYSA-N 609.547 6.104 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587573788 DBEHXXPHLGBWJS-IGKIAQTJSA-N 547.564 5.060 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c(OC)c1 587574348 FMUIHASRVYJAPF-LEAFIULHSA-N 543.484 5.591 5 1 KKBF CCc1c(-c2ccc(Cl)c(Br)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618680 PSFOAZZSGCNSGC-UHFFFAOYSA-N 564.845 6.531 5 1 KKBF COc1ccc([N+](=O)[O-])cc1O[C@H](C)[C@]1(C)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475003 NINJWOVINUPKJE-HDVVPXCJSA-N 609.635 5.942 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682249 VVGFULRLHSLLBY-LJAQVGFWSA-N 610.560 7.137 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(SCc2ccco2)c([N+](=O)[O-])c1 962999317 WCEMAQNGUQEAME-HKBQPEDESA-N 607.084 6.898 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@](c2ccc(F)cc2)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076872 NJJCHJFQDOTNKQ-KAFYBFJGSA-N 800.732 8.982 5 1 KKBF COc1ccc(C(=O)[C@@H]2C(=O)c3ccccc3[C@@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963221923 KBZBPJKQSBWBBC-HQPIUGMVSA-N 755.692 6.417 5 1 KKBF COc1ccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Br 963229297 UGRUARDQNHXEPC-UBOZLPQGSA-N 704.486 6.504 5 1 KKBF Cc1cccnc1[C@@]1(c2ccc([N+](=O)[O-])cc2)c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963916658 UKZWEHCHPPUHPD-GDLZYMKVSA-N 556.026 5.732 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857554594 QWRNRWKWDONTIL-PTDGJBAJSA-N 635.084 5.231 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356620732 DCWLOCNJVDYFMA-DJXSWFIMSA-N 568.886 10.788 5 1 KKBF COC(=O)C=CC=C[C@@H]1[C@H](C(C)=CCOC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=C[C@@H]2[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CC[C@H](C)[C@H]12 2356812867 SCAUWGVIPCQQOB-XELJYTHQSA-N 658.704 6.972 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCC(C)C)cc1OCc1ccccc1 2484610 JCOYWTVIEMJATR-UHFFFAOYSA-N 535.984 6.544 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055713 WRUOCCLYSNWLOL-RBBKRZOGSA-N 549.208 6.072 5 1 KKBF COc1ccc(CN(C)CCc2ccccc2NC(=O)c2cccc3c(=O)c4cccc(OC)c4[nH]c23)cc1OC 26479937 JNCBZRYFHPALCW-UHFFFAOYSA-N 551.643 5.634 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135957 TYECAPOVOQNNMT-UHFFFAOYSA-N 516.001 6.368 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149011 SEPQUFOBBQSVHD-RBUKOAKNSA-N 508.022 6.011 5 1 KKBF COc1ccc(C2=Cc3nc2c(-c2ccccc2)c2ccc([nH]2)c(-c2ccccc2)c2nc(c(-c4ccccc4)c4ccc([nH]4)c3-c3ccccc3)C=C2)cc1 82191494 WYVYHKKJFQHISQ-UHFFFAOYSA-N 720.876 12.751 5 1 KKBF COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5cc6oc(C)cc(=O)c6c(O)c5c4OC)c2c1)O[C@@](C)(O)CC3=O 85550327 AMDZXTMMLFPGSD-JGCGQSQUSA-N 588.565 5.194 5 1 KKBF endogenous,in-man CCCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1 103169396 GJNCCIYTXLBJDU-WWNGRIQCSA-N 532.574 5.775 5 1 KKBF Cc1ccc(N(C(=O)c2nnsc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1F 103220659 NLTICVZZRXZESV-HSZRJFAPSA-N 511.579 5.039 5 1 KKBF COc1ccc(CCNc2ncc(-c3ncc(-c4ccc(OC)cc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191470 SITGWRFHOHASHM-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF COCCOc1cccc(-c2c3nc(c(-c4cccc(OCCOC)c4)c4ccc([nH]4)c(-c4cccc(OCCOC)c4)c4nc(c(-c5cccc(OCCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1 150551357 VXORSVYSLBQLNZ-UHFFFAOYSA-N 911.068 11.424 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2)cc1OC 150571915 XIIWMUVNEJCNLY-VWLOTQADSA-N 632.054 7.913 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150621482 WRWPYJGLJSJEOK-RMUZACSGSA-N 716.780 6.174 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc(F)cc3)cc2[N+](=O)[O-])CC1 165229261 YAGUDAARBDRLDQ-UHFFFAOYSA-N 845.438 8.590 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](OP(=O)(O)O)CC1(C)C 169352245 JNVAOXRVXYBACB-QFWMQKQBSA-N 728.844 10.637 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 238767338 LABSVFNKVUCFGT-VNZMSGEBSA-N 608.783 7.857 5 1 KKBF CC[C@@H]1C[N@@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299839908 TYILJYSZTFNDDP-NJAVQCTHSA-N 845.057 8.508 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055471 KHTVQVUPOJHDFS-JWQCQUIFSA-N 555.849 7.703 5 1 KKBF O=C(O)c1cc2[nH]c(C(F)(Br)Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587087428 QITXCNAMISJAJF-UHFFFAOYSA-N 562.145 5.715 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)c1ccccn1 587611211 FVDASVFYDUEFCH-BHBYDHKZSA-N 549.564 6.147 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 587615569 YONFSMBRAQGDHJ-JYFHCDHNSA-N 505.935 6.808 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCN3CC=C(n4c(O)nc5ccccc54)CC3)c2c1 587621118 PGXZKBFSGOYCKY-UHFFFAOYSA-N 682.734 6.536 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2csc(-c3ccsc3)n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222574 LBUPXJUBAFMELI-AHKZPQOWSA-N 670.681 6.743 5 1 KKBF Cc1ccccc1[C@]1(c2c[nH]c(C(=O)NCc3ccco3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234036 LMASPLRSZGEBFH-OFGIETDASA-N 783.750 6.920 5 1 KKBF CCCN1[C@@H](C)Cc2ccccc2C12C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 963235667 XCRIXACTRLZSJK-SPCQOBBISA-N 627.997 6.590 5 1 KKBF CC(C)CC[C@]1(c2ncco2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241491 UOJGUPFOISGHQY-OOOSNSGVSA-N 642.621 6.137 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C 2356668921 GYZWNQLEQAGWGD-UWXQCODUSA-N 568.886 10.547 5 1 KKBF CCOC(=O)c1cc(-c2ccc(N3C(c4ccsc4)=Cc4ccccc4[C@@H]3CC(C)=O)cc2)cc([N+](=O)[O-])c1 96020770 XDQONDWZFBMJRN-PMERELPUSA-N 538.625 7.539 5 3 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cc(N3CCC(C(=O)O)CC3)c(C(F)(F)F)cc2[N+](=O)[O-])CC1 27865776 ANYKDPNHOVOJQN-BNIKKZEQSA-N 598.663 5.041 5 1 KKBF Oc1ccccc1-c1c2nc(c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3ccc([nH]3)c(-c3ccccc3O)c3nc1C=C3)C=C2 29224364 OPSXEUJUZSPZJT-UHFFFAOYSA-N 678.748 10.146 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398393 CQMHPRSNJHHVCH-UIOOFZCWSA-N 564.708 7.615 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 40164437 KBPHJBAIARWVSC-UORAPRAVSA-N 568.886 10.403 5 1 KKBF endogenous,in-man CC(C)C[C@@H](NC(=O)c1ccc(-c2cc(=O)c3cc([N+](=O)[O-])c(N[C@@H](C)C4CCCCC4)cc3o2)cc1)C(N)=O 72111247 OYKRHXHJPJWNMX-MHECFPHRSA-N 548.640 5.379 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 72118926 ADNFGSAOZGWBEK-SANMLTNESA-N 531.582 6.259 5 1 KKBF COc1cccc(Cn2ccc3cc(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O 72123535 WTKNOOAQLDKHHE-UHFFFAOYSA-N 646.622 7.442 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3nc4ccccc4s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105198651 CBUDHMUWMMMOFD-UHFFFAOYSA-N 527.606 6.025 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2csc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)n2)cc1[N+](=O)[O-] 169709944 QJVNJCPKZBCJKQ-AREMUKBSSA-N 843.051 7.119 5 1 KKBF COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195445238 YEMGKJCZJHUNIB-ZUMUWJRRSA-N 720.743 6.005 5 1 KKBF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc12 587039490 YCKQNZFZVCKGIJ-AWEZNQCLSA-N 593.621 5.593 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587226476 TYXVLOCHXIVVNJ-QHCPKHFHSA-N 543.580 6.785 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587342483 NUIKODLAMUMPEO-OFSOJUDTSA-N 527.504 5.919 5 1 KKBF O=C1C[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587539373 VWKDCOLUNXXDAP-JOCHJYFZSA-N 533.587 6.849 5 1 KKBF CC(=O)CSc1nc(SC[C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)nc2c1sc1nc3ccccc3n12 961775044 IAINDNPBRVIMQZ-XIFFEERXSA-N 660.891 7.332 5 1 KKBF COc1cc(OCc2ccccc2)ccc1[C@]1(C)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963025790 REQLIPMPIVAGEJ-HCJVMEMPSA-N 595.699 6.685 5 1 KKBF CCOC(=O)CCCC[C@]1(c2cccc(CN3CCC3)c2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963031238 WSDSUFAXLOKGBM-LOGWAFOFSA-N 642.800 6.407 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1 963179492 LVZHLAISAGCBKU-JIPXPUAJSA-N 570.955 5.711 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772805 AEVWCYQTHJXIHQ-HKBQPEDESA-N 717.516 6.634 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc3ccccc3c1)C2 1772632130 PQFGWRPKZALKDT-XESKQMICSA-N 566.762 6.434 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O 25990680 LTLNVCKEGZFTEG-UHFFFAOYSA-N 617.618 5.379 5 1 KKBF CO[C@@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1OC 26283225 HDNZNYXLRFEGAS-KKLWWLSJSA-N 580.814 5.082 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4cc(Br)ccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 71405044 CQYJVNTVNKLEET-KAYWLYCHSA-N 568.420 5.323 5 1 KKBF C[C@H]1C=C(CCCCCCCCCCCC[C@@H](O)[C@H]2CC[C@H]([C@H](O)CCCCCCCCCNc3ccc([N+](=O)[O-])c4nonc34)O2)C(=O)O1 72149364 QMSIDSPLDNBZPU-RXFHZEGLSA-N 700.918 8.486 5 1 KKBF C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c([N+](C)(C)C)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95540054 KHUDTSFSTYEACZ-UHFFFAOYSA-N 771.070 10.443 5 1 KKBF O=C(NN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103205184 KOPQALNTXOWKLY-FQWZWQHVSA-N 552.568 6.130 5 1 KKBF C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@H]1C2(C)C 105175984 UXIIDBLEEYAKKC-BTECGJQVSA-N 553.585 6.483 5 1 KKBF CCC/C=C\CCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC/C=C\CCC 150561804 JTTIOBYCKZYCLW-YHXTXCGESA-O 787.137 12.356 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NCc3ccco3)c2cc1OC 163911654 KNMPETPRXFRFOA-UHFFFAOYSA-N 656.784 7.008 5 1 KKBF CC1=C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](OC(=O)CCC(=O)O)CC1(C)C 169354253 LTPLHBXCAPCQEY-QHOLGXACSA-N 769.032 11.235 5 1 KKBF O[C@H]1CC[C@@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%18)c%14c%19c%22c%15c%18c%23c5c(c68)c%18c%11c%12c%14%15)[C@]%215CC[C@H](O)C[C@]45[C@H]2[C@H]%17%20)[C@]3(C1)C(=C9C7)[C@@H]%16[C@@H]%10%13 169367769 LSJSESLTYNKSAE-BLVZLOOVSA-N 872.938 14.166 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253690701 NHSFCICSTMONGY-UXZLHYHTSA-N 821.109 8.680 5 1 KKBF O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c4ccccc4cc4ccccc14)[C@@H]23)c1ccc(Cl)cc1 299835104 KLMHCAKPDNUCFZ-TUHVWFNXSA-N 551.174 8.374 5 1 KKBF COc1ccc2nc3c(C(=O)O)cc4ccn(CCN5CCC(C6CCN(CC[n+]7ccc8cc(C(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377803805 GQLHOHSMJKCVLW-UHFFFAOYSA-O 805.956 7.956 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12 587038056 PVMMCCGZIMIRQC-UHFFFAOYSA-N 591.596 8.170 5 1 KKBF CC(C)Oc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Br 587118557 OUWRPJPETCGPMY-UHFFFAOYSA-N 524.297 5.951 5 1 KKBF O=C(NC1(c2nc3c4cccnc4c4ncccc4c3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587237682 LMNSNCVFCSTFGH-UHFFFAOYSA-N 597.675 6.710 5 1 KKBF NC(=O)Nc1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587241715 GOXUHDAWISKWAB-UHFFFAOYSA-N 506.474 5.003 5 1 KKBF O=C(O)CC[C@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352246 MFVCBNJKWJMIJP-ZFEZZJPFSA-N 530.551 7.548 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587577078 QXFMYCJYXOIWLV-RPLLCQBOSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3)c(-c3nc4ccccc4[nH]3)c2c1 587617729 JNOMIFQTUFBINZ-UHFFFAOYSA-N 574.018 6.749 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3Cl)c2c1 587621188 PVGGVEMTYPGLLU-UHFFFAOYSA-N 586.428 7.665 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2cc(Br)c(F)cc21 587692348 KILFLOMQGCDUMT-OZAJXLCCSA-N 533.781 5.763 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cccc1[N+](=O)[O-] 587748997 ZJLDISWIWPVYJL-SXBQZSJRSA-N 512.379 5.855 5 1 KKBF COc1ccc([C@@]2(CSc3nnc4n3CCCN4C(=O)c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962573246 NCYZHNFGXDEKDA-PPGPUPIYSA-N 644.754 5.175 5 1 KKBF COc1ccc2c(c1OC)[C@@](CCCC1OCC(C)(C)CO1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683376 XRLVCPXDAYKQIT-MGBGTMOVSA-N 642.671 7.142 5 1 KKBF CCOC(=O)CC[C@@]1(c2cc(OC)cc(OC)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213060 GAFMPEBGADJOMS-VHRGECNRSA-N 741.706 6.073 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(O)c(Cl)c2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231839 ZUHUXMIQMQTDNC-CUNXSJBXSA-N 666.426 6.571 5 1 KKBF Nn1c(-c2ccc(Br)cc2)nc2c(-c3ccc(Br)cc3)nc3ccc(Cl)cc3c2c1=O 1857744723 KCDJMBATAIZCTJ-UHFFFAOYSA-N 556.645 6.171 5 1 KKBF CC(=O)NCCCCCCCCCC[C@@H](COC(=O)c1ccc(C)cc1C(=O)OC[C@@H](CCCCCCCCCCNC(C)=O)[N+](=O)[O-])[N+](=O)[O-] 2356859646 BMUCPSUAIRUHMV-JHOUSYSJSA-N 720.905 6.893 5 1 KKBF O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl 66139867 LVYXSKJGKIYYTN-UHFFFAOYSA-N 526.833 6.065 5 3 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC 2481359 RVXNCLRALHEIQK-UHFFFAOYSA-N 523.929 5.396 5 1 KKBF O=C(NCCc1ccccc1F)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211557 KZMQJZAZLXTFKS-GGAORHGYSA-N 502.329 5.491 5 1 KKBF COc1cc2c(ccc3c4ccc(OC)c(OC)c4c[n+](C)c23)c(-c2ccc(-c3ccccc3)cc2)c1OC 68244659 LZNXLCWUWJBLND-UHFFFAOYSA-N 516.617 7.339 5 1 KKBF CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1 84422561 OFQJHBJQVMZGHX-ULIFNZDWSA-N 522.645 7.483 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 95619564 QWVMSYBGKWZIIE-JCUBBACMSA-N 552.887 11.673 5 1 KKBF endogenous,in-man CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c(S(=O)(=O)Nc4cccc([N+](=O)[O-])c4)cccc23)cc1OC(C)=O 98085031 YIROMWHLQRCSFL-FYWRMAATSA-N 589.582 5.051 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104961010 FKGXXTBVCWCEHO-QHCPKHFHSA-N 538.695 5.447 5 1 KKBF CC1CCN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)CC1 105190949 KDAHLHZBTILIKC-UHFFFAOYSA-N 526.449 7.385 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1 150549048 ICRGOSHVMLLJOQ-ZWHQLJQGSA-N 696.980 8.788 5 1 KKBF COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 169356902 DUFFMFJEPLNQJS-SHTGVZGESA-N 732.779 5.874 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 169356937 RSNPRYCRSBOTQC-HNVNSQIHSA-N 732.779 5.874 5 1 KKBF CCNC(=O)[C@@H]1C(CC)=NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169716169 GZYMKAZAURLMJX-LQFQNGICSA-N 694.877 5.113 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3cc([N+](=O)[O-])c(C)cc3[nH]2)cc1 586962095 BIXNXENSPZBISU-NRFANRHFSA-N 500.621 6.066 5 1 KKBF O=[N+]([O-])c1cc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c2cc1[N+](=O)[O-] 586975631 GRAORCWJKZRQEQ-UHFFFAOYSA-N 560.202 6.473 5 1 KKBF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587057487 XPIASMSOQBILMX-HNNXBMFYSA-N 501.373 7.898 5 1 KKBF O=C(N[C@@H](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167569 VVZQOQTVBLICID-PMERELPUSA-N 579.635 7.621 5 1 KKBF Nc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cn1 587171862 BTAQEJDWPXQLAR-UHFFFAOYSA-N 696.718 6.973 5 1 KKBF COc1cccc(-c2cc(-c3cccc(NC(=O)c4cccc([N+](=O)[O-])c4C)c3)nc3c2oc2ccccc23)c1 587363543 TWKJKJUHFJLJQN-UHFFFAOYSA-N 529.552 7.793 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587678951 DMMXLCRIYVNGOU-QZTNRIJFSA-N 513.578 5.175 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717921 XWHVUAFBVMDILV-YTEVENLXSA-N 525.296 6.931 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C/C/C=C/C/C=C\CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933169 XRKOURBHCPRURX-CZCAIYSUSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1c2ccccc2nc2ccccc12 962994802 OCPYKAYTGPOXAW-XIFFEERXSA-N 551.042 6.806 5 1 KKBF Cc1c([C@]2(c3ccccc3)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)oc2ccc([N+](=O)[O-])cc12 963030829 VHNSIJRKLGKCDA-MYVCOICNSA-N 606.034 7.228 5 1 KKBF C[C@@]1(c2ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c2)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092562 VOJGSLJPFNWQEM-ZSFNYQMMSA-N 681.188 9.607 5 1 KKBF COC(=O)[C@@]1(CC(=O)c2ccc(C)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236566 MQEGIBIVEUJQCW-CZZIKKGSSA-N 695.637 5.419 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)N[C@H](C)Cc2c(OC)ccc(OC)c21)[C@@H](CCC(=O)OC)[C@@H]3C 963630140 BXQZNUPNDRRUQW-FPRVWWKHSA-N 725.934 9.107 5 1 KKBF O=C(NS(=O)(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1-c1ccc([N+](=O)[O-])cc1)c1cccs1 1857770649 OPSFXWBULUQIAH-UHFFFAOYSA-N 530.587 5.295 5 1 KKBF CNC[C@@H]1C[C@@H]2C[C@]3(O)[C@H](O[C@@H]2[C@H](C2(c4ccc(O)cc4)CCC4(CCCC4)CC2)[C@@H]1O)[C@@H](C(=O)Oc1c(CO)[nH]c2ccc4cc5ccccc5cc4c12)O[C@@]3(O)CO 2356775412 LEFOSBAADPZHJO-BNOXGRTQSA-N 820.980 5.451 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 772279 NZZNEKOHOPCVJI-PIPMEXSNSA-N 549.411 5.119 5 1 KKBF Cc1cccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c1 27110201 SKRABOQNJBQZPB-KNTRCKAVSA-N 585.616 7.227 5 1 KKBF O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2 27440970 BYZNVDZRIPNYSS-HHHXNRCGSA-N 521.485 5.170 5 1 KKBF CSc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 27752748 TXUSMUFYBFYEOX-DFGWZGOOSA-N 502.589 5.411 5 1 KKBF Cc1oc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 82174485 QLEMYAQSKIVZJU-UHFFFAOYSA-N 507.506 6.023 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 95099543 ZVKXPPXCNUMUOR-ZALSPFDTSA-N 600.884 8.718 5 1 KKBF biogenic,in-vitro O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2 95537355 SECUQCUBHXCQEA-UHFFFAOYSA-N 728.800 6.458 5 1 KKBF CCOCCN(CCOCC)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 105176328 VDUBEJXARIJJDQ-UHFFFAOYSA-N 561.561 5.198 5 1 KKBF CC(=O)c1ccc(N2CCN(CCCCN3C(=O)[C@H]4[C@H](C3=O)[C@@]3(c5ccccc5)C(=O)[C@@]4(c4ccccc4)c4c3c3ccccc3c3ccccc43)CC2)cc1 150558565 NADOEALZDPMNAQ-LIJNUWLQSA-N 737.900 7.568 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(C(N)=O)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165352100 RGKNXUCNKDRFLS-UHFFFAOYSA-N 887.460 6.860 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@H]1CC[C@@](C(=O)OC3C[C@@H]4CC[C@@H](C3)[N+]4(C)CC)(c3ccccc3)c3ccccc31)C2 169355021 LIIILPIXOYWUHW-XAMWASHPSA-N 600.844 6.256 5 1 KKBF CC(C)CC[C@H](C)OC(=O)[C@@H](CCC(=O)N[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O[C@H](C)CCC(C)C)NC(=O)OCc1ccccc1 169371765 SWCZPLSYIQCKHS-QGBBYCRPSA-N 803.932 6.007 5 1 KKBF Nc1ncc(Oc2cc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC5(CCN(C(CF)CF)CC5)C4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1Cl 198227861 STTDLZPKVMCKSC-UHFFFAOYSA-N 997.994 8.778 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586951998 GIMHNFLTGKUSAL-UMSFTDKQSA-N 640.725 6.218 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1 587055424 QLPAMTLMYWAJPF-HNNXBMFYSA-N 519.705 6.033 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587180884 PFNXZDLGZTZETQ-HNNXBMFYSA-N 928.428 7.283 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 587198127 UIKKACGCLUDVQG-UHFFFAOYSA-N 547.618 7.712 5 1 KKBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587263950 INIDYRPXLXNBPU-GIPWTMENSA-N 562.436 5.324 5 1 KKBF C[C@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587322076 FZNANKQYDMJCOY-DYESRHJHSA-N 527.719 5.595 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc([N+](=O)[O-])c21 587342902 QJKQJZOLWYXBPM-CUBQBAPOSA-N 526.432 5.195 5 1 KKBF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587531942 KANVOZMJRKCTPH-DEOSSOPVSA-N 543.981 5.610 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587573791 DBEHXXPHLGBWJS-SQHAQQRYSA-N 547.564 5.060 5 1 KKBF CCOC(=O)c1c(C[C@H](O)/C=C/c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587646022 QKWNMCVIAPRCOY-LKVFMFGUSA-N 565.601 7.101 5 1 KKBF O=C(O)c1cc(NC(=S)n2ncc3ccc(Cl)cc3c2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587655162 UTHOWXNISRBMSC-UHFFFAOYSA-N 569.982 5.577 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])c1 587745583 HWZDUDWZFFATDA-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF CCSc1ccc([N+](=O)[O-])cc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683089 YXFWZLXTAWLBRW-VWLOTQADSA-N 546.567 6.531 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(Br)cnn2Cc2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242282 XVLIMJIOJSKTQR-IZEXYCQBSA-N 774.968 7.219 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCCCc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772656630 MNRFQAFIAGOPII-UHFFFAOYSA-N 688.806 7.615 5 1 KKBF COc1cc([N+](=O)[O-])c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1857652554 NDGAADZASOXUEU-KYJUHHDHSA-N 667.759 7.071 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356479786 DJOWTWWHMWQATC-HVMGOHEFSA-N 602.900 8.713 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 4075552 JXYUNFKIBUHMFV-ISKFKSNPSA-N 562.932 5.621 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4320578 YSQLKBNLAQXYHZ-UHFFFAOYSA-N 565.554 5.453 5 1 KKBF CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccccc1[N+](=O)[O-] 26987023 BJMDATBISJMPBM-WTWMYVDVSA-N 654.855 5.337 5 1 KKBF CCCCCC(=O)CCCCCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC 28231889 HIIKQTFNFSAFPI-SANMLTNESA-O 524.700 5.908 5 1 KKBF C[C@@H](Nc1cc2oc(-c3ccc(C(=O)N[C@@H](Cc4ccccc4)C(N)=O)cc3)cc(=O)c2cc1[N+](=O)[O-])C1CCCCC1 72111248 OIOCBKSLAOGAQC-HRFSGMKKSA-N 582.657 5.575 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc([N+](=O)[O-])cc1 82150115 UVZNANDIZLNERZ-UHFFFAOYSA-N 527.581 5.343 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@]23O[C@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@@H](O)C1 85926030 LMIFPRVTIOZTJN-NFQUAUMOSA-N 584.885 9.759 5 1 KKBF in-man O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccccc3)CC2)c(C(=O)c2ccccc2)c1 95542157 MLAAUWCHQDQDLV-JRILOACGSA-N 745.836 8.235 5 1 KKBF CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H]([N+]5(C)CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 95562103 OIOVNLJLQWBTMZ-BOVZQSQBSA-N 502.784 5.025 5 1 KKBF CCN(CC)C1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165382637 RCRBNQFJQSXLFX-UHFFFAOYSA-N 918.001 10.663 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3cc4c(cc3Br)OCO4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586998381 IMIPOMPWNBFOPV-LZCJLJQNSA-N 597.377 6.507 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc([N+](=O)[O-])c1 587136752 LVAFNSJRPFIARZ-UHFFFAOYSA-N 578.648 6.252 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccc(C(F)(F)F)cc3I)[nH]c12 587179575 YCWHJJRMSPAAPI-UHFFFAOYSA-N 512.023 5.524 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587606342 HCTWKKNLGWZGBD-NAKRPHOHSA-N 563.540 5.088 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(CC(=O)CCC(=O)O)c2c1 587617842 KRUOATBPKFYURC-UHFFFAOYSA-N 571.995 5.182 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)NC3CCCCCCC3)c2c1 587620896 JBTMZDSMRJKMMG-UHFFFAOYSA-N 514.604 5.037 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587682354 LKFSDBLLFZOJFN-QUPAAXDPSA-N 794.178 7.067 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCc1ccccc1 587743672 BECCRIZMLVGDIJ-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587752109 QHFJKOIBNBPWFC-PVPMGCCUSA-N 573.415 5.964 5 1 KKBF COc1ccc2c(c1)CCC=C2Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587935861 VSZLLDWRCINBRP-UHFFFAOYSA-N 544.563 6.426 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@]2(C1)N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963173990 AFWHMQZIGZZKGP-BVKGVVEOSA-N 648.063 6.177 5 1 KKBF Cc1cccc([C@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228525 SPTXTMJIXMTCPN-SCAVLVJOSA-N 706.107 7.723 5 1 KKBF CN(C)C[C@](C)(c1ccccc1)[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231791 YVEFKBJSUTVBDZ-KWXIQPERSA-N 666.687 6.030 5 1 KKBF CCCCCOc1ccc([C@@]2(CCCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963233676 KFJGAPWUDHUJMU-BIMBCEMMSA-N 795.842 8.707 5 1 KKBF COc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc([N+](=O)[O-])cc4)ccc2n3CCCN(C)C)cc1 1857533685 DGTJGSQTKJBRAZ-UHFFFAOYSA-N 508.622 6.942 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCN(C)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529123 AZMYTHBVRWQUGM-JQMWFGOGSA-N 546.711 6.169 5 1 KKBF C[N+](C)(C)[C@@H]1CCC[C@H]1O[P@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 29134460 XHDNROSBCNATKW-TYUNYHFFSA-O 510.720 7.641 5 1 KKBF NC(=O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 72176204 XYTYOJCADXAWNH-UHFFFAOYSA-N 586.573 7.539 5 1 KKBF COc1cc(C[C@H]2CCCC[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC 82149023 XRIPWOSGXFVJPA-SJKOYZFVSA-N 602.232 6.004 5 1 KKBF CCN(CC)C(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3c4c5c(cc23)CCCN5CCC4)s1 95561832 CCIQKCHEADXGIU-UHFFFAOYSA-N 516.756 5.947 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC2CCCC2)cc1OCc1ccccc1 104322468 DTHZWKLGJSJKSR-UHFFFAOYSA-N 547.995 6.830 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105176217 CJFOSOTUWKWPNY-SAVREHANSA-N 529.597 5.193 5 1 KKBF CC(C)(C)OC(=O)Nc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165187483 HKFCYDZGXFVGJZ-UHFFFAOYSA-N 911.478 9.334 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc([124I])c1 169369225 FASPTDZVQZUADX-GLWBIELNSA-N 926.855 6.477 5 1 KKBF COCCOCCOC[C@@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@H]%138)[C@@]73C[N+]1(C)C 299811766 PPWDJZIJJBUFKQ-VLMOCJAPSA-N 930.998 14.445 5 1 KKBF COc1ccc(C2=NN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 299868028 ZGEJFPYYZGSJMI-XMMPIXPASA-N 609.657 5.353 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccsc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183120 MRDMZRJKFOWUTI-UQTALBOSSA-O 508.704 5.040 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010956 PATJKTSBGVFEKN-STWVUXQISA-N 540.401 5.754 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3nnc(-c4ccc(Cl)cc4)o3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587075084 CDSPFLSIGBPPQQ-UHFFFAOYSA-N 578.968 6.334 5 1 KKBF Clc1ccc(/C=C2/CCc3c2nc2ccccc2c3-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 587077329 RPQDADQUVJMUFA-CYVLTUHYSA-N 510.000 8.015 5 1 KKBF Cc1ccc(N(C)C(=O)OC(C)(C)C)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587195925 OONGKCKPXZKXSY-UHFFFAOYSA-N 591.620 7.192 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587224325 RNXXXHFBHLYEGA-MGBGTMOVSA-N 547.618 7.287 5 1 KKBF O=C1C[C@@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587502061 DSNPTDWSEGXGAD-QHCPKHFHSA-N 555.368 6.364 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750553 IREFTGMTFKGSSY-ADKRDUOOSA-N 567.455 7.420 5 1 KKBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c3cccnc3c3ncccc3c2[nH]1 587787845 PKSAQJZFXOTJSP-UHFFFAOYSA-N 522.517 5.633 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccc(Cl)cc3Cl)CCCC2)c2cc(Cl)ccc21 653817022 VMGAWAGBUUDCJA-XRKRLSELSA-N 568.952 7.254 5 1 KKBF C=Cc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(=O)[C@H]5C(=O)OC)C(CCC(=O)O)=C4C)c(C)c3C=C 685933357 FNZFSFLDKUIFNE-HKBQPEDESA-N 588.664 6.783 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc2c(c1)OC1=C(Cl)[C@]3(c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c3ccccc3C1=N2 962642637 UVBONYCDTCFGGQ-RBBQXQBVSA-N 561.041 6.563 5 1 KKBF O=C(c1ccccc1Oc1ccc([C@@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1[N+](=O)[O-])N1CCCC1 962732153 XLTDUGABTKNVRX-BWKNWUBXSA-N 539.510 5.358 5 1 KKBF COC(=O)c1nc(C)sc1[C@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225832 BIHLKSBMSPCQOV-AIJWEMPKSA-N 736.715 6.312 5 1 KKBF COc1ccc([C@@H]2[C@@H](c3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23CNc2c(cccc2[N+](=O)[O-])C3=O)cc1 1857564411 KKAVOYBMKZEKMB-ZWHQYRDASA-N 581.028 5.827 5 1 KKBF CCCCCO[C@@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857619735 BHLLOPHZQSQBAP-FSEMWLHASA-N 735.926 8.497 5 1 KKBF COc1cc([C@@H]2Oc3cc(OC)c4c(c3[C@@H]2Cc2c(O)cc(OC)c3c2ccc2cc(O)ccc23)CCc2cc(O)ccc2-4)ccc1O 2356438799 SVODONXEAJCSFA-WZLIKJJVSA-N 642.704 8.067 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4055850 YZPGFOKAYVZONQ-AZGAKELHSA-N 535.984 5.683 5 1 KKBF O=C(NCCc1ccccc1F)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081509 PXEBQLVVQZIQEW-JTHBVZDNSA-N 502.329 5.491 5 1 KKBF O=C(Nc1ccc(Oc2cccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 44281529 XWRGKAHXZYJKBQ-UHFFFAOYSA-N 588.445 5.616 5 1 KKBF CC(C)C[C@]1(CCO)C[C@H](CNC(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)ON1Cc1ccc2ccccc2c1 49778043 QERCRPHNRRDTGU-LFBJEGMNSA-N 731.871 7.782 5 1 KKBF O=C1CCCN1c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(N3CCCC3=O)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2 96914195 QVSGHLRRXKILAS-UHFFFAOYSA-N 628.736 8.243 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCOc2ccccc2)c([N+](=O)[O-])cc1OC 104323654 WYAAURIUJGBFHC-UHFFFAOYSA-N 625.634 6.330 5 1 KKBF CC[N@+](C)(CCCCCCOCCCCCCCCOCCCCCC[N@@+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC 253636733 AZORUJDKIYXDQJ-NDOUMJCMSA-N 671.064 9.832 5 1 KKBF N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587180809 NEUSTWWYWYIUBA-HNNXBMFYSA-N 911.973 6.769 5 1 KKBF CCN1C(=O)[C@@](O)(c2c(-c3ccc(C(C)(C)C)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c2ccccc21 587621172 RADIHMXETQFZFM-DHUJRADRSA-N 654.745 6.452 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(c3ccccc3)(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)cc1F 963089121 QKJVMIFYLZJNDE-YDAXCOIMSA-N 678.716 8.492 5 1 KKBF CC(C)(C)C(=O)Nc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cnc1Br 963214632 KPGRDQNTECRZMV-XCZPVHLTSA-N 760.554 6.701 5 1 KKBF COc1ccc(-c2cc3n(C[C@@]4(c5cccs5)c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)c4c(c(=O)n3n2)CCC4)cc1 963227707 QXBMJGKJKKDYSO-MPTYDQAPSA-N 880.892 7.448 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2nc3cc(F)ccc3s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230734 HTWRNVVRGFDCDL-RBJSKKJNSA-N 656.604 6.307 5 1 KKBF COC(=O)c1cccc2c1Nc1cccc3c1N2c1cc(C(=O)OC)c2nc4cccc([C@H](C)O)c4nc2c1[C@@H]3C 2356432417 ZWQICGUFPUFQSL-CVEARBPZSA-N 546.583 6.402 5 1 KKBF COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c2c1[C@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)O[C@@H](C)C4(C)C 2356594029 FZCGEJLHEWDOTR-TXULOHPCSA-N 606.668 6.194 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OCC)cc1 4274722 QKZZSINHKBPJTA-DQEYMECFSA-N 502.011 6.020 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCS(=O)(=O)O 150600353 YHHUDOINZAAXPN-AFLFEJEXSA-N 717.845 5.556 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 164081652 AWAMBLLMZWVDAW-UHFFFAOYSA-N 651.716 7.749 5 1 KKBF Cc1nc2cc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCCCN4CCOCC4)c([N+](=O)[O-])c3)ccc2s1 165327457 ADLAQQUJLCOZFD-UHFFFAOYSA-N 896.492 8.201 5 1 KKBF CC(C)CSc1ccc([N+](=O)[O-])cc1-c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 586968643 GVDWJNWYFQSQDX-UHFFFAOYSA-N 514.529 7.157 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Br)c(C(F)(F)F)c4[nH]3)c-2cc1F 587172901 PJDBHJULWVSEET-UHFFFAOYSA-N 827.608 9.778 5 1 KKBF CN(CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193461 ATNKHTYGQQCUTO-UHFFFAOYSA-N 651.675 7.268 5 1 KKBF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587574332 FHFQMZRXOIMAKI-DLFZDVPBSA-N 571.538 5.848 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc(C)cc1[N+](=O)[O-] 587579362 ZDHZHRRDAKQLNX-GGXMVOPNSA-N 513.502 5.899 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587609652 OSTLLPATVJMLJF-ADZFYQLHSA-N 732.653 6.800 5 1 KKBF CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619065 YZZBDUDLDZFVOJ-UHFFFAOYSA-N 609.400 5.944 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1O 587747643 QYHKIPMJBXYZMY-DXPJPUQTSA-N 529.406 5.734 5 1 KKBF CCCc1ccc([C@]2(c3ccc(C4OCCO4)s3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225858 BNELLOZTQGOPJS-KMAYNHJMSA-N 777.808 7.820 5 1 KKBF CCCCCCn1ccc([C@@]2(c3cccc4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963233700 KFXSCVNPOBOIJU-GFAMCXLVSA-N 780.834 9.296 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@H]2c1c(Br)cccc1[N+](=O)[O-] 963854014 LSNJQGBHBGUJNC-QVKFZJNVSA-N 505.365 5.392 5 1 KKBF COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@@]21[N+](=O)[O-] 1772619029 ANQHNSFQGLSSID-XWZOWRKHSA-N 620.658 5.641 5 1 KKBF O=c1cc(-c2nn([C@H](Nc3ccc(N[C@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857600319 AMDWOVGTJFDXNB-BCRBLDSWSA-N 866.850 9.406 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356688171 QOPRSMDTRDMBNK-ZGAWMTGXSA-N 568.886 10.547 5 1 KKBF COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O 3939834 ALTWSNVETMTKSF-UHFFFAOYSA-N 690.597 8.070 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4080406 NDKHTXQTLZOQOT-DQEYMECFSA-N 501.027 5.905 5 1 KKBF CCOc1ccc(CCNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82163754 MKBDQERJRZNBLG-UHFFFAOYSA-N 523.618 6.896 5 1 KKBF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)N(CCN1CCOCC1)[C@@H](C(=O)NC(C)(C)C)c1ccc(-c2ccccc2)cc1 95615645 XXRPTBXHNMFBKI-WZYYJWNZSA-N 830.983 6.943 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105185647 WTYOWDXTFPEAHG-UHFFFAOYSA-N 569.662 6.165 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C 169636635 GYOAOIUWKMSJGW-FFYAVLMNSA-N 713.012 9.347 5 1 KKBF O=C(O)c1cc2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586946429 QAWJTRWQNANQKX-UHFFFAOYSA-N 629.697 6.113 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cs2)cc1 587014741 XZKMVZGHIGDOSR-UHFFFAOYSA-N 508.607 6.721 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)ccc1Sc1nc2ccccc2s1 587037739 MTXDWWUOOHZURB-UHFFFAOYSA-N 510.600 7.478 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587055599 JFXSTUICCZZEJU-GTNSWQLSSA-N 527.792 6.561 5 1 KKBF CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587513867 UYSFTLHRRMAGLJ-MHZLTWQESA-N 531.561 6.024 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587514524 ZHRCYHDIGMXGEK-HKBQPEDESA-N 511.574 7.177 5 1 KKBF COc1ccc(OC)c(C(=O)c2c(C(F)(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587618398 PJENDFHIOWBZCH-UHFFFAOYSA-N 579.509 5.153 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])N1 587678945 DMMXLCRIYVNGOU-GYKQLYQFSA-N 513.578 5.175 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587699109 RORFCZPMIMZRFW-MQJDWESPSA-N 523.790 5.335 5 1 KKBF CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587950796 CSKRIIYOKZFOCS-NNCILOIOSA-N 526.589 6.891 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)[C@H]1O 936069841 BOVRCQYBOHNUIF-GJXQZRTJSA-N 600.884 8.655 5 1 KKBF in-vitro CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(CCSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 961952305 OPKXBSGUHPMLIW-QVXXBSHFSA-N 673.191 5.366 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](C)(CCc1c[nH]c3cccc([N+](=O)[O-])c13)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962631306 KFZWGAKICXBZKX-NEKDWFFYSA-N 521.570 5.373 5 1 KKBF CCOC(=O)CCC[C@]1(c2cc3ccccc3c3ccccc23)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963155305 ZCHIFGKVLJNMPZ-DICHSLLOSA-N 574.699 6.673 5 1 KKBF Cc1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)ccc1F 963913190 ARYKWFVMFXMYCL-PMERELPUSA-N 573.028 6.477 5 1 KKBF COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(F)c(C(F)(F)F)c2)c2c5c(cc(c24)CC3)OCO5)c1OC 1857537114 ONTAUKMGUUYQKD-UHFFFAOYSA-N 536.501 6.484 5 1 KKBF C[C@@H]1O[C@H](C)[C@H]2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(O)c9c(=O)c1c2c(c3c47)c98)O[C@H]6[C@@H](C)O[C@H]5C 2356413261 UJICTSSJDKBRQI-VZXGRQERSA-N 510.498 5.133 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 2356525645 WSSDCOMNIRJABY-OYIRLUGUSA-N 843.166 13.416 5 1 KKBF CC(C)=CCCC(C)=CCc1cc(O)cc2c1c(=O)oc1c3cc(O)cc(CC=C(C)CCC=C(C)C)c3c(=O)oc21 2356699943 OXYVWKLDNJIBAP-UHFFFAOYSA-N 568.710 8.934 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153809 ZILJSDRZBLEKBU-AHKZPQOWSA-N 536.028 6.353 5 1 KKBF CC(C)S[C@@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1SC(C)C 26252536 RHOPQBSQHLIFIT-XPSQVAKYSA-N 669.058 8.072 5 1 KKBF C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](NCc2ccccc2)[C@@H]1O 28477468 BESWMZDSFHPGGD-PELCPDAWSA-N 558.638 5.482 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1cc(OC)c(OC)cc1Cl 28654312 BGHJDQDOCFQTIP-NSOVKSMOSA-N 620.511 7.114 5 1 KKBF O=C(Nc1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1)Nc1ccccc1[N+](=O)[O-] 96167990 PEVHDWFLVIBULT-UHFFFAOYSA-N 504.524 5.832 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C 169636634 GYOAOIUWKMSJGW-OUXSAXEYSA-N 713.012 9.347 5 1 KKBF C1=C2C[N@@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@+]3(Cc4ccc5ccccc5c4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 253634899 VYFNVSCLXKFRFB-PTZBLWICSA-N 869.166 10.368 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC 253639350 ZWGYIQCSZDFZQV-YWSWRHJRSA-N 781.224 10.272 5 1 KKBF C[C@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587054407 KJLDBSCSMQLMLR-KRWDZBQOSA-N 653.474 9.084 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2c1 587125010 ZKBQZEWJHPILIO-ORCRQEGFSA-N 555.310 7.518 5 1 KKBF Cc1cc2[nH]c([C@]3(NC(=O)OCC4c5ccccc5-c5ccccc54)CCCc4ccccc43)nc2cc1[N+](=O)[O-] 587236251 IIFKGZFPPMHFAT-XIFFEERXSA-N 544.611 6.898 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587575355 JODPCMDAVLUCLW-SQHAQQRYSA-N 513.458 5.582 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 587576742 PMEUJAZXTOMPNV-IZEXYCQBSA-N 537.572 5.326 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c([C@@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)CC1 587578735 XJJCSOORLWUDGC-FYBSXPHGSA-N 561.591 5.235 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C(F)(F)F)c3)c(OC)c2c1 587619471 FYGLXLYEACTWIT-UHFFFAOYSA-N 521.473 5.580 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587698144 YIAFBPLJBDOYOX-SFDCACGMSA-N 519.754 5.674 5 1 KKBF Cc1c([C@@]2(c3ccc(Cl)c(Cl)c3)NC3(CC3)Cc3ccc(Br)cc32)oc2ccc([N+](=O)[O-])cc12 961612256 FKIUIZUYHXRNSY-SANMLTNESA-N 558.259 7.689 5 1 KKBF CC(=O)c1ccc2c(c1)[C@](CCCCC1OCC(C)(C)CO1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962621262 IULURVHUTGXVSN-CMVGPNDKSA-N 610.704 6.247 5 1 KKBF CCCCCOc1ccc([C@]2(CCCC(=O)OCC)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963233835 KTCXAXJSCRYBTK-OFGIETDASA-N 781.815 8.015 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C(=O)[C@@H]2C 2356680559 LXOSCHGJFLZVOK-OVMWWHHTSA-N 582.869 9.679 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356693406 HYLHXXFZWPOZPL-LNRZAZRQSA-N 749.086 9.806 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158659478 KMRIOXRDVDDQGM-CXNSMIOJSA-N 817.000 7.954 5 3 KKBF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N(C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)C(C(F)(F)F)=N1 26484848 REZGJCFSFINHNY-GDLZYMKVSA-N 638.643 6.977 5 1 KKBF N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 28638743 DWPLTKCPMPAYLM-BCXRAONHSA-N 586.604 6.376 5 1 KKBF C[C@H]1CCCC(C)(C)[C@@H]1CC[C@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@H](C)CC[C@@H]1[C@@H](C)CCCC1(C)C 31356945 YECRYLBCIYSJSO-PQMCBDDVSA-N 535.002 9.962 5 1 KKBF in-man COc1cc(C2SCCS2)cc(Br)c1Oc1cc(C)c(C(F)(F)F)cc1[N+](=O)[O-] 40565394 SZCAHYJYOHYXRW-UHFFFAOYSA-N 510.353 6.964 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1cccc([N+](=O)[O-])c1 82135488 AWZGKGCORCGKLS-UHFFFAOYSA-N 509.610 5.986 5 1 KKBF COc1cc(-c2nc3sc4c(c3c(=O)n2-c2ccc3c(C)c5ccc(N)cc5nc3c2)CCCC4)cc(OC)c1OC 96928933 DBQXCGDMMCAKKO-UHFFFAOYSA-N 578.694 6.611 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O 102192298 SBVLKWMQRFTYPE-WRNKADOOSA-N 552.887 11.909 5 1 KKBF COC(=O)c1ccc2nc3n(C)c4ccc(Cl)cc4c(NCCCNC(=O)Nc4ccccc4)c-3c2c1 103142062 VDZALXCSRCHHQD-UHFFFAOYSA-N 516.001 5.895 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4c(C)cccc4[N+](=O)[O-])o3)C2)cc1OC 103167171 ZBPTXXZEEYDGLB-VWLOTQADSA-N 611.636 7.568 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4cc(OC)ccc4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190987 XNLCGLQRZVXOMT-UHFFFAOYSA-N 569.643 6.523 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CC 105444204 SRYLBVVSGTUXQR-YPAVVWTQSA-N 622.722 6.307 5 1 KKBF O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3ccccc3[N+](=O)[O-])c(=O)c2c1 150588426 NYUAAKPSFMVGSP-UHFFFAOYSA-N 660.517 7.887 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4CC(=O)N5)c3)CC2)=C(c2ccc(Cl)cc2)C1 165239054 LOEDGICPNFWGGT-UHFFFAOYSA-N 883.468 8.278 5 1 KKBF CCNC(=O)[C@H]1C(CC)=NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169716172 GZYMKAZAURLMJX-ZPGRZCPFSA-N 694.877 5.113 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@H]1c1cccc([N+](=O)[O-])c1 169723536 JRQRYARPWHKGRF-CTNGQTDRSA-N 525.772 5.920 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@]1(C)C6=CC=C(C(=O)OC)[C@H]1C(=O)OC)c(C)c-5c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c4=O)[C@@H](CCC(=O)OC)[C@@H]3C 253666544 OPUXRDYSQMEQIK-YAZATFNESA-N 945.914 8.728 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 257468820 KWOZSBGNAHVCKG-ZZUSSKDKSA-N 889.235 13.481 5 1 KKBF in-vitro O=C(O)c1cc2[nH]c(Cc3csc(-c4ccco4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587017221 JJGPSQDJRNCGEY-UHFFFAOYSA-N 535.537 6.152 5 1 KKBF O=[N+]([O-])c1cnc2[nH]c(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)nc2c1 587123841 USGJTCZOECSZAD-KTAJNNJTSA-N 556.298 6.913 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c-2cc1F 587173074 UCZZLZCHNDJQFT-UHFFFAOYSA-N 770.709 7.813 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3cccc(I)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587183740 IEWHZRGRWFYKNZ-RUDMXATFSA-N 600.368 6.620 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)O2 587387532 UGSMUWHAJOTWII-HXUWFJFHSA-N 530.318 5.376 5 1 KKBF CN1CCCC[C@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc21 587506109 NKTTXLYYLLCIDD-WOPWWUTRSA-N 675.567 7.426 5 1 KKBF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587534516 ZXKOLEVCOGHGKD-GDLZYMKVSA-N 592.670 6.156 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@]1(Cn1cnc2c(nnc3ccccc32)c1=O)c1ccc(Cl)cc1 962400116 SKBJHYHHKFXVEX-PMERELPUSA-N 553.091 5.395 5 1 KKBF Cc1cc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1 963092621 VURLPZZYISDTRY-SZAHLOSFSA-N 554.646 7.296 5 1 KKBF CCOC(=O)CCCCC[C@@]1(c2cccc(CN3CCN(C)CC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214804 MLEOCARITLPKAG-RKNQDKJLSA-N 835.911 6.974 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240665 RMNHUASQZALPTD-VHRGECNRSA-N 781.086 7.021 5 1 KKBF C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412514 DBVIJZJPYLPFGW-JCWDGSFKSA-N 572.617 6.262 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccccc3[N+](=O)[O-])c2c1 1857754043 ZTVIITXHMFJOKR-AREMUKBSSA-N 523.014 5.456 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 2356479785 DJOWTWWHMWQATC-HOSOATPESA-N 602.900 8.713 5 1 KKBF CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356482891 AIBOHNYYKWYQMM-UHFFFAOYSA-N 534.872 12.548 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)CC=CC1(C)C 2356512948 LNGCBXNZYMPNCA-ZEEKBPLESA-N 536.888 12.318 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356566469 IFYMEZNJCAQUME-BSVFWUBISA-N 584.885 9.759 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C 2356640981 AFLAULKQNLOXKW-CDBYGCFJSA-N 594.924 11.392 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@H]1O)[C@]35O 2356739451 BISRILWSOYMFQC-AKGXLBPWSA-N 905.057 6.179 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1 2481007 BPSUYNFASOAPJN-UHFFFAOYSA-N 531.874 6.528 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080703 WPBRYODNGYXBSR-RBBKRZOGSA-N 554.308 6.208 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4273675 TVFMDURIFYJCKK-DHIUTWEWSA-N 537.491 5.552 5 1 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc2)cc1OC 26483186 DLWIITOABJLWFP-UHFFFAOYSA-N 551.643 5.634 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 26820394 LNWYZIQXVVDVCR-JGCGQSQUSA-N 566.662 5.539 5 1 KKBF CC1(C)Oc2cc(O)c3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 84619421 UOLYTWHGTVZMLC-WYYHMLNJSA-N 688.726 5.563 5 1 KKBF CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)c(Br)c(O)c4c5c(O)c(Br)c(O)c6c(=O)c7c(O)c(Br)c(C[C@H](O)CCC)c8c1c2c(c34)c(c65)c78 150557796 VXMCGKZBNQKQJM-NXEZZACHSA-N 964.248 8.921 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627099 AZXQLWBKLPGTHN-MRSVQOSDSA-O 743.040 10.962 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)nc3ccc(O)c1c23 586988148 ZZKWOTYFUVDOMS-RNWIMVQKSA-N 556.530 5.804 5 1 KKBF Cc1ccc2c3c(cc(-c4cc(N5CCN(C(=O)OC(C)(C)C)CC5)ccc4[N+](=O)[O-])nc13)-c1ccccc1C2=O 587099214 ZNEHXLABKHUDFG-UHFFFAOYSA-N 550.615 6.387 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c2cc1F 587125013 ZKVYGXXGKCOUFA-ORCRQEGFSA-N 573.300 7.657 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587586223 JJSFIRKIDQSDQA-PJJAIKFESA-N 998.095 8.395 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C(F)(F)F)ccc3F)c(C)c2c1 587619522 JEBGLRBYGYPZNQ-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12c1ccccc1OC(=O)[C@@H]2[C@@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 962990613 RQDHQVYKFWFALI-OCXMCSCYSA-N 697.140 6.465 5 1 KKBF C[C@@]1(CC(=O)Nc2cccnc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213066 GBZBMNYPRCZOGA-OGVWKLGRSA-N 688.049 5.761 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cc2cccc(Br)c2)(c2ccc(C(F)(F)F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213074 GCHVLQZEPCQLBB-YAYIQTBWSA-N 818.555 8.737 5 1 KKBF C[C@@]1(c2ccccc2OC(=O)c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231025 JRQAJYJWIKIMSL-RUCSKDCOSA-N 715.671 6.952 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])c(OC)c1 963240704 RTADEKSYVKKNAZ-QGRQJHSQSA-N 806.693 7.054 5 1 KKBF COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC(F)F 963241618 WHEWSUAOGJTZNM-RBJSKKJNSA-N 677.569 6.168 5 1 KKBF CO[C@@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 1772629760 HPDAHGRYYHSHHB-YFXFWNCGSA-N 919.901 5.567 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356566470 IFYMEZNJCAQUME-HMLGYRHASA-N 584.885 9.759 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@@H](N)CC(C)C)c(CCC(=O)O)c3C 2356793228 KIVQKSRXCQACMO-SVBPBHIXSA-N 595.788 7.293 5 1 KKBF CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(OC(=O)c4ccccc4)ccc3oc12 2356824459 GUXNTXIZDITJQS-UHFFFAOYSA-N 552.667 8.321 5 1 KKBF O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(N3CCN(c4ccccc4)CC3)ccc21 72124654 OXMPOFFFBKEIGM-UHFFFAOYSA-N 548.599 6.415 5 1 KKBF COc1cc(/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1OC 95537510 YRHJTMJYBDEVGO-CCQXMUBFSA-N 770.744 5.414 5 1 KKBF C/C(=C\COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CCCC(C)C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C 150564541 PDLWWSXXUDBTGW-HJVLLKHWSA-O 811.247 13.839 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(O)c(OC)c(OC)c(OC)c4c(=O)c3c2O)cc1OC 169352645 UVHNJZCZVGNQHK-FQEVSTJZSA-N 620.607 5.303 5 1 KKBF CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NCC)C(CC)=N1 169716141 QQBCCUCHUBUQEQ-ZPGRZCPFSA-N 663.863 6.938 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 169723595 GYUBEFGJQWGNQY-LMSSTIIKSA-N 526.589 5.982 5 1 KKBF COc1cc2c(c3oc4ccc(Br)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195434606 DMUQKSJFJCWSDW-ZUMUWJRRSA-N 781.649 6.628 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N@+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC 253684568 MMXVQYINUWPOGL-XWQGWOARSA-P 765.096 9.820 5 1 KKBF CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C 255221392 JMZDCQZKLCHTFI-BRZZSRQZSA-N 568.886 11.028 5 1 KKBF O=C(N[C@]1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236007 GRFDXOFULZKSLW-WJOKGBTCSA-N 531.572 5.985 5 1 KKBF O=C(CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)c1coc2cc([N+](=O)[O-])ccc12 587279811 BIPFYERQSLVHQP-UHFFFAOYSA-N 525.486 5.315 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(CC(=O)c2ccc3c(c2O1)CCCC3)c1cc(OCCCC(=O)O)ccc1-4 587520568 FMCBSKCAOFZFIC-DYVQZXGMSA-N 758.823 9.460 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587694056 KWWGQTZYWOXVKN-IPQOISQHSA-N 510.190 6.629 5 1 KKBF CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 653740607 AWVWWAUDWFDDAK-SEEPIBIVSA-N 687.926 6.986 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1cc(Br)c(F)cc1[N+](=O)[O-] 961752947 WUMFAFBFCNAKAK-OAQYLSRUSA-N 506.372 5.737 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1[C@H]1c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962713821 NOMOFDPLABDYKY-CQTOTRCISA-N 626.660 6.109 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C)Cc3ccc(Cl)cc3[N+](=O)[O-])c(O)c2C(=O)O1 962938380 VLIQLMCPIAFSRX-GHHKRCBISA-N 599.423 5.318 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(CN3CCCCC3)c2)(c2cc(F)c(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229325 UUFOCMDRXWWVFN-VVXVWDIVSA-N 808.766 8.164 5 1 KKBF CCC[C@@]1([C@@H](C)C(=O)OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241460 TYUALHIFSFAPEU-FAKYYNIPSA-N 633.610 5.274 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@@H]1O)[C@@]35O 2356370636 SHTALIOHEZAKBU-XXADNULCSA-N 907.073 6.403 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356754164 LIHZLILGNBEUKA-GAJBFHHTSA-N 867.265 11.251 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]2(CC[C@@H]5CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]652)[C@H]1O)[C@@]34O 2356779182 NQAAOZWMZAOHHU-JOXBMDBASA-N 881.035 5.868 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356874625 YXNCXFQILWZSCW-ULVUQOFNSA-N 853.205 13.983 5 1 KKBF COc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 4080551 XIXCLTYXGQWVCF-UKILVPOCSA-N 544.391 5.370 5 1 KKBF Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21 27091884 ISUOMOOYAOQQPZ-UHFFFAOYSA-O 661.878 8.046 5 1 KKBF in-vivo Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12 29042369 URNMUIDFWOJTPW-UHFFFAOYSA-N 510.425 6.538 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82214821 YPLVDIFZADRHSB-UXHICEINSA-N 503.603 5.366 5 1 KKBF CCC[C@]1(CCc2ccccc2)CC(O)=C([C@@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 100362024 UWJNOGKUXBZYRM-PPTMTGTBSA-N 607.729 6.851 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165257574 GLBMHSWOBMNQPA-UHFFFAOYSA-N 878.880 8.414 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 255222277 KBPHJBAIARWVSC-VKIKRWDYSA-N 568.886 10.403 5 1 KKBF in-man CC(/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1[C@@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C 255222916 KMHJHLBHUCBJMZ-OSJBWBBJSA-N 765.044 8.015 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255269506 SZCBXWMUOPQSOX-RXRVNUMISA-N 600.884 8.970 5 1 KKBF C1=C2C[N@@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@@+]3(Cc4ccccc4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 261153804 PMDWRQSBVADLQY-MBZNXYONSA-N 769.046 8.061 5 1 KKBF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1Cl 586964001 UOYISMXOEVGPOB-UHFFFAOYSA-N 521.784 5.018 5 1 KKBF O=C(O)c1cc2[nH]c(CCn3ncc4cc(Br)ccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587002648 LWPLHWJPBJWKLE-UHFFFAOYSA-N 595.409 6.200 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(Cn3nc(C4CC4)c4c(-c5ccc(F)cc5)ccnc43)[nH]c12 587165196 MKBMXZUPWRBFQV-UHFFFAOYSA-N 507.323 5.710 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C 587864360 YOEGHSNVIUCQGE-UHFFFAOYSA-N 546.527 5.893 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1cc(OCCCC(=O)O)ccc1-4 962646322 ZLITWNCFUMJFMX-DHJTXZKTSA-N 820.942 9.711 5 1 KKBF COc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 962953774 KDOCLNCZMHKZSG-HSZRJFAPSA-N 550.965 5.570 5 1 KKBF c1cncc(CN2CCc3sccc3[C@]2(CCC2OCCCO2)c2cc3ccccc3c3ccccc23)c1 963019929 ZHUXVXYTYITSQS-MGBGTMOVSA-N 520.698 7.295 5 1 KKBF Nc1ccc([C@@]2(C(F)(F)F)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963031249 WSGMQEZUYNAWCJ-LITSAYRRSA-N 528.534 5.222 5 1 KKBF COc1cc2c(cc1OC)[C@]1(NCCc3cc4cccc(OC)c4nc31)[C@H](c1ccc([N+](=O)[O-])cc1)CC2 963035190 MLYVYVDVHSSUAJ-YUDQIZAISA-N 511.578 5.288 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@](Cc2nc3ccccc3[nH]2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963040704 PCUKUWWHGXNPIH-RIEGYYRVSA-N 686.671 7.496 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963189885 NIGWTBSEPYKXDO-WIYYLYMNSA-N 516.303 5.808 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CC3(CCCCC3)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215370 BCXBMEKQZZOQNK-VHRGECNRSA-N 675.694 7.318 5 1 KKBF C[C@]1(c2cccc(-c3cc(F)cc(C(=O)O)c3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223736 MAGRGXJERBIZQN-GSSDHLSPSA-N 733.661 7.237 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Sc3ccc(F)cc3)c([N+](=O)[O-])c2)N1C(=O)c1ccccc1 963449156 QBGJHWZRCHCSGD-WNJJXGMVSA-N 567.598 6.608 5 1 KKBF COc1ccc(C(=O)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](SCCN)c2ccc(OC)c(OC)c2)c(OC)c1 1772578054 WTXPOQBWHAOADY-BDYUSTAISA-N 526.611 5.029 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356520626 UCVXTUCEDYVMOY-SNPHYCDASA-N 867.265 11.540 5 1 KKBF COc1ccc2cc3cccc(O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@@H]5CC[C@@]6(C)C(=CCC7=C6CC[C@@]6(C)[C@@H]([C@H](C)CCC[C@@H](C)C(=O)O)CC[C@]76C)C5(C)C)O[C@@H]4CO)c3cc2c1OC 2356642419 GREYSGACWOEHJO-ICXNRATQSA-N 855.122 9.778 5 1 KKBF CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O 2356706452 GDBKJKRVPJLKNL-UHFFFAOYSA-N 550.871 11.685 5 1 KKBF O=C(Nc1ccc(-c2nnc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3)o2)cc1)c1ccccc1[N+](=O)[O-] 3014135 FQHUGWGJOSKZOY-UHFFFAOYSA-N 550.487 5.725 5 1 KKBF Cc1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)S2 6018856 RSKMBCVJJTXKLP-ZBKNUEDVSA-N 516.341 6.600 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cccc(C(F)(F)F)c3nc12)CCCNC(=O)c1cccc2cc3cccc(C(F)(F)F)c3nc12 26402391 JIOXOEJPBJUABQ-UHFFFAOYSA-N 691.676 7.999 5 1 KKBF CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)CO1 165375168 GMNHLNAKCHMENQ-UHFFFAOYSA-N 956.538 8.610 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc2cc(Br)ccc2c2cc(Br)ccc12 169338457 KMXKQCVUJUBVOG-DEOSSOPVSA-N 507.310 7.454 5 1 KKBF O=C(N[C@H](c1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587221069 FMFUFQHXOZDZKA-HHHXNRCGSA-N 508.509 6.238 5 1 KKBF CNc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587330213 FYTFBELBZCBORX-XCZPVHLTSA-N 502.473 5.923 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587340855 IEMPTQZSFSCUNL-AHKZPQOWSA-N 500.438 5.650 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(C(C)=O)c2c1 587619259 FKKIVDAOYWTQHJ-UHFFFAOYSA-N 533.484 5.774 5 1 KKBF CCOC(=O)c1c(Cc2cc(F)c(Cl)nc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620555 VFUVSCQPMLIPHY-UHFFFAOYSA-N 597.408 5.494 5 1 KKBF COc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2OC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1F 587645907 OHQSRPAQRJYCOX-UHFFFAOYSA-N 502.458 5.832 5 1 KKBF Cc1ccc(-c2nc(CCNc3ccc([N+](=O)[O-])cc3[C@@H]3c4cccc(F)c4CCN3[C@@H]3CCSC3)cs2)cc1 962723061 ZTZPZEJLGGMJPK-HLADLETHSA-N 574.747 7.273 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2C2(CCC(C3CCC4(CC3)OCCO4)CC2)N1 963012939 HLYLRGNWGYWDHW-UYILIGDZSA-N 577.725 6.153 5 1 KKBF CC(C)(C)O[C@@H]1C[C@@]2(N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)[C@H]1n1cccn1 963031275 WTAKTDDSOVUTHZ-UYYOKLPTSA-N 547.659 5.055 5 1 KKBF Cc1c([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 963188399 WLVAPRTWTSRWHC-LHSJRXKWSA-N 547.873 5.340 5 1 KKBF CC(C)(C)NC(=O)[C@@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 1857541961 NCZSNNPQJJVVRC-HHHXNRCGSA-N 593.036 5.621 5 1 KKBF CC(C)=CC[C@H]1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC[C@@H](CC(C)=C(CO)CO)C2(C)C)C1(C)C 2356759484 TVDRORHNCXFEQK-MVRBIKRMSA-N 719.151 14.106 5 1 KKBF COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4cccc(c4)C[C@@H]3N(C)CC2)CC[N+]1(C)C 4245635 MZTXBESCVZFFQE-URLMMPGGSA-O 609.743 6.701 5 3 KKBF O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2ccc(=O)cc-2oc2cc(O)c3ccccc3c12 64417380 OCMWIOIFISDGNQ-UHFFFAOYSA-N 520.151 7.735 5 1 KKBF Cc1cc(NCCCN2CCCC2)c2ccc3c(ccc4c(NCCCN5CCCC5)cc(C)nc43)c2n1 71317887 UDKROEZHHZBTCJ-UHFFFAOYSA-N 510.730 6.349 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85558805 FJONAKXDSCCFIL-OBASLGNKSA-O 837.197 13.245 5 1 KKBF endogenous,in-man COc1c(C[C@@H](C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(C[C@@H](C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 150540693 NBLJCYXDMJFFLD-WOJBJXKFSA-N 850.826 6.356 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 163925352 RYSPLFNMDGQPLB-UHFFFAOYSA-N 778.011 8.280 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CO)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165232822 CUCDPZQMXYGTKT-UHFFFAOYSA-N 915.485 8.767 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4-c4cccnc4N)c3)CC2)=C(c2ccc(Cl)cc2)C1 165235581 QXXLBYAOQHKMDY-UHFFFAOYSA-N 920.533 9.428 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 169356779 WXXGXGKLPUOTGJ-LAVDBJFASA-N 720.743 6.005 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)CCC1 169636659 RSHFXVVRRRVVNQ-XVSOCYHLSA-N 731.027 8.538 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O 255259651 POVGDUDBCMCUCT-OITKYQALSA-N 903.295 10.258 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C[C@H](C)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 263621300 YRMDXLDAZBQLBK-JUERHRIRSA-N 568.886 10.403 5 1 KKBF in-vitro O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587204906 USZYYCAOJKDBQI-FQEVSTJZSA-N 553.369 5.335 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)cc1[N+](=O)[O-] 587335009 KIISSMMCONZRCP-POURPWNDSA-N 526.520 6.275 5 1 KKBF Nc1c([C@]2(c3ccccc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587343086 RPABPZWCSZEYIV-VAVYLYDRSA-N 510.477 6.071 5 1 KKBF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587409182 KTISCHZVNUONGT-AREMUKBSSA-N 567.620 5.167 5 1 KKBF C[C@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569597 IMMFLIFZLWCXJQ-LBNVMWSVSA-N 501.466 5.896 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(CCCCc3nc4ccccc4[nH]3)c2c1 587619496 HLBYBOWQZICMND-UHFFFAOYSA-N 587.580 6.346 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)c(=O)c3ccccc23)cc1OCC 587669003 PZVQMUVOKJCJQJ-UHFFFAOYSA-N 589.992 5.344 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(c3ccccc3-c3ccc(C4=CCc5c6ccccc6c(O)c6cccc4c56)c4cccc1c34)N(C)[C@@H](C)C2 962558077 AJTNVIRUVDCGNP-CBROHJNQSA-N 651.806 10.006 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3c1ccc1[nH]c(-c4ccc([N+](=O)[O-])cc4)nc31)N(C)[C@H](C)C2 962630949 IVAZQZMWCXNTGV-GDTDKIKOSA-N 560.610 5.868 5 1 KKBF CCOc1cc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963109863 PZFGRNZQUGSZDM-IQGLISFBSA-N 572.387 6.706 5 1 KKBF CC(C)(C)OC(=O)C[C@]1(C2CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218414 SDDGDZNKPCOVDS-JKFCTSDTSA-N 659.648 5.806 5 1 KKBF C/C=C1/C[N@@+](C)([O-])[C@H]2Cc3c4n(c5ccccc35)[C@]35[C@@H]6C[C@@H]7/C(=C\C)CN6CC[C@@]3(c3ccccc3N5[C@@H]7C(=O)O)[C@H]4C[C@H]1[C@H]2C(=O)OC 1772601744 WCPGHVYZEYNHDM-WGZXXLQQSA-N 660.815 5.281 5 1 KKBF CCOC(=O)CCCCCCCOc1cc2oc3cc4c(c(O)c3c(=O)c2c(CC=C(C)C)c1OC)C=CC(C)(C)O4 1857555962 XHUUSNFDYHZTAP-UHFFFAOYSA-N 578.702 7.636 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C 2356397794 INIJNFJUNNZCLM-BWPRTUDDSA-N 713.012 8.730 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B@@-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356799433 ULGBQQKIAPJCNO-OTRZUDMHSA-N 853.665 10.888 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356874623 YXNCXFQILWZSCW-IVTHGCCQSA-N 853.205 13.983 5 1 KKBF O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccc(F)cc2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 773523 SAAPIGGFLYGAFC-UHFFFAOYSA-N 514.469 5.238 5 1 KKBF CCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(ccc3[nH]c2cc3CCC)C(CCOC)=C1 26673977 YDSNOMRXVBVRSW-UHFFFAOYSA-N 510.682 7.374 5 1 KKBF C[C@@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccccc1 27190773 YKSBUNADFRCQQK-KBDUWVRBSA-N 585.616 7.480 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc(OC)c(OC)cc1Cl 28654317 BGHJDQDOCFQTIP-IZLXSDGUSA-N 620.511 7.114 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCNCCCCCCNCC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1 58633493 VJZICIMRPZDSEJ-UHFFFAOYSA-P 666.870 7.294 5 1 KKBF in-vitro O=C(N[C@@H](Cc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 82081095 BLAGFSGLVPBEJU-QFIPXVFZSA-N 507.612 5.573 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85559253 UCZAOBSWZIZTLK-HRVYGAIYSA-O 831.149 12.573 5 1 KKBF endogenous,in-man CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 95564922 MDLMQLDIHDGYHP-UHFFFAOYSA-N 503.638 6.379 5 1 KKBF C1=Cc2nc1c(-c1ccc(C[n+]3ccccc3)cc1)c1nc(c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(C[n+]3ccccc3)cc2)C=C1 150543207 INWFBSZQCKIBJU-UHFFFAOYSA-N 983.236 12.667 5 1 KKBF CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4Cl)c3)CC2)CO1 165230332 NZFDOAMVQBMTLR-UHFFFAOYSA-N 903.886 8.907 5 1 KKBF CC(C)=C[C@@H]1C[C@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1cc(O)c1c(=O)c3cccc(O)c3oc21 238749170 FZZGQDIWKXCOQI-ZOMYVUIUSA-N 620.610 7.038 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C\C=C\C=C/C=C\C=C/C=C\C=C/c1ccc(O)c(Cl)c1 238778311 CIBXARRNZIZGSW-RVNIFCENSA-N 685.389 12.615 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3cccc([N+](=O)[O-])c3)nc(Nc3cccc([N+](=O)[O-])c3)n2)cc1 299839456 RWGULEXGHCVWMF-HHHXNRCGSA-N 677.663 6.632 5 1 KKBF O=C(c1ccc(OCCN2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299858189 DHRJMWLGOZCTOM-ZEWDBUAUSA-N 616.718 6.234 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587011398 RQQCUVBIZATGNQ-JVAHBDALSA-N 715.156 7.475 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587198248 CSTNOJFVIKDAAJ-RWYGWLOXSA-N 762.266 9.545 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(C(=O)C(F)(F)F)c2c1 587618018 LZMPZOINNREDAQ-UHFFFAOYSA-N 553.902 5.951 5 1 KKBF Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)OCc1ccc(C(=O)Oc2c(-c3ccccc3)[nH]c3cccc([N+](=O)[O-])c23)cc1 587646886 AFLYVDOLAWUKOQ-UHFFFAOYSA-N 610.623 7.005 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587663515 IQCAHFFDZKLTPV-NRFANRHFSA-N 558.635 6.192 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587743258 AGZUMCOAJAAFTL-BZQUYTCOSA-N 513.363 5.499 5 1 KKBF COc1ccc(N(C(=O)c2cc(C)ccc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC 653716005 NBYXJYSYYYODNC-GDLZYMKVSA-N 545.636 6.066 5 1 KKBF C[C@]1(c2ccc([N+](=O)[O-])cc2Cl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963024285 UMQNEWUFXHGRHB-GJZUVCINSA-N 524.360 5.798 5 1 KKBF CC(C)c1ccc2c(c1)[C@]1(CCCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213142 GJIRTESQRBXMIN-SDZGCHGRSA-N 679.682 7.009 5 1 KKBF COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1 1772620785 FFFYCBBUKQKPQN-IWIPYMOSSA-N 512.547 5.693 5 1 KKBF CC1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(C(=O)OCc6ccc([N+](=O)[O-])cc6)CC[C@]5(C)CC[C@]43C)[C@@]2(C)[C@@H](O)[C@H](O)[C@@H]1O 1857576047 UGMPEQVDGZBOKY-MZJIUELNSA-N 623.831 6.742 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2[C@@H](C1)C[C@@H](O)CC2(C)C 2356440825 RZOLZVCUZPBJJZ-SKXFTCKDSA-N 568.886 10.237 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)O2)C(C)(C)C[C@H](O)C1 95619558 WEJIOGMJJWSQFC-VGLUQLKYSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccccc2)N1 102271407 HCLJQFJPRXXBAD-HSZRJFAPSA-N 537.439 6.204 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 105175038 PFONFQPHGUIOPS-NNWNLIPWSA-N 553.585 6.483 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198408 NUMFFGPYASLDSG-UHFFFAOYSA-N 578.437 7.490 5 1 KKBF COc1cc2nc(N3CCN(CCNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 164021796 DCIMOGSSUSHKSQ-UHFFFAOYSA-N 662.191 5.390 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(O)c(OC)c(OC)c(OC)c4c(=O)c3c2O)cc1OC 169352644 UVHNJZCZVGNQHK-HXUWFJFHSA-N 620.607 5.303 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238736411 KMGDDMOUZDZEKM-QMHUAQPWSA-N 636.705 5.492 5 1 KKBF N=C(N)c1ccc(-c2c3nc(c(-c4ccc(C(=N)N)cc4)c4ccc([nH]4)c(-c4ccc(C(=N)N)cc4)c4nc(c(-c5ccc(C(=N)N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 473085729 YJHIVEIYGYHSKD-UHFFFAOYSA-N 782.916 8.460 5 1 KKBF Cc1onc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080488 WFRQECZFXRTOAO-UHFFFAOYSA-N 612.942 5.615 5 1 KKBF O=C(N[C@]1(c2nc3cc([N+](=O)[O-])cnc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236913 QFAFNZPACXLFFR-WJOKGBTCSA-N 531.572 5.985 5 1 KKBF CCCc1ccc([C@@]2(c3ccc(C4OCCO4)s3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225856 BNELLOZTQGOPJS-ANPIQPAYSA-N 777.808 7.820 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccnc(Cl)c2)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236875 NHISGSVHJDHRQZ-OOOSNSGVSA-N 657.035 6.171 5 1 KKBF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)c(C)c3)ncc2[N+](=O)[O-])c1 1772627922 RLMZJNBURABDNG-UHFFFAOYSA-N 563.571 5.245 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857558184 CIEVGPGQEZAYQS-OIHKZJFISA-N 635.084 5.231 5 1 KKBF COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@@H](NCc5ccc([N+](=O)[O-])cc5)CC4)cc3n2)cc1Cl 1857584006 LGYQCBXDHOTMJD-BGYRXZFFSA-N 536.032 6.093 5 1 KKBF CC(C)=CCCC(C)=CC=CC=C(C)C=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C 2356450739 HSYDHMWOZMBNJR-UHFFFAOYSA-N 538.904 13.162 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@@-]1(Oc2cccc4c2c(c2c5c(cccc54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356802853 WMEUEGMDEVBFHJ-TVJLYLDJSA-N 761.615 11.449 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)C(C)(C)O 2356805018 ZNJFCHTZWZJRIK-ACEXITHZSA-N 637.005 12.296 5 1 KKBF CCCN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12 28117912 PNYNMZGBFYRYDR-UHFFFAOYSA-N 531.827 6.851 5 1 KKBF O=C(c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 28330926 WNXGFXISCVUWCA-UHFFFAOYSA-N 579.634 6.081 5 1 KKBF COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 96934192 UVCBIMBPMPUHSW-HHHXNRCGSA-N 526.980 6.865 5 1 KKBF COc1cc2nc(N3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCc3ccccc3)c2cc1OC 105116010 HALOHXLQJYPMLT-UHFFFAOYSA-N 598.704 5.271 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105125864 LOGUNJQMARIQAL-UHFFFAOYSA-N 641.773 5.555 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105163266 MIXMFYFPGZUTMZ-IEYPBZNOSA-N 553.585 6.483 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 139964304 KPTMOEWLVJTEEX-XIFFEERXSA-N 609.723 6.018 5 1 KKBF O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc([N+](=O)[O-])c4)n3)c(F)c2)CC1 169350845 BFVFVHGJGMNAMZ-UHFFFAOYSA-N 546.490 5.556 5 1 KKBF CN1CCN(Cc2ccc(C(=O)NCc3cccc(COc4ccccc4NC(=O)c4cccc([N+](=O)[O-])c4)c3)cc2)CC1 584905696 SBYMRRQFPFQPFC-UHFFFAOYSA-N 593.684 5.104 5 1 KKBF in-vitro CCCC[C@H]1CC[C@H](c2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)CC1 586881132 QJNQKVRUUFYPRQ-HZCBDIJESA-N 586.688 8.976 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c12 586965017 CZTCWLBRJJOHMR-UHFFFAOYSA-N 545.806 6.079 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587124383 WITLUAFFHIUWTM-KTAJNNJTSA-N 634.206 8.280 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3cc(I)ccc3I)[nH]c2cc1Cl 587178773 KVYXUDZBEXZTBE-UHFFFAOYSA-N 525.471 5.001 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1O2 587575630 JWHPCTSLXVTMJP-XJFCNFDWSA-N 574.586 5.710 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(=O)c3ccc(Br)cc3)c(C)c2c1 587618336 OYQAFGFVOIIFLV-UHFFFAOYSA-N 558.410 5.382 5 1 KKBF COc1cc(C=O)ccc1Oc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587627953 MWGGKRCUNQJQAA-UHFFFAOYSA-N 524.373 7.394 5 1 KKBF Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587647870 SGIBTNHXJXNKKH-UHFFFAOYSA-N 581.497 6.339 5 1 KKBF Cc1ccc(Oc2c([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745686 IERANYQVNGUMGO-MQNRADLISA-N 524.390 6.712 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356433302 GAAUKUIZPJJYDM-LHEWISCISA-N 582.913 11.368 5 1 KKBF C[C@@H](NC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4045096 UNXXYEXYWHCNLB-OJJCTEDXSA-N 510.953 5.423 5 1 KKBF COc1c(O)cc2c(c1OC)[C@H](c1c(O)c(OC)c(O)c3c(=O)c4ccccc4oc13)c1ccccc1O2 14587511 WQRHEPNSYLUUFS-LJQANCHMSA-N 514.486 5.375 5 1 KKBF biogenic COc1ccc(CCN(C)c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134655 YWKZPHFBWKVBFA-YADARESESA-N 533.629 5.056 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85561569 UPDLWHQXAJEFMC-HHTKNTAVSA-O 861.219 13.577 5 1 KKBF endogenous,in-man O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)c1 96906308 OLGABMSPGJJPDS-LJAQVGFWSA-N 503.537 6.942 5 1 KKBF CSc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 103171718 JNKMLTCHOMKUDP-XMMPIXPASA-N 507.040 7.449 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)N(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150582904 CMGAKPABZWGXDC-VDIQKSLUSA-N 978.553 7.696 5 1 KKBF CCN(CC)CCCNc1nc(N2CCC(CCCC3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)CC2)nc2cc(OC)c(OC)cc12 163924469 XHZWQNQXMMINFB-UHFFFAOYSA-N 717.956 7.347 5 1 KKBF CN(C)CCc1ccccc1Oc1cc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1 165399724 SNHOTWHDGAPHKQ-UHFFFAOYSA-N 867.469 8.091 5 1 KKBF Cc1c(-c2nc3[nH]c(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c-3n2)cc(Br)cc1[N+](=O)[O-] 586980169 OWOZPMABORZNJU-UHFFFAOYSA-N 574.374 5.132 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011632 TWFZLCQJBYUISX-SRLQQUAWSA-N 561.079 7.499 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cs2)cc1 587014031 HGKMSVJHDDFFRS-UHFFFAOYSA-N 660.708 7.906 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587058197 ZVSDWWBNPYIUDP-LRDDRELGSA-N 572.243 6.670 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375639 NIIJYLZDUJJEQF-YZNIXAGQSA-N 594.064 7.151 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1c(C)c(C=O)c3ccccn13)CC2=O 587461680 RZIIVVKTGGTZMB-NDEPHWFRSA-N 518.953 6.189 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)c(F)c3)c(C)c2c1 587620190 RQTICPMGXFEKSZ-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)N1 587843884 JZWZEFUFKOYUNI-VERVWZFWSA-N 507.812 6.925 5 1 KKBF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 587952771 BDLQCVRWISPWGC-NSOVKSMOSA-N 560.566 5.484 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cn(-c2ccc([N+](=O)[O-])cc2)c2ccccc12 961789754 VOZYDPLPIORPFL-LJAQVGFWSA-N 524.621 6.779 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc(Cl)c([N+](=O)[O-])c1)([C@@H]1C[C@@H]1c1ccc3c(c1)OCO3)N(C)[C@H](C)C2 962633054 JUAJIBYEPBSYDI-RDINWGJJSA-N 537.012 5.918 5 1 KKBF O=[N+]([O-])c1cc([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)ccc1Oc1ccc(F)cc1F 962953448 ITEBYCLNVLTWPP-DEOSSOPVSA-N 520.454 6.425 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 962965531 LFVKVBJGFXDPIP-KOSHJBKYSA-N 518.900 5.111 5 1 KKBF CCOc1ccc(NCC[C@]2(c3cccc([N+](=O)[O-])c3)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1 963147986 YJSIVORYNBQDMN-UMSFTDKQSA-N 596.684 6.037 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1[C@@]1(c2ccccc2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963187103 LNNWDNHIYPJBAS-LBHUVFDKSA-N 600.627 7.049 5 1 KKBF Cc1cccc2c1[C@@](c1cccc([N+](=O)[O-])c1)(c1ccccn1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963852612 CKYBKMPKKUIJLV-SKCUWOTOSA-N 503.555 5.227 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 1857747226 BLROENUEVGQICH-MHZLTWQESA-N 537.041 5.846 5 1 KKBF CC(C)=C[C@@H](O)CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356440516 FOKMRTGUQDOQKW-XPSQVAKYSA-N 568.886 10.714 5 1 KKBF CC(C)=CCC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CC=C(C)C)C(C)(C)O)=C(C)C 2356451516 ITKQGMYWKIZFRV-GGCSAXROSA-N 687.109 14.994 5 1 KKBF Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)c1 42892109 DMZNDLZAGFMTCP-UHFFFAOYSA-N 536.596 6.717 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563144 AXVXRSYUPGYFSL-FAVSMALNSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC 85563675 IVBAZNXWBCRCPX-PGKHHPEYSA-O 853.155 12.681 5 1 KKBF endogenous,in-man CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC 85773324 FVXDQWZBHIXIEJ-QLMRABNMSA-O 783.105 11.908 5 1 KKBF in-vivo COc1cc2c(cc1O)[C@H](Cc1cc(OC)c(OC)cc1Oc1cc3cc4c5c(cc(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2 85948152 LQDOCWMCLVQYDS-NDEPHWFRSA-N 680.798 7.307 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C 95913372 DYUUPIKEWLHQGQ-QQYNCUOCSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCOC(C)C)c2cc1OC 105136533 KQBUCSKUSGGGCO-UHFFFAOYSA-N 608.740 5.138 5 1 KKBF COC(=O)[C@@]1(O)C[C@@H]2O[C@]1(C)n1c3ccc(CSC(C)C)cc3c3c4c(c5c6cc(CSC(C)C)ccc6n2c5c31)C(=O)NC4 150570910 SIHPNVHZKXZMMW-RGVLNFNISA-N 643.831 6.938 5 1 KKBF CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284710 YLUSVJDFTAATNS-NXPBQRLPSA-N 600.884 8.970 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3OCc3ccc(Br)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586998940 SRPYMASCZGHHOM-UHFFFAOYSA-N 633.454 7.853 5 1 KKBF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587069570 DPHPUYLLJBRQMA-DVTKWABISA-N 611.481 8.518 5 1 KKBF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 587127118 RWPBLBOXFRPPLO-ZYADHFCISA-N 937.933 5.012 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1OC 587239433 YALGBFJBQQIOMB-UHFFFAOYSA-N 593.643 7.705 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587258075 VVZIHIRQHRTNFO-IGVIHKOPSA-N 836.977 5.769 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c([N+](=O)[O-])c3)c(C)c2c1 587617846 KUYXHPSPSJBFHF-UHFFFAOYSA-N 516.919 5.423 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1cn(C)c(=O)c2cc3cc(OC)ccc3nc12 962984528 FJINREJUJRQTKV-XIFFEERXSA-N 612.082 5.513 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092370 KIHRPIVVUPPPLM-HHDOLNPSSA-N 664.733 8.706 5 1 KKBF CC[C@H](C)COc1cc([N+](=O)[O-])c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1OC 963170103 HVFZPLNALQBIMP-XTNUZHGASA-N 516.900 5.389 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@@H]1c1cccc([N+](=O)[O-])c1)[C@]1(CC(C)(C)C2)c2cccc(Br)c2CCN1C 963282139 WBCCOPSPBGHCHG-DFHRPNOPSA-N 568.468 5.272 5 1 KKBF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 5891818 JTHMNHQWYMUBOV-FWGANANOSA-N 570.598 6.793 5 1 KKBF CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)CSCc1ccccc1[N+](=O)[O-] 26987015 BJMDATBISJMPBM-LDVROUIZSA-N 654.855 5.337 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393649 SVEUMCABKLHKAQ-ZEQRLZLVSA-N 536.654 6.835 5 1 KKBF CCN(CC)Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCCN2)c1 29411641 XEUJVNWKYKXWBP-NRFANRHFSA-N 527.065 6.230 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165293 ZOJBSSVHFSBHMP-JJJSWPRASA-O 572.744 6.656 5 1 KKBF endogenous,in-man O=C(c1ccc(F)cc1)N(C[C@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1 49778172 BDLIUAXYTCOMLC-SVEHJYQDSA-N 720.069 7.813 5 1 KKBF Ic1ccc2[nH]cc(C(c3c4ccccc4cc4ccccc34)c3c[nH]c4ccc(I)cc34)c2c1 96910259 CEVGLZZFTFRZBA-UHFFFAOYSA-N 674.323 9.345 5 1 KKBF O=[N+]([O-])c1ccc(CCCCN2[C@H]3CC[C@@H]2C[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1 100900624 OQVGLYZCDKTGJW-WLNZHLEZSA-N 506.593 6.997 5 1 KKBF COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O[C@]3(CO)C[C@@]45CC[C@@H]6C(C)(C)CCC[C@@]6(C)[C@@H]4CC[C@@H]3C5)cc3c(c12)OCO3 139834388 KFVNSGSGMMBVOZ-ITGUHTALSA-N 629.750 7.959 5 1 KKBF Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21 162602401 XIORYVGXAQRYQA-UHFFFAOYSA-O 647.851 7.656 5 1 KKBF in-vitro CCC1=C(C)c2cc3[nH]c(cc4nc(c5c(=O)n(OC)c(=O)c6c(C)c(cc1n2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccc2ccccc2n1 299871380 YIAZNFVHGDWSNR-NOBLJRNRSA-N 734.857 8.003 5 1 KKBF Cc1c(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980388 WULCUUOKTQYUES-UHFFFAOYSA-N 563.456 5.209 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc([N+](=O)[O-])n(CC(F)(F)F)n4)[nH]c3cc21 587091293 DDLFOHZAATWKBA-UHFFFAOYSA-N 649.494 5.316 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(S(=O)(=O)C(F)(F)F)cc4[nH]3)c-2cc1F 587172666 JOWTWTHFKVRMRA-UHFFFAOYSA-N 812.777 8.290 5 1 KKBF CSc1sc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(I)c1S(=O)(=O)C(C)C 587183509 WTGCQLRIMMFGAH-UHFFFAOYSA-N 732.599 7.082 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587199010 VTUVRAAISOVLLR-UHFFFAOYSA-N 524.964 7.177 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cc3ccccc3c3ccccc23)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471597 DULCKZOBPAGCTI-GKADLSLLSA-N 732.877 9.796 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1c(F)ccc([N+](=O)[O-])c1F)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962695073 CROUZYNJFYNRNG-JOCHJYFZSA-N 522.426 5.697 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CCc3cc([N+](=O)[O-])ccc32)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962705861 HJLMLAAZZGBOOG-LBHUVFDKSA-N 638.671 5.901 5 1 KKBF O=C(O)CC[C@]1(CCC(=O)c2cccs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217893 DHTDUSQWVBMBID-OSPAZUARSA-N 715.693 6.254 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(Br)=COc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241453 SVCYHZGPFDSVAN-JQJBXXCASA-N 700.454 6.341 5 1 KKBF Cc1cccc2c1[C@@H](c1ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853994 LHVWDPXDNQNICX-WBBHLRKXSA-N 615.683 6.657 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356439119 FOUGFFVPRFFMLC-DIPNUNPCSA-N 568.886 10.714 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356707086 YNQCUMWYQVISHF-XPSQVAKYSA-N 568.886 10.547 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295560 WLVQKDOOIBONMH-RPBOFIJWSA-N 518.010 5.638 5 1 KKBF OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(Br)c3)(CC1)CC2 42889830 YSGLRVMBZCLWLI-UHFFFAOYSA-N 507.492 5.903 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135241 ZBJZWJRFGJYPNL-UHFFFAOYSA-N 516.001 6.288 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@@H](C)C4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 82174636 MLCMNQNLIVTZKF-HDICACEKSA-N 501.612 6.333 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563664 YWVSCSFOXQDMHS-MOZFSHPBSA-O 855.171 12.905 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(-c2cc(CN3C[C@H]4CC[C@H](C3)N4Cc3ccnc(-c4ccc([N+](=O)[O-])cc4)c3)ccn2)cc1 100068065 FUTLWZGYIXQWAE-VSGBNLITSA-N 536.592 5.476 5 1 KKBF CCN(CC)CCCNc1nc(N2CCC(CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)CC2)nc2cc(OC)c(OC)cc12 105136549 IHRUFYZBSQWUSW-UHFFFAOYSA-N 621.783 5.055 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 140163578 ATCICVFRSJQYDV-QIZOOMMPSA-N 538.904 13.162 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1c(C)c(-c2ccc(C)cc2C)nc2c1cc(Cl)c1ccccc12 169333934 XSZKEJCWPBDRJK-GDLZYMKVSA-N 503.130 8.569 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2nc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)ccc2CCCc2ccccc2)cc1[N+](=O)[O-] 169709947 BNHGVCXFZQVGJD-UHFFFAOYSA-N 833.009 7.072 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238768643 DLQZTVOIVBOJQC-VFLLYRATSA-N 757.032 11.694 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914490 VYVLSKLPFSBNLJ-UUUIHEOZSA-N 670.851 5.564 5 1 KKBF CC(C)(C)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2n1 587172867 NWFCGBKUXCCDHI-UHFFFAOYSA-N 737.811 8.689 5 1 KKBF CSc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173126 WPENMYZYVVAVGV-UHFFFAOYSA-N 726.809 8.718 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1OC 587238146 GGHBOZRSGCLWPN-UHFFFAOYSA-N 591.667 8.915 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666564 DFSQURZEIXVNDD-UHFFFAOYSA-N 615.668 5.322 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587746158 JLYQWAQYRXYOHP-XRHLQHRESA-N 535.417 5.876 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-] 587859360 IJMZTSUKPAHILP-UHFFFAOYSA-N 513.403 5.184 5 1 KKBF CCCC[C@@H](C)[C@@H](Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943312 VNEOXWQRJDFNCE-IOYAEBLWSA-N 918.848 6.805 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C 936069831 VJASLAGEYVTOGS-WXJBLVLISA-N 532.856 12.328 5 1 KKBF in-vitro Cc1c([C@@]2(c3ccc(Cl)c(Cl)c3)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)oc2ccc([N+](=O)[O-])cc12 962964288 ZZIDRJXRZYPAAW-NDEPHWFRSA-N 591.413 7.918 5 1 KKBF CN(CCCC(=O)O)S(=O)(=O)c1ccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213272 GSPVTEJGHTVBGZ-WLFXDIPCSA-N 774.761 5.218 5 1 KKBF COc1ccccc1[C@]1(c2oc3cccnc3c2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215646 MPKZHMONBDVWFW-MRFARIQKSA-N 743.685 6.493 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cc2ccc(Cl)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221349 XOAPWFDIOGXDCN-YAYIQTBWSA-N 724.097 7.748 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1cc3c(=O)c4cc(C)ccc4oc3nc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963779734 WULMKBHYZQTMHC-PSXMRANNSA-N 601.659 5.988 5 1 KKBF CCC(CC)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(OC[C@@H](O)C(C)(C)C)c1 1857758684 JBXDOJOCNHRRFF-JHOUSYSJSA-N 671.853 7.349 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3[C@@H]4C=C[C@@]2(O[C@@H]2[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)O[C@](O)([C@H](O)C4)[C@]23O)[C@]2(CC[C@@H]3CC[C@@H]4CCc5cc(O)ccc5[C@@]342)[C@@H]1O 2356466998 ZRMNJNFJDGJEOX-UIXZKXOBSA-N 854.997 5.008 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356467864 HLVUXUXYJGWECZ-JJVRMFNMSA-N 747.026 7.507 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356648163 POVGDUDBCMCUCT-OXYUOGFASA-N 903.295 10.258 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3c(cc(OC)c4ooc5cc6c(cc5oc34)C(=NCC6)C2)CCN1C 2356747272 GLWWHEHOVUJGNJ-HHHXNRCGSA-N 576.649 7.379 5 1 KKBF CC(C)=CC[C@@H]1CC=C(CO)[C@H](CCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@@H](CC=C(C)CO)C2(C)C)C1(C)C 2356768329 MSJWGAGMECPCRZ-UYVQAEDUSA-N 707.140 13.651 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]3C[C@H]1[C@H]2CN3C[C@H](C)CC[C@@H]3[C@](C)(O)[C@@H]2CC[C@H]14 2356814612 CJQLJGLXBVOABK-ZEOLSXTFSA-N 772.171 10.746 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)(C)C)=C4C)c([C@@H](C)O)c3C)[C@@H]1C 2356838383 LZLGZHFBGHVYOU-ZDULMQMTSA-N 799.113 12.721 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C)C(=O)NCCCC 72128025 ULLWZCPMDSOVEQ-VCTRWQRLSA-N 663.816 6.172 5 3 KKBF CN(CCCNC(=O)c1c(Cl)ccc2cc3ccccc3nc12)CCCNC(=O)c1c(Cl)ccc2cc3ccccc3nc12 26402150 YNUSBIPOOKRQPN-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1 67809102 DMBXAIHFQXVVDB-WJOKGBTCSA-N 653.563 7.741 5 1 KKBF CCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21 71316871 LYFLWSAVNZXZGH-UHFFFAOYSA-N 507.427 5.293 5 1 KKBF OCCOc1cccc(-c2c3nc(c(-c4cccc(OCCO)c4)c4ccc([nH]4)c(-c4cccc(OCCO)c4)c4nc(c(-c5cccc(OCCO)c5)c5ccc2[nH]5)C=C4)C=C3)c1 150562230 ABUWSSUWLSEFED-UHFFFAOYSA-N 854.960 8.808 5 1 KKBF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586887655 ISXKHXOWTYATHW-GUNSETOZSA-N 520.541 5.990 5 1 KKBF CC(=O)c1ccc(S(=O)(=O)NCc2ccc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cc2)cc1 586944534 LMJPXHRMHAYRSV-UHFFFAOYSA-N 507.575 5.007 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587473402 UBBFKWLTEBRMMI-XMMPIXPASA-N 511.575 5.017 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(C)(C)C)cc3)c(CCN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)c2c1 587620258 BFSOZUMMJMHIQI-UHFFFAOYSA-N 772.968 9.041 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H](C)NC(=O)OC(C)(C)C)c(-c3ccccc3)c2c1 587621103 OITBAEICCJLBMK-KRWDZBQOSA-N 566.636 6.138 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12c1cccc(Br)c1CCN2C 963281217 QOSBQYWDFOIIKM-RSYZWFLXSA-N 549.421 5.387 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@](O)(CO)[C@]2(O)C[C@@H]3CC[C@H](O)[C@H](C4(c5ccc(O)cc5)CCC5(CCCC5)CC4)[C@@H]3O[C@@H]12 2356463101 OQVVEEXTDBSCTA-MYJNALLESA-N 777.911 6.005 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4211637 TWQYJOLYRCDZKM-AHWVRZQESA-N 558.418 5.760 5 1 KKBF COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)c5ccccc5c5ccccc54)c3)c2cc1OC 13795877 DMMULEHMESXRSD-UHFFFAOYSA-N 518.569 5.361 5 1 KKBF CCCCCC[C@H]1C[C@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 15261743 JMNXFZCXVGEDAC-JIMJEQGWSA-O 536.711 5.848 5 1 KKBF COc1cc2c(c3c1c(=O)c1c4ccc(Br)cc4ccc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2 71342083 CTJFETAHFSXAFL-DHIUTWEWSA-N 510.340 5.364 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82075173 IUHJUQIXUYLQSI-QHCPKHFHSA-N 504.612 5.066 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95543381 MSMPZIUSOLTPEU-XTTXARDSSA-N 830.932 9.687 5 1 KKBF FC(F)(F)Oc1ccc(-n2c3c/c(=N\CCN4CCOCC4)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 95571656 OHQMEFVRPLOLGK-KVQDIILNSA-N 560.580 5.400 5 1 KKBF O=C(O)COc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 150544753 RRPOLVCJOIEKAM-UHFFFAOYSA-N 832.906 11.995 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)c4cccc(C)c4[N+](=O)[O-])C3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164042044 RDKUNZAUKIXMCY-MHZLTWQESA-N 646.748 6.506 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714261 USXQLGYBNCFVLQ-WEZIJMHWSA-N 637.848 9.038 5 1 KKBF COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O[C@@]3(CO)C[C@]45CC[C@@H]6C(C)(C)CCC[C@]6(C)[C@@H]4CC[C@H]3C5)cc3c(c12)OCO3 238753088 KFVNSGSGMMBVOZ-GYCHEOQBSA-N 629.750 7.959 5 1 KKBF O=c1c(-c2nc3cc(Cl)c([N+](=O)[O-])cc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110690 HMHQNESNKHMVGB-UHFFFAOYSA-N 516.785 6.039 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(I)cc3)c2c1 587621754 ZEEIMQXJQOCFBZ-UHFFFAOYSA-N 606.398 5.051 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587717276 KTQLQQLSLBAYER-BZQUYTCOSA-N 517.370 6.207 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587745170 GNKIOJOCXCILBQ-ODCWNRFASA-N 515.379 6.016 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1ccc(NC(C)=O)c([N+](=O)[O-])c1OC(=O)c1cc(F)c(N(C)Cc3ccccc3)c(F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676403 KSGKYAGEFSMTRR-HUESYALOSA-N 832.779 8.685 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963045074 XDQBINHSHLTFBB-NDKRRWIDSA-N 701.476 8.245 5 1 KKBF CCOC(=O)CCCCC[C@@]1(c2ccc(OC)cc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227617 CZAIEXWIIGRNPM-NYQVQDRLSA-N 783.787 7.243 5 1 KKBF CCS(=O)(=O)c1ccc(Cl)cc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242181 XAERAQUGDGNUSM-WNJJXGMVSA-N 708.101 6.005 5 1 KKBF CC(=O)c1cccn1[C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccc(O)cc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 1857755292 FAZIRRZAEIWEBN-YMMDKHRRSA-N 546.583 5.063 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)[C@@H](O)CCC1(C)C 2356706608 NBVLTLNEPSZSSA-NYNMBGNJSA-N 570.902 10.483 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4204984 WVMVLLSHBCTVMF-XNMGPUDCSA-N 553.999 5.115 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccc(Cl)cc1 42966938 BFUNRFIFLMHURD-NDEPHWFRSA-N 556.025 7.515 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)[C@H]1c1cccc([N+](=O)[O-])c1 49126201 YPFDGVBHVPSTMI-SNTJVEGBSA-N 508.615 5.542 5 1 KKBF O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)n(C(c3ccccc3)c3ccccc3)c3ccc([N+](=O)[O-])cc23)cc1 49942499 QHDUXLQDEWBAID-UHFFFAOYSA-N 689.790 7.169 5 1 KKBF COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)c(OC)c3ccn21 85995005 DGLRHSMWNDQLRR-UHFFFAOYSA-N 557.555 5.776 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 100781367 JLFOTJPFBATTLK-GKPJXGDASA-N 568.886 11.028 5 1 KKBF endogenous,in-man C[C@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@@H]1C2(C)C 105198175 LJMLXDFVXRXJTG-SPCUFACSSA-N 580.541 8.632 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)sc1Cl 137337444 ZAITVFXCLFCNNJ-UHFFFAOYSA-N 558.909 6.738 5 1 KKBF investigational COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCc3ccco3)c2cc1OC 163914429 OQFJROVUEQJENU-UHFFFAOYSA-N 684.838 7.409 5 1 KKBF COc1ccc(CNc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc3cc(OC)c(OC)cc23)cc1OC 163995890 LVTJJJPWASZHQC-UHFFFAOYSA-N 644.729 5.246 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N(C6CC6)C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165403861 ZKYUUTOZVOYMPI-UHFFFAOYSA-N 964.605 10.915 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627107 CCDOGHPPPHKSTI-BUGIDYBZSA-O 771.094 11.742 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)cc(OC)c4c(O)c5c(=O)cc(C)oc5cc34)c2c1 169646485 IPLCYZORHREOKF-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238760736 OENHQHLEOONYIE-ZRQVXAGGSA-N 536.888 12.606 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 238770914 STJCJBRIXWSMGH-NOXFTYBFSA-N 594.756 7.549 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473182987 FSWJTBGGRGOWRE-DEWYNYOTSA-O 558.764 6.193 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4cc6ccccc6o4)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473183244 RUMHRQROJLSXMB-HRAZTCNMSA-N 556.723 6.027 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587606341 HCTWKKNLGWZGBD-LSYYVWMOSA-N 563.540 5.088 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1c(Cl)ccc(F)c1Cl 587619498 HOYCMZQGXHJEII-UHFFFAOYSA-N 610.403 5.739 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c([C@@H](C(=O)O)c3cn(C)c4ccccc34)c2c1 587620510 DUQDATFJOBCQSD-PMERELPUSA-N 624.675 6.569 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587745166 GNKIOJOCXCILBQ-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587933547 ZTLDEOZLJJQTCI-NYQVQDRLSA-N 672.778 8.741 5 1 KKBF CC/C(=C/c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(C)cc1 587967997 RDSDDFATYVTBBI-PDGQHHTCSA-N 516.553 7.104 5 1 KKBF O=C(Nc1ccccc1)N1CCCn2c(SC[C@]3(c4ccc([N+](=O)[O-])cc4)c4ccccc4C[C@@H]4CN(c5ccccc5)CCN43)nnc21 962628717 BFZHHAHPNBIZTP-JJQXXVEZSA-N 672.815 6.411 5 1 KKBF Cc1nc(-c2cccc(F)c2)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211213 BJZAKBXNPNLQDM-GOOPYHEFSA-N 710.696 7.304 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccn2)(c2cccnc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218560 SXXSVUNKUVMSSN-JCVFDAPQSA-N 694.056 6.204 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])c1 963225018 ADTIYWXIPVGHJG-VBTAUBHQSA-N 776.667 7.046 5 1 KKBF CCOC(=O)[C@H](C)Oc1cc(Cl)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963230415 YAPWAWPYNQFURA-VHXWMSGGSA-N 762.124 6.551 5 1 KKBF CCN(CC)c1ccc2cc([C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(=O)oc2c1 963235926 MAOUPMBCLBVACB-XSEQESSCSA-N 734.718 6.685 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc(F)c([N+](=O)[O-])cc1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772830 ANMMUGDDZJOVKG-NDEPHWFRSA-N 596.409 5.526 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1cc(F)c(F)cc1[N+](=O)[O-] 1772639353 MBGFMXZMWMMYFD-UHFFFAOYSA-N 604.585 6.452 5 1 KKBF COc1cc2c3c(c(=O)oc2c(C2OCCCO2)c1O[C@@H](C)c1ccc(C(=O)OCC[Si](C)(C)C)cc1[N+](=O)[O-])CN(C)CC3 1857583296 WSPKDRFQSGLTLO-IBGZPJMESA-N 640.762 5.768 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356707128 ZMWZXRUZZKSPPM-JUTBFOALSA-N 747.026 7.507 5 1 KKBF CC(C)=CC[C@@H](O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356746784 QWLUKDXGNYMCNT-LDLOPFEMSA-N 552.887 11.743 5 1 KKBF COc1ccc(OC)c(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 773665 PQLFZJZNCVOMOP-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF COc1cccc(CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O 3926343 GJXBUWWIZSSAMP-YETRJBRWSA-N 619.715 6.800 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208512 NZZNEKOHOPCVJI-AGHHOFFYSA-N 549.411 5.119 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCC[C@@H]1OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O1 28759552 RIGYYDBUJVIUEP-RGOZDUJYSA-O 504.669 6.381 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 82135377 OKGRXUUWYXBMCL-UHFFFAOYSA-N 513.573 5.816 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560817 BMEBSYWMLXABAW-MRYWNOOGSA-O 753.035 10.904 5 1 KKBF endogenous,in-man CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)O)C(C=O)=C1CC(C)C 85592899 XHHHZSVUTAZOHH-ZEYPLWLESA-N 636.793 7.282 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O 104367189 WBXYNQBROQPCES-WGZPABFWSA-N 600.884 8.970 5 1 KKBF in-man COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 163967657 KEMQHAIKSVNJBP-UHFFFAOYSA-N 655.800 5.963 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C/C4=C(/c5ccc(Cl)cc5)CCCCCC4)CC3)cc2)cc1[N+](=O)[O-] 195443278 WWAGSXGDZHRSKI-CNZQAGRASA-N 845.532 8.821 5 1 KKBF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587043952 VUHBBUATTDAVDX-JOCHJYFZSA-N 543.601 5.465 5 1 KKBF CCCC[C@@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199664 NHXXCLYSKXPCHX-NDEPHWFRSA-N 541.655 7.772 5 1 KKBF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C2CC2)n1 587229266 CVMNZRCPCIYTHA-UHFFFAOYSA-N 618.646 6.809 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1 587545809 HRORIOCWMYOCSL-OZXSUGGESA-N 523.419 6.814 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC(=O)[C@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587715937 YTFWAGLZNXEDEM-UDGLNKMVSA-N 543.311 5.497 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729721 HYRCZVYNSVLXSY-OZAJXLCCSA-N 519.342 5.847 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1[N+](=O)[O-] 587748183 SNHVNIYHCPNULI-HWRSSNJWSA-N 529.362 5.522 5 1 KKBF CC1(C)COC(CCCC[C@]2(c3ccc([N+](=O)[O-])cc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)OC1 962402948 KGQGPLLKVMTVMU-IKCXEYKWSA-N 691.781 7.453 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cn3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471400 DEFNJZIBSCHCBV-CZNDPXEESA-N 598.615 6.402 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2n[nH]c(-c3ccccc3)n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962565825 BGYPXAAWWMGEMM-QIKUIUABSA-N 696.745 7.276 5 1 KKBF Cc1cc([C@]2(C3CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1F 963243118 ZTHVOKYZUSFJQW-WHMAPKLYSA-N 653.619 6.570 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc2ccccc2c1)C1=C(COC1=O)N3 1772572091 KYSVELYCXLAYBA-LJAQVGFWSA-N 533.580 6.549 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H](O)[C@](C)(O)CCC=C(C)C 2356432479 BMVRDJXDSMPZGO-XRSDMRJBSA-N 570.902 11.104 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154460 VUYUCCZGXRANRR-UPVQGACJSA-N 563.916 5.954 5 1 KKBF O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3c4ccccc4cc4ccccc34)cc(=O)n21 84671396 MRMJNJYLAURTJY-VWLOTQADSA-N 531.555 7.163 5 1 KKBF O=C1CCCN1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 100942002 YBIOLSSAMULSRT-JJNGWGCYSA-N 556.497 7.094 5 1 KKBF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CC(=O)Oc1cccc([N+](=O)[O-])c1)C2 102971691 FMMDBKJNHOXPHT-OAHLLOKOSA-N 523.563 5.005 5 1 KKBF CCN(CC)C(=O)c1cccn1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 103216620 QPVQDENWRGUKCB-UHFFFAOYSA-N 555.469 6.122 5 1 KKBF Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 150544568 PCQJLTSXPRSTRL-UHFFFAOYSA-N 873.711 6.942 5 1 KKBF CO[C@H]1CC(=O)C[C@]23C4=C5Cc6c7c5c5c8c9c%10c%11c%12c(c2c2c%13c%14c%15c%16c%17c%18c%19c%20c(c6c6c%20c%20c%18c%18c%21c%17c%14c%14c(c%12%13)c%11c%11c9c9c%12c8c7c6c%12c%20c%18c9c%11c%14%21)=C6C[C@@]13[C@@H]([C@H]2%15)[C@@]61CC(=O)C[C@@H](OC)[C@]%16%191)[C@H]4[C@@H]5%10 169357182 OEFCVEKORVVPTM-ULGNUXTOSA-N 928.958 13.832 5 1 KKBF CCOCCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](C)OCCOCC)c(C)c4CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c3C 253636522 MQPJVTJRDGCRGX-ZPGRZCPFSA-N 883.192 6.897 5 1 KKBF CCOC(=O)C1CCN(c2ccc(-c3cc4c5c(cccc5n3)C(=O)c3ccccc3-4)cc2[N+](=O)[O-])CC1 587105230 TYMNCOQIPAUOGF-UHFFFAOYSA-N 507.546 5.801 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(Cc3cccc(Br)c3)c2c1 587617386 DXZINKKHSYOPTF-UHFFFAOYSA-N 572.481 6.536 5 1 KKBF CCOC(=O)CCc1[nH]c2cc([N+](=O)[O-])ccc2c1C1(O)[C@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@](Cl)([C@@]1(Cl)[C@@]35Cl)[C@]24Cl 587644952 GLJOEADZKXDIHZ-CEAAISQSSA-N 752.904 6.822 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c(=O)c3ccccc23)c(O)c1 587671251 UPKZCDSAQFWCNP-UHFFFAOYSA-N 698.757 7.142 5 1 KKBF CC(=O)c1ccc(NCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 653726362 CGUHFFDWAQYNQM-XMMPIXPASA-N 521.371 5.350 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](/C=C(\NNc2ncccc2[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213214 GPKKJSLSGIXNCT-QHHFROGLSA-N 819.584 6.593 5 1 KKBF COc1ccc2c(c1OC)[C@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc31)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963778649 SSTIFXLJRDPFGA-PGUFJCEWSA-N 651.075 5.805 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCCCCN=c1[nH]c2ccc([N+](=O)[O-])cc2s1)CCc1cc2c(cc1-3)OCO2 1857617428 XCGBLQHXBIAFOR-UHFFFAOYSA-N 585.662 5.689 5 1 KKBF CCC1=C(C)C2=NC1=Cc1[nH]c(c(CC)c1CC)C=c1[nH]c(c(C)c1CC)=Cc1ccc([nH]1)C(c1ccccc1)=c1ccc([nH]1)=C2 58678177 CSCLPPWUZDVEHY-UHFFFAOYSA-N 605.830 6.216 5 1 KKBF O=[N+]([O-])c1cn(C[C@@H](OCc2cc(F)cc(F)c2)c2ccc(Cl)cc2Cl)c(Br)n1 66078750 KOVGIPBOZDHAER-MRXNPFEDSA-N 507.118 6.097 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C 85489908 HRQKOYFGHJYEFS-OZVMCJBYSA-N 536.888 12.772 5 1 KKBF biogenic,in-vitro Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1F 103220656 NLTICVZZRXZESV-QHCPKHFHSA-N 511.579 5.039 5 1 KKBF CC1(C)CCc2c(cc3oc4c(O)ccc(N[C@@H]5c6c(cc(O)c7c(=O)c8cccc(O)c8[nH]c67)OC(C)(C)[C@@H]5O)c4c(=O)c3c2O)O1 155092098 JOXLBVXLFFBYRB-ANHUGMMASA-N 652.656 5.552 5 1 KKBF CN(C)CCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2ccc3c(ccn3C(=O)OC(C)(C)C)c2)cc1[N+](=O)[O-] 163942416 CYUJDVOHNPYTKV-UHFFFAOYSA-N 954.591 10.047 5 1 KKBF C[N@+]1(CCCCCCCCCCCCCCCC[N@+]2(C)CCC[C@@H]2COc2ccc(C(F)(F)F)cc2)CCC[C@@H]1COc1ccc(C(F)(F)F)cc1 253661113 ZWHOLXWBHSYBNV-FGAYWHAUSA-N 742.974 11.861 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1 255211247 FXILFHWSQWCPCS-UKLSEYIPSA-N 664.949 9.345 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5ccc([N+](=O)[O-])cc5[nH]4)c3)cc2)c1 586880918 QYXPZWDQQIYAMT-UHFFFAOYSA-N 523.457 5.567 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)cs2)cc1 587013742 AQOFIFBCROGJRH-UHFFFAOYSA-N 508.607 6.721 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccc(OCc4cccc(Cl)c4)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587068882 BEKPGDBJXREJHC-AWNIVKPZSA-N 615.041 8.248 5 1 KKBF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccccc4-c4cc(O)c5c6c(O)cc7c8ccccc8c(=O)c8ccc(c9ccc2c4c95)c6c87)[C@H]1[C@@H](c1ccc(O)cc1)O3 587314778 IQFBALICBFLIIG-QHUVTBNBSA-N 904.880 7.386 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H]3CCCN3C(=O)OC(C)(C)C)c2c1 587620941 JQMLOSUJBDXESA-LJQANCHMSA-N 530.603 5.266 5 1 KKBF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 587627635 GHKGCFSESRDOLK-GGAORHGYSA-N 562.422 6.972 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1cc(OCCCC(=O)O)ccc1-4 962646331 ZLITWNCFUMJFMX-UQBZXYDISA-N 820.942 9.711 5 1 KKBF COc1ccc([C@@]2(c3cc(C)cc(C)c3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963025969 RMJDNMGPGLRGFS-LFGICVIVSA-N 579.700 6.752 5 1 KKBF C[C@@]1(c2cccc(OC(=O)c3ccccc3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227684 QSJNKLRMWQSLLV-NXVGIJDASA-N 715.671 6.952 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2c3ccccc3cc3ccccc23)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241450 STAAOZDQZQRSQQ-NXVGIJDASA-N 749.654 8.581 5 1 KKBF COc1ccc2cc3c(=O)n(C)cc([C@@H]4c5ccc(C)cc5C[C@H](CC(=O)O)N4C(=O)OC(C)(C)C)c3nc2c1 963915100 KVVLBQBPVHTUSW-NGOKVRLYSA-N 543.620 5.130 5 1 KKBF C/C=C1/C[N@@+](C)([O-])[C@H]2Cc3c4n(c5ccccc35)[C@]35[C@@H]6C[C@@H]7/C(=C\C)CN6CC[C@]3(c3ccccc3N5[C@@H]7C(=O)O)[C@H]4C[C@H]1[C@H]2C(=O)OC 1772601745 WCPGHVYZEYNHDM-ZNHVELOESA-N 660.815 5.281 5 1 KKBF O=C1Nc2ccc(Cl)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(Br)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857559180 XBBYYOZAYBPBSY-SKTIGWRFSA-N 629.898 6.581 5 1 KKBF COc1ccc2cc3cccc(O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@@H]5CC[C@@]6(C)C(=CCC7=C6CC[C@@]6(C)[C@@H]([C@@H](C)CCC[C@H](C)C(=O)O)CC[C@]76C)C5(C)C)O[C@@H]4CO)c3cc2c1OC 2356642417 GREYSGACWOEHJO-BVYVUGFXSA-N 855.122 9.778 5 1 KKBF CCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O 2356707098 YQLYHOSTKBHJCE-SOFBILEFSA-N 953.264 7.937 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356771504 ZHJIWERYMKQKHH-BAKJODQPSA-N 715.028 9.401 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 775417 UTZBKXXYMWJHHT-UHFFFAOYSA-N 529.402 5.733 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3ccc(Cl)cc3nc12)CCCNC(=O)c1cccc2cc3ccc(Cl)cc3nc12 4392508 XVLGZKWUMUSSKL-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF COc1ccc(-c2cc(-c3cccc([N+](=O)[O-])c3)c3c(ncn4c(=O)c5cc(Br)ccc5nc34)n2)cc1 49756543 CCTRDBGJTUZFOT-UHFFFAOYSA-N 554.360 5.804 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2nc(-c3ccccc3)cs2)cc1 72177942 JPQMBINQJXXPIY-HSZRJFAPSA-N 505.397 6.837 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 95619565 QWVMSYBGKWZIIE-JAVDSIAXSA-N 552.887 11.673 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C/C2=C[C@@H](C)[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 98209659 YRMDXLDAZBQLBK-RARPCGBGSA-N 568.886 10.403 5 1 KKBF in-vitro COc1ccc(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190663 MVLUTBIWWXDWLJ-DWEPYNOVSA-N 541.677 7.334 5 1 KKBF O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc([131I])c(=O)c([131I])c-2oc2c([131I])c(O)c([131I])cc12 150340107 VDNLFJGJEQUWRB-CJXAGYTBSA-N 989.683 9.001 5 1 KKBF in-man O=C1[C@H]2[C@H](C(=O)N1CCCCN1CCN(c3ccc(Cl)cc3)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 150558528 VAWOSJDTOWTKRO-KZNYZXKZSA-N 730.308 8.019 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165203449 LLWYWTHWAPJOFM-UMSFTDKQSA-N 888.415 8.360 5 1 KKBF CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)NCC)C(CC)=N1 169716176 GOVUFOVJPSPZAS-XPSQVAKYSA-N 691.917 7.718 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)C1 255199675 BIAXCAJWQUJNIG-LVCLHELHSA-N 861.170 8.251 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C\C1=C(C)C[C@@H](O)CC1(C)C 255242886 NBZANZVJRKXVBH-LAIDHWGYSA-N 552.887 11.433 5 1 KKBF CO[C@H]1C[C@@H](C)Cc2c3oc4cc(Br)ccc4nc-3cc(c2=O)NC(=O)/C(C)=C/C=C\[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@@H](C)[C@H]1O 299844167 GRRRVBFXHGBGOJ-DEKUHXBDSA-N 698.611 5.516 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c-2cc1F 587172612 ILUNRSZIVUDLQO-UHFFFAOYSA-N 750.688 7.757 5 1 KKBF COC(=O)[C@H](c1cc(-c2cccc(OC)c2)c2oc3ccccc3c2n1)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587363530 SUAUKCCOJOBVSQ-FIPFOOKPSA-N 556.571 5.991 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587573789 DBEHXXPHLGBWJS-RPLLCQBOSA-N 547.564 5.060 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587577077 QXFMYCJYXOIWLV-IGKIAQTJSA-N 513.458 5.582 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c(OC)c1 587744753 FJTYTIJXKBPVAP-RZFZLAGVSA-N 545.361 5.708 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747113 MAQSNZOFGWTGEQ-PWECECGKSA-N 529.362 5.390 5 1 KKBF O=C(O)C[C@]1(Cc2ccccc2Nc2c(Cl)cccc2Cl)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963018849 LNUSCNZLKPQZPL-BAOFOTJISA-N 677.588 7.797 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@H]2Cc2c(F)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076629 HPXQGDSHUGLNIY-IKAZGZEBSA-N 946.281 9.176 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171870 BZVQJHOQRHABGT-RNAHPLFWSA-N 570.007 7.241 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(Cl)cc2F)(c2ccccc2CN2CCC3(CC2)OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214644 KSRPRTREYJFTMO-AINMFIOTSA-N 865.267 7.892 5 1 KKBF CCOC(=O)[C@]1(C[C@H]2OCCc3ccccc32)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227697 QTWOUPRGVJVWEL-QWTIHQBASA-N 723.691 5.932 5 1 KKBF C[C@@]1(c2ccc3c(=O)cc[nH]c3c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230221 XBANLRDRNPBUIA-JADSYQMUSA-N 662.611 5.574 5 1 KKBF O=C(COc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1)Nc1ccccn1 963233902 KYPAWJLZNBXESR-BFGHFXMOSA-N 731.674 5.971 5 1 KKBF COc1ccccc1[C@]1(c2cccc(CN3CCC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963235939 MDMODJYBDPMZDL-OFGIETDASA-N 756.768 6.975 5 1 KKBF Nn1c(SC[C@@]2(c3ccc(Cl)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nnc1-c1ccc([N+](=O)[O-])cc1 963242322 YBEKJIKSEPPVAV-GUFBGCBBSA-N 865.237 7.039 5 1 KKBF CCc1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)o1 963731997 RTEWWYFDQXWZBM-XIFFEERXSA-N 579.609 5.808 5 1 KKBF COC(=O)C[C@H]1Oc2ccc(OC)cc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@@]21[N+](=O)[O-] 1772635141 SHUJKAXDXQNKRA-CSNUFPMASA-N 620.658 5.641 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@H](O)CC1(C)C 2356465554 ZAYHYNGKERKFHJ-ZPGRZCPFSA-N 570.902 10.771 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356483141 XUVZSAFURDVSTH-HKGQQODZSA-N 568.886 10.954 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccccc1OC 4204833 MGEWISXGJGSYAP-ILBGXUMGSA-N 509.946 5.064 5 1 KKBF O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 14977742 ZJYUNUBZTZJVIS-UHFFFAOYSA-N 544.543 5.390 5 1 KKBF COc1ccc2c(c1)c(-c1c3c4c(cc5c(c4c4ccc(OC)cc14)OCO5)CCN3)c1c3c(cc4c(c32)OCO4)CCN1 28969834 ORORFDPGSXPOAI-UHFFFAOYSA-N 584.628 7.377 5 1 KKBF biogenic O=[N+]([O-])c1cccc(Cn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1 29551605 WIGQMGLGKXXZJZ-OUDZLNJNSA-N 549.627 5.003 5 1 KKBF COC(=O)[C@]1(O)[C@](C)(O)c2cc(OC)c3cc(C)c(O)cc3c2[C@]12Oc1cc3c(cc(OC)c4cc(C)c(O)cc43)c(C)c1O2 84757259 SQKDBCWVGPHQAS-GVBYMILNSA-N 612.631 5.249 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558526 SMIXWIPQRZURJV-GMLOEBGYSA-O 809.143 12.464 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562650 LQGLSURTFNDIMU-JXUGAEHWSA-O 861.219 13.577 5 1 KKBF endogenous,in-man CCc1c(O)c2c(=O)c3c(O)cc(O)c4c3c3c2c(c1O)c1c(O)c(CC)c(O)c2c(=O)c5c(O)cc(O)c(c5c3c21)C4c1ccc(O)cc1 85854043 LDCNJPNLJUFYSL-UHFFFAOYSA-N 670.626 6.171 5 1 KKBF Cc1noc2c1N=C(c1ccc([N+](=O)[O-])cc1)C[C@@H](c1cc(Cc3ccc(O)c([C@@H]4CC(c5ccc([N+](=O)[O-])cc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 95549519 FTODSNDNUAGOQP-FQLXRVMXSA-N 738.757 8.799 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 101225753 DNSUNIVBNFRDPO-NZDHSCANSA-N 586.902 6.501 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)Br)c(Cc3ccccc3)c2c1 587617367 DRODBYPBPDQYRV-UHFFFAOYSA-N 566.380 5.921 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(C)C)c(-c3ccc(Cl)cc3Cl)c2c1 587617399 FDRKEEHVHFUQAP-UHFFFAOYSA-N 548.448 7.058 5 1 KKBF Cc1c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587691405 FSVWDZYZYMUBFK-OZAJXLCCSA-N 556.819 6.566 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1cccc(COc2ccc(C)cc2[N+](=O)[O-])c1 587868248 JMYTWNXUMLNYCA-UHFFFAOYSA-N 512.444 5.457 5 1 KKBF Cc1cc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 962574670 VIKDUNHSMICKNO-KUFVUHJUSA-N 612.642 6.246 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719446 TWDUHNDDYCJPCM-XKLAZABPSA-N 680.752 7.265 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(C2CCNCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963090904 ZCTNFRAPPMKJGI-RCDGGPPNSA-N 789.778 7.794 5 1 KKBF CCCCOc1ccc([C@@]2(c3ccccc3OC(C)=O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213269 GSBLJMPIMXZAJJ-VVXVWDIVSA-N 787.778 7.865 5 1 KKBF Cc1ccccc1CC[C@@]1(c2cccc(C)c2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233507 JZDDYBIHNKFLLB-JYBRNLSSSA-N 727.770 8.271 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2cc([N+](=O)[O-])ccc2OCCCC)N1C(C)=O 963329418 OAGAXFXCHHBMHU-IGVZRYHESA-N 776.821 5.666 5 1 KKBF CN(CCN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1)Cc1ccc(-c2cc3cc([N+](=O)[O-])ccc3[nH]2)cc1 1857537675 DGNBINASHIPSIH-UHFFFAOYSA-N 577.734 7.421 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)ccc1Cl 1857746689 FAENQDAISVUCOZ-UHFFFAOYSA-N 625.493 6.373 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)C6=CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]3C 2356830010 JCXQFRPDDOJVIT-UVUWAQAYSA-N 797.053 11.864 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)CCCN1C(=O)c2ccccc2C1=O 25990724 RQFWJKXRIVLGMF-SKYZXBIZSA-N 676.902 5.668 5 1 KKBF CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(CC)c6CC)c(CC)c5CC)C(CC)=C4CC)[C@H](CC)[C@@]13CC 58609449 KZRLWZDZXYKABK-JFZQCQCWSA-N 632.893 10.097 5 1 KKBF CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 100362029 UWJNOGKUXBZYRM-QLWXXVCSSA-N 607.729 6.851 5 1 KKBF CSc1ccc([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 103171709 KRPRZNKUHCQEFZ-DEOSSOPVSA-N 517.592 6.704 5 1 KKBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103218482 UBPDTCOVBPLUNJ-FESLSTPNSA-N 529.896 5.637 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)CC(F)(F)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253839163 HJXFDANMNAMSKA-UYKXDTSASA-N 997.139 7.743 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC[C@@H](O)C2(C)C)C(C)(C)C[C@H](O)C1 255261294 QOPRSMDTRDMBNK-IMWCLGDQSA-N 568.886 10.547 5 1 KKBF CC(C)=CCC[C@@H](C)C/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)/C=C/C[C@H](C)CCC=C(C)C 255272649 VCBGPHCUVKXFAF-MJCFTVFDSA-N 540.920 13.098 5 1 KKBF N[C@@H](Cc1c[nH]cn1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299857404 CTRPHDCBMGIYEE-QNGWXLTQSA-N 766.909 10.555 5 1 KKBF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C(C)C)cc1 586933051 LXXGTDMZOREBAJ-YTTGMZPUSA-N 654.701 5.157 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 586948866 PLKZHOLONYRNBL-UHFFFAOYSA-N 593.459 6.589 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(/C=C/c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587121894 GUJALDVNZSRDEH-ORCRQEGFSA-N 764.510 9.892 5 1 KKBF C[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)n1nc(C(F)F)c(Cl)c1C(F)F 587129331 IFTRKEOSBUTEOJ-JTQLQIEISA-N 600.912 7.179 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)c-2cc1F 587172635 IWMDDYSQVMLVEZ-UHFFFAOYSA-N 804.608 8.667 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c1)CC2=O 587473377 SXHUKEYDPYRQBE-HHHXNRCGSA-N 516.550 5.988 5 1 KKBF Cc1noc2nc(C3CC3)cc(C(=O)Oc3c(-c4ccc(Br)cc4)[nH]c4cc([N+](=O)[O-])ccc34)c12 587644135 NSWQMVDCYLEXOS-UHFFFAOYSA-N 533.338 6.447 5 1 KKBF COC(=O)c1ccc(Br)cc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213046 FWALSEOKRYPRJH-XTEPFMGCSA-N 718.469 6.108 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(CN3CCCCC3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222118 KHLYJUKKTHTAKT-WEZIJMHWSA-N 678.698 6.544 5 1 KKBF O=C1C[C@@]2(c3ccc(F)cc3O1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963226726 PUROLQUHMYKTAR-OGVWKLGRSA-N 655.547 5.161 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 963613724 VUMIOMBKDOTQEB-AYQRIRACSA-N 633.747 9.665 5 1 KKBF CCCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccc(C)cc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772582537 SFDBKIOHMOCAFD-LUYPYDKDSA-N 863.430 8.172 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 2356479787 DJOWTWWHMWQATC-SHBKHTNSSA-N 602.900 8.713 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356778220 PEXNTENPZQOUIE-KAHIVTMUSA-N 701.092 13.959 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)N(C)c4ccccc4)ccc3n(C)c12 26276153 ABLGANNHQYLVBY-UHFFFAOYSA-N 509.610 5.115 5 1 KKBF COc1ccc(CNC(=O)c2cnc3c(O)cccc3c2Nc2cccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)cc1 49605369 AVAXTYAVJSNACV-UHFFFAOYSA-N 598.015 6.437 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(F)cc2)N1 102254596 QXYNGCFTJKFGPN-QHCPKHFHSA-N 521.530 5.489 5 1 KKBF CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 103072277 WGZKIIQYDIJYAA-VUKKNECJSA-N 532.667 6.006 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)NCc2ccccc2Cl)c(-c2cccc([N+](=O)[O-])c2)n1 105164270 PQHFKHIWCMJKCY-UHFFFAOYSA-N 533.972 5.265 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169355812 UEFHFKKWYKVLDC-NOLHOIEUSA-N 941.088 6.433 5 1 KKBF in-man CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627327 OSENYEYGNWDIMS-BUGIDYBZSA-O 771.094 11.742 5 1 KKBF Cc1ccc(-c2csc3ncnc(SCc4nc5ccc(Br)c([N+](=O)[O-])c5[nH]4)c23)cc1 587038733 QPECDGRSGDGZSZ-UHFFFAOYSA-N 512.414 6.506 5 1 KKBF CCCOc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587172376 GXUOYQOHQMSIEN-UHFFFAOYSA-N 817.691 9.548 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4nc(Br)c[nH]c-4n3)c-2cc1F 587172665 JOJUFEKOPUCBRL-UHFFFAOYSA-N 761.587 7.500 5 1 KKBF COc1cc(OC)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587173389 ZLVLDGLAIAFPDZ-UHFFFAOYSA-N 740.767 8.013 5 1 KKBF COc1cccc(-c2cc(C[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)nc3c2oc2ccccc23)c1 587362328 HJCYERIMTGGERT-DLFZDVPBSA-N 584.584 7.309 5 1 KKBF Nc1c([C@]2(c3ccc(Cl)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587546750 KLXSMKZQHYOXSZ-QDPGVEIFSA-N 528.904 6.188 5 1 KKBF CCOC(=O)Cc1c(CCC(=O)c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618394 PFEKQTGGTKASDN-UHFFFAOYSA-N 644.500 5.569 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(-c3ccccc3)c2c1 587618463 RBPRIWGDRAKYGP-UHFFFAOYSA-N 578.444 6.982 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587677139 GWLVCYVBODTXFA-MCFWBGNESA-N 575.232 6.413 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717027 WPFUSVPXEHKLTL-ZLOXQWCVSA-N 555.391 7.431 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(OCC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962667182 BRPIIUVYBSEHQN-JGCGQSQUSA-N 650.606 6.689 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12CC(C)(C)CC1=C2[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc2N1 962994669 NBVZQAZCTJWSIW-PDRJUJFWSA-N 707.227 8.471 5 1 KKBF Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OCCCCn3ccnc3)c2)cc1Nc1nccc(-c2cccnc2)n1 1857655876 SMUIUUIKJMXBAL-UHFFFAOYSA-N 564.606 5.807 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C2C(C)(C)C[C@@H](O)C[C@]2(C)OC1 2356575162 CYOFIOWDSAGDAB-SHKHCKGFSA-N 584.885 9.616 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356722286 BVQZFYCQXRWKGU-CYAOVYSGSA-N 570.902 10.627 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OCC)C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]3C 2356790712 FWXRGSXOHLBNIA-WSODODHYSA-N 931.272 14.044 5 1 KKBF O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 27439542 RSEIEKCQQOZPPH-MHZLTWQESA-N 521.485 5.170 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@]3(C)O2)C(C)(C)C[C@@H](O)C1 95619561 WEJIOGMJJWSQFC-MFIDPPMCSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(Cl)cc2)N1 102254582 WLESKPMIWQYVED-HSZRJFAPSA-N 537.985 6.003 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 105150371 VONSKHNVMPAIPX-UHFFFAOYSA-N 604.711 6.516 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164063205 GPGYAQGQRNLGNN-UHFFFAOYSA-N 674.802 7.144 5 1 KKBF COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@H]23)cc1 195292354 SSIWVYBQEYMNGF-YSSMVSIISA-N 692.724 6.810 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@]5(O)C(=O)OC)C(/C=C\C(=O)O)=C4C)c(C)c3C=C 238771261 OYRGCMOQMWWDSF-IQMCJOEYSA-N 602.647 5.820 5 1 KKBF COc1ccc2c(ccc3c(-c4cc5c(cc4OC)-c4c(cc(O)cc4OC)CC5)c(O)cc(OC)c32)c1 473131827 PJPNKQNHGYEFTE-UHFFFAOYSA-N 508.570 6.871 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@H](C)O1 586969644 YJJBSPDOGPKXLJ-OALUTQOASA-N 659.724 6.694 5 1 KKBF O=C(O)c1cc2[nH]c(-c3oc4ccccc4c3CSc3cccs3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587010919 JTNGJXBKNSFPDZ-UHFFFAOYSA-N 616.676 8.612 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587053353 DBYXYBQQHTUGAZ-QFIPXVFZSA-N 595.987 6.071 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4cc(Br)c(OCc5ccccc5)cc4[nH]3)cc2)nc1C(F)(F)F 587119481 WVAHKHXJEIOZAS-UHFFFAOYSA-N 572.341 6.743 5 1 KKBF Cc1cc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)ccc1-c1ccc(C(=O)O)c(F)c1 587144358 JAEQJFUCALQGRL-UHFFFAOYSA-N 600.558 7.325 5 1 KKBF CNC(=O)c1cccc(-c2cccc(Cc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c1 587232620 WNWAPVQPHVBXGC-UHFFFAOYSA-N 595.611 6.462 5 1 KKBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C 587238891 HGEVVXCOPLFLFE-FTPJEQOWSA-N 625.678 6.400 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)CC2=O 587464959 ZWPVVMJFLYPHTL-HSZRJFAPSA-N 517.525 7.271 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@H](C(=O)O)c3ccc(C(C)C)cc3)c2c1 587618433 PRWHEGHWDSIDDQ-MUUNZHRXSA-N 634.110 7.546 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@H]1c1cc(Br)c(F)cc1[N+](=O)[O-] 961752943 WUMFAFBFCNAKAK-NRFANRHFSA-N 506.372 5.737 5 1 KKBF COC(=O)c1ccc(N2CCN(C[C@@]3(c4ccc(C)cc4)c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])c1 962635081 TUXWCTZYQVUQBF-NBWQQBAWSA-N 686.762 5.205 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@@]31CC(C)(C)CC2=C1[C@@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N2 963047858 QBMWRNMRVBNJAK-NDKRRWIDSA-N 582.104 7.499 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(Cl)cncc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221022 JOYXUCAKKPCOEE-JYFHCDHNSA-N 651.415 6.260 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2-c2ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 963613729 VUMIOMBKDOTQEB-NKYRCRMTSA-N 633.747 9.665 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356413488 YIOITWWNPDVREV-WUWHKSOCSA-N 602.900 8.569 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@@H](O)[C@H](O)CC1(C)C 2356517036 UKZNVYFIFVPGRZ-SIODBZCASA-N 588.917 9.390 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)CO 2356525707 YTGUIAOQSPZCKW-XXSAGVDUSA-N 596.805 5.476 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)OC 2356765283 ICSVGZGOGZESCK-UHFFFAOYSA-N 600.972 12.636 5 1 KKBF COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1nc(C)no1 27657932 RIXLZRBJGRFRFF-KRWDZBQOSA-N 636.506 5.760 5 1 KKBF CC(=O)N1N=C(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)C[C@H]1c1ccc([N+](=O)[O-])cc1 49695459 IZYIKPZPTUNLEY-LJAQVGFWSA-N 585.628 6.708 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@@H]3C 85599272 PROPHBCDMQAJMH-NJYKBQSOSA-N 606.679 6.299 5 1 KKBF endogenous,in-man COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2cc(OC)c2cc(O)ccc23)c2cc(OC)c3cc(O)ccc3c2c1OC 85936504 DPBXUMRHNZGPCT-UHFFFAOYSA-N 598.604 6.840 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)[C@@H]1O 85953152 UWZLPMMHZRFPKY-AZYYESKLSA-N 600.884 8.478 5 1 KKBF COC(=O)C1CCN(c2cc(Cl)c(C(=O)Nc3cc(-c4nc5ccccc5s4)ccc3OC)cc2[N+](=O)[O-])CC1 95585162 KNUWGELIUSZQRV-UHFFFAOYSA-N 581.050 6.175 5 1 KKBF O=C1CCCN1c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(Br)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2 96914194 KLBQBNGSKHRAMA-UHFFFAOYSA-N 624.542 8.879 5 1 KKBF O=C1S/C(=C\c2sc(SCc3ccccc3)nc2Cl)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 103288474 VETPANFXUXONEZ-YVLHZVERSA-N 504.014 6.234 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NCCC1=CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104960956 FXXAPOMCQUDWRB-XMMPIXPASA-N 550.706 5.757 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCc3ccccc3)c2cc1OC 163923976 MYUYVBOSPOLSMV-UHFFFAOYSA-N 694.877 7.816 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c%22c4c7c4c9c(c%10%14)c7c%15c%18c%21c7c%224)[C@@]2(C1)[C@@H]%20[C@@H]1C2=C%19[C@@H]%17[C@@H]4C7=C2[C@H]2[C@@H]1[C@@H]3C5=C1[C@H]2c2c7c(c-%12c3c2[C@]12C[N+](C)(C)C[C@]62[C@H]8[C@@H]3%11)[C@@H]4[C@H]%13%16 253803575 FSDQXCDUDGIUJZ-VGLXTOQKSA-N 877.018 11.963 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)CCC[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)CCC[C@@]1(C)O 255281783 XSRJYLAAFZNEGM-HPLZOGFXSA-N 604.916 8.937 5 1 KKBF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)o1 586923714 RZMVWRONNWLJLS-UHFFFAOYSA-N 622.615 5.431 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)nc3cccc1c23 587105324 YMOPTTNADKCONU-QCDSWUKFSA-N 540.531 6.099 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257251 ZUVWNKUKZQKZDX-BYBOYEDMSA-N 901.846 6.223 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(=O)c3cc(C)ccc3O)c2c1 587618007 LLUXUALGGNZVKT-UHFFFAOYSA-N 592.029 6.451 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3[nH]nc([N+](=O)[O-])c3Cl)c(=O)c3ccccc23)c(O)c1 587661679 ARUMNEOAZXXUFO-UHFFFAOYSA-N 538.992 5.149 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587744046 CKHAKSOCDAYALR-QCWYSWKSSA-N 511.347 5.716 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1[N+](=O)[O-] 587746749 LCSYAWPXAWZEQZ-MQNRADLISA-N 512.379 5.855 5 1 KKBF CCOc1c(-c2ccccc2)c(-c2ccccc2)c(OCC)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943598 KELKLEJBGWIWFB-UHFFFAOYSA-N 539.401 7.727 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2cccc3ccccc23)(c2cn(CCCCCF)c3cc([N+](=O)[O-])ccc23)N1 963174176 FRCIBVKPEKLRJR-UVMMSNCQSA-N 654.060 8.406 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCc3c(C(F)(F)F)cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218275 QVHAIXGTAHBYBB-CMVGPNDKSA-N 675.572 6.678 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(CN3CCCCC3)c2)(c2cc(F)c(F)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229322 UUFOCMDRXWWVFN-BIMBCEMMSA-N 808.766 8.164 5 1 KKBF CC(=O)[C@@H](CS(=O)(=O)c1ccccc1)[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230168 WNVVASVGQDYHFO-WNTALZMFSA-N 729.720 5.363 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2([C@@H]3C=CC[C@H]2C[C@@H](C(=O)O)C3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237259 OBBIEJQXFZRXSK-MGIHPYGISA-N 655.616 5.351 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12 1772594250 QFFNOWYVXMLFST-XIFFEERXSA-N 772.077 7.527 5 1 KKBF COc1cc2c(cc1OC)[C@H](Cc1ccc(Oc3c(OC)c(OC)cc4c3cc3c5c(cc(OC)c(OC)c54)CCN3C)cc1)N(C)CC2 1857631296 OSISYQYKHDDIAV-PMERELPUSA-N 664.799 7.601 5 1 KKBF COc1ccc([C@@H]2CC(Cn3c4ccccc4c4nc5cc(Cc6ccc7nc(-c8ccccc8)c(-c8ccccc8)nc7c6)ccc5nc43)=NN2C(=O)c2ccc(Cl)cc2)cc1 1857773305 LXQQTUQFECUZSK-DYVQZXGMSA-N 840.387 11.911 5 1 KKBF COc1c(O)cc2oc3cc(O)c(CC=C(C)COC(C)=O)c(O)c3c(=O)c2c1CC=C(C)CCC=C(C)C 2356442912 UOQPQEKMOLGUPY-UHFFFAOYSA-N 536.621 6.359 5 1 KKBF CC(C)=C[C@H]1C[C@@](C)(C=Cc2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 2356478768 QSAFXQIKPWJREW-YJDVNGEMSA-N 620.610 7.038 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C[C@H](O)CC1(C)C 2356521700 ISCBDXCFSQTDNI-VNFJPAQBSA-N 570.902 10.483 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1C(C)(C)CC(=O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)CC(=O)C[C@]1(C)O 2356732759 UQPJAOBKQRHNHL-DEQCHUKUSA-N 600.884 9.065 5 1 KKBF CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc([N+](=O)[O-])c3c2C1 26819481 NQVLFDYQESLZSG-LHEWISCISA-N 650.824 7.785 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\C2CCCCC2)cc1 27646580 VJIHORYXHRMMPJ-MUGXBBEHSA-N 513.472 8.414 5 1 KKBF CN(CCCNC(=O)c1cccc2nc3cccc(F)c3nc12)CCCNC(=O)c1cccc2nc3cccc(F)c3nc12 28766853 MWSAQBSQHGNWIJ-UHFFFAOYSA-N 593.638 5.029 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)cc1 28868395 JHUPLBIKBMNTMN-MHZLTWQESA-N 584.604 5.832 5 1 KKBF C[C@@H]1COc2c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn1c23 29128331 GOBKLWRPUGDESX-MZNJEOGPSA-N 593.011 5.265 5 1 KKBF CC1=CC2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C 39698418 QSZGCTKUYOOTPS-UHFFFAOYSA-N 508.578 5.609 5 1 KKBF biogenic CCCC[C@H](CC)CNc1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc2cc(OC)c(OC)cc12 82127465 MUMBCSSDBILJQC-FQEVSTJZSA-N 522.650 5.510 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=C[C@@H](O)CC1(C)C 85839932 DKHPMPVMENETGL-BRUMFHHPSA-N 552.887 11.599 5 1 KKBF endogenous,in-man Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCN(C)CC2)cc1Cl 95585400 VYORSAKQRKOOSR-UHFFFAOYSA-N 522.030 5.837 5 1 KKBF C[n+]1cccc(-c2c3nc(c(-c4ccc[n+](C)c4F)c4ccc([nH]4)c(-c4ccc[n+](C)c4F)c4nc(c(-c5ccc[n+](C)c5F)c5ccc2[nH]5)C=C4)C=C3)c1F 95614850 TXKFDHUOUANSRJ-UHFFFAOYSA-N 750.804 7.178 5 1 KKBF CCc1cc(C(c2c[nH]c3ccc([N+](=O)[O-])cc23)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc2cc(C(=O)c3ccc(OC)cc3)oc12 96932440 SPZXCPBUXRDUNM-UHFFFAOYSA-N 614.614 8.194 5 1 KKBF COc1cc2nc(N3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105115958 HJEUFFRPZPAZGA-UHFFFAOYSA-N 610.593 5.457 5 1 KKBF CCCC[C@H](C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCCC 169359506 KVAYGODBHUQGIV-LYWOHPCHSA-N 775.878 5.515 5 1 KKBF CC[C@H]1OC(=O)/C(C)=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C 169368810 NWWWPZAAFHQJNV-BPWIPQDMSA-N 745.911 5.082 5 1 KKBF CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NC[C@H]4CC[C@H]5C[C@@H]4C5(C)C)c([N+](=O)[O-])c3)o2)cc1 206782223 CCHWFEKBCAOKME-GPXNEJASSA-N 620.707 5.980 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4c(F)cccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 218541547 WXYGKYZQVDDFIJ-UHFFFAOYSA-N 949.974 9.793 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)[C@@](O)(CC)[C@]1(C)O 253636500 IXGZSAHNDPPSBQ-ITXGAAIQSA-N 812.021 7.329 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-] 253638018 NDAKSRSNKJZZLT-URZIEALYSA-N 755.058 8.514 5 1 KKBF C/C=C/C[N@+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N@+]8(C/C=C/C)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@H]6[C@@H]7C[C@H]%108 299810180 MFAVIEVPUXJCNM-GZHDMKBFSA-N 694.964 6.448 5 1 KKBF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5c6cccnc6c6ncccc6c5[nH]4)(C3)C1)C2 587088059 IJOMGNFDPHRGAM-HMLYOGAWSA-N 531.447 6.061 5 1 KKBF CCc1c(-c2ccc(Br)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620559 VJVODGRJUHBTFB-UHFFFAOYSA-N 548.390 6.017 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2cccc([N+](=O)[O-])c2)o1 587859042 BDOQIBVKBOZHLT-UHFFFAOYSA-N 502.310 6.024 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 587864584 PLIUIRNXYWVPGS-UHFFFAOYSA-N 631.588 7.105 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-] 587866093 FLUKBJBCBOTLTA-UHFFFAOYSA-N 562.526 5.674 5 1 KKBF COc1ccc(CCN(C(=O)c2ccccc2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1OC 653716061 ZCZVPDMICCKIKT-LJAQVGFWSA-N 545.636 5.487 5 1 KKBF COc1ccc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 962934950 KYNBDJQQPHOEMY-ANCBCGPOSA-N 695.512 5.512 5 1 KKBF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCC2OCC(C)(C)CO2)(c2c3ccccc3cc3ccccc23)N1 962958751 UYACGDXBNZHWBS-ZTUXGFDNSA-N 546.755 8.602 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(C(F)(F)F)nn2C2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241594 WDZIGZPHOVIJSG-LITSAYRRSA-N 707.618 6.889 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)C1CCCCC1 96023033 JVNCTPPQBAQENR-XPSQVAKYSA-N 731.935 7.733 5 3 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 85955017 YMNKXGQZDVGTFM-RFDHWQTDSA-N 600.884 8.970 5 1 KKBF endogenous,in-man COc1ccc(CCN(C)c2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105191101 CPQXKAXDBZQHHO-UHFFFAOYSA-N 527.606 6.025 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O 169636630 WEELHWARVOLEJX-AQIQZVKRSA-N 717.044 9.957 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](C(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 254132082 JCHKLFCNHHFXFB-NBVMMLHESA-O 607.966 7.115 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c6c6c%24c%21c(c86)c6c9c%11c(c%18c%16%12)c%206)[C@H]5[C@@H]5C6=C%25[C@@]%238C[N+](C)(C)C[C@]89C8=C6c6c5c4c(c-%14c6[C@H]%15[C@H]8C=%17[C@@H]9[C@H]%22%19)[C@@H]2[C@H]%13%10)[C@@]73C1 299807583 FZJKQOLMUSCAPT-FQFUOPMWSA-N 872.986 11.690 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587012785 ZMRORASEVYMIPU-STWVUXQISA-N 550.953 5.009 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3OCc3cscn3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587029122 IGKSJKGAYACCBT-UHFFFAOYSA-N 561.575 6.547 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587077691 YGEMMUOCUNLJIX-HHHXNRCGSA-N 551.942 6.115 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587199620 KEWUBSGKCLJRTF-VWLOTQADSA-N 547.568 6.109 5 1 KKBF O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1 587268987 GGDVDQNWJCZJGQ-UHFFFAOYSA-N 531.516 5.558 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587390962 TUGGBTJKERUMPK-JGCGQSQUSA-N 610.579 5.672 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccc(Cl)c3)c2c1 587617304 DAZCGCGFJRYYQR-UHFFFAOYSA-N 514.947 5.100 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c(-c3ccccc3)c2c1 587620997 NCQPTNHXSIHQSQ-OAQYLSRUSA-N 606.701 6.667 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(COc4ccc([N+](=O)[O-])c(C)c4)c3)c(=O)c3ccccc23)c(O)c1 587665924 UASZCFKKAAVZDZ-UHFFFAOYSA-N 578.625 6.099 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587721996 XKWKYUPFTFWLCK-ODCWNRFASA-N 517.370 6.207 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587743221 ABXKXCHVGYROGN-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF COc1ccc(OC)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1OC 587926713 LLGRJNRIAKQLEL-UHFFFAOYSA-N 538.512 5.538 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962656259 ACJUPRHHVHQEJI-KYJUHHDHSA-N 533.625 5.389 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962721232 WRLQLIJIBGMDTF-GKCOYCRUSA-N 727.768 7.745 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963094743 ZIRHSQCTSNSIAM-QILUUYGXSA-N 982.194 12.177 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(N1)C(c1ccc([N+](=O)[O-])cc1)=COc1cc(O)ccc12 963174032 FSTZEUUBHYZJJM-XUZZJYLKSA-N 532.858 5.249 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@]2(CCCC[C@H]2c2sc([N+](=O)[O-])cc2[N+](=O)[O-])N1 963192048 YAYMWFDZYQLXHY-KDDHCUDTSA-N 519.885 5.389 5 1 KKBF Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1[C@@]1(C(Cl)(Cl)Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226662 OYNTVSLFCSOSEU-WLMPYFOXSA-N 874.901 8.959 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(Br)cc2Oc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242237 XRBCPTSXRNNKIT-BZKUTMRRSA-N 752.530 8.113 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc([N+](=O)[O-])cc1)(c1cnc3ccccc3c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772762 ADHXPRQPJFHDKE-BHVANESWSA-N 612.642 6.201 5 1 KKBF COc1cc([C@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cc([N+](=O)[O-])c1I 963928799 OQCPGUVXDPTKDD-NRFANRHFSA-N 620.835 5.440 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@+]1(C)CCO)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@+](C)(CCO)CC3 1772605188 CCADKWHCTNBQGS-HTYFRFGRSA-N 712.884 6.177 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCN(C)CCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857601336 DQMWLRAUCMTUIM-VHEBQXMUSA-N 613.751 7.315 5 1 KKBF COCO[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)[C@@](C)(O)C1 2356283885 FNGCAJLOBCLUNP-BOTFLOHMSA-N 630.954 10.226 5 1 KKBF CC(C)=CC[C@@H]1CC=C(CO)[C@H](CCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@H](CC=C(C)CO)C2(C)C)C1(C)C 2356768298 MSJWGAGMECPCRZ-CIHHIEFNSA-N 707.140 13.651 5 1 KKBF CCC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 26483820 DXNZWTKABFCNFQ-BHVANESWSA-N 648.760 7.978 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O 28524509 UFIAGUICOZKHHJ-LQFQNGICSA-O 642.971 7.385 5 1 KKBF Cc1c(CN(CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc([N+](=O)[O-])cc2)n1C 28897752 XYQPKINWQKRNDB-UHFFFAOYSA-N 624.088 5.674 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12 29207833 BLJDSTMKMJSVJU-UHFFFAOYSA-N 668.846 5.834 5 1 KKBF CCOP(=O)(OCC)[C@@H](Nc1ccc(Cc2ccc(N[C@@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OCC)OCC)cc2)cc1)c1ccc([N+](=O)[O-])cc1 49708910 WQOWHMGUCUSCFU-VSJLXWSYSA-N 740.687 9.847 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC(c2ccccc2)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 49783623 MIJWCYKANKKZTR-LJAQVGFWSA-N 526.589 5.768 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 59745691 BIWLELKAFXRPDE-KKNUEAKSSA-N 540.920 13.386 5 1 KKBF in-man COc1ccc(OC)c(-c2cnc(-c3cnc(NC4CCCCC4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163472 ZENOSBKDEYGCGI-UHFFFAOYSA-N 517.611 6.604 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)c([123I])c(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 150612894 QCZMLQMQBDQJPV-ZIOFQCKGSA-N 626.348 5.686 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@@+]3(Cc4ccccc4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 261153801 PMDWRQSBVADLQY-GMXHJGIBSA-N 769.046 8.061 5 1 KKBF O=C(O)c1cc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587073212 GXDDSHLSPWRYAC-UHFFFAOYSA-N 536.971 6.773 5 1 KKBF Cc1cc2[nH]c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccc(F)cc3)nc2cc1[N+](=O)[O-] 587166797 JGNZCSRTARQGMA-SANMLTNESA-N 536.563 6.741 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587265300 VTUCMNVCZACTMR-CYBMUJFWSA-N 560.460 6.233 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587749677 FCKSCGBWALEHAK-ADKRDUOOSA-N 567.455 7.420 5 1 KKBF COc1ccc2c(c1OC)[C@@](Cc1ccc([N+](=O)[O-])cc1)(c1ccc3ccccc3c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675068 GQOMKWAQDGPNNM-PGUFJCEWSA-N 626.631 7.969 5 1 KKBF CCn1ncc([C@@]2(C(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963220000 UXQNWRNMCGLZLA-UKJJDJLKSA-N 663.590 5.503 5 1 KKBF Cc1cccc2c1[C@@](c1ccc(-c3ccccc3)cc1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854005 LLMFBHSWPQCUOM-QTQRRKOQSA-N 578.665 7.499 5 1 KKBF O[C@@H]1CC[C@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c(c-8c8c%18c%17c%17c(c%19c%20c%21c%22c%23c%24c%25c%26c%27c%28c(c5c(c6%10)c5c%28c%25c(c%13c%24c%14c%22c%16c%17%21)c%115)CC%27=C([C@@H]%20[C@H]%23%26)[C@@]%192C1)[C@@H]%18[C@@H]3[C@@]41C[C@H](O)CC[C@]871)[C@@]9%15%12 1857741896 FGFVZUYXCJJQFG-VQBPAHNXSA-N 860.927 12.792 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158658479 WLODZZFVZOPJFO-NCRNUEESSA-N 788.946 7.174 5 3 KKBF CCCN(CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21)CC[C@H](C)[C@H]1CC=C(C)CC1 66258741 QWFONOAMEWOARC-XCZPVHLTSA-N 548.728 7.025 5 1 KKBF O=C(CSc1nc2ccccc2c2nc(=O)c(-c3ccccc3)nn12)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1 73196311 MGJOKQCJWFLGEP-UHFFFAOYSA-N 573.722 6.575 5 1 KKBF CC/N=c1/cc2oc3cc(NCC)c(C)cc3c(CCC(=O)NCCCCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@@H]43)c-2cc1C 87515654 VWNYWMQTGMMBAE-PVXKBRBGSA-N 676.928 5.568 5 1 KKBF in-vitro C[C@H]1C[C@@H](C)CN(c2nc(-c3ccc(NCC(=O)Nc4nc5ccc([N+](=O)[O-])cc5s4)cc3)nc(N3C[C@H](C)C[C@@H](C)C3)n2)C1 103197323 ITAUOUHHUSLTMR-YSFYHYPLSA-N 629.791 6.072 5 1 KKBF CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 150590993 MYXOSHHXRWCJCA-HNJRQWSBSA-N 818.953 6.083 5 1 KKBF Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2S[C@H]1/C=C/c1ccccc1 150592837 AJWWQCKGFSVCKX-NPGNKPOCSA-N 686.819 8.216 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165409797 FODHFYMEZCHEEG-UHFFFAOYSA-N 901.958 9.885 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC 169627245 NMZPKOLBGDRIKW-AJTXRPGUSA-O 767.062 11.294 5 1 KKBF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587164606 XOLQYHWOJRHLOV-NDEPHWFRSA-N 523.520 5.635 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 587549292 ZGNQCIOUUSYTSO-RPLLCQBOSA-N 538.339 6.889 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(OC)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663786 QTJZVRQOHJYTJJ-UHFFFAOYSA-N 516.598 6.082 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](c1ccc([N+](=O)[O-])cc1)(c1cnc3ccccc3c1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630851 SXVDICCQYQWXLG-GMCHKSTQSA-N 567.598 5.884 5 1 KKBF CC(C)c1cc(O)ccc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227746 FBKJWBNTQYQUMY-JDXGNMNLSA-N 639.617 6.387 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857558182 CIEVGPGQEZAYQS-NZXXESNDSA-N 635.084 5.231 5 1 KKBF CCCOCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857594994 XNBWJNPKVMJOPH-LBGGBARHSA-N 751.925 7.733 5 1 KKBF CC(C)=CCC/C(C)=C/C[C@@H]1Cc2c(OCCCNC(=O)c3ccc([N+](=O)[O-])cc3)cc(=O)n(CCCO)c2CC1(C)C 1857616066 NJXQITBHHYYNLI-LIUIRDFASA-N 593.765 6.162 5 1 KKBF Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2[N+](=O)[O-])c1C(=O)NCCc1c[nH]c2ccccc12 1857630727 GCDSEBJNJKSRFF-UHFFFAOYSA-N 527.968 5.510 5 1 KKBF COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@@H]1c1ccc(OC)cc1OC 5581844 PRRIZHZWKVBNTL-HSZRJFAPSA-N 574.586 5.174 5 1 KKBF C[C@H]1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC[C@H]4C)cc3nc2c1 26501412 AFTOIBDEHJTNKF-ZRZAMGCNSA-N 515.702 5.794 5 1 KKBF CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCc2ccccc2)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 27524698 UOMOHJAKYWEQPS-VHLSYNQFSA-N 524.573 6.660 5 1 KKBF CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(CC(=O)O)c4CCC(=O)O)C(CCC(=O)O)=C3C 32786298 UHKZSWAPQUEURH-UHFFFAOYSA-N 654.720 6.421 5 1 KKBF endogenous,in-man CC[C@@H](C)Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174728 VBCALNCLCRLYEB-CYBMUJFWSA-N 500.411 7.360 5 1 KKBF COc1cccc(N(C[C@@H](Cn2c3ccc(Br)cc3c3cc(Br)ccc32)OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 96938482 JLKFICCBWCAKGT-XMMPIXPASA-N 703.409 7.147 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 163914954 WYLSQGQDUREZEA-UHFFFAOYSA-N 762.874 8.834 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5nc(N)sc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165357981 JCIXBPGMXFVUJO-UHFFFAOYSA-N 969.631 9.192 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@H]1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255218236 HQKXJKWPYCCNJO-XIBAPYPHSA-N 602.900 8.809 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 255235360 MMYRDQLKHIDOMP-CNOQTMRJSA-N 618.899 7.673 5 1 KKBF CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@H]1[C@H](C(=O)OC[C@@H](O)C[N+](CC)(CC)CC)[C@H]2C[C@H]3[C@@]1(C=C2C(C)C)CC[C@H]1[C@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)CC)CCC[C@@]13C 299839657 SWDNMCZTBOWFIO-WWVBPPGASA-N 893.325 6.386 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCc1ccccc1 587203178 JDJVYEMMFBRMDI-OAQYLSRUSA-N 508.918 5.226 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(=O)C(F)(F)F)c2c1 587618073 NJHNZVJBICUEND-UHFFFAOYSA-N 553.902 5.951 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830949 GEHMOMLEASIXSA-OUQHYPROSA-N 628.497 8.324 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2n[nH]c(-c3ccccc3)n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962565813 BGYPXAAWWMGEMM-FJQKOURKSA-N 696.745 7.276 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]([C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)C1 963012947 HOSXTHWBNOJQAI-LNOJOOMQSA-N 566.702 5.959 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1 963061411 BGGJDJBBHKNHHL-RCXVBCEZSA-N 601.612 5.064 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963087758 BIDKEIWIIGCODL-FPCLRPRSSA-N 657.191 8.905 5 1 KKBF Nc1cccc(Br)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239265 OTOHTDQIBBWXMS-RPLLCQBOSA-N 675.448 5.903 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356619398 GFPJSSAOISEBQL-ATUKEALCSA-N 552.887 11.817 5 1 KKBF C/C(=C1/N=C(c2cc([N+](=O)[O-])ccc2Cl)N(C2=CC=C(Cl)CC2)C1=O)c1cc2ccccc2oc1=O 1628940 MBDXRJNIATYDCP-UCQKPKSFSA-N 522.344 6.175 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 29130628 KAMMMQZZCHKHEB-KWLHKINFSA-N 732.834 6.695 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+](C)(CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82181602 XOAILEHFAIIFAK-UHFFFAOYSA-N 750.834 5.730 5 1 KKBF CC(C)C[C@@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 84713118 BXNKGKQCPVSZQB-OTGPHFSISA-N 628.129 6.097 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85561530 IZLVDNQKJADVHL-XIRCADDZSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CC(/C=C\[C@]12O[C@@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 85999908 HSOIPJLINDKQOV-POFISGQVSA-N 568.886 11.028 5 1 KKBF in-man COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3cccs3)c([N+](=O)[O-])cc2Cl)CC1 98207833 HDEDVIXSWBFUIT-UHFFFAOYSA-N 582.038 5.496 5 1 KKBF in-vitro COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198829 CRIBLYKOHCGQJT-UHFFFAOYSA-N 525.590 6.472 5 1 KKBF O=C(O)c1cc2nc(-c3ccc4oc(=O)ccc4c3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586919041 XOLBILJVQUKIAU-UHFFFAOYSA-N 516.465 5.618 5 1 KKBF CCOc1ccc(C(=O)N2CSC[C@H]2c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587043353 PVPRYPGZTRZZML-MHZLTWQESA-N 607.644 6.131 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(Br)cc(OC(F)(F)F)cc4[nH]3)cc2)nc1C(F)(F)F 587117781 GJQUVAYPFSXHQR-UHFFFAOYSA-N 550.213 6.063 5 1 KKBF O=C(NC1(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236528 MBRQWTHZSUUEAL-UHFFFAOYSA-N 555.591 6.858 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257047 SYPDLVRXTVNTOT-DHMWWSMLSA-N 857.395 5.799 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587263205 KQVBRBVFFSRARG-SECBINFHSA-N 518.242 5.483 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587269386 BUCXTEGMKRZSMR-UHFFFAOYSA-N 570.517 6.482 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C)ccc3O)c(C(=O)c3cccc(F)c3)c2c1 587620154 QEHGXUUNSHDBTR-UHFFFAOYSA-N 575.574 5.937 5 1 KKBF O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 653791310 HYAOZFVPIKDIIN-FOZGUINQSA-N 549.946 5.894 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963192754 VHPPXJCDSBPKAO-NBWQQBAWSA-N 679.081 7.180 5 1 KKBF COC(=O)[C@@H]1C[C@]2(CN1C(=O)OCc1ccccc1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963211051 ADWXUOSSNLVKES-PJWSZRIZSA-N 752.689 5.248 5 1 KKBF COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c(O)nc1ccccc12 1772617998 UTNZTKXNTBTXTL-UHFFFAOYSA-N 550.040 6.215 5 1 KKBF CCOc1ccc2cc([C@@H]3CC(c4ccc([N+](=O)[O-])cc4)=NN3C(=O)CCCC(=O)O)c(Cl)nc2c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c2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@H]1OCc1ccc([N+](=O)[O-])cc1 2356862726 HIXIARAILBPEQH-PDQXIQDISA-N 659.648 6.429 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccccc1F 4274989 CIXWAWVRHSOVGS-LOSJGSFVSA-N 501.555 5.124 5 1 KKBF Cc1c(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F 28386221 GWUBKTSOKMYJPQ-DEOSSOPVSA-N 590.612 5.120 5 1 KKBF O=C(O)CCCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCCC(=O)O)s2)s1 28466213 FQTQYVDHMBTSKX-UHFFFAOYSA-N 516.644 7.055 5 1 KKBF CO[C@]1(C)[C@@H](N(C)C(=O)c2ccccc2)[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 72190227 IIQIEMHSDLLZQA-HMIWSCSGSA-N 570.649 5.907 5 1 KKBF investigational CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560725 XRKOURBHCPRURX-OSDDFXMNSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5-c1cc(OCCO)cc(OCCO)c1)CC4(C)C)cc3-c1cc(OCCO)cc(OCCO)c1 95539253 IXNZVPVLEOVIKK-UHFFFAOYSA-N 762.904 6.174 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95613318 NREREUAMJGGNIM-GAUQSRBSSA-N 802.878 8.907 5 1 KKBF O=C(CCN1CCCCCC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCCC4)ccc3c(O)c2c1 169716216 QHJIOCDIBRXPGZ-UHFFFAOYSA-N 546.712 5.813 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(O)c(OC)c(OC)cc4c(=O)c3c2O)cc1OC 238787293 WGZOLBVZNBDPKN-QFIPXVFZSA-N 590.581 5.295 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl 253636769 BEWOOQVZCJXCHR-CRKOEVGVSA-N 733.954 10.005 5 1 KKBF O=[N+]([O-])c1cc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3Cc3ccco3)[nH]c2cc1Cl 586966039 ZOJPDHLZTCZVLC-UHFFFAOYSA-N 501.355 5.970 5 1 KKBF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587113616 QOFNNCKECCYPAG-WJOKGBTCSA-N 601.537 6.263 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cccc([N+](=O)[O-])c2[nH]1 587200446 IGXHXUSNNJAGHG-NDEPHWFRSA-N 599.688 7.088 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2c3cccnc3c3ncccc3c2[nH]1 587226916 VNOXQRJHUGNDJJ-LJAQVGFWSA-N 555.682 8.065 5 1 KKBF O=C(Nc1cccc(Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587244650 QUSTZEMDMVULPG-UHFFFAOYSA-N 547.618 7.611 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2-c2cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587484039 RIHFFXMTSXIAER-GWHBCOKCSA-N 664.713 9.800 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3CC(=O)c4ccc5c(c4O3)CCCC5)cc2OC)c([N+](=O)[O-])c1 587534349 ZDTZOPDWMURAEJ-NDEPHWFRSA-N 580.659 6.012 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccccc2F)c(Br)c1 587618974 AAQDKMUTJJHAFZ-UHFFFAOYSA-N 626.460 7.130 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587692088 AUPWRRWSMLKJJW-WPCRTTGESA-N 506.155 5.372 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717919 XWHVUAFBVMDILV-IPQOISQHSA-N 525.296 6.931 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1cc(OCCCC(=O)O)ccc1-4 962700175 FXHVONDGPKAMRA-BRDLVIKLSA-N 819.760 8.721 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Sc2nc3ccc([N+](=O)[O-])cc3s2)c([N+](=O)[O-])c1 963154297 XRNNUQYDGCXXMZ-PXNSSMCTSA-N 615.671 6.056 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)N1C(=O)c1ccccc1 963450396 UAIIARSLPZQODV-REWPJTCUSA-N 525.439 5.216 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cc3ccccc3c3ccccc13)(C(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807111 ISDUBLWCFDVXCA-PGUFJCEWSA-N 608.616 7.565 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ccc([N+](=O)[O-])cc3)c3ccccc3F)nc(Cl)nc21 963928507 MIDGBRBPLQTEDY-LJAQVGFWSA-N 559.001 6.168 5 1 KKBF O=C(OCCOCCOCCOCCOCCOCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)c1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1 1857615214 OOUOIHIPABXBDL-UHFFFAOYSA-N 966.078 9.010 5 1 KKBF C/C=C1/CN2CC[C@]34c5ccccc5N5[C@H](C(=O)O)[C@H]1C[C@H]2[C@]53n1c2c(c3ccccc31)C[C@H]1[C@H](C(=O)OC)[C@H](C[C@@H]24)/C(=C\C)C[N@@+]1(C)[O-] 1857628080 WCPGHVYZEYNHDM-UNSVIIDJSA-N 660.815 5.281 5 1 KKBF CO[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C(C)(C)O 2356521418 XCMALDFBCVFQOU-LDLOPFEMSA-N 582.913 11.368 5 1 KKBF CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@]12C 2356862663 DUSHICSIWBCOHK-ALRSFTFVSA-N 594.793 9.316 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 2482172 QZLXJAZOBRHMQS-UHFFFAOYSA-N 542.375 6.213 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053179 ULYBSQTYRYUARA-RBBKRZOGSA-N 519.863 5.555 5 1 KKBF COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)cc2)cc1OC 49917744 DTQFYQCJCBYDQS-UHFFFAOYSA-N 565.670 6.160 5 1 KKBF O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 66100033 QGRVKPWIIXOXKU-UHFFFAOYSA-N 502.531 5.271 5 1 KKBF C[n+]1c(-c2cccc(OCCCCCCCCCCOc3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21 95539747 DAWKOMSECZQNCW-UHFFFAOYSA-P 771.022 10.190 5 1 KKBF O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc(O)cc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 98085473 YNPMZALNNAVHAN-UHFFFAOYSA-N 629.106 5.693 5 1 KKBF COc1cc([C@@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H](OC(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC 150576098 UBBNRNVRCCQRIH-PJOJJWDTSA-N 731.754 7.611 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 163921702 LBVRLFOUFCDDGO-GDLZYMKVSA-N 687.842 5.883 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(OCc3ccccc3)cc2[nH]1 586948479 IXPPGCCBMJNXGZ-UHFFFAOYSA-N 514.563 5.826 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)c1 587004392 WHYVNNOLZJPELF-ALCCZGGFSA-N 546.337 6.536 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c1 587055900 RHFJMMKWQKEGKO-HSZRJFAPSA-N 558.016 5.061 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(O)nc(O)nc4[nH]3)c-2cc1F 587172398 HTRJCBVAVPMAQX-UHFFFAOYSA-N 714.689 6.197 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587226408 SYXTWBIKONKFMA-PGUFJCEWSA-N 707.783 9.251 5 1 KKBF Nc1c([C@@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587328366 JWJLEFFOJXSGOG-SVEHJYQDSA-N 544.922 6.724 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587663784 QSEGXDOWKGFABC-UHFFFAOYSA-N 514.582 5.772 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1OC 587866186 FYIGSOBKUSUHBD-UHFFFAOYSA-N 562.526 5.674 5 1 KKBF O=Cc1ccnc(-c2cc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)ccn2)c1 963217274 PMPDAHKSBRMUAA-CDZUIXILSA-N 687.621 5.828 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(CN3CCCC3)c2)(C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219437 HNEPPJBZGRXAFI-MVNOZWHVSA-N 746.817 7.889 5 1 KKBF NCCC[C@@H](C(=O)O)[C@]1(c2ccccc2-c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221233 XCAQEZBQRXXQOE-DGBBCRQLSA-N 772.767 6.819 5 1 KKBF COc1ccc(NC(=O)C[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)c1 963227720 DRDAALDQDUIGCT-GOOPYHEFSA-N 712.668 5.730 5 1 KKBF CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccc([N+](=O)[O-])cc1)c1oc2nc3c(c(-c4cccs4)c2c1N)CCc1ccccc1-3 963242385 PPESOHXLXPWJBU-IJENORETSA-N 626.782 8.761 5 1 KKBF CC(C)CCCCCCCCCCCCC(=O)O[C@@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451309 SMVNSSOKBDSFTH-QHCPKHFHSA-N 506.687 8.423 5 1 KKBF biogenic CCCCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 26727279 UYAKCQCCXMIWMQ-QNGWXLTQSA-N 691.917 7.505 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc(Cn3cnc4c(N[C@H](CO)Cc5ccccc5)nc(Oc5ccc6c(c5)CCC6)nc43)cc2)cc1 29048903 SLMNKJDMINFVHV-PMERELPUSA-N 612.690 6.746 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCCc3cccc(F)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105191145 XQGQDZOZZOAOPO-UHFFFAOYSA-N 566.445 7.943 5 1 KKBF C[C@@H](c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 203962459 SREBAAOBARFNMD-LJAQVGFWSA-N 844.818 9.201 5 1 KKBF COc1c(OC[C@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206914970 ZNEMPMRHVDFJNF-FQLXRVMXSA-N 692.894 6.129 5 1 KKBF CC[C@H]1C[C@@]2(C[C@@H](CC)N1Cc1ccccc1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1 253664377 BZVYNWIKIPFNTB-YHAGOPNASA-N 526.637 6.156 5 1 KKBF COc1ccc(C(=O)Nc2ccc(-c3ccc(OC4CCN(C)CC4)cc3)cc2)cc1-c1cccc([N+](=O)[O-])c1 299838381 QHMIXJYKBCEGFW-UHFFFAOYSA-N 537.616 6.663 5 1 KKBF COc1ccc2nc3ccc4ccn(C[C@@H](O)CN5CCC(C6CCN(C[C@H](O)Cn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377819882 DPAPEWUYBPAMKW-ZPGRZCPFSA-N 776.982 7.862 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](O)c3ccc(Br)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586997797 VCGQIPRKGSUTBN-AREMUKBSSA-N 557.356 5.689 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc5nc(O)[nH]c5cc4[nH]3)c-2cc1F 587173328 YDTZJGCXTJOOQO-UHFFFAOYSA-N 736.739 7.578 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587373288 IGRPVKKWQSBDPR-UHSQPCAPSA-N 545.544 6.162 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c1)CC2=O 587494874 MIAWAAPWOYXZHT-OAQYLSRUSA-N 537.575 6.629 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1cccc(C(F)(F)F)c1 587619262 FRQAAOZYRXJCRU-UHFFFAOYSA-N 591.520 5.312 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccncn2)cc1 587620713 FJQXHORCOHXWQS-UHFFFAOYSA-N 531.550 5.018 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3[N+](=O)[O-])c(N3C(=O)c4ccccc4C3=O)c2c1 587621335 UERDHRHFIIQPFK-UHFFFAOYSA-N 613.564 5.261 5 1 KKBF COC(=O)c1ccc(Br)cc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213042 FWALSEOKRYPRJH-XCZPVHLTSA-N 718.469 6.108 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@H]2O)CC1(C)C 2356473327 BIAXCAJWQUJNIG-PYPLTLPJSA-N 861.170 8.251 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356706289 AOPBWKXNULORDB-DIPNUNPCSA-N 566.870 10.756 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)C)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356752916 DPLWWCUUIYTESL-ACEXITHZSA-N 639.021 12.376 5 1 KKBF O=C(Nc1cccc(-c2csc(Nc3ccc(Cl)cc3)n2)c1)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1 17546120 PRYZFYUUYPMCTI-UHFFFAOYSA-N 518.904 7.386 5 3 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc(OC)c(OC)cc1Cl 28654314 BGHJDQDOCFQTIP-VSGBNLITSA-N 620.511 7.114 5 1 KKBF CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl 49932119 BEWOOQVZCJXCHR-UHFFFAOYSA-N 733.954 10.005 5 1 KKBF CC(C)NC(=O)CN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 95612923 VTOPURJRXKVYKS-IGMAAULYSA-N 754.844 6.560 5 1 KKBF O=C(O)[C@@H](Cc1ccccc1)Oc1c(I)cc(-c2c3ccccc3cc3sc4ccccc4c23)cc1I 95613740 RRJCXTSVGUPFHD-RUZDIDTESA-N 726.373 9.159 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 98209361 ISHBHDBCVQRMDY-AWAGXUHOSA-N 715.028 9.733 5 1 KKBF in-vitro COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2)cc1OC 150571918 XIIWMUVNEJCNLY-RUZDIDTESA-N 632.054 7.913 5 1 KKBF Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N/CCCCCCC23CCCCN2CCCC3)cc1 299839181 RWPYPIHGTGMDON-OEXHGEGMSA-N 619.804 9.412 5 1 KKBF O=c1c2ccccc2[nH]c2c(-c3c(-c4ccc(Br)cc4)[nH]c4ccccc34)c3ccccc3n12 473084574 RVEAYOADNPODPC-UHFFFAOYSA-N 504.387 7.512 5 1 KKBF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586887656 ISXKHXOWTYATHW-HYDGNGQDSA-N 520.541 5.990 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(C(F)(F)F)cc(C(F)(F)F)c2[nH]1 587053814 GXPKXNSDBZPIRL-OAHLLOKOSA-N 508.806 6.289 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587091700 HZNURFXBNJIXBI-UHFFFAOYSA-N 565.420 5.179 5 1 KKBF CCOC(=O)CCC(=O)Cc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619045 YSSWUYQYIAYTGT-UHFFFAOYSA-N 644.500 5.770 5 1 KKBF C[C@]1(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008135 CSZBBJYVSDYYSJ-DHIFEGFHSA-N 573.049 6.135 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cc2ccc(Cl)cc2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221337 XOAPWFDIOGXDCN-SCAVLVJOSA-N 724.097 7.748 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(Br)c2)(c2ccc(Cl)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222681 ZXLALUOWLNSSKG-DWEWYUIOSA-N 788.966 8.316 5 1 KKBF CCN(CC)CCCNC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC(=O)NCCCN(CC)CC)c3c(=O)c12 1772584771 MWDKXQRDTAXIJE-UHFFFAOYSA-N 736.951 6.090 5 1 KKBF CCN(CC)CCCN=c1c2ccccc2n(C)c2c1oc1ccc(OCC3CC[N+](C)(C)CC3)cc12 1772590978 HQHQEIZGUVNSMT-UHFFFAOYSA-N 503.711 5.576 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857541789 WYUQBQYXHFALDV-VRAYXWLRSA-N 613.751 7.170 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4cccc(F)c4F)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857545520 NMMMTKJQTALXPM-UHFFFAOYSA-N 540.514 5.354 5 1 KKBF O=[N+]([O-])c1cc(CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)c(Cl)c2)cc([N+](=O)[O-])c1 1857605640 UMPFBJCNBKSNGN-UHFFFAOYSA-N 502.339 6.350 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356462791 FMUTWECJHLYSSS-COZYGUBDSA-N 705.124 13.427 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356834088 JZJGPIHZAQJIQQ-ALGZZFEFSA-N 845.226 13.969 5 1 KKBF C[n+]1c2ccccc2c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c2ccccc21 5579277 QKBPMAMXDWUYQF-UHFFFAOYSA-O 534.621 5.056 5 1 KKBF C[C@@H](CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[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 95607592 WANDWRZREYOUTL-RUBVNWSBSA-N 794.942 6.401 5 1 KKBF O=C(NCCn1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cc2c1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 103166640 ADJCHCDRPWOCSI-UHFFFAOYSA-N 565.430 5.831 5 1 KKBF CC[N+]1(CC)C[C@]23C4=C5[C@@H]6C7=C8C9=C%10c%11c(c%12c%13c%14c%11[C@H]%11c%15c%16c%17c%18c%19c%20c%21c%22c%18c%18c%23c-%22c%22c%24c(c4c4c%25c%24c%23c%23c=%25c(c%13c%13c(c%15%14)c%17c%18c%23%13)[C@H]%12[C@H]42)[C@]24C[N+](C)(C)C[C@]52C7=C([C@H]%21[C@H]%224)[C@H]%20[C@]8(C1)[C@@H]([C@H]9%11)[C@H]%19%16)[C@@H]3[C@@H]%106 169293210 NGNGGBPHDITQSP-UFHCDCDCSA-N 905.072 12.654 5 1 KKBF CN(CCO)c1cc(N2CCN(CC(=O)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] 169300465 QZGIGJXKTRWVOT-VJXCZNEOSA-N 984.198 5.110 5 1 KKBF CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)Nc2ccc(Cl)cc2Cl)[C@H](C)[C@@H](O)[C@]1(C)O 169355274 JSJDBSVULAHENA-PIHLINDFSA-N 927.917 5.586 5 1 KKBF COCCOCCOCCN1C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@H]68 299812945 RUVYRIQIZSSHIP-FWOHJGTFSA-N 915.963 14.302 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183386 XJMJYCQXHDYCMY-ZMXGZRKYSA-O 537.120 5.632 5 1 KKBF CC(=O)NC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCC(C)CC1 587234132 GXCAIGHFEAPRJK-UHFFFAOYSA-N 525.561 5.386 5 1 KKBF C[C@]1(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]2C(=O)Oc3ccccc3C2=O)CC(=O)c2ccc3c(c2O1)CCCC3 587512961 QGPZCTPYNPAJGH-OIZHIJAMSA-N 525.557 5.790 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573726 CQASGCREYTXKBC-ABYGYWHVSA-N 511.486 5.383 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666880 UTFMVWDMQHCTFN-UHFFFAOYSA-N 641.750 6.874 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587748224 SUNYNCMUQYGDSC-WZQKQDCOSA-N 535.369 6.492 5 1 KKBF COCCCN1CCc2ccc(OC)cc2[C@@]1(c1ccc(Cl)cc1)c1oc2ccc([N+](=O)[O-])cc2c1C 961329334 YRMPVYJSTBBDKH-LJAQVGFWSA-N 521.013 6.498 5 1 KKBF O=[N+]([O-])c1cc([C@@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)ccc1OCc1ccc(Cl)c(Cl)c1 962626172 GJZNZXBMJCNCSI-VVFBEHOQSA-N 560.481 7.317 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@H](c2cc([N+](=O)[O-])ccc2OC(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963077177 OMILBIXHSUVHPL-VHFKIGOXSA-N 790.640 8.539 5 1 KKBF C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)ncc2[N+](=O)[O-])c1 1772583604 WEOSNZZPTRHAKX-UHFFFAOYSA-N 559.608 5.414 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5COCCN5[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772598200 JKVQPJHXKDYBQV-QPPIDDCLSA-N 939.536 7.675 5 1 KKBF COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1cccc(OC(F)(F)F)c1 1857537691 JPGXSWWKLHTDHC-UHFFFAOYSA-N 548.493 5.887 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1C(=O)c1cccc([N+](=O)[O-])c1 1857558185 CIEVGPGQEZAYQS-PTDGJBAJSA-N 635.084 5.231 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356706290 AOPBWKXNULORDB-QNGWXLTQSA-N 566.870 10.756 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCc2c(Cl)cccc2Cl)cc1 2480657 JIJVEGUCFBJJMB-UHFFFAOYSA-N 572.401 6.222 5 1 KKBF CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1)C(=O)O 27519426 INLSHNDZWIKZLM-MHZLTWQESA-N 559.648 5.055 5 1 KKBF N[C@H](CO)[C@H](O)/C=C/CCCCCCCCCCNS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 29336459 QAPZBYUUJGFBQP-ALGFLVEBSA-N 536.738 5.610 5 1 KKBF CCCN(Cc1ccc([N+](=O)[O-])cc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12 49777227 JKNOOJFHRVZGDK-UHFFFAOYSA-N 533.982 7.043 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)[C@]1(C)C3=CC=C(C(=O)O)[C@@H]1C(=O)O 87520320 DOYFLSPMQPPZHQ-UXMGRTHOSA-N 676.726 6.342 5 1 KKBF in-vitro COc1ccc(Cl)cc1C(=O)Nc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)C2)cc1 96934191 UVCBIMBPMPUHSW-MHZLTWQESA-N 526.980 6.865 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3Cl)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 103284246 QHJMNXNCJBZHIC-GFXWHGLYSA-N 595.007 6.007 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 169356844 WRWPYJGLJSJEOK-HNVNSQIHSA-N 716.780 6.174 5 1 KKBF COc1ccccc1CNCCCNCCCNCCCn1c2cc(=N)ccc-2c2ccc(N)cc2c1-c1ccccc1 169720381 NLCQQMLZYJKGLV-UHFFFAOYSA-N 576.789 5.623 5 1 KKBF CCCc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CCC)c8c1c2c(c34)c(c65)c78 238747520 DOOVTZTXRIPBEP-UHFFFAOYSA-N 560.558 6.369 5 1 KKBF CC[C@@H]1C[N@@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299822467 IPWNRZCTXLPXCU-IHNIEUHNSA-N 602.867 5.551 5 1 KKBF O=C(O)c1cccc2cccc(-c3cccc4cccc(-c5nc6c7ccccc7c7ccccc7c6[nH]5)c34)c12 586883716 MWMQEKGIUNVVCS-UHFFFAOYSA-N 514.584 9.208 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586899332 YIQKJOSZWFUEOS-MKXKNIJKSA-N 608.267 10.065 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327988 SGZHORDCQXXPAI-NEKDWFFYSA-N 571.941 5.090 5 1 KKBF CC[C@H](C)[C@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCc2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)NC(=O)[C@H]2CCCCN2C1=O 587621406 SYQOMLARMRFCKL-PBDDYVIBSA-N 927.094 5.448 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Br)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587679991 NHPYYAMZPZFMOU-MCFWBGNESA-N 575.232 6.413 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587937416 RKMHBFLGPNXZDG-AQAYQZGQSA-N 886.831 6.358 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1C 653737647 OMDAJKCPPUAQFZ-UHFFFAOYSA-N 569.578 5.063 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cc3oc(=O)ccc3cc2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963090883 SLXICRXVYVCNHH-JUKUECOXSA-N 608.650 7.094 5 1 KKBF Nc1cccc(Cl)c1[C@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218383 RXKFGCKCFSVTGO-DLLPINGYSA-N 698.994 6.511 5 1 KKBF CC(C)(C)c1ccc([C@@]2(CCCN3CCC(O)CC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219286 HKCTZYQDWLCAQJ-BIMBCEMMSA-N 778.859 7.247 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)[C@H]([C@H]3CC[C@H](c4ccc(Cl)cc4)CC3)C(=O)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241502 VBQXAQOTZMFXOJ-IREHENBZSA-N 842.257 8.722 5 1 KKBF CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(N4CCN(C)CC4)cc([N+](=O)[O-])c3)c2)[nH]1 1772638422 SICPCCQPWGKEBF-UHFFFAOYSA-N 519.606 5.403 5 1 KKBF Nc1nc(NCCNc2ncc(-c3ncc(C(F)(F)F)[nH]3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-] 1772652055 ZAPATLYRBTZSSW-UHFFFAOYSA-N 554.320 5.269 5 1 KKBF CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCc4ccc(F)cc4)c3c2)cc1 1857647935 YVZXBJBERAHWAH-VOTSOKGWSA-N 504.630 8.820 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(OC)c(OC)cc4c(=O)c3c2O)cc1OC 2356594229 MXMUATJQXJBKCH-HSZRJFAPSA-N 604.608 5.598 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 2356683735 CQIKWXUXPNUNDV-NRPCZWLMSA-N 871.220 13.964 5 1 KKBF C=CC1=C(C(=O)OC)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@H]5C(=O)OC)C(C=CC(=O)O)=C4C)c(C)c3C=C 2356807002 AITADQHEPMMVRH-HKBQPEDESA-N 630.657 5.869 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 2356819688 FEDXRDHEGRVWPM-RSUSJTHISA-N 608.695 6.093 5 1 KKBF O=C1CS[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1645231 SYIDGJRWYFUFAK-GDLZYMKVSA-N 520.570 5.740 5 1 KKBF CN(CCCNC(=O)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 2478335 GNJIBBQQCHJMQK-UHFFFAOYSA-N 508.937 5.966 5 1 KKBF CC(C)CNC(=O)[C@@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)N(CC23CC4CC(CC(C4)C2)C3)[C@@H]1c1ccc(CO)cc1 38144191 ZSYSQPVEJDVQBZ-YBEMHDNGSA-N 559.707 5.287 5 1 KKBF CN(C[C@](C)(CCN1CC[C@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 38152402 VVBADJZHQGVACD-MSIZFFOJSA-N 620.772 5.296 5 1 KKBF O=C(CSc1snnc1-c1ccc(Br)cc1Br)Nc1ccccc1[N+](=O)[O-] 49694510 YMTKIDCQNFUNMT-UHFFFAOYSA-N 530.223 5.369 5 1 KKBF CC1=C[C@](C)(O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 70451042 DABKOMRZDANGIJ-YWJQPSOMSA-N 582.913 10.793 5 1 KKBF biogenic,in-vitro COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 85530743 VCYHETOWRGYJEE-CONSDPRKSA-N 637.797 7.307 5 1 KKBF biogenic,in-vitro COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 105488089 JTHMNHQWYMUBOV-JYJPFYCCSA-N 570.598 6.793 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c([C@@H](C)OCc1cccc([124I])c1)c6C)C(C)=C5CCC(=O)O)CC(=O)c4c3C 150595211 YJLIRCWSGRVRKL-YSZFZXOPSA-N 765.698 9.646 5 1 KKBF Cc1c(-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)cc(Br)cc1[N+](=O)[O-] 586979938 KZHGBFNOQDVJTO-UHFFFAOYSA-N 537.267 6.619 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342420 NJJKFKGAHIVYGV-FJQKOURKSA-N 581.596 7.840 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352556 LAWFAAIUQMECSE-JFMFZUJVSA-N 732.672 8.153 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1cc([N+](=O)[O-])ccc1O2 587512198 LYSGBAJKDSDTRG-PMERELPUSA-N 534.609 5.887 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1 587545810 HRORIOCWMYOCSL-ZEQKJWHPSA-N 523.419 6.814 5 1 KKBF CN(C)c1ccc([C@]2(Cc3nc4ccccc4c4ccccc34)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587571522 LLOVEZMZYURTLD-ILFWFZRHSA-N 552.630 7.259 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C34C[C@H]5C[C@@H](CC(Br)(C5)C3)C4)c2c1 587618860 XNZLOCISNDATJE-AALNIOGOSA-N 574.497 6.179 5 1 KKBF CC(=O)CSc1nc(SC[C@@]2(C)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)nc2sc3c(c12)CCC3 963013406 IPCMYNYDGPLANF-LUPQGNFSSA-N 691.904 7.016 5 1 KKBF Cc1ccccc1C[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219692 UDGHFWOQMOLOHY-IAPPQJPRSA-N 609.591 6.061 5 1 KKBF COc1ccc([C@@]2(C3CCCCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225484 NLOSWTVNJJPBEX-YAYIQTBWSA-N 693.709 7.302 5 1 KKBF COc1cc([C@@H]2c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963584085 SFLOIJAXXHWWMI-WJOKGBTCSA-N 687.587 7.065 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@@H]1C2)C=C4 1857748206 GLQSTYZXXXQLDJ-FQLXRVMXSA-N 672.745 7.713 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O 2356623380 GBFUJSDSAPGLBF-YWOYNKBESA-N 600.884 8.467 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4217070 IHYVTFZXYZLZGO-SVBPBHIXSA-N 543.617 5.002 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4273610 DKBLJHRLUUNFHD-XZOQPEGZSA-N 537.491 5.552 5 1 KKBF CCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 13781336 HHXUHEFFENDWNS-UHFFFAOYSA-N 502.611 6.126 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 27554702 HPLAWPSJWDDMTO-KMDNEMHUSA-N 740.942 8.753 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)cc1O 29549351 WIDPXKJPGQIMKM-UHFFFAOYSA-N 543.528 5.473 5 1 KKBF biogenic CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 95613326 KHVQFKZXEGQJHS-LUKXKIDXSA-N 768.745 8.831 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@](C)(O)C1 96085412 KXMXJSVCINTGDB-USNMBHGSSA-N 642.921 9.289 5 1 KKBF in-vitro C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 100203288 PGYAYSRVSAJXTE-CNOQTMRJSA-N 600.884 8.718 5 1 KKBF in-vitro COc1ccc(-c2ccc([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)o2)c([N+](=O)[O-])c1 150571559 XFOTWYMPFPQVIC-SANMLTNESA-N 627.635 7.268 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCO)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165318362 AECNEHKRNGSFJX-UHFFFAOYSA-N 891.919 8.467 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165324676 DFIUOZBODVKENQ-UHFFFAOYSA-N 872.420 8.225 5 1 KKBF CC(C)C[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CC(C)C 169359512 LMBKWJKGISNKRQ-XHZCKAMJSA-N 775.878 5.227 5 1 KKBF CCc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@@]1(C)C5=CC=C(C(=O)OC)[C@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCCC(=O)OC)[C@@H]3C 169373032 WSJDGHRQPZJNQV-ADWSIONZSA-N 780.875 6.272 5 1 KKBF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=S)Nc1ccccc1[N+](=O)[O-] 169715631 GUFLJCKYBAWVTR-DGPALRBDSA-N 595.725 5.295 5 1 KKBF O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@@]12C(=O)Nc1ccccc12 195297030 IODFOBPZJQDETA-UHLQNUQBSA-N 559.553 5.590 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255222271 KBPHJBAIARWVSC-GUPHUWDZSA-N 568.886 10.403 5 1 KKBF CCC(=O)O[C@@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])cnc2[nH]1)C(C)C 586919484 FHIOEGOHOOIQBA-IWQZMZOJSA-N 681.771 7.589 5 1 KKBF O=C1CSc2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2N1 587044582 ZGDBZIOMVRWYGF-UHFFFAOYSA-N 535.537 5.556 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c12 587170726 HAASDGUKISMGQT-UHFFFAOYSA-N 525.743 5.494 5 1 KKBF Cc1cncc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587172905 PUBNASSTEBCEOV-UHFFFAOYSA-N 695.730 7.700 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587224719 QJXGFSLKMGINGC-PVXQIPPMSA-N 829.866 6.726 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(OCc2ccccc2)c(I)c([N+](=O)[O-])c1 587568683 IMEYFZOZKAJOBR-KCWPFWIISA-N 595.345 6.187 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1cc(F)ccc1[N+](=O)[O-] 587572063 RAGAVWZSSHBQBO-LSYYVWMOSA-N 517.465 5.730 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1ccc(C)cc1[N+](=O)[O-] 587579364 ZDHZHRRDAKQLNX-UHSQPCAPSA-N 513.502 5.899 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717019 WPFUSVPXEHKLTL-NPMABZOXSA-N 555.391 7.431 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(N=c3c4ccccc4[nH]c4ccc(Cl)cc34)cc2)cc1 653779561 XRQGCYGXORPVFM-UHFFFAOYSA-N 504.955 5.916 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1cc(OCCCN)ccc1-4 962636669 OHARYSKJMSXJAN-SWWDFMFFSA-N 762.954 8.679 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(=O)c1ccc(Cl)cc1 963032687 XIVSMHPTSZFOFZ-JTSJOTPCSA-N 620.876 7.480 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@]2(C(=O)N(Cc3ccc(Cl)cc3)c3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963074232 LTOLFAFDDXZGCZ-JPRJVELHSA-N 872.223 8.995 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@](c2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 963181735 HHUXNWHRJFIKCA-IRLDBZIGSA-N 555.734 5.920 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 963730407 MNKPUCNZGZMDPW-NLGDVABOSA-N 927.071 9.639 5 1 KKBF CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1857545633 VZFNCFZHLPULJV-KJGKKFHXSA-N 860.215 9.493 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCOC(=O)C=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356643682 BDQPHVXKHSHKOA-UHFFFAOYSA-N 640.949 11.858 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4080706 WPBRYODNGYXBSR-IFMALSPDSA-N 554.308 6.208 5 1 KKBF C[C@]1(CNCc2ccccc2)C[C@@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cc1ccc(O)cc1 6040562 UAOSXJFTICMPKG-MFIDKRJXSA-N 563.698 6.555 5 1 KKBF CCCN1C(=O)c2ccccc2[C@]1(OCc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(C(C)(C)C)cc1 35064276 KCHCPTJMORMXJX-GDLZYMKVSA-N 502.567 5.905 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@H](CC1(C)C)C[C@@]2(C)O 100772045 VIOJJXRZEGPFSJ-DVYFSCRUSA-N 618.899 7.924 5 1 KKBF endogenous,in-man O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587138778 PKUIQALVSPHBET-SANMLTNESA-N 592.961 7.364 5 1 KKBF C[C@H]1CN(c2c(F)c(N)c3c(=O)c(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cn(C4CC4)c3c2F)C[C@@H](C)N1 587177282 UGOKHCLUWDMKCN-GASCZTMLSA-N 566.616 5.023 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3 587317030 TWYSAOZYIHZCGT-BARPGUAPSA-N 830.798 5.749 5 1 KKBF Cc1c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 587575648 KARZVDCTWWKFFF-FIBWVYCGSA-N 506.514 6.315 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3cc(Cl)cnc3Cl)c2c1 587618431 PRGPEXQNUQKDMV-UHFFFAOYSA-N 507.355 5.563 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ncc(Br)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663237 YHPDPCCLFLARHP-UHFFFAOYSA-N 566.456 6.231 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(OC)cc3)c(=O)c3ccccc23)cc1OCC 587668447 ASOMUMPIUAEHGI-UHFFFAOYSA-N 616.652 5.568 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 936069776 FJOCMTHZSURUFA-CFVPTZEGSA-N 568.930 12.787 5 1 KKBF in-vitro COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O 936069792 HZZSQEYTDMZTNV-NRDPFYRWSA-N 586.945 11.982 5 1 KKBF in-vitro COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219330 HLYRECUZWQIVLJ-HTOJEEBVSA-N 739.690 5.826 5 1 KKBF Cc1ccnc([C@@]2(c3cccc(Br)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230107 WIHCYKPFCZDBCP-WLFXDIPCSA-N 751.546 7.227 5 1 KKBF CCCCCc1ccc([C@@]2(c3ccccc3I)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963242960 YVTXIADIOQZALX-JYBRNLSSSA-N 853.666 9.098 5 1 KKBF CCCCCCNC[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CNCCCCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772570468 KACPPBQZHJLFQZ-CONSDPRKSA-N 724.980 7.497 5 1 KKBF O=C(CCC(=O)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1 1857614553 JJCWQLKQEJGWCU-UHFFFAOYSA-N 610.620 5.353 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)cc4cc(O)c5c(=O)cc(OC)oc5c4c3OC)c2c1 2356780870 GVWQBZIXBIYWTJ-UHFFFAOYSA-N 572.522 5.332 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C(=O)[C@H](O)CC1(C)C 2356792953 KDAAEIFGIUMDOQ-IJZVLDMGSA-N 600.884 8.777 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@]5(O)C(=O)OC)C(C=CC(=O)O)=C4C)c(C)c3C=C 2356847667 OYRGCMOQMWWDSF-PGUFJCEWSA-N 602.647 5.820 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2 26499095 KHDBCPCFSRZFPT-UHFFFAOYSA-N 551.618 5.691 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c(O)c1c(=O)cc(C)oc12 44280734 ADLOVFYPOQTFMO-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF biogenic,in-vitro COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150628004 KTFUVVLUGPZBSV-QYKFXKNISA-N 702.753 5.866 5 1 KKBF CC1(C)Oc2ccc3c(=O)c4ccccc4oc3c2[C@@H](OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C 150628273 ZVSVCQRFPGISBM-ZVIFUFMWSA-N 672.727 5.857 5 1 KKBF O=C(Nc1ccc(CC(=O)N2CCc3cc(Cl)c(N4CCN(C/C=C\c5ccccc5)CC4)cc32)cc1)Nc1cccc([N+](=O)[O-])c1 206856927 KKZLCGITCSUTHK-YVMONPNESA-N 651.167 6.859 5 1 KKBF CC1=CC[C@@H](C/C=C(\C)CO)C(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 255226117 LIHZLILGNBEUKA-VUHDMZNGSA-N 867.265 11.251 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N@@+]1(C)[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 299832884 UKDFFUWYVUWORH-VWVMHJRVSA-N 697.917 5.545 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(Br)cc([N+](=O)[O-])c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586906916 GCLACBYIJDLCPO-ZBHGFRKNSA-N 692.648 5.139 5 1 KKBF O=C(Nc1nc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cs1)c1cccc(O)c1 587018912 BNCFTZSODMHIKD-UHFFFAOYSA-N 604.600 5.850 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3cc21 587038856 UELWTDDAGAXMRG-UHFFFAOYSA-N 742.747 8.318 5 1 KKBF CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587039192 QXWRDSYTVHHTRK-UHFFFAOYSA-N 571.571 5.710 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(C(F)(F)F)c(F)cc4[nH]3)c-2cc1F 587173048 RZSIQNXKKYXCGD-UHFFFAOYSA-N 766.702 9.154 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 587615181 WTPRBXNBPOYIBM-ZEQKJWHPSA-N 505.935 6.808 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587748517 VKPRHDAVIDJCJB-BZQUYTCOSA-N 507.363 5.973 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587800292 AYSHELTXUJKREJ-LHWYCBFRSA-N 806.777 9.617 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587859741 LHJSFXXWNHPHSZ-UHFFFAOYSA-N 567.838 6.607 5 1 KKBF COc1ccc2c(c1OC)[C@@](CCC(=O)O)(c1ccc3ccc4cccc5ccc1c3c45)N(C(=O)c1ccccc1N)CC2 963144417 SIEJGEBXUGDQLP-DIPNUNPCSA-N 584.672 6.990 5 1 KKBF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5nn(-c6ccc([N+](=O)[O-])cc6)cc5C=O)[C@@]4(C)CC[C@@H]32)C1 1772574712 OAACSMAVEXTUKS-AXOMYGEFSA-N 529.637 6.481 5 1 KKBF CC(C)OP(=O)(OC(C)C)[C@H](NCCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857565392 RBHSPMYOMLBHPI-HKBQPEDESA-O 575.795 8.285 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356706720 QWBRVLJPJJNHCQ-UHFFFAOYSA-N 572.918 11.328 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@](C)(O)CC1(C)C 2356770648 DABKOMRZDANGIJ-COWPNDHHSA-N 582.913 10.793 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 774228 ISBRWROTSQJMRC-UHFFFAOYSA-N 531.521 5.025 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075486 SSFRMVPBMLRZGQ-AHKZPQOWSA-N 537.016 5.164 5 1 KKBF Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCSCC4)cc2)CCO3)cc1 13808552 NDVWHZJRYRKZQM-UHFFFAOYSA-O 513.727 6.939 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCC(=O)OCc4ccccc4)ccc3n(C)c12 26290745 AERHULSJDMNIAZ-UHFFFAOYSA-N 594.712 5.689 5 1 KKBF CCc1c(C)c2cc3nc(cc4nc(c5c6[nH]c(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)C(C)=C3[C@H](C)OCc1cccc(C)c1 58550603 SHQMVFQAPPQJCL-FSEMWLHASA-N 670.854 8.918 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)C(C)(C)C[C@H](O)C1 86038424 IFYMEZNJCAQUME-CMZHJFIWSA-N 584.885 9.759 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccccc2Cl)cc1 96914510 QJFANGDGLXVQPD-UHFFFAOYSA-N 522.764 5.176 5 1 KKBF C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)OCC[N+](C)(C)CCCCCCCCCC[N+](C)(C)CCOC(=O)[C@]5(C)CCC[C@]6(C)[C@@H]5CC[C@@]57CC(=O)[C@@](C)(CC[C@@H]65)C7)[C@H]4CC[C@]3(CC1=O)C2 169329606 JKOMDBSZGNNMAB-ALPJAJMGSA-N 919.430 12.091 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC[C@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 255199681 BIBGDGLMCHASQA-CAQOOSNJSA-N 586.901 9.983 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299807799 YVXFWAJRXNVOFW-CTNOSIHFSA-O 786.899 5.577 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Cl)nc4ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587084433 AMAQOMYXOSRCDC-UHFFFAOYSA-N 533.927 6.714 5 1 KKBF C[C@@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569600 IMMFLIFZLWCXJQ-NAKRPHOHSA-N 501.466 5.896 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)c(=O)c3ccccc23)cc1OCC 587668430 BVWCUFFZAKTDCC-UHFFFAOYSA-N 569.570 5.938 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753632 VXZJURKHGYRBDJ-ODXCJYRJSA-N 504.356 5.858 5 1 KKBF Cc1c(OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)ccc2c(=O)c3ccc(OCC(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3oc12 653813335 RGSANPLVJWQEBP-COPRSSIGSA-N 548.680 5.021 5 1 KKBF CC1(C)COC(CCC[C@]2(c3c4ccccc4cc4ccccc34)NC3(CC3)Cc3ccc(Br)cc32)OC1 961614916 OFLXRLASTAFIPR-UMSFTDKQSA-N 570.571 8.247 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cccc([N+](=O)[O-])c1)(c1cccc(C)n1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676354 NDFGBMIYTKRLAY-SSEXGKCCSA-N 577.559 6.325 5 1 KKBF CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@]1(c3ccccc3-2)c2ccsc2CCN1Cc1cccnc1 963000196 UNBCATZTFWDLTN-YTTGMZPUSA-N 547.684 6.865 5 1 KKBF COc1ccccc1C1=C[C@]2(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2c(ccc3ccccc23)O1 963228493 SHUJMSCYXZZEKX-HPEARGQHSA-N 777.742 8.308 5 1 KKBF C[C@@]1(CN2Cc3ccccc3C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229272 UCCLDVOUBNCIPL-JADSYQMUSA-N 664.627 5.340 5 1 KKBF CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)cc12 1857615467 LYXJQGIZQLVXBO-UHFFFAOYSA-N 511.538 5.243 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356722285 BVQZFYCQXRWKGU-BEAALGTASA-N 570.902 10.627 5 1 KKBF COC(C)(C)[C@@H]1CC[C@](C)(O)[C@H]1C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C 2356741802 RRKGUCMFKYLBQP-QAOPUTECSA-N 584.929 11.448 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4050343 WCVTUALGOUBNEN-RBBKRZOGSA-N 514.763 5.419 5 1 KKBF C[C@H](NC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4208341 IGCSFYHOXFNQNM-DFTDMARZSA-N 502.329 6.010 5 1 KKBF O=[N+]([O-])c1ccc(CSc2nc3c(Br)c(Br)c(Br)c(Br)c3[nH]2)cc1 36144200 GKNBNYJJUYGSDD-UHFFFAOYSA-N 600.912 6.813 5 1 KKBF COC(=O)c1c(-c2cccc([N+](=O)[O-])c2)c(-c2cccc([N+](=O)[O-])c2)c2c3cc(OC)c(O)cc3ccn12 40564298 STYLNIJJDVXXNS-UHFFFAOYSA-N 513.462 5.744 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149176 OJXLRYTYKDUXTG-ZWKOTPCHSA-N 527.547 6.333 5 1 KKBF O=c1c2c(oc(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2 100764945 YHOKERWXWSKSRO-XMMPIXPASA-N 524.595 5.255 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCNC(=O)Nc2ccccc2)c2cc(Br)ccc21 103082727 VXQABJAGBJQJBM-UHFFFAOYSA-N 502.416 6.218 5 1 KKBF O=C(Cn1cc(-c2cc3ccccc3c3ccccc23)nn1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 103226835 TZLIBXDHFBWJRI-UHFFFAOYSA-N 552.581 8.100 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2cccc([N+](=O)[O-])c2)C1 105163493 UVUFWAGZMMACJD-LEWJYISDSA-N 547.656 5.399 5 1 KKBF COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 299855506 BFUAWVLTBALLHP-DEOSSOPVSA-N 545.592 6.169 5 1 KKBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc6nc7ccccc7nc6cc5[nH]4)[nH]c23)cc1 586953991 WVUCWKGKQDQYSS-UHFFFAOYSA-N 520.574 5.617 5 1 KKBF COc1cc(C(=O)Oc2ccccc2-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1[N+](=O)[O-] 587105043 MABASAQTEWBIGK-UHFFFAOYSA-N 502.482 6.249 5 1 KKBF COc1c(F)ccc(F)c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587133399 VEKFDCNDOQAVOB-UHFFFAOYSA-N 514.440 5.799 5 1 KKBF N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccc(Br)cc1F 587145369 XQZNAADYZSNYQG-JOCHJYFZSA-N 588.389 5.989 5 1 KKBF O=C(c1ccccc1)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172713 LIEZIAOUVLXNNH-UHFFFAOYSA-N 784.823 9.227 5 1 KKBF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 587627636 GHKGCFSESRDOLK-GMAHTHKFSA-N 562.422 6.972 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744464 BSMUNPCCZGLNLD-FFXWJJBDSA-N 742.689 8.368 5 1 KKBF CNc1ccc([C@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587744731 FJLQYXKLRVBLOS-YEBMWUKDSA-N 514.351 5.062 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587848540 XGVUYOFFRPOVFR-YTEVENLXSA-N 552.263 7.034 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](C[C@@H]2CCC[C@H]2C(=O)O)(c2ccccc2C(F)(F)F)N1 963024372 QYGBQIWMHASVQK-AFZVFYEOSA-N 639.674 6.988 5 1 KKBF Cc1cccc(CC[C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963211035 ABUQHEWKWIHSQB-HXOSKORISA-N 713.743 7.962 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCC(F)(F)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221282 XESLABXMWIZXRY-DWACAAAGSA-N 595.511 5.484 5 1 KKBF Cc1c(F)cccc1[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223762 MEYUEESHWOCVLT-CMVGPNDKSA-N 627.581 6.180 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1ccccc1)c1cc(C)ccc1[N+](=O)[O-] 963904306 QVOUQRXMIJNWNV-WVXBCFDCSA-N 516.594 6.140 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356630256 ILPGXKRLKPWUDA-NZCKGYRVSA-N 705.124 13.880 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356706540 JRTHOMNAXRJSRF-PKDXBGGPSA-N 735.059 9.152 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@H]1O)[C@@]35O 2356739452 BISRILWSOYMFQC-BXWUKFFHSA-N 905.057 6.179 5 1 KKBF CO[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1OC 26283215 HDNZNYXLRFEGAS-AQOUDTPCSA-N 580.814 5.082 5 1 KKBF COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1c(C(=O)O)cc(Cl)cc1[N+](=O)[O-] 27866266 CYEFUGRUAVPCQA-UHFFFAOYSA-N 725.042 8.724 5 1 KKBF O=C(CSc1c2ccccc2nc2ccccc12)Nc1ccccc1-c1ccccc1NC(=O)CSc1c2ccccc2nc2ccccc12 82195293 BETMAJSQMCNPGI-UHFFFAOYSA-N 686.862 10.218 5 1 KKBF Cc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 84596870 VRZZMODWPLIVCF-UHFFFAOYSA-N 549.031 6.431 5 1 KKBF O=[N+]([O-])c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCN(C(=S)Nc4ccnc5cc(Cl)ccc45)CC3)n2)cc1 98085204 VPWXRXQOVMSQRD-UHFFFAOYSA-N 613.107 5.988 5 1 KKBF C[C@H]1CCCC[C@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105190525 KGSOXPCOPUCDDU-OYHNWAKOSA-N 540.476 8.140 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(OC(F)(F)F)c3)ncc2-c2ncc(-c3ccccc3)s2)c1 105191078 MDRGOOBJVUAEFQ-UHFFFAOYSA-N 549.534 7.353 5 1 KKBF O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2cccs2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1cccs1 150584445 QLQRDOXEVOYNNK-AHKAMDFCSA-N 697.630 5.938 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)N[C@H](CCCCNC(=O)CCCc4ccc5c(c4)C(C)(C)[C@@]4(C=Nc6c(ccc7ccccc67)O4)N5C)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 169345392 AWIFMEVOKWYXAA-GIIOLIBKSA-O 956.133 8.865 5 1 KKBF CCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627091 BQTXNAKXHQSYOW-UYKOKAMASA-O 702.975 10.016 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 169713961 LKNFDSRIORPFMJ-YRNRVJLBSA-N 563.661 6.835 5 1 KKBF CC(C)=CC[C@H]1CC=C(C)[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CC[C@H](C/C=C(\C)CO)C2(C)C)C1(C)C 255222864 KLRUZCOWGGBNGT-XGQJBFEASA-N 689.125 14.455 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 263637458 NBZANZVJRKXVBH-CSRUOFBTSA-N 552.887 11.433 5 1 KKBF O=C(O)/C=C/c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586881767 YVCLHDPURFPWNP-BJMVGYQFSA-N 518.481 5.610 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc4c(c3O)CCCC4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586899374 ZNQFYNYXDWRXLX-UHFFFAOYSA-N 518.525 6.096 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc2c1 586944174 GCAXVNCXOVSNTG-UHFFFAOYSA-N 534.981 6.062 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586996010 LQJBFNUTPSAIJM-FQEVSTJZSA-N 676.365 7.689 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587046979 QNEYPZBXZDQGDI-SSEXGKCCSA-N 612.557 9.564 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(=O)n(Cc4ccc(Cl)cc4Cl)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587057289 OPYSNTQURYVQRM-UHFFFAOYSA-N 624.436 7.029 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059226 VFPANEBYSBXZDQ-LADGPHEKSA-N 600.300 7.812 5 1 KKBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587263952 INIDYRPXLXNBPU-PRWKNARSSA-N 562.436 5.324 5 1 KKBF COc1cc2c3c(c1)O[C@@H](c1cc(OCc4ccccc4)c(I)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587428764 QOONQCRNFOBIHK-XDHUDOTRSA-N 543.313 5.276 5 1 KKBF CN(C)c1ccc([C@@]2(Cc3nc4ccccc4c4ccccc34)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587571525 LLOVEZMZYURTLD-MSEJLTFDSA-N 552.630 7.259 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587577081 QXFMYCJYXOIWLV-SQHAQQRYSA-N 513.458 5.582 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587579391 ZICCIGQFWQJPFP-PJTQZDKOSA-N 675.606 6.483 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587743972 CFSMICBNKGUYMH-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587827682 MAWAHOWRHHYPFW-GUNSETOZSA-N 516.410 7.128 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(Cc4ccccc4[N+](=O)[O-])nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 653733675 DVYMCZSNWSDSJT-SEEPIBIVSA-N 688.910 7.413 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@@]31CC(C)(C)CC2=C1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccccc1N2 963047845 QBMWRNMRVBNJAK-DITALETJSA-N 582.104 7.499 5 1 KKBF COc1ccc([C@@H]2C[C@@]3(c4c(OC)cc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963217268 PMBNPFSONFJVNZ-ZDMXQHPPSA-N 789.750 7.262 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCc3ccc(OCc4ccccc4)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236552 MPSNDRGGWMQTII-OMGNGIFRSA-N 713.699 7.238 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1c[nH]c3cccc([N+](=O)[O-])c13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809506 WWRIUIFNJHDFFB-SSEXGKCCSA-N 538.560 5.106 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ccc(-c4ccccc4)cc3)c3ccc([N+](=O)[O-])cc3)nc(Cl)nc21 963927833 GJCZRIXRFXSSPX-DHUJRADRSA-N 617.109 7.696 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12 1857628559 PHOSPNGDTQABJW-FAIXQHPJSA-N 799.305 8.343 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCCCn3nncc3CCN=c3c4c([nH]c5ccccc35)CCCC4)c-2c1 1857651229 AQHBLKJGYNBBHA-UHFFFAOYSA-N 646.843 7.440 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)O 2356468236 VDFVQEJGOSCZNZ-PQTOBSADSA-N 570.902 10.793 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356706539 JRTHOMNAXRJSRF-LQFBQNLCSA-N 735.059 9.152 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)C1CCCCC1 72104579 IRJOYCCYTKYWOS-PVXQIPPMSA-N 759.989 8.513 5 3 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 150384629 NCJYBWWRBAAWQA-ZYBCLOSLSA-N 859.037 7.724 5 3 KKBF Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3cccc4cccc(c34)C1=O)C2=O 25991185 XOSQFQXSYLNQAA-UHFFFAOYSA-N 640.869 6.170 5 1 KKBF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 103019055 IBSRUZNQVVJFNR-MWWWKBRSSA-N 533.668 5.848 5 1 KKBF CCN(CC)C(=O)[C@@H]1CCCCN1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc12 103203474 CIRONTZJNGLJOR-DEOSSOPVSA-N 543.502 6.004 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@]1(C)C6=CC=C(C(=O)OC)[C@@H]1C(=O)OC)c(C)c-5c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c4=O)[C@@H](CCC(=O)OC)[C@@H]3C 150572648 OPUXRDYSQMEQIK-QRAUXMMWSA-N 945.914 8.728 5 1 KKBF O=C(Nc1cccc(F)c1)c1nn(-c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)c1C(=O)Nc1cccc(F)c1 169312899 PGQKDROSEHJYRP-UHFFFAOYSA-N 539.498 6.230 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](C)CC2(C)C 255199896 BIVIKXQHDMPIQD-AKEKCRHSSA-N 582.913 10.890 5 1 KKBF CN1[C@H]2CC[C@H]1[C@@H](COC(=O)CCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 261115747 ISHZMODEJXNZNN-XJYHXZFBSA-N 564.629 6.396 5 1 KKBF CC[C@@H]1C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(C)C[C@H]7CC)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299831086 XVLDELMYWDBFCC-IHNIEUHNSA-N 586.868 6.578 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 586919449 DPWFZMWCDGOMMR-WJOKGBTCSA-N 675.078 7.838 5 1 KKBF Cc1cc2[nH]c([C@@H](CO[P@](=O)(O)OCc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 586922036 IELPBIIQGIBKOP-GDLZYMKVSA-N 628.578 6.693 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/S(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586924193 KQAKVSVSSXJOIQ-ZHACJKMWSA-N 538.537 5.290 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587056796 UUVOHDYOILLUBB-JOCHJYFZSA-N 562.435 5.706 5 1 KKBF O=[N+]([O-])c1cnc2[nH]c(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)nc2c1 587113336 PVWZZLGYEXKUCO-UHFFFAOYSA-N 576.358 6.187 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)c(C)c3)c(-n3ccnc3C(C)C)c2c1 587621788 ZZVDPWDHNNAAJB-UHFFFAOYSA-N 559.648 6.478 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c(OC)c1 587748295 UHJGXNSSWWJWKP-RKNYENMMSA-N 545.361 5.708 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc2c1oc(=O)c1ccccc12 587836534 ACBYKHGPODHMSQ-GDNUSQEOSA-N 510.403 6.373 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1C 653737439 XSRFLPQQSJJJRZ-UHFFFAOYSA-N 601.620 5.317 5 1 KKBF O=[N+]([O-])c1cccc([C@@]2(c3cncc4ccccc34)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)c1 962635542 IKAXHJCBHSFBRX-CPBHLAHYSA-N 512.613 6.182 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1C[C@@]2(NCCc3cccc(-c4ccccc4)c32)c2sccc21 962671088 RQNVNGOQMMUBNE-CUNXSJBXSA-N 517.632 5.136 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(CN3CCCCC3)cc2)(C2CCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222659 LKMGHZRFIDKFTP-PFZMGBJZSA-N 732.790 7.499 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(C(F)(F)F)c(Cl)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240588 RALVRCCXWLTDJP-WNCULLNHSA-N 701.969 7.370 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c[nH]c3ccc(F)cc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242337 YEZWQRXLOWCZBV-YTMVLYRLSA-N 638.564 6.179 5 1 KKBF COc1ccc(CN2CCC3(CC2)CCN(c2nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s2)CC3)cc1 1772586202 QJVCQOHAPJLBFL-UHFFFAOYSA-N 548.587 5.475 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C[C@H](C)C=CC=C(C)CCC=C(C)CC=C(C)C 2356475138 QCZWKLBJYRVKPW-BHVANESWSA-N 568.930 12.643 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@H]1O)[C@]35O 2356623139 BPTBAWXYTBXODK-VBNKAHNHSA-N 850.965 5.008 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4153515 WEPPLGRNYIRLTM-IXCJQBJRSA-N 545.592 5.428 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4217068 IHYVTFZXYZLZGO-RRPNLBNLSA-N 543.617 5.002 5 1 KKBF CCOC(=O)/C=C/c1ccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2ccc(/C=C/C(=O)OCC)cc2)cc1 72108752 MIJYITJQDNUCKD-BEQMOXJMSA-N 553.575 6.178 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82135293 BPWOYVISNYWJCD-OALUTQOASA-N 519.602 5.332 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84618644 WXXGXGKLPUOTGJ-BNAGAOJLSA-N 720.743 6.005 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C(=S)Nc2ccc([N+](=O)[O-])cc2)[C@@H]14 95591020 YAQNELSFUOHFNK-OEUVZEAVSA-N 555.741 6.500 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCC1CCCCC1)OCc1ccccc1 104964620 UJIFBUHQUZKFHK-HHHXNRCGSA-N 622.744 6.427 5 1 KKBF O=C(O)c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-] 219596225 JSBRKEQTDDBOJY-UHFFFAOYSA-N 538.425 7.788 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\CC(C)(C)O 255284827 YNXUITAACINYQG-QOWWDGARSA-N 552.887 11.909 5 1 KKBF CC(=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 257591817 WBXYNQBROQPCES-BPVBKOAVSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC(C)=C/C=C/C(C)=C/C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 263620570 ISHBHDBCVQRMDY-VGYWTRHVSA-N 715.028 9.733 5 1 KKBF in-vitro COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-] 299819313 AWAYHSFABHTNBH-UHFFFAOYSA-N 593.015 6.717 5 1 KKBF O=S(=O)(c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956403 JOZAZLAJPHEZOL-UHFFFAOYSA-N 511.994 5.731 5 1 KKBF O=[N+]([O-])c1cncc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c12 586977429 VTSJWOVGRJVNKB-UHFFFAOYSA-N 516.193 5.960 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053454 CHSCZQREYVDJRU-FIRIVFDPSA-N 578.503 8.238 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c1)CC2=O 587493969 VBQYQOZMSRYEAG-QFIPXVFZSA-N 514.397 6.873 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CC3)c([C@H]3CCCN3C(=O)OC(C)(C)C)c2c1 587621264 SQOOBVQHQPSBGF-HXUWFJFHSA-N 556.641 5.835 5 1 KKBF C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 618012382 CZWIYMMMUXTRKM-ZSFNYQMMSA-N 718.807 6.912 5 1 KKBF Cc1ccc([C@@]2(CCCCCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Br 963224979 NDYMSVOGXXDCMQ-GSSDHLSPSA-N 802.631 8.209 5 1 KKBF COC1=C(c2ccc(OC)cc2)Oc2ccccc2[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963224989 ABWQMZAEURCRQW-KMAYNHJMSA-N 757.708 7.129 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](CCC(=O)O)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963367859 NQYJWKWZKMJXAZ-MFACQUFMSA-N 622.630 5.758 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1cc3c(=O)c4cc(C)ccc4oc3nc1C)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963779728 WULMKBHYZQTMHC-BHVANESWSA-N 601.659 5.988 5 1 KKBF CCOC(=O)c1c(-c2ccc(I)cc2)n2c3ccccc3c(=O)n2c2ccccc12 1911584089 ICMNPHJOGXJSTJ-UHFFFAOYSA-N 508.315 5.154 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC=CC1(C)C 2356462116 HBHHQQIZEXNSHZ-BCRBLDSWSA-N 550.871 11.209 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356619401 GFPJSSAOISEBQL-PUAPYOPTSA-N 552.887 11.817 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356706641 OSSWTAMSLURNPU-IKIBZDABSA-N 715.028 9.565 5 1 KKBF CCCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc12)CCN(CCC)CCNC(=O)c1cccc2nc3cccc(C)c3nc12 29212823 ZDLLLNHMLARKOL-UHFFFAOYSA-N 670.862 6.080 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393654 SVEUMCABKLHKAQ-BJKOFHAPSA-N 536.654 6.835 5 1 KKBF c1ccc2c(c1)cc1c3ccccc3nc(-c3ccc(Oc4ccc(-c5nc6ccccc6c6cc7ccccc7n56)cc4)cc3)n21 49672575 CDQWZUMQTPEBPC-UHFFFAOYSA-N 602.697 10.721 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 85489900 QABFXOMOOYWZLZ-ATCNERSRSA-N 536.888 12.318 5 1 KKBF biogenic,in-vitro COc1ccc(-c2cc(Cn3c(Sc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nc4ccccc43)on2)cc1 95585933 YBNSDOYFTOAECZ-UHFFFAOYSA-N 503.496 5.716 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCc3ccccc3)c2cc1OC 105112858 XVQJQUGIQZVKIZ-UHFFFAOYSA-N 600.720 5.517 5 1 KKBF O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)c1 169307537 AKAGQDKIIOVNKF-UHFFFAOYSA-N 537.519 7.025 5 1 KKBF C[C@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C/C/C=5)C7)[C@H]%10[C@H]4[C@@]31C[N+](C)(C)C[C@@]%12%151 169347348 GKXOHNJWRRFFIC-GMXFFBMXSA-N 857.028 11.788 5 1 KKBF CCN(CC)CCCCCCCCCCCCOc1cc2oc3cc(OCCCCCCCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 218329658 VUEHCPOOFZHEFX-UHFFFAOYSA-N 889.360 14.921 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC 253639365 XMYNFFHNGXJUBO-PSYXTWMWSA-N 913.206 9.693 5 1 KKBF C/C=C1\C[N@+]2([O-])CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 255249645 NWYINGBEUFKIIL-HVKVOZDGSA-N 665.855 5.198 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O 255272236 UVCQMCCIAHQDAF-RNTVPSGKSA-N 741.154 12.434 5 1 KKBF in-vitro CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586973088 NLPWVCHNVABRTE-MHZLTWQESA-N 579.634 5.956 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587073209 GVRPNWGIOCNQQL-QHCPKHFHSA-N 501.927 5.502 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCc1ccccc1 587205158 YTNLOZCSYLUAGO-MUUNZHRXSA-N 531.572 5.760 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(Sc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587547437 LLXPTKQASCNIMO-JYFHCDHNSA-N 539.487 7.173 5 1 KKBF COc1ccc(C(=O)c2c(C(F)F)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587619068 AYTLZFFXMOTYLU-UHFFFAOYSA-N 531.493 5.063 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cccc([N+](=O)[O-])c1 587745557 HWTICGNNVYOSKD-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1 587862798 JYLZAVCZZBQLKG-UHFFFAOYSA-N 501.417 5.655 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673257 GVXUGNFXQQBFOQ-DHUJRADRSA-N 697.707 7.125 5 1 KKBF C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]4(N[C@H](C(=O)Nc5ccc6[nH]c7ccccc7c(=O)c6c5)Cc5ccccc54)[C@@]32C)O[C@]12CC[C@@H](C)CO2 963024330 QWKRWPCBVDVFSZ-LSNXTBIHSA-N 770.027 8.447 5 1 KKBF O=[N+]([O-])c1cccc([C@]2(c3ccc(Br)cc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963816984 IWWNZQRVKRVQMX-PMERELPUSA-N 554.444 6.855 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772625318 IPVDHLKVFOLIKD-BHVANESWSA-N 702.789 6.298 5 1 KKBF OCc1nn2c(c1CO)C[C@@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@H]1C2)C=C4 1857634898 KYZXFYPWKXPAHV-VMPREFPWSA-N 616.725 7.124 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356614511 XKZNJISAWCILGX-ZUBDYPCQSA-N 552.887 11.433 5 1 KKBF CC(C=CC=C(C)CC=C1[C@H](C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356699218 JVXFAGJSZZHFID-YGPFWUSISA-N 554.903 11.897 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4295179 FVTOARAAECSYRF-IZZNHLLZSA-N 532.037 6.028 5 1 KKBF O[C@@H](COc1ccc(C(c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCC1 28529173 ADGSCFWBRFHBMB-KKLWWLSJSA-N 630.829 6.844 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 95612839 KNPOCHBAQCIVHL-PMERELPUSA-N 762.825 5.203 5 1 KKBF O=[N+]([O-])c1ccc(C[n+]2cn([C@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 96915830 KKLPGKYJVLFBSY-MGBGTMOVSA-N 510.573 7.422 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO 98209373 KKQLCQBTEUVHBX-NLSFUMMDSA-N 731.027 8.705 5 1 KKBF in-vitro CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 169296165 UDEGQRNNGVHRAM-UGTKDEOCSA-N 897.035 5.616 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 169742992 UDEGQRNNGVHRAM-FLBFPOANSA-N 897.035 5.616 5 1 KKBF COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1OC)Oc1ccc(cc1)C[C@H]3N(C)CC2)[N+](C)([O-])CC4 238783856 LWPZIQXNFHRCNS-RVKSXVHOSA-N 668.787 7.184 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c3C3=C7c8c9c%10c%11c%12c%13c%14c%15c(c-5c5c%16c%15c%15c%17c%18c%19c%20c%21c%22c(c(c8c8c%22c%22c%20c%18c%18c%15c%14c%11c%18c%22c%108)[C@@H]72)[C@@H]1[C@]%211CC=%19[C@]1([C@@H]1C[N+](C)(C)C[C@]451)[C@H]%16%17)[C@@H]%13[C@@H]6[C@@]31C[N+](C)(C)C[C@@]9%121 253908013 WHAFRQRFFOYWQH-BYVNWWARSA-N 867.023 11.804 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)C(=O)OC2 586915363 KKLVTSUOHPMAQL-INGKJJEOSA-N 646.652 6.660 5 1 KKBF COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 586998365 IHPGOCITSGOEHD-PUCNJFQNSA-N 720.576 6.605 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587046315 FSOYVQRUCFDTPW-SSEXGKCCSA-N 614.533 8.354 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cncc([N+](=O)[O-])c2[nH]1 587046735 KVJFOZPJVFKHRF-HXUWFJFHSA-N 558.422 6.560 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587046994 QYSCXQRLHPILLN-HSZRJFAPSA-N 575.424 7.305 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587199573 JCTXMCHVCGSNEU-IBGZPJMESA-N 597.469 7.746 5 1 KKBF COCCNc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1[N+](=O)[O-] 587262383 TYSDBJGFZLXEDC-UHFFFAOYSA-N 566.526 5.478 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4CCN(C(=O)c5ccc([N+](=O)[O-])cc5)CC4)[nH]c3cc21 587271056 YPXMVZIGNKAFEW-UHFFFAOYSA-N 688.649 5.910 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CSc3nnc(CCn4cc([N+](=O)[O-])cn4)n3CC)c(=O)c3ccccc23)c(O)c1 587667287 YSDPFGVLMZZGPH-UHFFFAOYSA-N 673.800 5.567 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587748514 VHRSFYRPWKHEBS-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 962982332 ACZOVIDAHNZHCH-XIFFEERXSA-N 601.055 6.592 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(c3ccccc3CC[C@@H]2c2ccc([N+](=O)[O-])c(F)c2)N1C(=O)c1ccc(Cl)cc1 963014327 KJRZCXLXUSOBLY-FZNXYAIESA-N 610.041 6.994 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cc(F)c(F)c(F)c2)(C2CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214642 KRZNNZNMHBRQKT-RHBXAEEVSA-N 703.626 7.124 5 1 KKBF O=[N+]([O-])c1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2Cc2ccccc2)cc(C(F)(F)F)c1 1857584481 WFVJVQHIJBPLKE-UHFFFAOYSA-N 539.366 7.520 5 1 KKBF C[C@@H]1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21 1857637417 YEZAUTQLDFTNCN-SECBINFHSA-N 530.436 5.652 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154457 VUYUCCZGXRANRR-ISKFKSNPSA-N 563.916 5.954 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1ccc(OCC)cc1 4217148 BKEAKGKQXSDDGH-KAYWLYCHSA-N 527.618 5.384 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(C)C3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82135461 XPBHBOSIDIBONV-UHFFFAOYSA-N 533.629 5.518 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c([C@@H](C)OCc1cccc(I)c1)c6C)C(C)=C5CCC(=O)OC)CC(=O)c4c3C 95565754 HZKMOZHLDUXZFR-ZJSFPPFMSA-N 782.723 9.734 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(SC)cc3)C2)cc1OC 103171706 IMGDXSCNUSMHOJ-XMMPIXPASA-N 532.647 6.813 5 1 KKBF CCCc1cc2c(C(F)(F)F)cc(=O)oc2c(CCC)c1OCCCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O 116616103 JJPMMOQSPNZDRD-LJAQVGFWSA-N 603.594 6.251 5 1 KKBF COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1/C=C/[C@@]1(C)COc2c(ccc3c(=O)c4c(O)cc5c(c4n(C)c23)C=CC(C)(C)O5)O1 196000969 VULQLTOYHNVASU-VEYGRBDASA-N 674.706 6.250 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5[nH]c(cc1n2)c(C)c5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccc2ccccc2n1 299867860 QPELONLCYHVDJN-MSAGUDOXSA-N 765.911 9.334 5 1 KKBF Cc1cc2[nH]c([C@@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3ccc(Cl)cc3Cl)nc2cc1[N+](=O)[O-] 587058273 RIVDUWBMEPEVIS-CLJLJLNGSA-N 535.431 7.358 5 1 KKBF O=C(Nc1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1)c1ccc(F)cc1 587162848 KDYWWXYQCNWLFW-UHFFFAOYSA-N 585.547 6.903 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587223686 PITSRMXYYGMSTG-FAIXQHPJSA-N 699.719 8.473 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340257 VMNKTSMTHKBVSP-RBISFHTESA-N 522.529 6.536 5 1 KKBF CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1sc(N3CCCCC3)nc1C)CC2=O 587494241 KGKBTRDLJQXZIU-HHHXNRCGSA-N 542.057 6.571 5 1 KKBF CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(OC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)c2c1 587643551 VDHODFHZNCJURS-HXUWFJFHSA-N 592.608 7.945 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587830731 WAYZZUWJVXHSGB-HYDGNGQDSA-N 516.410 7.128 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962572987 LXFNJINOFIAWGB-NSJVFKKDSA-N 622.033 7.253 5 1 KKBF CN1C(=O)C[C@H]2CN[C@@](CCCCC3OCC(C)(C)CO3)(c3cc4ccccc4c4ccccc34)c3cccc1c32 963020022 FYAPLIWDBATWGR-GNTYDJQKSA-N 548.727 7.249 5 1 KKBF COC(=O)c1[nH]c2ccc(F)cc2c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226749 PZHZWRPLJOVFKC-FREGXXQWSA-N 696.600 5.965 5 1 KKBF CCOC(=O)CC[C@]1(C(C)(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242954 YUJLFKZEIKSOTO-UVMFRMCBSA-N 661.664 6.054 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1I)Nc1ccccc1[N+](=O)[O-] 1772602267 RRCFFQVDZDYSMQ-UHFFFAOYSA-N 660.056 6.125 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COc1ccccc1)C2 1772624941 HLOOTFAQODXAHN-VGRUNKIKSA-N 502.675 5.143 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 1857647744 SQDGDOHGOXGKRY-AREMUKBSSA-N 523.014 5.456 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CC[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356431921 JWQCETJJOVMVED-JFELMFBKSA-N 733.043 8.760 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@H]1C(C)=C[C@H](O)CC1(C)C 2356722287 BVQZFYCQXRWKGU-LYDQXETESA-N 570.902 10.627 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)cc1 4045691 BTJZGXCQQXGJDJ-AHWVRZQESA-N 571.417 5.147 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccccc1OC 4204839 MGEWISXGJGSYAP-ZCYQVOJMSA-N 509.946 5.064 5 1 KKBF CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1 26580209 SNLNBLRAKFOCGE-UMSFTDKQSA-N 621.782 5.506 5 1 KKBF CC/N=c1/cc2oc3cc(NCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058991 JTHMJXRZRNOUPF-BFWSTZJASA-N 546.668 5.819 5 1 KKBF COc1c(SC)c(CCN(C)C)c2sc3c(OC)c(OC)c(SC)c(CCN(C)C)c3ssc2c1OC 43552814 MGWYCLOYGLKCFF-UHFFFAOYSA-N 602.935 6.988 5 1 KKBF biogenic,in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85561463 JRYYFWAYUHAWHT-BFELLDLASA-O 803.095 11.792 5 1 KKBF endogenous,in-man COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c(O)cc2c(c1O)c(=O)c1ccc(O)c(OC)c1n2C 85561895 BVANYVCXOCUSCR-SFHVURJKSA-N 529.545 5.030 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)c5cc(NC(=O)c6cc([N+](=O)[O-])cn6C)cn5C)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 95541894 DLZMTAUCCZKICH-RAROJLCTSA-N 764.748 5.316 5 1 KKBF CC[C@@H](COC)Nc1nc(N2CCC(CCCC3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)CC2)nc2cc(OC)c(OC)cc12 163921465 VEWRKDMMWDJXNE-MHZLTWQESA-N 662.832 6.640 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C2/C=C(/C=C/[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)C(=O)O2)[C@](C)(O)C1 238744553 UTIQDNPUHSAVDN-GTEFUHTNSA-N 590.757 6.261 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1 257443696 IFYMEZNJCAQUME-JZXLSICQSA-N 584.885 9.759 5 1 KKBF endogenous,in-man O=C(O)c1cc2[nH]c(-c3ccccc3-c3ccc(O)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586899118 UFCPWPNNBQYPBJ-UHFFFAOYSA-N 540.531 6.885 5 1 KKBF COc1cc(Br)c([C@@H](N)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 586975641 ORZOLVQISCSJGS-MUUNZHRXSA-N 616.424 5.673 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2C2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2c1cccc2[N+](=O)[O-] 587336862 AYLLAHQDGBWIEE-QHCPKHFHSA-N 526.432 5.195 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747624 PBBYUQAPXBOEFK-DLUDVSRJSA-N 529.362 5.390 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@]2(c3ccccc3-c3ccc(C4=CCc5c6ccccc6c(O)c6cccc4c56)c4cccc2c34)N1C(=O)OCC1c2ccccc2-c2ccccc21 962411202 ZPOWBVNBPPPFJL-ZFWCEWIZSA-N 830.940 11.767 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1cc([N+](=O)[O-])c(Sc3cccc(Cl)c3Cl)s1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677884 NVBORKMZXVQKAS-LJAQVGFWSA-N 683.557 9.112 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1c(F)ccc([N+](=O)[O-])c1F)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962695076 CROUZYNJFYNRNG-QFIPXVFZSA-N 522.426 5.697 5 1 KKBF CCOC(=O)C[C@]1(Cc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006606 ANKOPFRBBGJMGW-SETSBSEESA-N 576.005 5.272 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2c3ccccc3c(Cl)c3ccccc23)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963098350 PLWDZJHZEZKZDY-ZSFNYQMMSA-N 630.187 10.039 5 1 KKBF CCC[C@]1(C2CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227721 DREDYMAXXFYYPM-IEWVHIKDSA-N 601.612 6.265 5 1 KKBF Cc1nc(-c2cccnc2)sc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230867 JAJNDQRHFUTJMF-WNJJXGMVSA-N 679.667 6.385 5 1 KKBF CC(=O)c1ccc(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)N(C(=O)c2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 1772651039 OGEWXNNBHJRAOW-PMERELPUSA-N 610.648 5.360 5 1 KKBF O=C(NCCOc1ccccc1)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4076657 DXTJJJHRQKKNCA-FYYLOGMGSA-N 500.338 5.189 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4208514 NZZNEKOHOPCVJI-ZNLUXHQJSA-N 549.411 5.119 5 1 KKBF C[N+](C)(C)[C@H]1CCCC[C@H]1O[P@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 28712532 FEEZDQROQYKQDT-NUNGYMSQSA-O 524.747 8.031 5 1 KKBF CCCCCN(C(=O)c1cccc([N+](=O)[O-])c1)[C@H](CC)c1nc2ccccc2c(=O)n1-c1ccccc1OC 35094406 SJFQLRPWIVRJQA-RUZDIDTESA-N 528.609 6.086 5 1 KKBF O=C(CCN1CCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCN6CCCC6)cc5)c4[nH]c23)cc1 49680128 BALRELTVFZEPNR-UHFFFAOYSA-N 713.839 6.035 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(Br)cc2)N=C(SCc2ccccc2Cl)N1 102273995 TVQCJBFQDPIMOL-HSZRJFAPSA-N 571.884 6.857 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105163813 CWQCQJYUZHGOIW-UHFFFAOYSA-N 530.028 6.331 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 169627202 CNKMAOCSOFHAPT-ROKFLXAXSA-O 825.186 13.079 5 1 KKBF CCOCCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](C)OCCOCC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C 299808140 OJFHDHSQPFICKB-NSOVKSMOSA-N 742.914 7.711 5 1 KKBF Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc23)cc1 473124843 XIGWXYBEEUFBQB-YTTGMZPUSA-N 600.700 7.761 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587002088 JIFGBMPCARRPRX-CLTKARDFSA-N 549.812 7.671 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)[nH]c12 587110760 JYIWAYVDEYQNCC-UHFFFAOYSA-N 530.222 7.605 5 1 KKBF O=C(/C=C\c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1ccc(F)cc1 587166304 AWRIKOUXFBRRBU-KTKRTIGZSA-N 535.487 5.636 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(F)cnc(Cl)c4[nH]3)c-2cc1F 587172348 GQXXJLGWWOUXSQ-UHFFFAOYSA-N 734.138 8.184 5 1 KKBF NS(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587173050 SDGSTEMXVCADHV-UHFFFAOYSA-N 759.795 6.644 5 1 KKBF CN1c2ccccc2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587340443 SVDSAHRTRSOWMD-YYFXGUOYSA-N 568.604 6.920 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c([C@@H](C(=O)O)c3cccc(Cl)c3)c2c1 587617452 GHSSERPSVMTIOE-VWLOTQADSA-N 592.029 6.422 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663787 QUSLRJMHSZPADZ-UHFFFAOYSA-N 546.628 5.238 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3sc4cc([N+](=O)[O-])ccc4c3Cl)c(=O)c3ccccc23)c(O)c1 587665165 IBFVYXFANIRDCM-UHFFFAOYSA-N 605.116 7.641 5 1 KKBF C[C@@]1(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008146 CSZBBJYVSDYYSJ-DLFZDVPBSA-N 573.049 6.135 5 1 KKBF COc1ccc2c(c1OC)[C@](CCCCCCC(=O)O)(c1cc3ccccc3c3ccccc13)NCC21CCOCC1 963188570 KHGFNNYEYMNMMS-BHVANESWSA-N 567.726 7.330 5 1 KKBF CC[C@]1(c2ccc3c(c2)CCCO3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212279 DBYPXZIZGOKMEK-IVUOSGLUSA-N 665.655 6.448 5 1 KKBF Cc1ccc([C@@]2(c3ccccc3C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 963229024 GQTZBWAGNHPLJV-DWEWYUIOSA-N 740.647 7.483 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)C)=C4C)c([C@H](C)O)c3C)[C@H]1C 2356831797 JRVXZNVLZRRCDL-AENKNVQRSA-N 785.086 12.330 5 1 KKBF Cc1cc(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])c(CS(=O)(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1C 1622497 QZEQMFAYAIAGRB-PHEQNACWSA-N 556.618 5.291 5 1 KKBF CCCc1c(OC)c(=O)c2c(OC)cc(OC)c3c4c(OC)cc(OC)c5c(=O)c(OC)c(CCC)c(c1c23)c54 1651431 OWCQUVMIMDXEAR-UHFFFAOYSA-N 546.616 5.852 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])ccc1OC 4081064 VMRMFVUGESCZTB-IXCJQBJRSA-N 584.025 5.123 5 1 KKBF Cc1cc([N+](=O)[O-])ccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1 49605221 RFHQOQBFQHJWQF-UHFFFAOYSA-N 550.059 5.141 5 1 KKBF CCCC[C@H](Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)O 53298801 CCDHGQMCZJIGRS-QFIPXVFZSA-N 556.597 5.272 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 82170287 ZDWOBDFRKWTVOJ-NUXAEGEFSA-O 680.029 7.190 5 1 KKBF C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c([N+](C)(C)C)c4nc(c(-c5ccc(C(F)(F)F)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95535809 JVBFHINNKVINFN-UHFFFAOYSA-N 780.963 11.266 5 1 KKBF COc1cc(N[C@@H](C)CCCN[C@@H](c2ccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)cc2)c2nnnn2C(C)(C)C)c2ncccc2c1 95590991 ZRUBUTBWUZCZQI-RYRLNICXSA-N 670.775 5.027 5 1 KKBF O=C(O)c1c(=O)c2cc(F)c(N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 101464319 NELTVMMIZFYDOG-UHFFFAOYSA-N 522.985 5.646 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccc(Cl)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191439 ZAYJHKLQJFDWRW-UHFFFAOYSA-N 544.036 7.159 5 1 KKBF COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195445228 XLBJDWWFNUFPHH-QYKFXKNISA-N 718.752 5.571 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cs2)cc1 587011720 BSIDDVOELCBKRT-UHFFFAOYSA-N 530.404 6.295 5 1 KKBF CCOc1ccccc1[C@](N)(c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(F)(F)F 587093593 VLSLKMWLJWGRQQ-PMERELPUSA-N 589.526 6.008 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c5ccccc5c5ccccc5c4[nH]3)c-2cc1F 587172252 DVKBJFUDJNIBHV-UHFFFAOYSA-N 780.835 10.303 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2c([N+](=O)[O-])cccc21 587469447 FDYLJSDVBZNEMJ-LJAQVGFWSA-N 538.597 5.666 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccn(COc4ccc([N+](=O)[O-])cc4Cl)n3)c(=O)c3ccccc23)c(O)c1 587661820 CXEHIIZNSNWASM-UHFFFAOYSA-N 645.116 6.659 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587669381 LFJASTAMEXCYKV-UHFFFAOYSA-N 542.592 5.448 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 618012528 MNKGGUKXFHYTJT-ZWEIEUJTSA-N 611.739 7.319 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O 936069826 SSZVJOJPPUPCBF-FMXUMUPOSA-N 582.913 11.534 5 1 KKBF in-vitro CCn1ccc2ccc([C@H]3N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)cc21 963008295 BKZBTJBXEIKGHL-IGYGKHONSA-N 512.613 5.898 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)Nc3c(Cl)cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215441 BDDQFDRNKQPGFN-NRUKRWIHSA-N 656.991 5.318 5 1 KKBF CC1(C)Cc2oc(=O)c(NC(=O)c3ccccc3)cc2[C@@]2(C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963242142 WKGZZMATLDPRFX-QGDVVULKSA-N 786.750 6.891 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]2(c1ccc2ccccc2c1)c1nnn(-c2ccc([N+](=O)[O-])cc2)c1C 963840808 BRXNCOFVJBWYFR-JRYPVQGPSA-N 633.705 6.874 5 1 KKBF COCCCN1CCN(CCCCOc2ccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)cc2)CC1 1857774361 KHUYKCSVYBYFGJ-MKCFTUBBSA-N 646.766 6.441 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158657812 OPKXZCVOIRTENR-JCGOJSMZSA-N 801.985 9.192 5 3 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 2480848 JIZMMYHIKMICRA-UHFFFAOYSA-N 551.983 5.959 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)Cc1ccc2ccccc2c1 14087672 DMPUIQVQMKBKRW-DHUJRADRSA-N 634.733 7.588 5 1 KKBF CC(C)O[C@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1OC(C)C 26273973 CSNFZDMXWPEAMV-MAZIBIHTSA-N 636.922 6.639 5 1 KKBF COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1CCCCCCCCOC(=O)Cc1ccc([N+](C)(C)C)cc1 27078512 MZXXZPWUKUBCPS-UHFFFAOYSA-N 585.765 7.330 5 1 KKBF Cc1cc(OCCN(C(C)C)C(C)C)c2cc3c(OCCN(C(C)C)C(C)C)cc(C)nc3c(C)c2n1 27324281 CSGMPXBSJRCIMJ-UHFFFAOYSA-N 508.751 6.703 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 49918253 RUYRFDOAOQRHBD-UHFFFAOYSA-N 647.743 5.258 5 1 KKBF COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO[P@@](=O)(O)Oc2ccc([N+](=O)[O-])cc2)ccc1O 72106482 KXZCBJVJOVTJEH-PDDLMNHVSA-N 681.499 5.276 5 1 KKBF COC(C)(C)[C@@H]1CC[C@@](C)(O)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 85930303 RRKGUCMFKYLBQP-LYDHCMBKSA-N 584.929 11.448 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 96095436 KFTUCHALFPKAFN-BTMCAZCFSA-N 887.219 12.937 5 1 KKBF CCCCN(CCCC)CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104967800 UBWHJRJAMBEMBR-SANMLTNESA-N 581.739 5.052 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=CCC=5)C7)[C@@H]%10[C@@H]4[C@]31C[N+](C)(C)C[C@]%12%151 253664588 GKXOHNJWRRFFIC-PETGLXJZSA-N 857.028 11.788 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255242888 NBZANZVJRKXVBH-QNVFDYMBSA-N 552.887 11.433 5 1 KKBF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587000880 MPUDBHQRROSMHR-QHCPKHFHSA-N 609.436 6.331 5 1 KKBF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587141572 UAJHHEZVVWTRDL-OAHLLOKOSA-N 519.780 5.092 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200759 NDXDZYUCBWFQJM-QJWGWKRISA-N 607.623 6.907 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)CC1)CC2=O 587473401 UBBFKWLTEBRMMI-DEOSSOPVSA-N 511.575 5.017 5 1 KKBF CC[N+](CC)(CC)CCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)c1OC 653719561 NNZBAZQLTYOPOC-UHFFFAOYSA-O 711.946 5.687 5 1 KKBF CN1C(=O)C[C@@H]2CN[C@](CCCCC3OCC(C)(C)CO3)(c3cc4ccccc4c4ccccc34)c3cccc1c32 963020024 FYAPLIWDBATWGR-MUVVOIGYSA-N 548.727 7.249 5 1 KKBF Cc1ccc(C)c(-c2nc3ccc(Cl)cn3c2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963214983 AMKGSYIOOUOTNL-ZJJOJAIXSA-N 760.159 8.143 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCc3c(C(F)(F)F)cccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218277 QVHAIXGTAHBYBB-VCTRWQRLSA-N 675.572 6.678 5 1 KKBF CCCCCn1cc([C@@]2(Cc3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963225035 AGCKXFHENGFJCZ-FMZWIXTRSA-N 815.279 9.754 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccnn2-c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240905 SSOCDVQLUGSHSJ-MFMCTBQISA-N 647.600 5.744 5 1 KKBF CC(C)C(=O)OC[C@]1(C)[C@@H](OC(=O)C(C)C)CC[C@]2(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]21 1772645034 XUMNUVPSFJBSCN-TXLUTNNLSA-N 746.810 6.230 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC 2356487956 SWAVOVMQOZIPBB-UHFFFAOYSA-N 598.956 12.412 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@H](CC=C(C)CO)C2(C)C)C1(C)C 2356655680 KLRUZCOWGGBNGT-CIHHIEFNSA-N 689.125 14.455 5 1 KKBF CC(C)[C@@H]1Cc2c(c(O)c3c(=O)cc4oc5c6c(c(O)c7c(=O)cc8oc2c3c4c8c57)C(=O)O[C@H](C(C)C)C6)C(=O)O1 2356782460 FHFVNJZHZNUJEP-HOTGVXAUSA-N 568.534 5.121 5 1 KKBF CCOc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[C@@H](OC)C(N)=O)cc2)c(OC(C)C)c1O 2356807269 VIQRTJTYLOOEMK-ZGAWMTGXSA-N 905.874 5.179 5 1 KKBF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1 263591657 SDVVSJQTYKFAFR-UHFFFAOYSA-N 504.550 5.142 5 3 KKBF C[C@@]1(CNCc2ccccc2)C[C@@H](CCc2ccccc2)N(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1Cc1ccc(O)cc1 6040563 UAOSXJFTICMPKG-LLMATUJJSA-N 563.698 6.555 5 1 KKBF Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCCc4ccccc4)CCC2CC3)c1 71332671 GABVSGLOWYHOBW-UODQPQBTSA-N 523.619 6.797 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cc5c6ccccc6ccc5c5ccccc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 72150253 NBMBSFZTFGJMGR-GTPNLVIDSA-N 625.677 7.686 5 1 KKBF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 82147891 WPERAVLXJIQBCB-KSFYIVLOSA-N 513.520 5.991 5 1 KKBF O=[N+]([O-])c1cccc(-c2cc(CN3C[C@H]4CC[C@H](C3)N4Cc3ccnc(-c4cccc([N+](=O)[O-])c4)c3)ccn2)c1 100068077 NPDBDOCCYYTVIN-VSGBNLITSA-N 536.592 5.476 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3c(C)cccc3Cl)c2cc1OC 105113259 SWTGGZOZDSSSHP-UHFFFAOYSA-N 593.084 5.646 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@H](CC)CC[C@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105176366 DIEUOIAYFIXGAL-NHCUHLMSSA-N 547.656 5.764 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359496 UNNYHGFSXOIDCD-RCOJRGJKSA-O 786.899 5.577 5 1 KKBF O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@@H](ON(c5ccccc5)[C@H]4c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 195482082 DDPOQCPGGSSIPN-CSKGYRQTSA-N 842.821 7.196 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)C[C@H](F)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253907879 UDPARJKMQKQQOG-UEGHNMJASA-N 979.149 7.446 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255277473 WOTSVDYWYPZSJS-ZRDUHDQWSA-N 580.806 6.506 5 1 KKBF O[C@H]1CC[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c2c2c4c4c6c6c(c%117)c%12c7c%14c%11c%12c%15c%18c%14c%20c%21c%15c2c2c4c6c7c%11c2c%15c%14%12)=C2C[C@@]4(CC[C@@H](O)C[C@]94C(=C%17C%19)[C@H]%10[C@H]%16%13)[C@@H]([C@H]85)[C@@]23C1 299809661 LSJSESLTYNKSAE-KERXFDNLSA-N 872.938 14.166 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587047632 ZCKPMELVWXYRPP-SANMLTNESA-N 614.533 8.354 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587329494 XZAMAIWLTWMOMN-XCZPVHLTSA-N 503.913 6.704 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2OC)c([N+](=O)[O-])c1 587837882 AEIDQGMMOLVUFC-RKOGDMNLSA-N 622.513 5.951 5 1 KKBF CCOC(=O)CCCCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962679012 SKCBZJFIYAPXRN-JGCGQSQUSA-N 628.644 7.087 5 1 KKBF C[C@]1(c2cc([N+](=O)[O-])ccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239150 OHHNZWRNZQYTRG-IEWVHIKDSA-N 658.551 5.780 5 1 KKBF Cc1cc([C@]2(c3ccc(I)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963242908 YTKMWLJWXSZROP-DWEWYUIOSA-N 798.546 7.069 5 1 KKBF C[C@@H](c1ccc(Br)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857575534 ADYUXONSVSNWPF-INIZCTEOSA-N 611.484 6.790 5 1 KKBF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)nc2sc(CC)cn12 1857613089 QTHMHWSOILLJQO-UHFFFAOYSA-N 593.489 6.201 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356583146 LIHYAHCZKCBCHN-DFZIVHBMSA-N 731.027 8.702 5 1 KKBF COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])c4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 71318462 HZYNNUAOHOLDPY-UHFFFAOYSA-N 608.651 5.468 5 1 KKBF CC[C@H](C)[C@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 104323456 MUKZAXUEFDSOPE-AVRDEDQJSA-N 589.601 5.370 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCc3cccs3)c2cc1OC 163914551 RTKBJZXBPHEVGR-UHFFFAOYSA-N 700.906 7.877 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165167991 VABALLMUEGAJQM-LJAQVGFWSA-N 871.432 9.014 5 1 KKBF N=C(N)c1ccc(OCc2cc(COc3ccc([N+](=O)[O-])cc3)cc(COc3ccc(C(=N)N)cc3Cl)c2)c(Cl)c1 169318695 JMUOVWSZURAOCN-UHFFFAOYSA-N 594.455 6.207 5 1 KKBF Cc1cc2c3c4c(c(O)c5c(=O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@@H](C)O[C@H](C)C7)c53)[C@@H](C)O[C@@H](C)C4 238749099 BJBFRXDNHVXGCR-ZJIFWQFVSA-N 510.586 5.968 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3cc2c1-c1c(O)cc2cc(O)c3c(=O)cc(C)oc3c2c1OC 238782017 JUBLUNYIZBICLS-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF COc1ccc([C@@H]2[C@H](c3ccccc3)N[C@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 253921158 SQZLNIAJCUCCDV-KLSCSJJOSA-N 621.646 5.330 5 1 KKBF COc1ccc2nc3ccc4ccn(C[C@H](O)CN5CCC(C6CCN(C[C@@H](O)Cn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 377819880 DPAPEWUYBPAMKW-LQFQNGICSA-N 776.982 7.862 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2c3ccccc3c3ccccc3c2[nH]1)C(C)C 586921684 UCDQMENLGWZMNB-WTMWNUGMSA-N 735.906 10.592 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1cc(F)ccc1[N+](=O)[O-] 587572061 RAGAVWZSSHBQBO-LBNVMWSVSA-N 517.465 5.730 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)O)c2c1 587621570 WBLFFLHZMPZFSF-UHFFFAOYSA-N 527.530 5.099 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587842391 UXFSTWLXICEJRN-LFPIHBKWSA-N 565.417 5.205 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587860385 UXIDDNADPGTQFY-UHFFFAOYSA-N 567.838 6.607 5 1 KKBF COc1ccc2c(c1)[C@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc31)N(C(C)C)CC2 962093189 PIDBTRZYJPLVKW-SSEXGKCCSA-N 537.657 5.666 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(C)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 963147853 OUPOTEXDCUYRTF-IELIKLEGSA-N 607.641 5.105 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 963181739 HHUXNWHRJFIKCA-RBBKRZOGSA-N 555.734 5.920 5 1 KKBF Cc1nc(C(F)(F)F)ccc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221063 JWZUASJYZHELEH-ZOYWYXQUSA-N 678.576 6.455 5 1 KKBF C[C@]1([C@@H]2C[C@H]2c2ccc(Br)cc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222475 YSSOSTJEKXYJBX-XXYCCLMFSA-N 732.515 7.390 5 1 KKBF Cc1cccc2c1[C@](C)(c1ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963915491 NRAQUFWVQOJMEJ-RCRUUEGKSA-N 550.583 6.735 5 1 KKBF COC(=O)/C=C/Oc1c(OC)cccc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-] 1772624189 XHYJMCKLHBLVNY-SZHIFFBKSA-N 685.527 6.466 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCN(C)C[C@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857591173 WYUQBQYXHFALDV-QHLVILHISA-N 613.751 7.170 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356433171 ZJEXZWYLJSEOID-WATOQTLNSA-N 897.200 6.976 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 2356525643 WSSDCOMNIRJABY-IVNSSBRLSA-N 843.166 13.416 5 1 KKBF C[C@]12CCCc3coc(c31)C(=O)c1cc3c(=O)c4c(c(=O)c3cc12)c1c(=O)c2cc3c(cc2c(=O)c1c1c(=O)c2cc5c(cc2c(=O)c41)[C@@]1(C)CCCc2coc(c21)C5=O)[C@@]1(C)CCCc2coc(c21)C3=O 2356793203 KHPGHFDDGVWCQK-UPMPAGDASA-N 948.936 8.420 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@H]5C(=O)OC)C(CCC(=O)O)=C4C)c(C)c3C=C 2356869490 XMVARKPROSKXMI-HKBQPEDESA-N 588.664 6.940 5 1 KKBF CC(C)[C@H](C)/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27648883 NYMUCYJDKUTSOQ-DOCXRBACSA-N 501.461 8.126 5 1 KKBF CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27708338 ZORHROMCXSOKDR-UHFFFAOYSA-N 526.626 5.717 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(N4C[C@H](C)C[C@@H](C)C4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163697 YDRKQRWIARUERX-QZTJIDSGSA-N 501.612 6.333 5 1 KKBF CCCCCc1nc(-c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174314 GUCKZEJNLWOEIZ-BYTLBFQTSA-N 503.647 7.231 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccc(F)cc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105197822 IAOVOJWWHDMBTK-UHFFFAOYSA-N 527.581 6.645 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4cccc(F)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198701 QAUXOLCLORDCFV-UHFFFAOYSA-N 557.607 6.653 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NC1CCN(Cc2ccccc2)CC1)OCc1ccccc1 163562019 RJSVYTKOIZGLTD-PMERELPUSA-N 684.819 5.694 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@H](CO)Cc2ccccc2)c([N+](=O)[O-])cc1OC 164083266 WUZMOQRSGFCNEH-VWLOTQADSA-N 639.661 5.855 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@@H]%11[C@H]7%10)[C@H]%12[C@@H]9%16)c48 169364304 RBQIUJLLUISZIU-FQYUALDYSA-N 796.823 14.225 5 1 KKBF CC1=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169715729 JWIXQLYEPDLLJM-BHYZAODMSA-N 593.728 5.117 5 1 KKBF CCNC(=O)[C@@H]1C(COCCN)=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169716189 RMZQYYSAXZUYOD-YBZKQSBQSA-N 694.877 5.113 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@]23O[C@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1 257501569 OFNSUWBAQRCHAV-HFVXHMPPSA-N 584.885 9.759 5 1 KKBF endogenous,in-man C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C/C=5)C7)[C@@H]%10[C@@H]4[C@@]31C[N+](C)(C)C[C@]%12%151 299819548 GKXOHNJWRRFFIC-HGRLQKJHSA-N 857.028 11.788 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587088209 VFJJHUNWNAZEQG-ZHACJKMWSA-N 637.479 7.875 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5ccc(Cn6cc([N+](=O)[O-])c(C(F)(F)F)n6)cc5)nc4c3)o2)cc1 587117563 FMVUETSFVYYTHD-UHFFFAOYSA-N 561.480 6.127 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cncc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200257 BJMJHYBKOGFRCW-KEEVHDRGSA-N 563.614 6.393 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(C(=O)OC)c(Nc3ccccc3)c(F)c2[nH]1 587265827 XZWKXZWUHIJUHM-CQSZACIVSA-N 522.489 5.492 5 1 KKBF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)CC3)c1 587360543 PVJWMKUPTPWVQW-RUZDIDTESA-N 560.484 7.065 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Oc3ccc(C(=O)OC)cc3OC)c([N+](=O)[O-])c1)CC2=O 587473445 VDSYKWLICMMUEE-XMMPIXPASA-N 507.495 5.547 5 1 KKBF CN1c2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc3c(cc21)c(=O)c1ccccc1n3C 587518980 RYJUSWOBWXZZRP-UMSFTDKQSA-N 512.609 6.561 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc(F)c3)c2c1 587619152 ZYDUFHMTENQDLO-UHFFFAOYSA-N 537.447 5.274 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3C(F)(F)F)c(C(=O)C(F)(F)F)c2c1 587619868 LORFJMKFEAFRIC-UHFFFAOYSA-N 587.454 6.316 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C\c2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587683036 SXHPPLCRDXGDCA-CPATWYJWSA-N 546.234 6.750 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Oc3ccc([N+](=O)[O-])cc3Cl)c(F)c2)N1 587724364 HIEDGYISGCIZGC-KPWVOAKYSA-N 509.734 6.705 5 1 KKBF Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(Nc2ccc(C)c([N+](=O)[O-])c2)nc1N(C)C 653727948 XGGZGPUHUFLDEN-UHFFFAOYSA-N 593.566 6.335 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)[C@H]2C=C3C(C)(C)CCC[C@]3(C)O2)C(C)(C)CCC1 936070132 GFPJSSAOISEBQL-MZURJARSSA-N 552.887 11.817 5 1 KKBF in-vitro O=C(C[C@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(OC(F)F)c1 963225843 BMBOEWIEIVHYSS-UVMFRMCBSA-N 757.577 7.101 5 1 KKBF COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1O[C@](C)(C=Cc1c(O)cc3oc4c(OC)cccc4c(=O)c3c1O)CO2 2356532746 WGDMAYIQPVHOTQ-MGBGTMOVSA-N 612.543 5.289 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4055853 QKFXCUUFXIPRIF-VPUSJEBWSA-N 552.027 5.971 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H](CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 15449259 GVEAYVLWDAFXET-SOELJFMKSA-N 572.875 6.111 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(OC(F)(F)F)cc3)c-2c/c1=N\C1CCC(OC)CC1 72316843 GUSGYHIQYWRCQO-NXEFEZKASA-N 589.618 7.034 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3c(OC)cccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82135292 BPWOYVISNYWJCD-RBUKOAKNSA-N 519.602 5.332 5 1 KKBF O=C(/C=C/c1cccc(O)c1)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103219759 BZWJDYDDVOLPJH-FQKQOIFNSA-N 500.898 5.435 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccs3)c2cc1OC 105136122 GKHAIDZTEBXJDM-UHFFFAOYSA-N 604.733 5.584 5 1 KKBF CCCCCc1nc(-c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C 105190594 XKWXPCIDHOKLGA-UAHLZQMASA-N 503.647 7.231 5 1 KKBF CC[N@+](C)(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCC[N@@+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 299806109 JJSKTTNIOYMAJG-IKLFXBHTSA-N 763.165 9.105 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299823530 FILPLMRNGCCANH-AYABVIFNSA-N 798.886 6.258 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587142279 QZHBAOPOSVYMAC-WRONEBCDSA-N 686.092 7.767 5 1 KKBF CCCCOc1cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2cc1Br 587270141 QNPGURDEBPGOLA-UHFFFAOYSA-N 501.381 5.432 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(C5CCN(C(=O)c6ccc([N+](=O)[O-])cc6)CC5)[nH]c4c3)o2)cc1 587270182 ROFYMWVNYYUNPT-UHFFFAOYSA-N 524.537 5.217 5 1 KKBF CCOC(=O)C(=O)c1c(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619977 NBJJRFSMKNWYNF-UHFFFAOYSA-N 591.520 5.317 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587748219 SUNYNCMUQYGDSC-HAWMADMCSA-N 535.369 6.492 5 1 KKBF CNc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749475 YMFIUOYJJPMHOG-RZFZLAGVSA-N 514.351 5.062 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587752618 SHDAWHSOQXIKDB-YYCSVKJFSA-N 567.411 5.572 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587858893 DACFRULGUMIGKQ-UHFFFAOYSA-N 567.838 6.607 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2ccc(C)cc2[N+](=O)[O-])o1 587865804 JQWDMFWKGUCOFH-UHFFFAOYSA-N 515.444 6.045 5 1 KKBF COc1cccc([C@]2(c3cccc([N+](=O)[O-])c3)c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)n1 962572431 KXNYHGJVCXNWID-PJTQZDKOSA-N 628.641 5.946 5 1 KKBF CC(C)=CCC/C(C)=C/C[C@H]1Cc2c(OCCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc(=O)n(CCCO)c2CC1(C)C 1857541342 YLPVTKSQEHGJNA-NFPRBCDZSA-N 629.820 5.710 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3[C@@H](C)OCCO 1857580882 YQXBPTNVFRDORG-CLLDFNAGSA-N 709.844 6.299 5 1 KKBF C/C=C1/CN2CC[C@]34c5ccccc5N5[C@H](C(=O)O)[C@H]1C[C@H]2[C@@]53n1c2c(c3ccccc31)C[C@H]1[C@H](C(=O)OC)[C@H](C[C@@H]24)/C(=C\C)C[N@@+]1(C)[O-] 1857628078 WCPGHVYZEYNHDM-AHBPUFTRSA-N 660.815 5.281 5 1 KKBF COc1ccc(Cl)cc1N(CC(=O)NC12CC3C[C@](C)(C1)C[C@@](C)(C3)C2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1857632734 JAABFXOFSVQWSG-GVGIJBBXSA-N 562.088 5.317 5 1 KKBF CC[C@H](C)CCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)OC[C@H](O)[C@@H]1O 2356521464 ZBOMTHMFCQJEHX-JRFHOLLHSA-N 817.117 11.010 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C[C@H]2C(C)(C)CCC[C@@]2(C)O1 2356727058 FSLLIPKSVXRYJI-OMBCEYFDSA-N 552.887 12.022 5 1 KKBF Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC[C@H]4C[C@@H]4c4ccccc4)ccc3n(C)c12 26289129 VWXZMCCBPAHIRF-RCZVLFRGSA-N 506.650 5.662 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1cccc(C(F)(F)F)c1)C(C)(C)O2 49841314 LOPSNNFYIWKINC-DYZNQRIRSA-N 645.630 7.273 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 58480532 HWEMHNXMYAJNGD-HZFUHODCSA-N 526.936 6.936 5 1 KKBF CCc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6[C@@H](C)OCc1cccc(I)c1)c(C)c5C(=O)C4)[C@@H](CCC(=O)O)[C@@H]3C 95579582 HMFZTIHQDSGJQW-OSADXMDESA-N 768.696 9.126 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105177195 ORYLCHDGWFCJOF-UHFFFAOYSA-N 549.672 5.502 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165299406 DKSBZPMDKRHXCD-UHFFFAOYSA-N 863.865 8.093 5 1 KKBF O=c1oc2ccc(Cl)cc2c(O)c1C(c1ccccc1[N+](=O)[O-])c1c(O)c2cc(Cl)ccc2oc1=O 169341246 DSDHNWDRKPYEBV-UHFFFAOYSA-N 526.284 5.706 5 1 KKBF Cc1cc(C)cc(-c2c(OCC[C@H]3Cc4ccccc4CN3)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1 169718082 YOSJLGPAYYVVRF-NRFANRHFSA-N 503.986 5.857 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 586922086 JDQOQVPYNVAEAH-WJOKGBTCSA-N 671.650 7.573 5 1 KKBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 586956868 XXTNYDYLBZXDCE-UHFFFAOYSA-N 507.575 5.086 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587011622 TWFZLCQJBYUISX-CCFWVRKCSA-N 561.079 7.499 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587198415 JJCUMYFVACEVCO-UHFFFAOYSA-N 569.415 7.286 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587692334 GVNOHULRILVMDF-IPQOISQHSA-N 510.190 6.629 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587742895 BPACBRNXBXAYDJ-BSEYFRJRSA-N 529.362 5.486 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587858260 PRFYHLZAYZNTEB-KPWVOAKYSA-N 575.441 6.789 5 1 KKBF CCOC(=O)CC[C@@]1(c2ccc(CN3CCOCC3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217896 DMVFNOUGLBGLER-FJOUAFLFSA-N 780.787 5.888 5 1 KKBF O=C(C[C@@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 963239378 QHMQPVSZLXKEFM-UBOZLPQGSA-N 726.016 7.153 5 1 KKBF COC(=O)[C@H](CCCNC(=N)N)NC(=O)COc1cc(OCC=C(C)C)cc2oc3cc(OCC=C(C)C)cc(OCC=C(C)C)c3c(=O)c12 1772616695 HDWOIRWMYDJVFG-MHZLTWQESA-N 692.810 5.281 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc(C)cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857542877 KYTKHFUFSCUNOQ-QNGWXLTQSA-N 843.742 7.524 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc3ccccc32)cc1 1857606741 AAKMKWHBWPXGOU-UHFFFAOYSA-N 539.548 5.840 5 1 KKBF COc1cc2cc(-c3nc4cc(Cl)ccc4n3Cc3cc(C)cc(C)c3)c3cc(OC)c(OC)cc3c2cc1OC 1857640614 LAZFRAQEKXJWOD-UHFFFAOYSA-N 567.085 8.363 5 1 KKBF CNC[C@@H]1C[C@H]2[C@H](O[C@H]3[C@@H](C(=O)Oc4c(CO)[nH]c5ccc6cc7ccccc7cc6c45)O[C@@]4(O)[C@@H](O)C=C[C@@H]2[C@@]34O)[C@]2(CC[C@@H]3C[C@]4(CCCC45CCCC5)[C@@H]4C=Cc5cc(O)ccc5[C@@]432)[C@@H]1O 2356352990 FOVUCRRCGJRAJI-ZHUMVBHESA-N 935.127 7.039 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCN(Cc4ccccc4)CC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529287 YAWPPIAPUSJCAG-OFGIETDASA-N 622.809 7.739 5 1 KKBF CCCCOc1c(C(F)(F)F)cc([N+](=O)[O-])c(Nc2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-] 31458349 PJBCTWXGXDEKCF-UHFFFAOYSA-N 502.755 6.512 5 1 KKBF O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCCc2ccccc21)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 49917663 HNXPMVTZVVNAOQ-VMPREFPWSA-N 541.648 6.230 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 72120347 NANDRWLLBIOTCR-UHFFFAOYSA-N 621.619 7.735 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 95543897 OAFBIZYJUXENKR-OYICYBEDSA-N 821.109 8.680 5 1 KKBF COc1ccc(NC(=O)C2=C(C)N=C3C[C@H](c4ccc(OC)c(OC)c4)CC(O)=C3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 103958207 COUZLVGVVLLMMX-JRPXNJEYSA-N 569.614 6.461 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 164081152 QRAASHCFHPTNDL-UHFFFAOYSA-N 669.827 6.209 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165261864 ATFRAPMNMWJHAH-HHHXNRCGSA-N 864.853 8.024 5 1 KKBF CC[N+]1(C/C2=C\CCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 169352228 QSZSGNOPAHYALR-WNFQYIGGSA-O 617.446 7.845 5 1 KKBF CC(/C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C 255221393 JMZDCQZKLCHTFI-OIAKKKNZSA-N 568.886 11.028 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1[C@H](C(C)(C)O)CC[C@]1(C)O 257562089 VDFVQEJGOSCZNZ-LUXSYUBKSA-N 570.902 10.793 5 1 KKBF endogenous,in-man CCCCC1CCC(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 586885968 AQKXEZLRAQAGHR-UHFFFAOYSA-N 510.590 7.309 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(O)ncnc4[nH]3)c-2cc1F 587171972 CVTXPBKATREECO-UHFFFAOYSA-N 698.690 6.492 5 1 KKBF Nc1ccc(C(=O)CCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587251825 OXUVUWQRVQHFNC-UHFFFAOYSA-N 519.513 5.243 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cccc([N+](=O)[O-])c2[nH]1 587257324 GSKFWTCNGGZBCA-TXRMRCDXSA-N 822.950 5.461 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C 587328642 VMMXXZGSTIWRRA-PXJZQJOASA-N 517.940 7.012 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(C)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587403533 IHCWNAMNEXNSOE-KDXMTYKHSA-N 651.627 6.805 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c[nH]c4ccc(Br)cc34)c2c1 587618439 PSBBPJVOQIBRRM-UHFFFAOYSA-N 569.437 6.029 5 1 KKBF Cc1ccc(C2(c3ccc(C)s3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963215876 NTSZVNOCGLCBKD-MHZLTWQESA-N 697.747 7.501 5 1 KKBF O=[N+]([O-])c1ccc(Sc2[nH]c3ccccc3c2CCN(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 1857771261 RXMZNQNBGYJMJU-UHFFFAOYSA-N 538.629 7.380 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356483143 XUVZSAFURDVSTH-RRRSLPDISA-N 568.886 10.954 5 1 KKBF CC(C)=CCC[C@H](C)CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC[C@H](C)CCC=C(C)C 2356577859 VCBGPHCUVKXFAF-MAZIBIHTSA-N 540.920 13.098 5 1 KKBF CCCCNC(=O)[C@H](c1ccc(-c2ccccc2)cc1)N(CCN(C)C)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158658649 WLODZZFVZOPJFO-HLFYWILQSA-N 788.946 7.174 5 3 KKBF COc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1OC 775423 CGXNXPRYTUPJQY-UHFFFAOYSA-N 551.527 5.063 5 1 KKBF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 28569360 HRGNDIHLYLURNE-OARDWFSCSA-N 587.589 5.141 5 1 KKBF CCN(CC)CCn1nc2c3ccc(O)cc3sc3c(NCCN4C(=O)c5ccccc5C4=O)ccc1c32 29323179 DGNOHKOJIXZPLV-UHFFFAOYSA-N 527.650 5.160 5 1 KKBF O=C([C@@H]1CCCN(CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 49032625 RYXVUGJQISKIFI-HSZRJFAPSA-N 510.638 5.158 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O 100772047 VIOJJXRZEGPFSJ-CHUYWBBRSA-N 618.899 7.924 5 1 KKBF endogenous,in-man COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 103284294 ABXPWBXTSHZRFJ-YTTGMZPUSA-N 594.712 5.201 5 1 KKBF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1 148631256 QUWJIOIQPOEQCW-QFIPXVFZSA-N 516.038 5.306 5 1 KKBF Cc1n[nH]c2cccc(Oc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)c12 165313662 HIRRXSSPQMOTRQ-UHFFFAOYSA-N 881.500 8.636 5 1 KKBF CCN(CC)CCCCCCCCOc1cc2oc3cc(OCCCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 206927430 OCWSYQYXBRPLRZ-UHFFFAOYSA-N 777.144 11.800 5 1 KKBF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586918014 VRHUTWUGZSJEKA-GJBXTBEHSA-N 560.562 6.061 5 1 KKBF CC(C)COc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1Br 587034344 DZPOVZAZYRHTAY-UHFFFAOYSA-N 555.479 7.696 5 1 KKBF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc12 587039500 YCKQNZFZVCKGIJ-CQSZACIVSA-N 593.621 5.593 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(Br)cc1 587618482 RRPHAQYSVQTOFW-UHFFFAOYSA-N 558.410 5.441 5 1 KKBF CCOC(=O)c1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619092 ZHNJRFVEAFLMBJ-UHFFFAOYSA-N 574.409 5.492 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587830727 WAYZZUWJVXHSGB-GUNSETOZSA-N 516.410 7.128 5 1 KKBF COC(=O)c1ccc(-c2ccc([C@@H]3N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)o2)cc1 963032910 YAXQKWDRIZRCKT-BHDXBOSCSA-N 569.617 5.970 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772870 BGKUOIJKFMLWNY-NDEPHWFRSA-N 662.415 6.286 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857651977 QKDMWUKADAUXCY-LJAQVGFWSA-N 700.597 7.089 5 1 KKBF C[N+]12CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)(CC1)CC2 1911577936 LTEDSKLEEXLKDM-UHFFFAOYSA-O 516.583 7.773 5 1 KKBF COCCNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2484614 MQVZEOIIVKWPSM-UHFFFAOYSA-N 537.956 5.534 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529271 FVJRHPMFFOVSGB-SDZGCHGRSA-N 545.723 7.844 5 1 KKBF CCc1c(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O 44430338 ZEWLQOODLJVDAO-UHFFFAOYSA-N 517.451 6.161 5 1 KKBF O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 49938389 VLFYTNAHXQPFMC-GGXMVOPNSA-N 733.093 7.302 5 1 KKBF CCOC(=O)c1cc(=O)oc2c3c(c4ccccc4c12)OC(C)(C)[C@@H](O)[C@H]3OC(=O)c1cccc(Cl)c1 98085383 ALUHVYZHOZSXGB-DQEYMECFSA-N 522.937 5.206 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1OCc1ccccc1 164081522 WRKIZENTHUWRPX-UHFFFAOYSA-N 635.673 7.461 5 1 KKBF CCC1=NC(CCCCOC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716133 NSXUBFCOCMDGJL-MPQUPPDSSA-N 679.862 6.304 5 1 KKBF CC[N+](CC)(C[C@H](O)COC(=O)[C@@H]1C[C@H]2C[C@@H]3[C@@]4(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)C[C@@H]5CO5)[C@@H]4CC[C@@]13C=C2C(C)C)C[C@H]1CO1 299841128 YBVPPANMMXJUFY-RYAJDBOWSA-N 747.071 5.137 5 1 KKBF CN(C)[N+](=O)NOc1cc(NCCC(=O)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C)C2(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-] 377845949 RIUFVHWQKRENMG-VCILBJDJSA-N 960.112 5.416 5 1 KKBF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586948441 IGERGHBYQGSTPO-UHFFFAOYSA-N 617.639 6.621 5 1 KKBF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCc1ccccc1 587204897 UOUWORVRMVRJML-NDEPHWFRSA-N 529.596 6.970 5 1 KKBF CCCc1c(-c2ccc(Cl)c(Br)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618091 MQFZRDNNVNVCLE-UHFFFAOYSA-N 578.872 6.921 5 1 KKBF CCCc1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618766 UNMHHFLKRPOMHZ-UHFFFAOYSA-N 544.427 6.268 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587677007 JQHZSYIDURWUIZ-WVDJIFEKSA-N 510.157 6.143 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1 587866641 HURADMRESRBWPQ-UHFFFAOYSA-N 522.823 5.395 5 1 KKBF COc1ccccc1-c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587933113 UDHVWPNRHZEVJG-UHFFFAOYSA-N 554.558 7.188 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@]2(c3ccccc3-c3ccc4c5c([N+](=O)[O-])cc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471244 CTUKIYDZCHPCEB-PMIWBHDMSA-N 871.905 11.678 5 1 KKBF C[C@@]1(c2cc(N3CCC(C(=O)O)CC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963015595 URICZEHAPRTBHT-QVWWMRLHSA-N 617.058 5.446 5 1 KKBF CC1(C)COC(CCC[C@@]2(c3ccc([N+](=O)[O-])cc3)c3scnc3C[C@H](C(=O)O)N2C(=O)OC(C)(C)C)OC1 963146229 NQYUIDYWHDIGQJ-NFQMXDRXSA-N 561.657 5.111 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)N1 963196368 TXFFHHLHWWKPQA-PGRDOPGGSA-N 521.835 5.066 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CC3(CCN(Cc4ccccc4)CC3)Oc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228957 FXKMSTSBMJKWOW-RXQWJGKGSA-N 782.806 7.530 5 1 KKBF COc1cc2ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)c(OC)cc45)c(O)cc(OC)c3c2cc1O 1772609067 JWZRLBMQBJHZKV-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF CC(C)=CCC=C(C)C=CC=C(C)C=CC=C(C)C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=CCCC1(C)C 2356554655 UTAFUWBLXSBGIT-UHFFFAOYSA-N 534.872 12.548 5 1 KKBF COC[C@]1(C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@H](O)[C@@H]1O 2356699232 KGVVZROPTQETMM-UVDVXVFLSA-N 745.054 9.192 5 1 KKBF CC(C=CC=C(C)C=Cc1c(C)cc(O[C@@H]2CCCCO2)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)cc(O[C@@H]2CCCCO2)c(C)c1C 2356706328 BVVJOZXISDAMBH-CDKYPKJRSA-N 729.058 13.528 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 774661 LNGOHVKFLRUOIV-UHFFFAOYSA-N 553.955 5.535 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 27210933 IKCOPTIVXBNSMS-MGBGTMOVSA-O 637.848 9.664 5 1 KKBF CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)O 27313299 AZXAHRBQFLYINX-UHFFFAOYSA-N 538.596 6.746 5 1 KKBF CCOC(=O)c1cc2cc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c3ccccc3c2oc1=O 64527931 RMBWTUASANZDMH-UHFFFAOYSA-N 512.565 7.266 5 1 KKBF O=[N+]([O-])c1ccc(Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)n2)cc1 103204277 DRXZPQQJAYIOHO-UHFFFAOYSA-N 572.523 5.951 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105138742 CNAKPWXIUNJVBY-UHFFFAOYSA-N 626.636 6.363 5 1 KKBF COc1cccc2c(=O)c3c(OC)cc4c(c3oc12)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150621648 SRWOEDAVVYEURV-SHTGVZGESA-N 732.779 5.874 5 1 KKBF CN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)c1 165282767 JUDCOEZTJPBHDC-UHFFFAOYSA-N 916.929 8.248 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165303807 KMKVOTAKIPPJHO-UHFFFAOYSA-N 891.919 8.733 5 1 KKBF COC(=O)[C@@H](CO)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 169356978 ZEIDQLFSKVITQT-YACUFSJGSA-N 849.944 9.613 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@H]5C(=O)OC)[C@H](CCC(=O)O)[C@H]4C)c(C)c3C=C 238741878 RSJXOJGBLRFZKW-CMUXQDGESA-N 590.680 6.896 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 254209922 ZDWOBDFRKWTVOJ-BOTBXSPWSA-O 680.029 7.190 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([N+]5(C)CCCCC5)[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]3[C@]2(C)C[C@H]1[N+]1(C)CCCCC1 299814026 GVEAYVLWDAFXET-RVAMUHKKSA-N 572.875 6.111 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cncc([N+](=O)[O-])c2[nH]1)C(C)C 586919611 GUMXBYLPJWUMQP-UKHVSBRUSA-N 681.771 7.589 5 1 KKBF CS(=O)(=O)c1cc(-c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc([N+](=O)[O-])c1Cl 586926441 POAYYMXSXJBDMG-UHFFFAOYSA-N 538.891 5.466 5 1 KKBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 586947864 BOZKJNRGIMSBFX-UHFFFAOYSA-N 555.616 5.543 5 1 KKBF CCOC(=O)c1cn(-c2c(-c3ccc(OC)cc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c(C(=O)OCC)n1 587621249 QYSMJWQNTFCUCG-UHFFFAOYSA-N 663.665 5.100 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1 587959371 LTMFWFAJTNUADO-WWMAXSSBSA-N 504.722 9.514 5 1 KKBF COc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)o1 963854009 LMNIQKQIOYSJHM-NIYFSFCBSA-N 522.554 5.898 5 1 KKBF CCCCO[C@H](C)c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]3C 1857536673 GFUWXFFNYBFKQO-DLNIMUOOSA-N 721.899 8.106 5 1 KKBF COc1ccc2[nH]cc(-c3cnc(N(C)[C@@H]4C[C@H]5O[C@@](C)([C@@H]4OC)n4c6ccccc6c6c7c(c8c9cc(Br)ccc9n5c8c64)C(=O)NC7)s3)c2c1 1857563656 SXZUNPIHJZMDSI-UGGVDALXSA-N 773.713 8.647 5 1 KKBF CC(C)=CC=CC(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)CO 2356495230 KOOCNDCXBAIOHI-UHFFFAOYSA-N 550.871 11.520 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356573987 JEEGARLDXJKPPW-LHDUGUSYSA-N 911.362 14.119 5 1 KKBF CCOc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[C@H](OC)C(N)=O)cc2)c(OC(C)C)c1O 2356807267 VIQRTJTYLOOEMK-LFGICVIVSA-N 905.874 5.179 5 1 KKBF O=C(NCCc1ccc(F)cc1)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774533 YOMKIXYCEVWXEN-UHFFFAOYSA-N 509.877 5.411 5 1 KKBF CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-] 26953796 JTAYLPLPEXUFKU-FIRIVFDPSA-N 593.684 5.473 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1cc2c(cc1Cl)OCO2 28654302 VDQGBPUAHSEYJS-KAYWLYCHSA-N 604.468 6.826 5 1 KKBF C[C@@H]1CCCCCCCc2cc(OCc3ccc([N+](=O)[O-])cc3)cc(OCc3ccc([N+](=O)[O-])cc3)c2C(=O)O1 66077732 HOTBJXNVYWFLNF-OAQYLSRUSA-N 548.592 7.103 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148988 HBJDQPOSUUHRHX-UHFFFAOYSA-N 513.573 5.816 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2 96926844 JQZORGJKJKJHPO-UHFFFAOYSA-N 629.093 5.427 5 1 KKBF COc1cc2c(cc1OC)[C@H](N1CCC(n3c(=O)n(Cc4ccc([N+](=O)[O-])cc4)c4cc(Cl)ccc43)CC1)CC2 96933823 CYLYVHBVGMOBGS-RUZDIDTESA-N 563.054 5.755 5 1 KKBF C[C@@]12C[N+](C)(C)C[C@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@H]5[C@@]35C=%23C[C@@]%215[C@]%1914)[C@@H](C%17=C8[C@@]1(C[N+](C)(C)C[C@@]%16%131)[C@H]96)[C@@H]72 169306088 ZFZBKFKWFKDQHN-CPXARHISSA-N 865.007 11.558 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169362511 IBSRUZNQVVJFNR-VFUXIDJRSA-N 533.668 5.848 5 1 KKBF CCOC(=O)c1cc(Br)c2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)[nH]c2c1 587118048 IZZPGRGDTFUKLW-UHFFFAOYSA-N 538.280 5.341 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2c3cccnc3c3ncccc3c2[nH]1)OCc1ccccc1 587219055 BLONGIQBZLSKSV-AJQTZOPKSA-N 677.765 5.541 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)c(OC)c1 587220353 QWCXOQCMTRNSAS-KDXMTYKHSA-N 713.794 8.884 5 1 KKBF O=C(N[C@@]1(c2nc3cccc([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237360 UZUDHDWEXFOGPL-YTTGMZPUSA-N 530.584 6.590 5 1 KKBF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@]2(c4ccccc4-c4ccc5c6ccc7c8ccccc8c(=O)c8ccc(c9ccc2c4c95)c6c87)[C@H]1[C@@H](c1ccc(O)cc1)O3 587315150 CCFIAXVBLWNGAW-CZLYANBZSA-N 872.882 7.975 5 1 KKBF O=C(O)CC[C@@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587352239 MFVCBNJKWJMIJP-CWTKIQHKSA-N 530.551 7.548 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)O2 587387531 UGSMUWHAJOTWII-FQEVSTJZSA-N 530.318 5.376 5 1 KKBF Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2Oc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1 587644579 FVXDFZNTTWUQFN-UHFFFAOYSA-N 549.414 7.732 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@H]3CCCCN3C)c3ccccc23)N1 587738544 PDBRJCPITRZTOI-XLUDOVTJSA-N 717.421 7.366 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc([C@H]3c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)o2)c(Br)c1 962635768 IUORGNGQOQBCAP-RBISFHTESA-N 530.422 6.454 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(/C(=C\NOCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1nccs1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672486 JQUWPVHURRSTQI-AYEGRNMNSA-N 697.692 6.245 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(C)c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 963146078 PGTZXIKXPHRNDK-UQBPGWFLSA-N 529.546 5.493 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(Br)[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222731 LRCPGIFWKLTUPB-DHLKQENFSA-N 649.410 5.649 5 1 KKBF Cc1cccc(CC[C@@]2(c3ccc(Cl)c(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963228488 SCTJRRCSYJVQIX-PFZMGBJZSA-N 766.178 8.755 5 1 KKBF COc1cc2c(cc1OC)[C@@](C)(c1c[nH]c3cccc([N+](=O)[O-])c13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963809505 WWRIUIFNJHDFFB-PMERELPUSA-N 538.560 5.106 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c(OC)cc(O)c2c(=O)c3ccc(OC)c(OC)c3n(C)c12 2356470924 IGMHABRPZUQJJA-FQEVSTJZSA-N 557.599 5.636 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C=CCC1(C)C 2356558967 SAMDWZZPFXLYCV-LQFBQNLCSA-N 713.012 9.343 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 3946021 BPUBHHAJFVYDJL-NOUICNGKSA-O 663.710 7.082 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154291 KBWSKNDPUWYLOL-ILBGXUMGSA-N 573.480 5.029 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 4208718 YJDPJXZWEXQCHE-BDYUSTAISA-N 553.999 5.115 5 1 KKBF COc1cc(C(=O)OCCCNCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 40401786 RIBTWTVJCLLVKL-UHFFFAOYSA-N 531.605 5.402 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82148275 AROPKYVEOBFLJF-UHFFFAOYSA-N 533.629 5.058 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCC[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2Cc2ccc(OC)c(OC)c2)cc1OC 85537073 LZVKNJYOWMYBAU-PGEBORKKSA-N 855.170 10.149 5 1 KKBF in-man CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C1=C(C)CCCC1(C)C 85541128 AIBOHNYYKWYQMM-XQLPMABESA-N 534.872 12.548 5 1 KKBF biogenic,in-vitro O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(F)cc5)c5ccc2s5)C=C4)C=C3)cc1 95540126 SPYQWUBJDJVNGP-UHFFFAOYSA-N 782.890 12.454 5 1 KKBF O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OC1CCCCC1)N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)OC1CCCCC1 95609582 RBAIFMWPSHMMFE-VMPREFPWSA-N 771.846 5.023 5 1 KKBF COc1cc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3ccccc3)c2cc1OC 105119305 ITQSOPXFCNPUGQ-UHFFFAOYSA-N 544.612 5.098 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCOc4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105190749 XSNQMKKFQZMHDF-UHFFFAOYSA-N 525.590 6.342 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCCOc3ccccc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198321 QWYGFYLYCBEMQE-UHFFFAOYSA-N 564.454 7.640 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCCc3ccccc3F)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)cc1 105198762 RJEYHLWSHXRLIF-UHFFFAOYSA-N 566.445 7.943 5 1 KKBF C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCC(NCCCCCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1 138928574 BRYUHVBCXYJNEY-RUZDIDTESA-N 583.781 6.198 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 169636654 YSGAYBLYIWOPCW-HMXLRXHVSA-N 660.892 7.369 5 1 KKBF FC(F)(F)c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253634954 WZFIEHXKZQVWLZ-GOICAKQASA-N 903.024 9.734 5 1 KKBF O=C(O)C1(C(=O)O)[C@@]23c4c5c6c7c8c4c4c2c2c9c%10c%11c=2c2c%12c%13c(c-5c5c%14c%13c%13c%15c=%14c%14c%16c%17c(c=7c7c8c8c4c9c4c8c8c7c%17c7c9c%16c%15c%15c%16c%13c%12c%11c%16c%11c%10c4c(c78)c%11c9%15)[C@@]%144C(C(=O)O)(C(=O)O)[C@@]654)[C@]213 253952337 ZHAOMBHNQWTLEH-KMRYNNCBSA-N 924.750 11.863 5 1 KKBF C/C(=C/CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CO)CO 255220907 JEVVKJMRZMXFBT-RIWYCVLESA-N 568.886 10.883 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 299812786 VWMQAEAFYYKUER-PTVFPHMBSA-O 822.932 6.422 5 1 KKBF CCCC[C@@H](OC(C)=O)c1ccccc1C(=O)Oc1cc(C(F)(F)F)nn1-c1ccc([N+](=O)[O-])cc1 474608438 LVIXPDRCXVOBNM-HXUWFJFHSA-N 505.449 5.813 5 1 KKBF Cc1ccc2ccccc2c1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586884746 YLFLWOSUOVSBGM-UHFFFAOYSA-N 512.521 6.974 5 1 KKBF COc1cc(C(=O)Oc2ccccc2-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1[N+](=O)[O-] 586986923 HOSQOKJJCKQREY-UHFFFAOYSA-N 518.481 5.955 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587056800 UUVOHDYOILLUBB-QFIPXVFZSA-N 562.435 5.706 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccc(-c4ccccc4Cl)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587063724 ZVIWDSLKOSWJCI-UHFFFAOYSA-N 573.004 7.756 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c12 587186228 RYIZOBPOBCUZSJ-UHFFFAOYSA-N 633.649 5.959 5 1 KKBF CCOC(=O)[C@H](C(=O)c1ccccc1)c1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617439 FSXZVFIGPTVLDS-NDEPHWFRSA-N 692.544 6.845 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)N1 587717293 KTQLQQLSLBAYER-SGANQWHYSA-N 517.370 6.207 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729735 IALYJVWMBWBJIR-OZAJXLCCSA-N 519.342 5.847 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587747184 MYVUZTMZRODHOZ-YHAMSUFESA-N 513.407 7.344 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)N1 587841721 CFRLPKXSSDEJOZ-QMTYFTJSSA-N 551.441 6.264 5 1 KKBF CCN(C)CCCCOc1cc2oc3cc(OCCCCN(C)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 653755935 ISHIAMGHTQOMLV-UHFFFAOYSA-N 636.874 7.899 5 1 KKBF O=[N+]([O-])c1cccc([C@@]2(c3cncc4ccccc34)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)c1 962635551 IKAXHJCBHSFBRX-ZQAZVOLISA-N 512.613 6.182 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(F)c([N+](=O)[O-])c(F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681254 UWMTYTYJAFMBIS-QFIPXVFZSA-N 522.426 5.697 5 1 KKBF Cc1ccc(-c2onc3ccc([C@@H]4c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)cc23)cc1 963212328 DESCAFJSOLIZEX-UZNNEEJFSA-N 712.671 7.675 5 1 KKBF CC(=O)[C@H](CS(=O)(=O)c1ccccc1)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230163 WNVVASVGQDYHFO-MPCNFJCNSA-N 729.720 5.363 5 1 KKBF COc1ccc2c(c1)[C@]1(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H](N=O)C2 963231623 YFHWXDGDEAWELZ-ITAFUGMPSA-N 666.599 5.412 5 1 KKBF O=C(O)c1ccc2c3c(ncnc13)-c1ccccc1[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241498 UWXBABBGBNMMKV-WZLIKJJVSA-N 751.664 6.383 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3c4cccnc4CCN3C(=O)c3cc(C(=O)c4cccc(C(F)(F)F)c4)c[nH]3)cc2[N+](=O)[O-])c(OC)c1 963558039 ZMDMDFBDBQOCRH-JGCGQSQUSA-N 700.626 6.943 5 1 KKBF O=C(CC12C[C@@H]3C[C@H](C1)CC(c1ccc(O)c([N+](=O)[O-])c1)(C3)C2)NCC(=O)N1CCN(Cc2ccccc2OCc2ccc(Br)cc2)CC1 1857647802 MOVOXSFQSIMZNB-DXSSITDSSA-N 731.688 6.331 5 1 KKBF COC(=O)c1cccc2c1Nc1cccc3c1N2c1cc(C(=O)OC)c2nc4cccc([C@@H](C)O)c4nc2c1[C@H]3C 2356432419 ZWQICGUFPUFQSL-JKSUJKDBSA-N 546.583 6.402 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4053117 UWXNYYRLMNLYLN-RBBKRZOGSA-N 519.863 5.555 5 1 KKBF CCOC(=O)C1=C(C)NC(=O)N(C(=O)OCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 26472990 ICSFHWOSCPAQNN-AREMUKBSSA-N 529.549 5.467 5 1 KKBF COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccc1 28524038 WOUWDEDSFHKJAE-UHFFFAOYSA-N 519.627 6.214 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28638033 LFHLFIOEMVBCLR-WUKNDPDISA-N 628.766 6.076 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398399 CQMHPRSNJHHVCH-IZZNHLLZSA-N 564.708 7.615 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@@H](c1ccc(Cl)cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 49881908 SOYNQLJBHLNMLB-IBGZPJMESA-N 528.981 6.084 5 1 KKBF O=C(NCc1ccccc1)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82135891 KIAZWBGIYMTHNA-UHFFFAOYSA-N 507.472 5.613 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 82136057 MXYZSZDQUNHHIW-UHFFFAOYSA-N 513.573 5.896 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104325562 UFGLXAIIOVFVAA-UHFFFAOYSA-N 625.634 6.460 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(N(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296793 ZOVLPPHOOJCHSX-WTYKUGBSSA-N 941.088 6.575 5 1 KKBF COC(=O)c1cccc2c1Nc1cccc3c1N2c1cc(C(=O)OC)c2nc4cccc([C@@H](C)O)c4nc2c1[C@@H]3C 238776428 ZWQICGUFPUFQSL-HZPDHXFCSA-N 546.583 6.402 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c([C@H](C)OCc1cccc(I)c1)c6C)C(C)=C5CCC(=O)O)CC(=O)c4c3C 254135258 YJLIRCWSGRVRKL-FRPAHBMMSA-N 768.696 9.646 5 1 KKBF O=C(O)c1cc2[nH]c(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586954535 JXFOOBMIEFJLKC-UHFFFAOYSA-N 645.693 6.566 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc([C@H]4CCCO4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587016305 JMWPDYYPRFUOLV-JOCHJYFZSA-N 525.542 5.820 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3 587536626 YBJMPPKNNQBURT-NDEPHWFRSA-N 538.069 6.791 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587578721 XCBPUNTUTZNGEG-UHSQPCAPSA-N 513.502 5.899 5 1 KKBF O=[N+]([O-])c1cc(N(c2nc3nonc3nc2N(c2cc(Cl)c(Cl)c([N+](=O)[O-])c2)[N+](=O)[O-])[N+](=O)[O-])cc(Cl)c1Cl 621477890 WFVDCNIAWBNMOS-UHFFFAOYSA-N 622.081 5.102 5 1 KKBF O=[N+]([O-])c1ccc(NCCCCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc12 653883159 RUHGWVMBVBUOMQ-UHFFFAOYSA-N 558.618 5.437 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933168 XRKOURBHCPRURX-CQLNJPBPSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CCOC(=O)CCCCC[C@@]1(c2ccccc2CN2CCCCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227658 QOPRLPMNUCSUGW-RKNQDKJLSA-N 820.896 8.212 5 1 KKBF CCOC(=O)CCCCC[C@@]1(c2ccccc2OC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227743 DWRGCHCCDBMNGE-GUFBGCBBSA-N 753.761 7.235 5 1 KKBF CCCC[C@@H](C(C)=O)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233988 LBJMOBJMHLVRBZ-TZTHSTJISA-N 631.638 6.080 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ccc([N+](=O)[O-])cc3)c3oc4nc5c(c(-c6cccs6)c4c3N)CCc3ccccc3-5)nc(Cl)nc21 963928903 QFHFMSHCPMTELZ-HUESYALOSA-N 781.298 9.247 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCN5CCN(Cc6nccs6)CC5)c([N+](=O)[O-])c4)c(Oc4ccc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772629759 HOKQYLDYJDKBCE-UHFFFAOYSA-N 964.615 9.070 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772653328 GUKXTYNYMKKOQT-FOQZPGKDSA-N 903.838 8.180 5 1 KKBF CCC(CC)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(OC[C@@H](O)C(C)(C)C)c1 1857758683 JBXDOJOCNHRRFF-CZNDPXEESA-N 671.853 7.349 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356471272 MUCOHWBULSBLLZ-PDTIXWETSA-N 731.027 8.536 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C 2356606845 GVOORTVDJMSUHI-YXQOSMAKSA-N 584.885 9.518 5 1 KKBF C[C@H](CNCCNC[C@@H](C)N1C(=O)c2cccc3c2c(cc2ccc(C(F)(F)F)cc23)C1=O)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 29407380 LZZTUFBIWSMRLC-WOJBJXKFSA-N 697.670 5.922 5 1 KKBF Cc1nc2ccccc2c2ccc(NC(=O)NCCCCCCNC(=O)Nc3ccc4c(c3)c(C)nc3ccccc34)cc12 58591696 BJQQUFTVXJGAQO-UHFFFAOYSA-N 584.724 8.210 5 1 KKBF CCCCC(O)(CCCC)[C@H](Cc1cn(CC)c2ccccc12)NCc1c2ccccc2cc2ccccc12 71331014 YQXHWQQNDVQHTE-DHUJRADRSA-N 520.761 8.780 5 1 KKBF C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149742 PKBPXSSBRKEVPI-IAGOWNOFSA-N 513.520 5.801 5 1 KKBF Cc1oc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 82163621 RSAMFRXSYXBTHH-UHFFFAOYSA-N 507.506 6.023 5 1 KKBF N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3ccc(F)cc3)c2c1)C(=O)NCc1ccccc1 95610064 PFEZJBGSVAHFPT-UWXQCODUSA-N 804.928 5.130 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164045349 JUIBYJIIGWOQDL-SSEXGKCCSA-N 674.802 6.907 5 1 KKBF CCON(CCNC(=S)Nc1ccc(Nc2ccc(NC(=S)NCCN(OCC)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 169337485 HEWIBJBIHGCDPN-UHFFFAOYSA-N 862.007 5.104 5 1 KKBF CCCCCN(CCCCC)C[C@@H](O)c1cc2ccc(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 169337966 QESHJYUBGCHVKY-XMMPIXPASA-N 514.459 9.034 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(C)(C)CCC1 169636656 RSHFXVVRRRVVNQ-XHUUEWEVSA-N 731.027 8.538 5 1 KKBF CCC1=NC(COC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716151 SPIJYUMJUFXBOQ-LQJZCPKCSA-N 637.781 5.133 5 1 KKBF Clc1ccc(-c2nnc(SCc3nc4c5ccccc5c5ccccc5c4[nH]3)n2Cc2ccco2)cc1 586966006 YSVNWFUBXQMVSE-UHFFFAOYSA-N 522.033 7.715 5 1 KKBF O=C(O)c1cc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587120887 YYBATORRTJLKDR-UHFFFAOYSA-N 574.393 6.273 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3cc(F)c(F)c(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587138073 FDTJEEMPALXBFC-UHFFFAOYSA-N 530.458 6.047 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587181312 XJYSCAIYDMOSNI-RUZDIDTESA-N 817.334 7.117 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1 587576344 OAMWPGQQJHPAGH-LITSAYRRSA-N 513.502 5.899 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587576576 OZDCGAJVWITOBI-RPLLCQBOSA-N 513.458 5.582 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccc(COc4cccc([N+](=O)[O-])c4)o3)c(=O)c3ccccc23)cc1OCC 587670363 VSWRSMQZLDGQSG-UHFFFAOYSA-N 555.543 5.630 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825424 DDNXJBSYVHTKBX-WKLKZGIPSA-N 670.581 10.550 5 1 KKBF Cc1ccc(Oc2ccc([C@@]3(C)N[C@@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2[N+](=O)[O-])cc1C 962625436 CJIQQOCGYTUCKD-PXDATVDWSA-N 516.472 5.765 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1nccn1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670917 HDMFDIYFALNMHU-NDEPHWFRSA-N 600.981 6.008 5 1 KKBF O=C1c2ccccc2[C@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N32)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962671790 SUQMRNUHSILMNN-OIDHKYIRSA-N 595.615 5.621 5 1 KKBF Cc1c([C@@]2(c3ccc(F)cc3)c3cccc(F)c3CCN2[C@@H]2CCSC2)oc2ccc([N+](=O)[O-])cc12 962706885 JUFVNBCQCZZAIP-LYZGTLIUSA-N 506.574 6.583 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2ccc(Br)cc2)(c2cccc(C(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226632 OWWIUJSDZNXJLG-AJCPBJRWSA-N 832.582 9.127 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)c3ccc4ccccc4c3O[C@H]2c2ccc(N3CCCC3)c(O)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227530 QCXMSXYUOGXYEB-VKVPMENQSA-N 848.821 8.140 5 1 KKBF CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccc([N+](=O)[O-])cc1)c1oc2nc3c(c(-c4cccs4)c2c1N)CCc1ccccc1-3 963242384 PPESOHXLXPWJBU-FPOUCGFGSA-N 626.782 8.761 5 1 KKBF COc1c(OC[C@H](O)CNCc2ccc(F)cc2)cc2oc3cc(OC[C@H](O)CNCc4ccc(F)cc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772657845 LYSGVPHRYDQDCJ-CZNDPXEESA-N 772.886 7.015 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C)C=CC=C(C)CCC=C(C)C)CO 2356706553 KGEHWBLVZVNSQJ-UHFFFAOYSA-N 552.887 11.910 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4217067 IHYVTFZXYZLZGO-SXOMAYOGSA-N 543.617 5.002 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCC[C@H]1OC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O1 28759554 RIGYYDBUJVIUEP-MKJQKWBQSA-O 504.669 6.381 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 42834078 CYJMOKFTYFAWKO-UWJYYQICSA-N 578.669 6.660 5 1 KKBF biogenic CCc1cc(=O)c2ccc3c(c2o1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)O3 66259785 UXZIEJGZUTUQSE-KAYWLYCHSA-N 588.525 5.467 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85562895 DSVRMAGYENFTLY-GDDYDVMSSA-O 863.235 13.801 5 1 KKBF endogenous,in-man C[C@]12Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@@H]1[C@@]1(C)CC[C@@H]3O[C@H](c4ccccc4)OC[C@@]3(C)[C@@H]1C[C@@H]2OC(=O)c1ccc([N+](=O)[O-])cc1 96272246 XFYILCZWJPXUMJ-MKSFZIRSSA-N 694.737 6.577 5 1 KKBF CCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(Cl)c2)c1C(=O)OCC 96928609 PSWSKWBLPMORHK-UHFFFAOYSA-N 516.937 5.806 5 1 KKBF CCCCOCCOC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104962557 KYAUKZTUSQFOOF-QFIPXVFZSA-N 543.667 5.110 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2c(Cl)cccc2Cl)cc1OCc1ccccc1 164097051 SNNJHYAVSSVETN-UHFFFAOYSA-N 662.482 7.512 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3ON([C@H](C(N)=O)c4ccccc4)[C@H](c4cc5ccccc5c5ccccc45)[C@H]3C2=O)cc1 254110993 APJOSNPABOIIJL-YXOGWZJSSA-N 557.606 5.075 5 1 KKBF COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-] 299826220 ZLXQHXUNKDKVQJ-UHFFFAOYSA-N 513.352 5.108 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)NC(=O)OC(C)(C)C)cc1 586932812 UTORZOLTJMCYLQ-QFIPXVFZSA-N 768.849 5.872 5 1 KKBF O=[N+]([O-])c1ccc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c2c1 587112657 LGTLRLXJEUSJQC-UHFFFAOYSA-N 575.370 6.792 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(F)cc(Br)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587160995 IOIDTVCRXMOPOC-UHFFFAOYSA-N 545.320 6.414 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587203259 DQIRQUYVHUOJMQ-LIJOPWOOSA-N 785.810 5.867 5 1 KKBF Cc1c(NS(=O)(=O)c2ccc3[nH]c(-c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)nc3c2)c(=O)n(-c2ccccc2)n1C 587271764 IDCYRRDSIMCRIW-UHFFFAOYSA-N 596.625 5.529 5 1 KKBF O=C(c1cc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2n1)c1coc2cc([N+](=O)[O-])ccc12 587280428 WRPVFFDQEIXQDK-UHFFFAOYSA-N 502.408 6.454 5 1 KKBF O=C1c2ccc(O)cc2O[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587329234 XNVFOAVOFQLOMB-XNMGPUDCSA-N 524.331 7.049 5 1 KKBF CCOC(=O)c1c(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12 587626198 QSRKIBSGYKRUBG-UHFFFAOYSA-N 515.193 7.264 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@@]1(C4)N[C@H](C(=O)O)Cc2cc(F)ccc21)[C@H](CCC(=O)OC)[C@@H]3C 962901597 JVTCUPWJRLIJGD-DFZCYENYSA-N 713.854 7.986 5 1 KKBF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 962960427 GDNNUYKEFADBQY-RDPSFJRHSA-N 510.884 5.067 5 1 KKBF O=C(COc1ccc([C@@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1)NCc1ccco1 963027462 SUIDJWZQHYYFAY-TWJUONSBSA-N 598.659 5.212 5 1 KKBF Cc1ccc(-c2onc3ccc([C@H]4c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)cc23)cc1 963212317 DESCAFJSOLIZEX-TWJUONSBSA-N 712.671 7.675 5 1 KKBF CCCCCOc1ccc([C@@]2(CCCC(=O)OCC)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963233866 KTCXAXJSCRYBTK-ZMEFLVBSSA-N 781.815 8.015 5 1 KKBF CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=C[C@]5(C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC1c2ccccc2-c2ccccc21 963240580 QYRWZDUEVDKKIR-LVGBQQFESA-N 947.991 7.444 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cc2ccccn2)(c2cccnc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242265 XSIOZKUCGVWKDV-ARPOTICCSA-N 673.638 5.745 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cccc([N+](=O)[O-])c1)(c1sc(Nc3ccc(Cl)cc3)nc1N)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963774162 FQZXLVBSTSJLJK-PSXMRANNSA-N 709.184 7.089 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C 2356556638 JCRCKXUPYKELBT-KXQOOQHDSA-N 552.887 11.577 5 1 KKBF Cc1ccc(C[N+](C)(C)CCCCCOc2c(Br)cc(Br)cc2Br)o1 1566124 IEECLWQLVHMLPH-UHFFFAOYSA-N 539.126 6.701 5 1 KKBF COc1ccccc1CNCCCNCCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21 29041609 NLCQQMLZYJKGLV-UHFFFAOYSA-O 577.797 5.260 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 29324171 XYYUCGQJZZIOAH-HCKHTNDQSA-N 700.748 7.812 5 1 KKBF CC[C@H]1CCCCN1CCC(=O)Nc1ccc2c(O)c3ccc(NC(=O)CCN4CCCC[C@@H]4CC)cc3nc2c1 95606571 GJXFTFVATBYQAI-UIOOFZCWSA-N 559.755 6.280 5 1 KKBF CC[C@@H]1N=C(C)/C(=C(/O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 100828619 DWPIULWADWSURU-UIVBCSKOSA-N 636.749 8.293 5 1 KKBF COc1cc2nc(NCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 105121814 FUTCZBUORZXODD-UHFFFAOYSA-N 634.737 6.730 5 1 KKBF COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](COC(=O)c4ccc([N+](=O)[O-])cc4)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)[C@H]3OC(=O)c3ccc([N+](=O)[O-])cc3)c(Cl)c2c1 150574513 ZHFWDGWDIDVPNJ-RWGWTQFJSA-N 827.115 6.485 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc4cc[nH]c4cc3Cl)cc2[N+](=O)[O-])CC1 165170696 MIIGFLOAHPEXAQ-UHFFFAOYSA-N 901.918 8.654 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@@H]43)cc1CC2 169333768 MRILNLAGSIYBMM-ZXROJHNTSA-N 699.036 10.342 5 1 KKBF CN1C[C@@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%18)c%14c%19c%22c%15c%18c%23c5c(c68)c%18c%11c%12c%14%15)[C@]%215CN(C)C[C@]45[C@H]2[C@H]%17%20)[C@]3(C1)C(=C9C7)[C@@H]%16[C@@H]%10%13 169364159 VYNJRQTWQIYHDN-GCLXBZQMSA-N 842.916 12.967 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 238782294 OENHQHLEOONYIE-OCEQLNSFSA-N 536.888 12.606 5 1 KKBF CCCCOc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Br 587117495 DWMHIGWVOYYYBE-UHFFFAOYSA-N 538.324 6.343 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 587118341 MQFZBAXEFHTVGT-ZDUSSCGKSA-N 533.583 6.988 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574288 DYWZXFPXZRSPQA-LXANVCGNSA-N 565.578 7.303 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccncc3)c2c1 587621158 QEJABZOQLFDCOB-UHFFFAOYSA-N 500.536 5.615 5 1 KKBF CCOC(=O)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C(=O)c1cc(C)cc([N+](=O)[O-])c1O 587628113 OMOBWFFJCDCCHA-UHFFFAOYSA-N 504.339 5.535 5 1 KKBF CCOc1ccccc1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587780596 VJQYYFUGPJFQDT-UHFFFAOYSA-N 522.513 5.823 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587961116 RLPBDQKCUDJLLO-XSCOUVMYSA-N 526.519 9.088 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccc(F)cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 653793990 XDPUXZMTRVTTNM-VEEOACQBSA-N 537.591 7.356 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]12c1ccccc1OC(=O)[C@H]2[C@@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 962990610 RQDHQVYKFWFALI-NCIRZXJJSA-N 697.140 6.465 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(NCCc3cc4cccc(OC)c4nc31)[C@H](c1ccc([N+](=O)[O-])cc1)CC2 963035183 MLYVYVDVHSSUAJ-JHOBJCJYSA-N 511.578 5.288 5 1 KKBF Cc1cc(C)c2c(c1)[C@@]1(C=C(C(=O)O)O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242153 WKRBGFUPASVEQA-WMELESEDSA-N 693.621 5.690 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(-c2cc(-c3ccccc3Cl)c3cc(Cl)ccc3n2)cc1 1857553142 HLTFNKOBXISMHA-UHFFFAOYSA-N 519.388 7.368 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)C[C@H]3c3ccc(Cl)cc3)n2)cc1 1857569130 ZGKBXOQOOMHUEI-MHZLTWQESA-N 546.052 6.564 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@H]1O)[C@@]35O 2356390897 MJVJZICTCVDWSM-IXTGQHRRSA-N 852.981 5.232 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356493457 UEHMCDLLWVHZJQ-PKDXBGGPSA-N 715.028 9.567 5 1 KKBF CCc1cccc2cc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cccc(CC)c6nc45)c3nc12 26403371 JSLMDSOCELOFSR-UHFFFAOYSA-N 611.790 7.086 5 1 KKBF O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c(sc3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 27863137 VGWWDQBGAJLUIB-MHZLTWQESA-N 524.554 6.586 5 1 KKBF CCN(CCNC(=O)c1cccc2nc3cccc(C)c3nc12)CCN(CC)CCNC(=O)c1cccc2nc3cccc(C)c3nc12 29208980 YOOVJSDTAJIFOU-UHFFFAOYSA-N 642.808 5.300 5 1 KKBF CN(C)[C@@H](CCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 72123794 GAGLKRZVAFBJBH-PMERELPUSA-N 647.840 6.623 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85925705 RXRDUVZIGPRFRB-DIXYFPGZSA-N 584.885 9.999 5 1 KKBF endogenous,in-man COc1ccc2cc3[n+](cc2c1OCCN(CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2 96926847 ZRZPQMGKGISOMQ-UHFFFAOYSA-N 663.538 6.080 5 1 KKBF COCCOCCOCCO[C@@H](C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3[C@@H](C)OCCOCCOCCOC 169371817 VVSQSYWGSHYOCY-NOCHOARKSA-N 891.072 8.037 5 1 KKBF C[N@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253782557 SMOUFAGGAGLPGE-NZYKERBTSA-N 600.847 7.611 5 1 KKBF CC(C)=CCC/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255277465 WOTSVDYWYPZSJS-AGVWDASESA-N 580.806 6.506 5 1 KKBF CS(=O)(=O)c1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc([N+](=O)[O-])c1Cl 586925394 HTDBDDBVNJZOAR-UHFFFAOYSA-N 605.968 5.477 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc4cnccc4nc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587115921 FGLOEPCCVCIZON-UHFFFAOYSA-N 568.467 6.474 5 1 KKBF CN(C)c1ccc([C@]2(Cc3nc4ccccc4c4ccccc34)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587339029 QYLMRQJPNYODMA-JSXFGMRASA-N 568.648 7.796 5 1 KKBF Cc1c(OC[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587358983 QYPJGHQIWVMZLQ-JOMNFKBKSA-N 510.517 6.296 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c(=O)c3ccccc23)c(O)c1 587663416 DQWQPIFFBIKMRM-UHFFFAOYSA-N 584.633 5.610 5 1 KKBF Cc1ccccc1-c1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587958967 IWXPBXKPVJYPOI-UHFFFAOYSA-N 552.586 7.411 5 1 KKBF O=c1c2ccccc2c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)[C@@]1(c2ccccc2C[C@H]2CN(c3ccccc3)CCN21)c1ccccc1-5 962631135 DDHKGWBNDHAISB-APLGBHTISA-N 690.846 10.861 5 1 KKBF O=C1c2ccccc2[C@@]2(c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962671791 SUQMRNUHSILMNN-PXLJZGITSA-N 595.615 5.621 5 1 KKBF CC(=O)CSc1nc(SC[C@@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)nc2c1sc1nc3ccccc3n12 962949129 BJDJWBQGFOCZIC-MUUNZHRXSA-N 643.782 6.851 5 1 KKBF CC1(C)COC(CCC[C@@]2(c3ccc([N+](=O)[O-])cc3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)OC1 963146220 NQYUIDYWHDIGQJ-CCLHPLFOSA-N 561.657 5.111 5 1 KKBF Cc1c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccn2c1C(=O)c1cccs1 963221092 WCIDYPBWPJWQGD-ZBWWXOROSA-N 744.738 7.412 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(c3ccccc3C(=O)[C@H]2c2nc3ccc(Cl)cc3[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226549 OPYVJIJSXUKOBV-BNBKYNNMSA-N 772.126 7.222 5 1 KKBF CSc1ccc([C@]2(c3ccc(CN4CCSCC4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963235946 MFDJYWZTLFGOJC-HQLCZOSHSA-N 818.930 8.032 5 1 KKBF COc1ccc(OC)c2c1C[C@@H](C)N[C@]21c2ccccc2-c2ccc3sc4ccccc4c4ccc1c2c34 963638439 TZBUCTWAHCZMAI-XRSWDHFMSA-N 513.662 8.031 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1F)Nc1ccccc1[N+](=O)[O-] 1772649887 DOOAJTHTLXAMMT-UHFFFAOYSA-N 552.150 5.659 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3OC=C4C(C)(C)C[C@H](O)C[C@@]43C)C(=O)O2)[C@@](C)(O)C1 2356533485 HHSNYXFHLZMNEQ-TZVWIGDHSA-N 630.822 7.413 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc1ccc(O)cc1 2356745182 IRXOQKITZUJHIE-UHFFFAOYSA-N 676.982 12.518 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@](C)(O)CC1(C)C 2356770649 DABKOMRZDANGIJ-HWCIZYCMSA-N 582.913 10.793 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC 775421 FHPNYIATEIQTQU-UHFFFAOYSA-N 545.445 6.022 5 1 KKBF COc1ccc(N2C(=O)/C(=C(\C)c3cc4ccccc4oc3=O)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 1628942 QSWCSETWBQHEKX-IWIPYMOSSA-N 515.909 5.588 5 1 KKBF CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(NC(=O)CCCC[N+](CC)(CC)CC)c2)[C@H]1O 3992467 XWCZKGRAQFTZBN-VSJLXWSYSA-O 643.959 6.642 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCN2CCNCC2)cc1 27653184 ITGAQDCMFZDWNZ-JJNGWGCYSA-N 543.502 5.987 5 1 KKBF CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC 28567836 ZWWNQSVBPHCYFH-UHFFFAOYSA-N 595.142 12.882 5 1 KKBF COc1cc([C@@H]2c3cc4nc5cc(Cl)c(Cl)cc5nc4cc3[C@H](O)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC 29212614 KPOOJWDRGOZEPW-LZHBUESASA-N 541.387 5.084 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O 40566992 NLUUQECPOWGYBD-TUJGGSLHSA-N 519.620 5.838 5 1 KKBF CN(C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1)C1CCCCC1 82135465 MJNRPKGCIWERBW-UHFFFAOYSA-N 513.520 6.087 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@@H]1C(=O)OC 85540165 LHXFPSQJODNWEW-WEKDAAGDSA-N 790.914 6.838 5 1 KKBF in-man COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NCc3cccc4ccccc34)c2cc1OC 105139669 RPHUNHXPCVEHBM-UHFFFAOYSA-N 550.619 5.647 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc([124I])c1 150545203 DGLBLWLMXGLLNB-UFFDFCJLSA-N 779.725 9.734 5 1 KKBF CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1[C@H](C)[C@@H](O)CCC1(C)C)/C=C/[C@H]1[C@H](C)[C@@H](O)CCC1(C)C 169291910 JNTVTBGQHNNOKM-ZBQCFMEWSA-N 572.918 10.419 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@H](O)C(C)(C)O)C(C)(C)CCC1 255254573 OMJAWWPQNWDDBQ-HYQORKNFSA-N 568.886 10.714 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1sc(N3CCCCC3)nc1C)O2 587413492 OWPRRYCWRGAGOS-RUZDIDTESA-N 513.019 5.803 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)CC2=O 587473134 XLCJPFXMMIYACQ-JOCHJYFZSA-N 559.356 6.143 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2OC)c([N+](=O)[O-])c1 587611219 ZVDJAWBIBRWOBU-QCENPCRXSA-N 620.636 5.835 5 1 KKBF COc1ccc(Cl)cc1NC(=O)c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618881 XZUDLRPHPUUSNA-UHFFFAOYSA-N 544.973 5.108 5 1 KKBF Cc1cc(OCc2ccc([C@@H]3c4cc(O[P@](=O)(O)OCc5ccccc5)ccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)o2)ccc1[N+](=O)[O-] 963085604 QKOVDVWVURSLPB-AYTHJNNVSA-N 816.756 9.121 5 1 KKBF CC1(C)COC(CCC[C@]2(c3ccc([N+](=O)[O-])cc3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)OC1 963146223 NQYUIDYWHDIGQJ-DCFHFQCYSA-N 561.657 5.111 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](CCc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227628 DBRNVXCBCPJTAV-XCZPVHLTSA-N 609.591 6.143 5 1 KKBF Cc1c(Br)c2c(n1-c1cccc(C(F)(F)F)c1)CCC([C@H]1c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c3ccccc3-c3ccccc31)=C2Cl 963236945 NKYRBRZPUAVODQ-NWWLCHBLSA-N 894.053 9.987 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)(CSc2nc(SCC(C)=O)nc3c2sc2nc4ccccc4n23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380346 JWQWMQADLKMJGK-AJWXIOOLSA-N 801.972 8.235 5 1 KKBF O=C(N[C@@H](Cc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1)c1ccc2ccccc2c1 1857650479 RMFPSWUPMRMWNQ-WBCKFURZSA-N 782.919 8.585 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C 2356453063 MWYOBHAXJKHHFR-PSXMRANNSA-N 554.903 11.801 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)C[C@@H](O)CC1(C)C 2356465551 ZAYHYNGKERKFHJ-LQFQNGICSA-N 570.902 10.771 5 1 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCCc2c[nH]c3ccccc23)cc1 774090 NBPCKPCBXJSIRB-UHFFFAOYSA-N 542.548 5.396 5 1 KKBF COc1cc(-c2onc(C(C)(C)C)c2C(=O)NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC 776285 RTQZSOAMJHPLNQ-UHFFFAOYSA-N 507.465 5.513 5 1 KKBF COc1cc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 2480050 OQXNIVRCPHRIIN-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153845 XWHWJQUFBXEXPC-ZFNHMYRTSA-N 511.937 5.755 5 1 KKBF CCOc1ccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4209535 QRUAPUJVGBNOSX-NOZRDPDXSA-N 528.392 5.751 5 1 KKBF O=[N+]([O-])c1c(Cl)cccc1-c1cn(CC(I)=C(I)I)cc1Cl 27639524 VFXFCFDSBBUENJ-UHFFFAOYSA-N 674.829 6.844 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c(O)nn2Cc1ccccc1-c1ccccc1Cn1nc(O)c2cc([N+](=O)[O-])ccc21 59150763 FGGFHHYVKHLABC-UHFFFAOYSA-N 536.504 5.377 5 1 KKBF COc1ccccc1/C=C(/C(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3)c1ccc([N+](=O)[O-])cc1 72112265 SMWIIUVVUILGJN-GJQZOAKKSA-N 694.693 5.691 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@]1(c3ccccc3)CC[C@H](C(=O)OC3C[C@@H]4CC[C@H](C3)[N+]4(C)CC)c3ccccc31)C2 100132385 LIIILPIXOYWUHW-OJSCWFKFSA-N 600.844 6.256 5 1 KKBF in-vitro COC(=O)c1c2nc(c(C(F)(F)F)c3ccc([nH]3)c(C(=O)OC)c3nc(c(C(F)(F)F)c4ccc1[nH]4)C=C3)C=C2 139524841 FZCDXIGYWSAGJX-UHFFFAOYSA-N 562.426 6.266 5 1 KKBF in-vivo CO[C@H]1[C@@H](N(C)C(=O)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(Cc1ccccc1)C4 150530718 ABNYYFBELSVSNV-DPAFENMKSA-N 660.774 7.819 5 1 KKBF C[C@@H]1[C@@H]2c3cc4c5c6c3C3=C7c8c9c%10c%11c%12c%13c%14c%15c(c-5c5c%16c%15c%15c%17c%18c%19c%20c%21c%22c(c(c8c8c%22c%22c%20c%18c%18c%15c%14c%11c%18c%22c%108)[C@@H]72)[C@@H]1[C@]%211CC=%19[C@]1([C@@H]1C[N+](C)(C)C[C@]451)[C@H]%16%17)[C@@H]%13[C@@H]6[C@]31C[N+](C)(C)C[C@]9%121 253908016 WHAFRQRFFOYWQH-CCVMWWDVSA-N 867.023 11.804 5 1 KKBF Cc1c(C(=O)N[C@H]2C[C@@](C)(O)C2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 261137296 MIOKLFHSILIHBT-IGNRCVAYSA-N 991.681 9.524 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2[C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 299855495 BFCNZZJVMUPHNM-LJAQVGFWSA-N 564.443 7.566 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057374 PCJWMQORXSWFHC-LOSJGSFVSA-N 521.404 7.050 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4cc(-c5cccc(F)c5C)cc([N+](=O)[O-])c4)[nH]c3c2)cc1 587136253 FFFVUMFZKCCODN-UHFFFAOYSA-N 532.553 6.062 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587327699 QXKDQIIXCXKTPU-GRKNLSHJSA-N 570.960 6.769 5 1 KKBF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587574334 FHFQMZRXOIMAKI-JTSJOTPCSA-N 571.538 5.848 5 1 KKBF CCOc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Oc1ccc([N+](=O)[O-])cn1 587577950 VADXNPZARZLJKX-IGKIAQTJSA-N 500.463 5.589 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3OC)c(C)c2c1 587618777 UTOPIFDOAZKBLQ-UHFFFAOYSA-N 501.948 5.523 5 1 KKBF CCOC(=O)c1c(-c2cc(F)ccc2Br)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619570 KPDAADYVGFDQJW-UHFFFAOYSA-N 592.399 5.631 5 1 KKBF O=C1[C@H](Cc2c(-c3ccc(F)cc3)[nH]c3cc([N+](=O)[O-])ccc23)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1 587645870 MZYQHRGYFKMVRU-YYFXGUOYSA-N 615.636 8.547 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748208 STDSDGCGAGAADD-QMTYFTJSSA-N 554.416 6.148 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587766081 DWTJSFLQCDXMBO-AUMHUTNHSA-N 554.463 6.501 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587835739 XVYCMWBAVFFXSP-RJDVIPFISA-N 702.579 9.961 5 1 KKBF C[C@]1(c2cc(Br)ccc2[N+](=O)[O-])c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962572693 QDDTZTMYYCXGPN-GRKNLSHJSA-N 614.452 6.276 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962675984 JVYVCWBNMXOLJE-HKBQPEDESA-N 615.608 7.422 5 1 KKBF COc1cc(Br)cc(F)c1[C@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963027513 SUQACUHRTKAXKY-LSYYVWMOSA-N 572.434 5.834 5 1 KKBF O=C(O)CC[C@@]1(CCC(=O)c2cccs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217890 DHTDUSQWVBMBID-CYFIQEHSSA-N 715.693 6.254 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c[nH]c3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228459 RVCLKPQOCKCQGT-LMSSTIIKSA-N 620.574 6.040 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccc(C3OCCO3)cc2)(c2ccc(Cl)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228983 GDPLDVONWWFNED-FRQQJOPASA-N 782.133 7.599 5 1 KKBF CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 1772602592 NYYZDRKIUNZGLQ-MUEKUWCCSA-N 568.099 5.316 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356424496 QEATXFNUGGVKMK-SKDCZHFJSA-N 664.924 7.034 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccc(O)cc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 2356477923 MQFBHTBQDHLAQJ-BGYRXZFFSA-N 790.774 6.328 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](OS(=O)(=O)O)[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](OS(=O)(=O)O)[C@H](O)CC1(C)C 2356511924 KMHJHLBHUCBJMZ-ROFDPPCZSA-N 765.044 8.015 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1c(-c2ccc(F)cc2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2480054 XPZLVYUJDYMVMW-UHFFFAOYSA-N 535.837 6.538 5 1 KKBF COc1c(SC)c(CCN(C)C)c2sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3ssc2c1OC 3925306 DNJBHFLCTDTJMS-UHFFFAOYSA-N 602.935 6.988 5 1 KKBF biogenic CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@H](O)CC2(C)C 100735948 DYUUPIKEWLHQGQ-DDUIVXBUSA-N 584.885 9.615 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4cccc(OC(F)(F)F)c4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191082 PZSPUTOEYBHMIO-UHFFFAOYSA-N 609.586 7.370 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCc4ccc(Cl)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191432 XGNLPGCZWOFCFF-UHFFFAOYSA-N 574.062 7.168 5 1 KKBF C/C=C/C[N+]12CC[C@@]34c5ccccc5N5[C@H]6OCC=C7C[N+]8(C/C=C/C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@@H]6[C@H]7C[C@@H]%108 169356237 MFAVIEVPUXJCNM-QTMZKHKLSA-N 694.964 6.448 5 1 KKBF CCC1=NC(COCC(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716180 NFZNWSQRGYZNCQ-SAIUNTKASA-N 705.778 6.066 5 1 KKBF CCN(CC)CCC[C@@H](C)Nc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCCC4)c3cc12 299867272 QBIHPELGIBUVTI-OAQYLSRUSA-N 540.583 7.668 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(OC)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587667847 SGZLKFYMEJQVBJ-UHFFFAOYSA-N 615.668 5.322 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587754646 ZQQFVQGROCQHLS-VGUONZODSA-N 567.411 5.572 5 1 KKBF COc1ccc(C2(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CC3(CCC3)C2)cc1 587936073 RAIGGHOJKXYJOT-UHFFFAOYSA-N 572.617 7.104 5 1 KKBF CCOc1cc([C@@H]2c3cc(OC)ccc3CCN2C(C)C)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 962085982 BEDTYNNYXHJROO-GDLZYMKVSA-N 534.609 5.804 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CCc3cc([N+](=O)[O-])ccc32)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962705855 HJLMLAAZZGBOOG-IKYOIFQTSA-N 638.671 5.901 5 1 KKBF COc1cccc2occ([C@H]3N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)c(=O)c12 963024304 QVNFYCAGRLMWAP-YZNIXAGQSA-N 543.579 5.039 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@](c2ccc([N+](=O)[O-])cc2)(C2CCNCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963090893 ZCTNFRAPPMKJGI-DQMMNQMOSA-N 789.778 7.794 5 1 KKBF CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@]1(c3ccc(F)cc3C[C@H]3CCCN31)c1ccccc1-2 963099953 KCDRAZISMWZOIX-SLGOVJDISA-N 508.597 6.510 5 1 KKBF Cc1onc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)Nc1nccs1 963212027 CODBIVZTCDLKBZ-WOPWWUTRSA-N 726.680 5.738 5 1 KKBF COc1cc(C(Br)=CC=CC=CC=CC=CC=CC=CC=CC(=O)OCC(C)C)ccc1Br 2356457781 BYOONNMUFDGRQH-UHFFFAOYSA-N 574.353 8.286 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356583021 GUHDWRQBJQZYHJ-AIZHCARHSA-N 955.415 13.870 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356585776 BMQNSHDVIYZULR-BHVANESWSA-N 550.871 11.353 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC[C@@H]6C=Cc7cc(O)ccc7[C@]462)[C@@H]1O)[C@]35O 2356623136 BPTBAWXYTBXODK-BZLBWVPFSA-N 850.965 5.008 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356817491 DLQZTVOIVBOJQC-ZENDZMNTSA-N 757.032 11.694 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cccc(c23)C1=O 25985122 AADHZGMETRYWFS-UHFFFAOYSA-N 704.956 7.651 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85561273 UNMRLNPWTKODJB-QRAVRUNZSA-O 859.203 13.353 5 1 KKBF endogenous,in-man O=C(Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1Cl 95585059 KCNLHZJNUKQXOI-UHFFFAOYSA-N 554.230 8.376 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625704 WJPRDRIKAUVCAO-SHTGVZGESA-N 716.780 6.174 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 164067988 XNABKJWHJOWUEZ-UHFFFAOYSA-N 681.838 5.987 5 1 KKBF O[C@@H](c1ccccc1)C1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C731 169715615 JEAJMENCPWVAGK-XPRXHIIVSA-N 916.909 18.979 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(OC(F)(F)F)cc(Br)c4[nH]3)c-2cc1F 587173299 XSAHHOQCLNQZPL-UHFFFAOYSA-N 843.607 9.657 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587200432 GZQDROHXUGORGV-NDEPHWFRSA-N 617.678 7.227 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccc([N+](=O)[O-])cc21 587472014 WQKPDCUFWQSSHW-GDLZYMKVSA-N 538.597 5.666 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Br)c(-n3ccnc3)c2c1 587620138 XRFROJSNMVGLHQ-UHFFFAOYSA-N 568.409 5.501 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])cc1 587748569 VSLWMXCBZUHXPH-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587854810 DLYVPXIDMWFQPF-VERVWZFWSA-N 530.444 6.881 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943069 KJISIALZQJWSOJ-UHDYMFCXSA-N 934.847 5.561 5 1 KKBF Cc1c([C@@]2(c3ccc(Cl)c(Cl)c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)oc2ccc([N+](=O)[O-])cc12 963154210 XHYDTWVATSWKKA-DCFHFQCYSA-N 604.468 6.951 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2ccc(Br)cc2)(c2cccc(C(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226636 OWWIUJSDZNXJLG-XPNCQOHCSA-N 832.582 9.127 5 1 KKBF C[C@@]1(c2cc(N3CCC(O)CC3)ccc2N)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242894 YRRPOEQXYHMAIQ-DWEWYUIOSA-N 709.712 5.276 5 1 KKBF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)CC3=C(C)CC[C@@H]3C(C)=CC[C@@H]12)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2356849072 HQRWJLJJNJHPJB-KDPXNFMWSA-N 550.696 8.522 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275026 IXHMJHOONILFMW-SVBPBHIXSA-N 541.601 5.104 5 1 KKBF CCOC(=O)Cn1c2ccccc2c2cc[n+]3nc(-c4cccc5ccccc45)c(-c4cccc5ccccc45)cc3c21 26577828 NTDWEHRYYWZMFO-UHFFFAOYSA-N 558.661 8.132 5 1 KKBF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 27742414 OUOHRLUFFWPQAV-JWQCQUIFSA-N 590.485 5.877 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 85489882 WGIYGODPCLMGQH-RFAWUBKPSA-N 536.888 12.628 5 1 KKBF biogenic,in-vitro CC(C)(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O 95538519 QRPAYOCOCFWLKU-UHFFFAOYSA-N 794.950 7.467 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 100774814 PROPHBCDMQAJMH-SDFBSAGKSA-N 606.679 6.299 5 1 KKBF endogenous,in-man COc1cc(OC(=O)[C@H]2CC[C@@H](N(C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 101546779 MRXGJIZZXAOMMW-RUFKPWKPSA-N 625.762 7.579 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150621657 RSNPRYCRSBOTQC-VQKGBTERSA-N 732.779 5.874 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165203584 LLWYWTHWAPJOFM-UUWRZZSWSA-N 888.415 8.360 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CC6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165382178 LZCFNHMEHGMQJB-UHFFFAOYSA-N 924.540 9.852 5 1 KKBF O[C@H](C[C@@H]1CCCCN1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 169337846 RUQOKFCHDQIVCV-MEDUHNTESA-N 511.198 8.191 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 169355928 XVTUKPZGODDSDY-HQTPQPOKSA-N 914.969 10.800 5 1 KKBF CCC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@]34CC[N@+]6(CCC)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253898296 RZXCKNVSSZPLGB-WJYLANIXSA-N 670.942 6.116 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCc1ccccc1 587225640 UBYHCVYJCLDUJM-VMPREFPWSA-N 655.111 5.006 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666335 SCOPUJMKNSQWMB-UHFFFAOYSA-N 676.195 7.527 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2ccc([N+](=O)[O-])cc2)(c2ccccc2C(=O)O)N1 587750173 HBCPEJMPGLJSNO-VPEPHBIISA-N 511.347 5.686 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)c4ncccc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1[N+](=O)[O-] 962400721 GTPVGUHPSNPVOQ-BYHBGFKFSA-N 668.706 7.074 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc([N+](=O)[O-])ccc1N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670873 HAGHQZGXRTUSDD-RUZDIDTESA-N 515.488 5.175 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc([N+](=O)[O-])ccc1N)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670886 HAGHQZGXRTUSDD-VWLOTQADSA-N 515.488 5.175 5 1 KKBF C[C@]1(c2ccc(I)c(C(F)(F)F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217363 PQYBEVIKKHNVCH-IEWVHIKDSA-N 789.457 7.356 5 1 KKBF COc1ccc(OC)c([C@@]2(c3cccc(OC)n3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963242162 WPTJHGGOJLRSHC-IUFKWIDOSA-N 748.701 6.182 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ccc([N+](=O)[O-])cc3)c3cccc4ccccc34)nc(Cl)nc21 963928170 JWMCAAIPJMGOQT-XIFFEERXSA-N 591.071 7.182 5 1 KKBF COc1ccc(-c2c3ccc(OC)cc3c3c4c(ccc(-c5ccc(O)cc5)c24)[C@@H](c2ccc(O)cc2)OC3=O)cc1 1857562683 ZMAWNVSUDLCPAV-PGUFJCEWSA-N 554.598 8.015 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3ccccc3Cl)c2c1 1857633330 QBCFPBCHAUEIQL-MHZLTWQESA-N 526.489 6.592 5 1 KKBF CC[C@H](C)CCCCCCCCCCC(=O)O[C@@H]1[C@H](OC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)OC[C@@H](O)[C@H]1O 2356521463 ZBOMTHMFCQJEHX-JPEXGKOMSA-N 817.117 11.010 5 1 KKBF CC(C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C)=CC=CC=CC=C(C)C=C1C=C(C=C[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(=O)O1 2356530461 NECPYPRTRYWLCI-UHBKJILTSA-N 588.785 6.648 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356573988 JEEGARLDXJKPPW-RGXMXQPGSA-N 911.362 14.119 5 1 KKBF CC(C)=C[C@@H](O)CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C[C@@H](O)C=C(C)C 2356707149 ZYTNXYQYKBORNX-LQDDJWCHSA-N 568.886 10.880 5 1 KKBF Cc1cc(C)cc(-c2c(OCC[C@H]3NCCc4ccccc43)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1 29476322 RPIIPTFPWNCXIX-HSZRJFAPSA-N 503.986 6.029 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)c(C(=O)c2ccccc2)c1 49780122 YLBZUBWGEIKTEY-ACZFNNMPSA-N 731.809 8.240 5 1 KKBF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135429 CLGUWKLIWGQLSS-MOPGFXCFSA-N 508.022 6.011 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)cc1 85596313 AOZBVYBGGHRXJX-LYLSXIQCSA-N 650.944 11.962 5 1 KKBF CC(/C=C\[C@]12O[C@@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 85999895 HSOIPJLINDKQOV-QSTDZZGOSA-N 568.886 11.028 5 1 KKBF in-man CCc1cccc(CC)c1NC(=O)CSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2s1 95586078 GPXWMQDRIIAFQZ-UHFFFAOYSA-N 520.636 6.312 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC 104325327 MZBKVCDPWQMMMT-UHFFFAOYSA-N 627.625 6.633 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCCc2cccc(F)c2)nc1-c1cccc([N+](=O)[O-])c1 105164757 SDHMLKZCIZPEAL-UHFFFAOYSA-N 539.489 5.794 5 1 KKBF O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc2CC4)C=C3)cc1 150610391 JIQZJIVEVBZDRM-UHFFFAOYSA-N 937.024 7.925 5 1 KKBF COc1ccccc1CNc1nc(N2CCC(CCCC3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)CC2)nc2cc(OC)c(OC)cc12 163912424 QIYQTHAKVXIIGD-UHFFFAOYSA-N 696.849 7.423 5 1 KKBF CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O 169307948 MGCHULIEZHMRCA-UHFFFAOYSA-N 529.571 6.643 5 1 KKBF CCNC(=O)[C@H]1C(COCCN)=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 169716192 RMZQYYSAXZUYOD-BZFILIQBSA-N 694.877 5.113 5 1 KKBF CCCCCCO[C@@H](C)C1=C(C)c2cc3[nH]c(c4c5[nH]c(cc6nc(cc1n2)[C@@H](C)[C@@H]6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H]3C 194946243 XJVNCRPSJPTIDS-VLQZMBLPSA-N 852.130 11.071 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)C[C@H](O)C1 255275209 WEJIOGMJJWSQFC-YROOEPACSA-N 568.886 10.788 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccccc5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 261117037 IXWVDIIFVCHSRO-KUAGRDSLSA-N 767.030 7.697 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586947817 ABCCLVZFCVVNMW-UHFFFAOYSA-N 631.614 6.067 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cc(I)ccc3I)[nH]c12 587178639 HNSQXISYFFHCMN-UHFFFAOYSA-N 569.922 5.110 5 1 KKBF CCC[C@@H](c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199860 SDGLCYOUHBBJET-QHCPKHFHSA-N 549.425 6.956 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1O 587329702 AJGGOVIYFUGJNN-IZEXYCQBSA-N 543.547 6.045 5 1 KKBF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587531952 KANVOZMJRKCTPH-XMMPIXPASA-N 543.981 5.610 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C)o3)c2c1 587619222 COAZTSJIPKIIBM-UHFFFAOYSA-N 523.445 5.037 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3OC)c(C(=O)C(F)F)c2c1 587619991 NHXSYWWWVMFUGY-UHFFFAOYSA-N 531.493 5.009 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587711799 IIIOYESMCNQRMA-YTEVENLXSA-N 525.296 6.931 5 1 KKBF CCOC(=O)CC[C@]1(c2ccc(CN3CCOCC3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217900 DMVFNOUGLBGLER-GVICWXJLSA-N 780.787 5.888 5 1 KKBF CC1(C)COC(CCCC[C@@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)OC1 963220103 VLRVMMXHVZZLLK-NYQVQDRLSA-N 830.685 8.435 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237166 NPOKBWMTZAPBMJ-BIMBCEMMSA-N 782.762 7.319 5 1 KKBF COc1cc([C@@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 963915351 MHGSQMFYHQRKJW-MUUNZHRXSA-N 601.063 6.414 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1[N+](=O)[O-])C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccccc4[N+](=O)[O-])C(C)(C)[C@@H]3CC[C@]12C 1857582131 MIAHACGHIIEMNL-FKQWQUTBSA-N 790.995 9.895 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)c4c(cc(O)c5c(O)cc(C)oc54)cc3=O)c2c1 2356343719 URHOXQWBGQQUMQ-UHFFFAOYSA-N 556.523 5.632 5 1 KKBF CC(C=CC=C(C)CCC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)CCCC1(C)C 2356706884 WLDANTZNLIHXEE-UHFFFAOYSA-N 540.920 13.054 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 771941 WVMVLLSHBCTVMF-AHKZPQOWSA-N 553.999 5.115 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4079955 UYUMDCOCNJFVIU-UPVQGACJSA-N 579.915 5.572 5 1 KKBF COc1cccc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4080381 AWZVTZFAULCBKH-WIOPSUGQSA-N 544.391 5.370 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4215140 ODYBSFAGSIQRCU-CSKMKTBNSA-N 501.555 5.642 5 1 KKBF CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCCN(C)C 28864712 IVYNZYHPKHYWDB-MDZDMXLPSA-N 674.828 5.673 5 1 KKBF CCCCCCN(CCCCCC)S(=O)(=O)c1cc([N+](=O)[O-])c(N(CCC)CCC)c([N+](=O)[O-])c1 29480829 VZJNKYMJFREYOF-UHFFFAOYSA-N 514.689 6.281 5 1 KKBF COc1ccc(SC(C)(C)[C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242572 QQQHBXRFOPXSPR-XSEFCNDZSA-N 502.589 5.411 5 1 KKBF COc1ccc(/C=C/C(=O)OCCCCCN(C)CCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc1OC 49777545 FKUKKHUSLBUOLC-XUTLUUPISA-N 597.752 7.696 5 1 KKBF Cc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)nc(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C 84586950 TXVUPUSKNKXHLY-UHFFFAOYSA-N 549.031 6.431 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 103174315 ZTYNNCQHTMEQEA-HSZRJFAPSA-N 573.528 6.013 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccnc(N)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165253777 ZZDPTIKPAGTWTJ-UHFFFAOYSA-N 844.435 7.761 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(Br)c([N+](=O)[O-])c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586911787 SZOSZDKCSJYUNW-KCBFGESDSA-N 692.648 5.139 5 1 KKBF CC(=O)Nc1cccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587241860 BZMWXENDGNPKRO-UHFFFAOYSA-N 519.513 5.394 5 1 KKBF O=C(Nc1cccc(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587242851 VJGWROIOOWXYTH-UHFFFAOYSA-N 569.415 7.185 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C 587691107 BYAJGTYHZRHAJY-OWJWWREXSA-N 503.799 6.593 5 1 KKBF COc1ccc2c(c1)C[C@@]1(CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212337 DFHNOXUHHKIXAO-YTWZBVJHSA-N 651.628 5.862 5 1 KKBF Cc1ccc([C@]2(c3ccc(Cl)nc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963229258 TWFOFSPISLIVQK-WLFXDIPCSA-N 707.095 7.118 5 1 KKBF CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc([N+](=O)[O-])cc3s1)c1c(O)ccc(Cl)c12 1772584055 HPDGYURZZQCBLC-UHFFFAOYSA-N 621.163 7.739 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3ccc(Br)cc3)cc(Cl)cn12 1857551633 ISPROKRBNAORAW-UHFFFAOYSA-N 538.832 5.784 5 1 KKBF COC(=O)c1cccc2c1Nc1cccc3c1N2c1cc(C(=O)OC)c2nc4cccc([C@H](C)O)c4nc2c1[C@H]3C 2356432418 ZWQICGUFPUFQSL-HOTGVXAUSA-N 546.583 6.402 5 1 KKBF COc1cc(O)c2c(=O)c3cc(OC)c4c(c3oc2c1)OC[C@](C)(C=Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O)O4 2356588341 QOZYFXVLETZBHD-XIFFEERXSA-N 612.543 5.289 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356725901 BSWLTLQDCPLUPH-LZMIZIJKSA-N 731.027 8.372 5 1 KKBF COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 27739300 UWLSILDTXDORJS-JWQCQUIFSA-N 556.040 5.224 5 1 KKBF CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCCOCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 95564604 OPAWLHYHABDDRL-UHFFFAOYSA-N 577.717 6.022 5 1 KKBF COC(=O)CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 95785110 YHQJONDVAGHIEI-ZOGNCOLXSA-N 735.859 9.707 5 1 KKBF CCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1 150536458 PYQJFMBPKZZCMB-KXQOOQHDSA-N 922.574 10.062 5 1 KKBF CC[N+](CC)(CC)CCOCCOCCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3 169325357 GREADQCAPLJXDH-JVYSMVCESA-N 534.802 5.811 5 1 KKBF CCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@H](C)OCC)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C 253636720 OZTOXRKKCCOPAL-ZEQRLZLVSA-N 654.808 7.677 5 1 KKBF O=C(c1ccc(OCCN2CCOCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 299857856 DEJONHSBCOJCNX-IEFDIXSJSA-N 618.690 5.081 5 1 KKBF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586962561 GBMZWVYXQSKNSN-XMMPIXPASA-N 554.584 5.892 5 1 KKBF CC(C)(C)OC(=O)Nc1ccc(Cc2nc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cs2)cc1 587014122 LOQDXJMLNNOGBK-UHFFFAOYSA-N 506.631 7.931 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc(-c4ccc(Cl)cc4)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587015404 CJCBSKNUUQNSFD-UHFFFAOYSA-N 565.994 7.289 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587038975 WFTRXUKIDAKTMX-UHFFFAOYSA-N 519.352 6.940 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(cnc5ccccc54)[nH]3)c-2cc1F 587172887 OSVKPDBODBBSME-UHFFFAOYSA-N 731.763 8.544 5 1 KKBF CCOC(=O)c1c(-c2ccc(F)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619472 FZHDKKXOGWOYSG-UHFFFAOYSA-N 531.493 5.007 5 1 KKBF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O 587622594 DEONGLLJNJJGIU-GMAHTHKFSA-N 545.349 5.573 5 1 KKBF Cc1nn(C)c(OCC(F)(F)F)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222648 ZOBVVHNOZAVHCK-JYFHCDHNSA-N 697.579 5.541 5 1 KKBF Cc1cccc(COc2cccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2)c1 963239368 QFTKKGVREONHCS-QWOOXDRHSA-N 701.688 7.446 5 1 KKBF COc1cc(OC)c2c(c1)OC=C(c1ccccc1Cl)[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241508 VFVNDULPILTOQL-KMAYNHJMSA-N 792.153 7.817 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cccc(Oc3nn(C)cc3[N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963365617 JAPGIWOGUFPANX-CQTOTRCISA-N 646.656 6.264 5 1 KKBF CC1(C)CC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc(C(=O)Nc5ccc(Cl)cc5)cc4)n3)cc2)CC(C)(C)N1[O] 1857578195 OFQQKWZSBYDFHM-UHFFFAOYSA-N 658.139 6.875 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207513 BMTGQHFGCNGETA-FYYLOGMGSA-N 502.329 5.491 5 1 KKBF CCC[C@@]1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)=C(O)O1 100032343 ONQFXIPBCQAKLA-GIGWZHCTSA-N 581.647 5.756 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3F)cc2[N+](=O)[O-])CC1 165224673 PDRCAMAVQKGGRS-UHFFFAOYSA-N 845.438 8.590 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165275986 YBLSPBYZIBHERU-UHFFFAOYSA-N 933.519 9.279 5 1 KKBF CN(C)CCN1CCN(C2=Nc3ccccc3[C@H](CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1 169307074 YAVYWHOJVLHGMF-DHUJRADRSA-N 631.781 5.696 5 1 KKBF COc1c(OC[C@H](O)CN2CCCC2)cc2oc3cc(OC[C@H](O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206914775 IWGLSJSAWCTFQS-KAYWLYCHSA-N 664.840 5.349 5 1 KKBF COc1cc2c(cc1OC)C1c3cc(OC)c(OC)cc3CC[N+]1(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 253855499 USOIDTVWAAUCBV-BULYLAGTSA-N 975.573 7.758 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1F)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183268 TTZUHMSWPUSRCD-FPQPTYHCSA-O 520.665 5.117 5 1 KKBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CC1 586925262 YBXHTVPYXPJVJD-UHFFFAOYSA-N 565.446 5.074 5 1 KKBF Cc1nn(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c(C)c1Cl 587065600 STOBLXKXVBMQSY-UHFFFAOYSA-N 576.996 6.968 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Br)c(C(=O)C(F)(F)F)c2c1 587618812 WCBWLSLEKIDKOW-UHFFFAOYSA-N 598.353 6.060 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3O)c(C)c2c1 587619098 ZNPWTBKAOSVDIS-UHFFFAOYSA-N 522.366 5.873 5 1 KKBF CCOC(=O)Cc1c(CC2(O)[C@]3(Cl)[C@@]4(Cl)[C@]5(Cl)C(Cl)(Cl)[C@@]6(Cl)[C@](Cl)([C@@]2(Cl)[C@@]46Cl)[C@]35Cl)[nH]c2cccc([N+](=O)[O-])c12 587645499 XBETZWAKWZAMCG-CEAAISQSSA-N 752.904 6.518 5 1 KKBF Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(c3c(-c4ccccc4C)[nH]c4cccc([N+](=O)[O-])c34)C2=O)c1 587648766 KXGVEZILLQDQQM-BHVANESWSA-N 634.696 8.023 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](CC)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587664167 XRNYVNZNEMKORN-VWLOTQADSA-N 546.628 5.572 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587845314 ADYLVHLQPMXTHL-QKFKETGDSA-N 519.392 5.094 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2Sc2nc3ccccc3s2)N1 587857912 NLBPMTTVKYUGLN-VERVWZFWSA-N 530.444 6.881 5 1 KKBF CC(C)(C)O[C@@H]1C[C@]2(N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)[C@@H]1n1cccn1 963031271 WTAKTDDSOVUTHZ-HPLSSJBTSA-N 547.659 5.055 5 1 KKBF CN1CCN(Cc2ccc([C@]3(c4ccccc4C(F)(F)F)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963221395 XSSYGLJNSSBOBE-VCRWUWJOSA-N 837.808 7.527 5 1 KKBF CCOC(=O)C[C@]1(c2sc(C)nc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230943 JINFNKCEHJSSMV-UVMFRMCBSA-N 702.698 5.739 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2ccc(CN3CCC3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240598 RCRCRPJIOXNJJF-OFGIETDASA-N 778.815 7.042 5 1 KKBF COc1ccc(-c2ccc(COc3ccc(C[C@H](NC(=O)[C@@H]4C[C@H](Oc5ccc(-c6ccc(C)cc6)cc5)CN4C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)cc3)cc2)cc1 1772657452 UAKWYIAGFILXJL-FVLDKKECSA-N 975.517 9.468 5 1 KKBF COc1ccc(CSc2cc(Cl)cn3c([N+](=O)[O-])c(CS(=O)(=O)c4ccccc4)nc23)cc1 1857596799 UAVJZLBTHZGJSD-UHFFFAOYSA-N 503.989 5.171 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@H]3c3c(Cl)cccc3Cl)c2c1 1857632623 GHMQJEASHPZSDM-MHZLTWQESA-N 560.934 7.245 5 1 KKBF COc1ccc([C@@H]2CC(Cn3c4ccccc4c4nc5cc(Cc6ccc7nc(-c8ccccc8)c(-c8ccccc8)nc7c6)ccc5nc43)=NN2C(=O)c2ccccc2)cc1 1857652328 XVJUFCRBAIQPCM-DYVQZXGMSA-N 805.942 11.258 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C 2356437358 PKHJWTKRKQNNJE-LVCCDNIOSA-N 584.885 9.518 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356439996 JLFOTJPFBATTLK-SGBXPBLSSA-N 568.886 11.028 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3[C@@H]4C=CC[C@]56C[C@]7(CC[C@H](CCc8ccc9cc%10ccccc%10cc9c8)C7)[C@H](O)C[C@@H]5[C@H](O)C[C@H]([C@@H]3CC[C@@H]1[C@@]2(C)O)[C@@H]46 2356812157 BSGIHDXWLGFDQL-RZVGZSBWSA-N 714.047 9.180 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4078598 IKAANNHEWJPUGZ-XCZPVHLTSA-N 567.042 5.172 5 1 KKBF CN(C[C@@H](CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4383588 WRDGCEJTVASZOY-ROZQZRAFSA-N 664.582 9.858 5 1 KKBF COc1ccc2[nH]c3c(C(=O)Nc4ccc(CCCCN(C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(=O)c2c1 26499408 DHQGOSKFDFUYMF-UHFFFAOYSA-N 579.697 6.414 5 1 KKBF c1ccc2c(c1)[nH]c1ccc3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8[nH]c9ccccc9c8c7c6)CC5)CC4)cc3c12 28765155 AZIMEVPTKKAJIN-UHFFFAOYSA-P 658.894 7.961 5 1 KKBF O=C(NCC1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1)c1ccc(O)c(-c2cccc([N+](=O)[O-])c2)c1 45338334 ARNPYBTYJIETML-FEPYILBSSA-N 527.621 5.697 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49784093 IDKSCGSLZJPHGN-ZIPXTXIESA-N 614.874 8.001 5 1 KKBF COc1ccccc1CCNC(=O)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135948 UNIDDSBFIRLGPI-UHFFFAOYSA-N 517.973 5.298 5 1 KKBF CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1 84690553 JTUQQNGPPZILDJ-LRTDBIEQSA-N 531.578 5.181 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85558981 WQYONUAQJUQROT-HTEBOPLQSA-O 809.143 12.464 5 1 KKBF endogenous,in-man O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2-c2ncc(-c3ccccc3)s2)c1 105190263 BLHDEGZUQRXJFK-UHFFFAOYSA-N 533.535 7.473 5 1 KKBF O[C@H]1CC[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c2c2c4c4c6c6c(c%117)c%12c7c%14c%11c%12c%15c%18c%14c%20c%21c%15c2c2c4c6c7c%11c2c%15c%14%12)=C2C[C@@]4(CC[C@@H](O)C[C@]94C(=C%17C%19)[C@@H]%10[C@@H]%16%13)[C@H]([C@H]85)[C@@]23C1 169367766 LSJSESLTYNKSAE-YVJMRXBISA-N 872.938 14.166 5 1 KKBF C[N@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253782547 SMOUFAGGAGLPGE-MRWFHJSOSA-N 600.847 7.611 5 1 KKBF CC[N+](CC)(CC)C[C@H](O)COC(=O)[C@H]1[C@H](C(=O)OC[C@H](O)C[N+](CC)(CC)CC)[C@@]23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)OC[C@H](O)C[N+](CC)(CC)CC)[C@@H]1CC3 299839655 SWDNMCZTBOWFIO-IDSWVWHXSA-N 893.325 6.386 5 1 KKBF CCOC(=O)C1CCN(c2ccc(-c3cc4c5c(c(O)ccc5n3)C(=O)c3ccccc3-4)cc2[N+](=O)[O-])CC1 586988099 YUOIBUGDOYCSKN-UHFFFAOYSA-N 523.545 5.507 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042618 ULBXJYATYIYPRG-NAKRPHOHSA-N 549.608 5.791 5 1 KKBF Nc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(C(F)(F)F)c1 587095755 UDGYEONYIMBRFK-UHFFFAOYSA-N 531.446 6.113 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587118874 QLIHSQUSLKKQGS-VIFPVBQESA-N 510.929 6.453 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Cl)cc([N+](=O)[O-])c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587139963 UKGQGVYTHVLGRV-UHFFFAOYSA-N 545.866 6.213 5 1 KKBF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCc1ccccc1 587202095 BXPNRJGUKPWXOC-DEOSSOPVSA-N 531.572 5.760 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc3c(cc2[nH]1)C1(OC3=O)c2ccc(OC(C)=O)cc2Oc2cc(OC(C)=O)ccc21 587264808 TWDSXZXWWROXEB-QGZVFWFLSA-N 693.621 6.241 5 1 KKBF C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356283 JEDSWMNEOSROFZ-JSSMOFGFSA-N 510.517 6.376 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(Oc2cc(OC)cc5c2C(=O)[C@H]1C5)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587438191 MYEYTWHKPDVNFL-WGVRMHOCSA-N 752.868 8.589 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@H](C(=O)O)c3cccc(F)c3)c2c1 587620649 WKZFPWJPMJAWJX-RUZDIDTESA-N 610.019 6.562 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(=O)c3ccc(COC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cc3)c2c1 587621615 XDGXNQOXMCNEOG-UHFFFAOYSA-N 795.827 7.814 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])cc1 587748572 VSLWMXCBZUHXPH-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587827681 MAWAHOWRHHYPFW-BCOMRZATSA-N 516.410 7.128 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587839012 FNIXIGWZDMYOKR-JBEBIEQOSA-N 565.417 5.205 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587843345 YUBQAMYRVJKXLR-MYODQAERSA-N 585.835 5.550 5 1 KKBF COc1ccc([N+](=O)[O-])c(C(=O)N(CCc2ccc(OC)c(OC)c2)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 653699604 KTCYOHGOMNAEBY-SSEXGKCCSA-N 620.659 5.404 5 1 KKBF COc1ccc2c(c1OC)[C@](C)(c1cc(Cl)cc([N+](=O)[O-])c1OC)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962722983 ZJEGZAIKLDBTNZ-SANMLTNESA-N 564.944 6.255 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccccc2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963103260 ZUWRORZTUFNRCE-OPJCGLDHSA-N 666.774 8.033 5 1 KKBF CC(C)(CC[C@@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 963213100 GIAGCSZDIOXISR-BNHRFMORSA-N 633.610 5.575 5 1 KKBF Cc1ccn2cc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc2c1 963236033 MFDUKSIGJXQNCC-WNJJXGMVSA-N 635.589 5.515 5 1 KKBF COc1cc([C@@H]2c3cccnc3CCN2C(=O)c2cc(C(=O)c3cccc(C(F)(F)F)c3)c[nH]2)c([N+](=O)[O-])cc1O 963548007 DCQRBAVGPOTLTC-VWLOTQADSA-N 566.492 5.070 5 1 KKBF Cc1ccc2oc3nc(C)c([C@@]4(C)c5cc(O)ccc5CCN4c4nc(Cl)nc5c4ncn5C(C)C)cc3c(=O)c2c1 963928086 IFHMZRDQQILVPJ-YTTGMZPUSA-N 581.076 6.364 5 1 KKBF C[N+](C)(CCCc1ccccc1)C1CCN(C(=O)Cn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)CC1 1772596256 OERDLJVKOAEINT-UHFFFAOYSA-O 692.191 5.800 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C 2356460580 BIWLELKAFXRPDE-UHFFFAOYSA-N 540.920 13.386 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C2C(C)(C)C[C@H](O)C[C@]2(C)OC1 2356575160 CYOFIOWDSAGDAB-DTFLXFSPSA-N 584.885 9.616 5 1 KKBF C[C@H](NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4076004 IBQQMLQSCXETAU-DFTDMARZSA-N 502.329 6.010 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154292 KBWSKNDPUWYLOL-NOZRDPDXSA-N 573.480 5.029 5 1 KKBF Cn1cncc1[C@](O)(c1ccc(C(=O)OC(C)(C)C)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 40873429 VUVCBBFCFAFDDQ-SSEXGKCCSA-N 525.561 5.981 5 1 KKBF O=C(NCCc1cccc(F)c1)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 82135586 RLKFBFAKOMVZAG-UHFFFAOYSA-N 505.937 5.429 5 1 KKBF COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84618643 YEMGKJCZJHUNIB-BNAGAOJLSA-N 720.743 6.005 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 85540113 DYUUPIKEWLHQGQ-PLROSUNBSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro O=[N+]([O-])c1ccc(-c2csc(Nc3nc(Nc4ccc(F)c(Cl)c4)nc(Nc4ccc(F)c(Cl)c4)n3)n2)cc1 103204273 KUKMJBJMIYRSGA-UHFFFAOYSA-N 587.399 7.719 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 150346779 RZJSTKKJVDYIOA-CLGSJTDVSA-N 774.824 8.126 5 1 KKBF CC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CC 150561824 AHTZADNQKIFVAB-ZKDRKRCBSA-O 787.137 12.356 5 1 KKBF O=c1c2ccccc2nc(-c2ccccc2Cl)n1CCc1ccc2nc(-c3ccccc3Cl)n(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c2c1 150584044 SZHQTPLLMBXIFO-UHFFFAOYSA-N 729.407 9.194 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC 164105607 ZFOAPQOUZPGWEJ-UHFFFAOYSA-N 667.671 6.613 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 195297005 IODFOBPZJQDETA-AGKKXDHOSA-N 559.553 5.590 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 195498192 RSNPRYCRSBOTQC-CAIGAPMQSA-N 732.779 5.874 5 1 KKBF CC(=O)O[C@@H]1CC[C@]2(CCCCCCCCCCCCCCOC[C@H](CO)NS(=O)(=O)O)O[C@H]1[C@@H](CCCCC/C=C/C(=O)O[C@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C)O2 207156554 OZLUMLMEAMGXLK-BATQPQQESA-O 918.114 5.284 5 1 KKBF C[C@H]1O[C@H](C)[C@H]2Oc3cc(O)c4c(=O)c5c6c7c8c(cc(=O)c9c(O)c1c2c(c3c47)c98)O[C@@H]6[C@@H](C)O[C@@H]5C 238781953 HOCBBMACYKSNGA-YCPQMDHRSA-N 510.498 5.133 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473183010 IGOLICYRRBXJAC-WRDUJJSFSA-O 516.702 5.287 5 1 KKBF CCCOc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2cc1Br 586949167 SIIAOUWCNBGLMG-UHFFFAOYSA-N 545.415 5.799 5 1 KKBF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)[nH]c23)cc1 586953311 LPZXTVYDJABKKX-UHFFFAOYSA-N 518.598 6.827 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c12 587112642 LDIORZSJAAGTIY-UHFFFAOYSA-N 654.266 7.555 5 1 KKBF Cc1cc(Br)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1F 587137841 NYPKMVRVFPXDJY-UHFFFAOYSA-N 559.347 6.722 5 1 KKBF CCC[C@@H](c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199806 PCSBVSJXCLKFQO-DEOSSOPVSA-N 504.974 6.847 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2)c(OC)c1 587218284 HUVNKBPVSLDGGW-DPDRHGIRSA-N 865.895 10.069 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc(OC(F)F)c3)c2c1 587618450 QIWGQYUYKARJRD-UHFFFAOYSA-N 585.463 5.737 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(=O)c3ccc(F)cc3)c2c1 587620487 CZGXMOSZHHFYDB-UHFFFAOYSA-N 563.538 6.062 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(C(=O)Nc3ccccc3)c2c1 587621125 POVADGLMLHQEDR-UHFFFAOYSA-N 587.570 5.713 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2c(-c3ccc(Br)cc3)[nH]c3cc([N+](=O)[O-])ccc23)CC1 587644092 MPMHSLCMCRVUOL-UHFFFAOYSA-N 501.381 5.563 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1[N+](=O)[O-] 587749109 XBVLNMYANIJUQO-JBEBIEQOSA-N 501.352 5.708 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@](c2ccc(Cl)cc2)(c2ccc(F)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962411083 ZCJLFQGWZOZGNR-ILFWFZRHSA-N 650.062 7.335 5 1 KKBF COc1ccccc1-n1cccc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219652 TWYMSLQYUMIDEY-NYDCQLBNSA-N 676.638 6.358 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc3ccccc3c2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772586913 NYGSFZDWVGGWAM-MFHMDBKZSA-N 905.426 8.637 5 1 KKBF COC(=O)/C=C/Oc1ccc(Cl)cc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-] 1772633334 UCMLMAHIZMYZFH-MYVWWEEHSA-N 689.946 7.111 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356562795 DTLIRULAENPIHE-GWRSVMHXSA-N 623.022 13.407 5 1 KKBF CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)c1 199717313 RMNXCLNIKXIFJD-NDEPHWFRSA-N 669.760 5.088 5 3 KKBF CCC[C@]1(CCc2ccccc2)CC(=O)[C@@H]([C@@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 36139860 RRUVDHFXWPFJTA-LBRLCBGXSA-N 607.729 6.224 5 1 KKBF O=[N+]([O-])c1ncn(CCCN(Cc2ccc3ccc(Cl)cc3n2)Cc2ccc3ccc(Cl)cc3n2)n1 73275558 PEWAKULERJDGAP-UHFFFAOYSA-N 522.396 5.682 5 1 KKBF CC(C)C[C@@H](NC(=O)/C=C/c1ccccc1[N+](=O)[O-])C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1ccnc2cc(Cl)ccc12 84713046 IECOVORCHGGVFQ-FSRVBVOVSA-N 628.129 6.097 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)C[C@H](O)C1 100735903 DMASLKHVQRHNES-NCELUNTOSA-N 552.887 11.577 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Cl)cc4)o3)C2)cc1OC 103167169 NBHIIUYZONDKLN-RUZDIDTESA-N 587.057 8.005 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc(CNC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)cc1 104955553 KSCYGVZHRBJZGW-UHFFFAOYSA-N 556.522 5.477 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCc1ccccn1)OCc1ccccc1 104964606 KEEGBNDFCKAYTG-SANMLTNESA-N 617.684 5.094 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N3C[C@@H](CC)CC[C@@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105176362 DIEUOIAYFIXGAL-SFTDATJTSA-N 547.656 5.764 5 1 KKBF CNC(=O)c1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)c1 165331479 HCTZRKODQWYUGE-UHFFFAOYSA-N 882.440 6.642 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 238788216 QVHZEQUUQJONAZ-IULGSSPHSA-N 634.733 6.778 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586906844 FIZYXHDIYSGSJW-XFNNSAESSA-N 638.765 5.057 5 1 KKBF Cc1cc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c2c(C)nn(Cc3ccccc3Cl)c2n1 587058858 JXIDVHIPSSKQBM-UHFFFAOYSA-N 642.071 7.575 5 1 KKBF Cc1nc2cccc3c2c(c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587104832 KJJNVFIZDBFNNQ-OFSOJUDTSA-N 540.531 6.213 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c2c1 587184465 CDTNBNXCRPOKRK-UHFFFAOYSA-N 554.753 5.197 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(Cl)cc3)c2c1 587617301 CXLVDLQMUCKFOT-UHFFFAOYSA-N 553.902 5.789 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(C(=O)c3ccccc3Cl)c2c1 587618421 PPDAGWSOFOJQFW-UHFFFAOYSA-N 596.448 7.090 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1 587863745 GQPJJCQHLHEBBM-UHFFFAOYSA-N 535.862 6.390 5 1 KKBF C[C@]1(CSc2nnc3c(n2)[nH]c2ccccc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218271 QPVKEIPAUMEZCB-WMELESEDSA-N 733.719 6.296 5 1 KKBF Cc1ccc([C@]2(c3ccccc3C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 963229025 GQTZBWAGNHPLJV-WOGQQFDQSA-N 740.647 7.483 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc(F)cc(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239177 OHYVIVBOUNWYCX-AHKZPQOWSA-N 617.517 5.837 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])c(OC)c1 963240697 RTADEKSYVKKNAZ-LWQYYNMXSA-N 806.693 7.054 5 1 KKBF COc1c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc2oc3cccc(OC)c3c(=O)c2c1O 1857758063 VMUIORRSYMSWMN-UHFFFAOYSA-N 503.532 5.137 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356447652 ZFYHXIKAAWDVBG-UHFFFAOYSA-N 566.914 12.397 5 1 KKBF CN(CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 4080217 RHDMKIOWHGFJIY-NOZRDPDXSA-N 527.408 5.636 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154072 SBCAGRAEWJIQNQ-RSXGOPAZSA-N 572.401 5.480 5 1 KKBF O=C1c2ccccc2C(=O)N1CCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 28332565 ONPKQFLIPCRHOS-QJOMKUNGSA-N 730.700 7.385 5 1 KKBF C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49785368 OFPCMFCCGAGBMW-UHFFFAOYSA-N 662.875 6.769 5 1 KKBF CCN(CC)C(=S)c1ccc(-c2c3ccc(=[N+](C)C)cc-3sc3cc4c(cc23)C(C)(C)CCN4C)s1 95563969 KEHCCWYVEGNTNI-UHFFFAOYSA-N 534.840 6.901 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(F)cc3)c-2c/c1=N\C1CCC(OC)CC1 95574003 PQARGHAQWJZFDN-DNGXXSEMSA-N 523.612 6.275 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105162795 UIKACNMCLBNKFE-QLCLTIAVSA-N 553.585 6.483 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)/C6=C/C)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 255271140 UDAXAZYOPSAQTI-BCBNMCPOSA-N 871.220 13.831 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C=O)c6CC)C=C5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 299816858 VNZNUIVVNADIDN-WJQJMVSJSA-N 871.176 12.505 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342422 NJJKFKGAHIVYGV-VBTAUBHQSA-N 581.596 7.840 5 1 KKBF CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587388450 BUYSYYUSICTJBO-DEOSSOPVSA-N 506.511 5.036 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@]61CC(=O)c2ccc3c(c2O1)CCCC3 587529031 IAZFWAVCOSKKKR-HUESYALOSA-N 692.676 6.977 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 587538408 DSXAHYYLJOPTSX-URXFXBBRSA-N 508.280 6.026 5 1 KKBF CN(C)c1ccc([C@]2(Cc3nc4ccccc4c4ccccc34)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587571523 LLOVEZMZYURTLD-JUKUECOXSA-N 552.630 7.259 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(C(=O)Nc3ccc(F)cc3F)c2c1 587619882 LWSYUCNBUUHXOY-UHFFFAOYSA-N 558.563 5.714 5 1 KKBF C[C@H](CC(=O)O)[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962644748 XAWCSXCQFOJBLW-BUVJYCSZSA-N 506.002 5.350 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@](c2cccc([N+](=O)[O-])c2)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963077718 PISYEBQXWZYCNJ-BUZXVGNNSA-N 800.732 8.982 5 1 KKBF CCOC(=O)[C@]1(c2cc3ccccc3c3ccccc23)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963152328 ZWJIPLIQDCCKID-PGUFJCEWSA-N 560.650 6.098 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CC=CC[C@@H]1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214794 MIZNDJWCLOYQJP-LXVLGKFKSA-N 700.701 6.370 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1 1772585485 OODSHSDOVLVKOV-UHFFFAOYSA-N 568.605 6.174 5 1 KKBF CCCCNC(=O)Oc1cccc(CN(CCC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1 13781338 MNPIKQZTVMDUBC-UHFFFAOYSA-N 516.638 6.516 5 1 KKBF C/C(=C/C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100781350 YLUSVJDFTAATNS-QQZKOTPXSA-N 600.884 8.970 5 1 KKBF endogenous,in-man COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3ccco3)c2cc1OC 105138786 LFAFTVOWUUUUHQ-UHFFFAOYSA-N 576.654 5.338 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@H]4C[C@H]5C[C@@H]([C@H]4C)C5(C)C)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198131 KDTPFVQJIGACMU-YHPCMVROSA-N 571.703 7.342 5 1 KKBF O=c1occ(-c2ccc(O)cc2[N+](=O)[O-])c2c1C=C/C(=C\C=C1/C=Cc3c(c(-c4ccc(O)cc4[N+](=O)[O-])coc3=O)O1)O2 144675659 RJHAVPXRQFPYCO-SCGPFSFSSA-N 596.460 5.434 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 164077273 SODXWSWSNVRXJZ-UHFFFAOYSA-N 662.791 7.366 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 169314533 IODFOBPZJQDETA-UODPJZIASA-N 559.553 5.590 5 1 KKBF Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2S[C@@H]1/C=C/c1ccccc1 169326982 AJWWQCKGFSVCKX-DIOADTJZSA-N 686.819 8.216 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@@H]4C(=NN(C)[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C)[C@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 299846372 MBJGVOVKOPGOCO-GXGKTILMSA-N 941.055 10.631 5 1 KKBF O=C(N[C@H](Cc1nc2cncc([N+](=O)[O-])c2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587035037 SRGKUICMJXYVRM-FQEVSTJZSA-N 575.650 6.773 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(F)cc(C(F)(F)F)c4[nH]3)c-2cc1F 587172410 IAWSAKMAXUAWEX-UHFFFAOYSA-N 766.702 9.154 5 1 KKBF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587189743 DKTCRJJXFDIJPL-SSEXGKCCSA-N 591.620 6.801 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2-c2cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 587402815 CRODVEIODTWLPN-VZUYHUTRSA-N 635.675 9.033 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(Oc2cc(OC)cc5c2C(=O)[C@H]1C5)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587438196 MYEYTWHKPDVNFL-ZGNYSOGXSA-N 752.868 8.589 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C(F)(F)F)c3)c(C(=O)C(F)(F)F)c2c1 587620651 WLUIWAIFHVCOMQ-UHFFFAOYSA-N 587.454 6.316 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747115 MAQSNZOFGWTGEQ-SXBQZSJRSA-N 529.362 5.390 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587747984 RCGJBGLELCASRM-ODCWNRFASA-N 529.362 5.174 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587752112 QHFJKOIBNBPWFC-QWXGXRTQSA-N 573.415 5.964 5 1 KKBF CC(=O)c1ccc2c(c1)[C@@](/C=C(/NNc1ncccc1[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962625396 NDPVRNYOBQMVJA-MDRYEQIOSA-N 633.502 5.259 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1C[C@H]1c1ccc2c(c1)OCO2 962987998 NOUVSGFTNHUCSF-VEIFWNHXSA-N 689.548 7.353 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cc(F)cc(Cl)c2)(c2cccc(CN3CCC3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218425 SDIHCEOEOCVARC-PFZMGBJZSA-N 779.177 7.759 5 1 KKBF CC(C)Oc1ccc([C@@]2(C3CCNCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240626 RHIQJYPNINYTGF-XPNCQOHCSA-N 722.751 6.499 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cc([N+](=O)[O-])ccc1N)(c1ccccc1F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795435 FNQIUFDCTLPZET-MGBGTMOVSA-N 594.599 5.374 5 1 KKBF O=C1N(c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C12c1ccccc1Oc1ccccc12 1911577815 IKRNBIKMIXLKAP-XIFFEERXSA-N 698.740 5.377 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)(C)O 2356546802 RFXBQLOSFSXIMN-UHFFFAOYSA-N 556.919 12.357 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154341 UXOZKDJCUZXDGT-ILBGXUMGSA-N 562.837 6.404 5 1 KKBF COc1cc(C=O)c(Oc2cc3cc4c5c(cc(OC)c(OC)c5c3cc2OC)CCN4C)cc1OC 15273859 SJEBJFSMCDJHEZ-UHFFFAOYSA-N 503.551 5.633 5 1 KKBF biogenic CO[C@@H](COCCCCCCCCCCCCCCCCc1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 28233517 VMKWZGNEDPCNDQ-HKBQPEDESA-O 572.788 7.562 5 1 KKBF CCCOCCCNc1ncc(-c2ncc(-c3cc(OC)ccc3OC)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105190322 BSAWBFBFCUMGAP-UHFFFAOYSA-N 535.626 6.088 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238762917 XEWWHVLZQCXYQY-AMRLOXKASA-N 887.219 13.896 5 1 KKBF O=[N+]([O-])c1ccc(C[N@@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@+]6(Cc7ccc([N+](=O)[O-])cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 253896502 NJSFLPPGJOTCQD-CZQOYXLPSA-N 859.040 7.878 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1OC 587238452 JOBVCSSHUGJTAB-UHFFFAOYSA-N 536.544 6.516 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587390963 TUGGBTJKERUMPK-YTTGMZPUSA-N 610.579 5.672 5 1 KKBF COc1cc(-c2c(Cc3ccc(C)cc3)[nH]c3c2c(Br)cc2n[nH]cc23)cc([N+](=O)[O-])c1O 587623507 UIWUZYNYTIXPFH-UHFFFAOYSA-N 507.344 5.995 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1 587691949 IYZTWHPBTNIHFV-OWJWWREXSA-N 503.799 6.593 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587848538 XGVUYOFFRPOVFR-IPQOISQHSA-N 552.263 7.034 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@@H]2Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1 587937248 ONLCEWVYECEZGO-KYUGQUBOSA-N 920.774 8.054 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 963094741 ZIRHSQCTSNSIAM-NJGAPZFWSA-N 982.194 12.177 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 963135126 DCQPATWGUDWAFF-FPOVZHCZSA-N 595.621 6.698 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@H](c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)N1 963186933 LOJZFTYNYIQACW-KKSFZXQISA-N 560.834 6.766 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963193322 JMEDSPXGNDWKPX-TWJUONSBSA-N 694.741 6.595 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H]([C@@H]2CCc3[nH]c4ccc(F)cc4c3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231769 YNRMIYZJOGAJCJ-WUWVCXAUSA-N 692.656 6.936 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)cc1 963928304 KJTDKQRTFSVIRK-JGCGQSQUSA-N 613.074 6.206 5 1 KKBF COC(O)=C1C(C)=NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 2356854027 IEQUDZMRAGKBCG-JYFHCDHNSA-N 505.571 5.051 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154257 ZLUHBTMIHOPHHQ-AZGAKELHSA-N 589.523 5.318 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3c(Cl)cccc3nc12)CCCNC(=O)c1cccc2cc3c(Cl)cccc3nc12 26404721 ZAUUUDLUERXKOQ-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF CCN(CC)CCCCCOc1ccc2c(=O)c3ccc(OCCCCCN(CC)CC)c(F)c3oc2c1F 29133829 WZUSKXOAOJIPIR-UHFFFAOYSA-N 546.699 7.006 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 49918255 OKVZZVSAWWGOND-UHFFFAOYSA-N 695.787 6.178 5 1 KKBF Cn1c2c(O[C@@H]3c4c(ccc5ccc(=O)oc45)OC(C)(C)[C@H]3O)cccc2c(=O)c2c(O)cc3c(c21)C=CC(C)(C)O3 86041817 KYDGDSAPWLVOME-JSOSNVBQSA-N 567.594 5.340 5 1 KKBF endogenous,in-man O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 150605211 GFIFYUYEGSXOII-UHFFFAOYSA-N 844.964 11.562 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@H]%19[C@H]2c4c6c9c%10c(c4-%18)[C@@H]%17[C@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@@]8%114)[C@@H]9[C@H]7C5=C6[C@]23C1 169346520 SWOPXYYGQCBEHG-UJTUMHDOSA-N 870.970 13.462 5 1 KKBF CCOC(=O)c1ccc(OCCCCCCCCCCSc2ncc([N+](=O)[O-])n2C)c([N+](=O)[O-])c1 169347006 RFHYJNLYURHLTD-UHFFFAOYSA-N 508.597 5.705 5 1 KKBF CCCCCC[C@@H](C)CCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231942854 RUDBJYGESDFYQH-DGKKMZGBSA-O 769.166 12.004 5 1 KKBF CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 306120711 NZCRJKRKKOLAOJ-LUJLLCOKSA-N 785.891 6.158 5 1 KKBF O=[N+]([O-])c1cc2nc(CCSC(c3ccccc3)(c3ccccc3)c3ccccc3)[nH]c2cc1Cl 586972539 IAJMMEXRZMODRE-UHFFFAOYSA-N 500.023 7.392 5 1 KKBF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(/C=C/c5ccc(Cl)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587048647 DEIKMYZTZAQRGW-VZUCSPMQSA-N 545.043 5.337 5 1 KKBF Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587147059 DFNMGBNVXYICKP-UHFFFAOYSA-N 564.504 6.191 5 1 KKBF Cc1c(OC[C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587358980 QYPJGHQIWVMZLQ-DHIFEGFHSA-N 510.517 6.296 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@H]3CCCC[C@H]3C(=O)O)c2c1 587617689 IXQPPVOTWRVVBY-VQTJNVASSA-N 584.050 6.564 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(CCC(=O)O)c2c1 587617802 KBECBJXNFKZYSK-UHFFFAOYSA-N 529.958 5.223 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(CC3OCCCO3)c2c1 587618490 SARUMCIGBIOXDX-UHFFFAOYSA-N 558.012 5.511 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2Oc2cccc(C(F)(F)F)c2)N1 587711790 IIIOYESMCNQRMA-AMXDTQDGSA-N 525.296 6.931 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587745113 GINYRCPLLITHGZ-DNOBIOAJSA-N 535.417 5.876 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587752341 RHXPHUAMKWTVTD-GTJPDFRWSA-N 505.344 5.045 5 1 KKBF Cn1cc([C@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C=O 963218363 RSDKDRJUMDDHKM-DWEWYUIOSA-N 706.639 6.051 5 1 KKBF O=C(O)CCC[C@@]1(c2ccc(Cl)s2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221081 JYXVNJKUQXSUOA-CAQRMWTPSA-N 708.101 6.682 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1857547366 VKOFHICRVRSPIX-YTTGMZPUSA-N 781.671 6.426 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)NCCc1c(C(c2ccccc2O)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccccc2[N+](=O)[O-])[nH]c2ccccc12 1857747883 KINVQRCNJMQJDJ-UHFFFAOYSA-N 794.868 6.393 5 1 KKBF COc1ccc(C=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1Cl 2356511089 XJLZYOKTTHHCPT-UHFFFAOYSA-N 713.443 13.221 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@@H]21 2356856786 SDJIOKQVFNJKJT-OSTPBGABSA-N 746.133 10.212 5 1 KKBF C[C@H](CS[C@@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)O 36268471 MGJRCOWRBIRDII-GDJIYFAZSA-N 551.064 7.503 5 1 KKBF O=C1Nc2ccc([N+](=O)[O-])cc2C(=O)N2C[C@]3(C[C@H]12)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]3OCc1ccccc1 72123774 TYVUOGDGOYZYLI-HZRSSZDUSA-N 649.700 5.287 5 1 KKBF COc1cc2c(OC(=O)c3ccc([N+](=O)[O-])cc3)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 85648845 BOTJUWZPZKZOHD-UHFFFAOYSA-N 529.457 5.051 5 1 KKBF O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(CC/N=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 95540691 GGUBBHXGJBUOKD-MMCWGZQDSA-N 822.841 9.709 5 1 KKBF CCN(CC)CCCCCOc1cc2oc3cc(OCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 95591464 GGZZFYZHCJIVJN-UHFFFAOYSA-N 692.982 9.460 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCC=C(C)C 100879306 OAIJSZIZWZSQBC-FZXCKFLSSA-N 536.888 12.938 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105175930 NJGABHIDIRRRGS-UBZHHNTMSA-N 573.694 5.914 5 1 KKBF COCCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cccc3c2CC(=O)N3)cc1[N+](=O)[O-] 165340727 PJOKOHCOMHEROG-UHFFFAOYSA-N 843.403 7.498 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055772 LXNNPCYTDYRTLC-DQEYMECFSA-N 539.394 7.189 5 1 KKBF O=C(O)c1cc2[nH]c(COc3ccc([N+](=O)[O-])c(F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587148912 MYJDYENIWZJKTP-UHFFFAOYSA-N 541.447 5.471 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4[nH]c(O)nc(NCc5ccccc5)c-4n3)c-2cc1F 587171757 AXFHTKMAGULEOO-UHFFFAOYSA-N 803.830 8.056 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587263207 KQVBRBVFFSRARG-VIFPVBQESA-N 518.242 5.483 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 587538378 AERRSZSLTFDOAQ-ZEQKJWHPSA-N 518.319 5.968 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 587615570 YONFSMBRAQGDHJ-OZXSUGGESA-N 505.935 6.808 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(C(=O)OCC)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663783 QRUCQWTWUJOSIG-UHFFFAOYSA-N 558.635 6.250 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587747620 QXHJSYANNMDNSO-SHACYNPGSA-N 529.362 5.486 5 1 KKBF Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 587953433 KWACOWXCQUORJW-VXKWHMMOSA-N 582.363 5.059 5 1 KKBF O=C1c2cc(Br)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F 653833215 FHSSEJAOYYFMQW-UHFFFAOYSA-N 555.097 6.185 5 1 KKBF Cc1ccc([C@@]2(c3ccc(Cl)c([N+](=O)[O-])c3)c3scnc3C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C)cc1 963145018 MXMZEUKCTRHGPR-NBGIEHNGSA-N 530.002 5.551 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2C2(Cc3ccccc3C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219701 UEWFUINCZIHRKB-MHZLTWQESA-N 607.575 5.463 5 1 KKBF C[C@]1(c2ccncc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229299 UINLZWLRUFKVEB-FKAPRUDGSA-N 596.552 5.128 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(c3ccccc3-c3nnc(-c4cccc(Cl)c4)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230202 WUSVDXYQORELGG-GVICWXJLSA-N 768.138 7.852 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Br)cc2)(C2C[C@@H]3CC[C@H](C2)N3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230729 HSNOARCQZQBEQG-PYLVZNFISA-N 769.605 7.006 5 1 KKBF C[N@@+]12CCC3=C[C@H](OC(=O)c4ccccc4Cl)[C@@H](OC(=O)c4ccccc4Cl)[C@@H](c4cc5c(cc4C1)OCO5)[C@@H]32 1857537619 ORGROVWLDUTIOR-ZSVSPXBHSA-N 579.456 5.929 5 1 KKBF C/C=C1/C[N@@+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@]2(C(=O)OC)C[C@H]4C[C@H](CC)[C@@H]2N(CC5)C4)C[C@H]1[C@H]3C(=O)OC 1857762985 GYVPMQIAEAEJLC-UGZXOJFESA-N 673.878 6.120 5 1 KKBF O=C(O)c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccc([N+](=O)[O-])cc3)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1 49898191 LZOTUWOIQAPOQN-UHFFFAOYSA-N 724.235 7.822 5 1 KKBF O=c1ccc2cnc3ccc(-c4ccc5c(c4)OCCO5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64539482 RHISDUVSTHPIBX-UHFFFAOYSA-N 558.560 5.406 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148559 JKCCNFZDFDEIIZ-ROUUACIJSA-N 527.547 6.333 5 1 KKBF COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 84618868 KTFUVVLUGPZBSV-BNAGAOJLSA-N 702.753 5.866 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/[C@]12O[C@@]1(C)CCCC2(C)C 100735896 WZKNIMMWWQHMCG-TVGSKXKXSA-N 552.887 11.673 5 1 KKBF CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)c1sc3ccccc3n12 101145168 HYFLSANCNXFMJZ-RUZDIDTESA-N 543.620 5.523 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccco1 103211020 DVISCCMJKAMYAL-RUZDIDTESA-N 527.540 6.160 5 1 KKBF COc1ccc(CNc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc3cc(OC)c(OC)cc23)cc1OC 105112867 ZEULIHGPVPXQKV-UHFFFAOYSA-N 632.718 5.102 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6C)c(C)c5C(=O)[C@@H]4C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C 238772081 ADOICJLSSZBOGK-AONWTGMDSA-N 578.669 6.730 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H]4C(=NN(C(C)C)[C@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NN(C(C)C)[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 299846033 BMYFBYFERJMAPA-AHFDVEJQSA-N 997.163 12.188 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1)c1ccc(Br)o1 587008328 SSHAYHCCYURBEP-UHFFFAOYSA-N 520.137 5.432 5 1 KKBF CC(C)COc1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2cc1Br 587056646 SPGGWNQVWQPIIN-HXUWFJFHSA-N 523.815 6.049 5 1 KKBF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@]2(CCCc4c2cc2ccc5cccc6ccc4c2c56)[C@H]1[C@@H](c1ccc(O)cc1)O3 587312305 MFEPGPSNLVAUBZ-ULNRLLQYSA-N 686.713 5.025 5 1 KKBF O=C1c2c([N+](=O)[O-])cccc2C2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2cccc([N+](=O)[O-])c21 587338239 BXMURBYGJXNSBJ-VWLOTQADSA-N 526.432 5.195 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587513738 UKAJIFOSLVUNQY-JGCGQSQUSA-N 525.601 7.480 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(F)ccc1[N+](=O)[O-] 587729734 HYRCZVYNSVLXSY-YEBMWUKDSA-N 519.342 5.847 5 1 KKBF Cc1ccc(Oc2c([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745688 IERANYQVNGUMGO-ODCWNRFASA-N 524.390 6.712 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc([N+](=O)[O-])c1O 587747647 QYHKIPMJBXYZMY-YHAMSUFESA-N 529.406 5.734 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587749754 FEHPFWGPKBMWBR-OQRWROFFSA-N 576.463 5.826 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCc1ccc([N+](=O)[O-])cc1 587750361 HVOIAENYCFDDKK-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@](C)(O)C1 587837316 FSGRUTREEDQBQQ-DQPJERNFSA-N 873.001 11.454 5 1 KKBF COc1cc([C@@H]2c3ccsc3CCN2Cc2ccco2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 962719079 XFUFZYGQEQXZRI-RUZDIDTESA-N 507.524 6.106 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963192778 VHPPXJCDSBPKAO-OCZFFWILSA-N 679.081 7.180 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCCC[C@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 963854367 PGGNLAHAEMWDPQ-QKSGUBBWSA-N 545.614 6.063 5 1 KKBF Cc1cc(=O)c2c(O)c3c(O)c(Cl)c(O)c4c5c(O)c(Cl)c(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78 2356342806 GVMGQHHCKWJOTF-UHFFFAOYSA-N 573.340 6.388 5 1 KKBF COC(C)(C)C(=O)CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C 2356706390 DJIIRPBYUKDNJH-UHFFFAOYSA-N 584.929 12.190 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4208303 JBSNZMLJHFGYLI-ZCYQVOJMSA-N 526.420 6.607 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28563061 RDOHASXHDLRQHK-GUZYMRFCSA-N 517.669 7.017 5 1 KKBF C[C@H]1CCCC(C)(C)[C@@H]1CC[C@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@H](C)CC[C@@H]1[C@H](C)CCCC1(C)C 31356941 YECRYLBCIYSJSO-ISDDUXATSA-N 535.002 9.962 5 1 KKBF COc1ccccc1[C@H]1CC(c2cc3ccccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 42963172 QNFDQLHXQHNSSW-MUUNZHRXSA-N 551.606 6.870 5 1 KKBF O=[N+]([O-])c1cccc2c(Oc3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Br)cc3)ccnc12 72175163 KOTURJYSWOVWCK-UHFFFAOYSA-N 568.327 6.517 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCCc3ccc(Cl)cc3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149017 SEPQUFOBBQSVHD-RTBURBONSA-N 508.022 6.011 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccc([N+](=O)[O-])cc1 105176203 MINVQBCHNGFDPU-UHFFFAOYSA-N 569.662 5.719 5 1 KKBF CC(C)[C@@H]1C[C@@H](O)[C@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 150560099 CSAXWNVQLFZOIN-JGFFNTOJSA-N 876.929 17.746 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O[C@@H](COC[C@@H](C[N+](C)(C)C)C(=O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC 150595198 PTUFUUIZCRSNJA-NJRCHXBWSA-O 813.238 12.604 5 1 KKBF O[C@H](C[C@H]1CCCCN1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc12 169339312 WZGLPPJGQFJEHX-SPLOXXLWSA-N 531.210 7.102 5 1 KKBF COc1cc2c(c3oc4ccccc4/c(=N\O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195436809 OMCVPGKULQGQIO-IXSZTPTRSA-N 717.768 5.795 5 1 KKBF COc1c(C[C@@H](C)OC(=O)C[C@H](C)O)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 238751180 LXGFVBPOIMTDAT-XUVXKRRUSA-N 740.758 5.374 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@]2(C)C[C@H](O)CC3(C)C)C(C)(C)CCC1 257397193 CMOLUFWHADIFGS-BFYXBFEHSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC[N+](C)(CC)CCCOC(=O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)OCCC[N+](C)(CC)CC)[C@H]1c1ccccc1 261506585 AXCRPLDEOCHBJD-TVLXLKRTSA-N 552.800 5.639 5 1 KKBF COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c[nH]c4ccc(Br)cc34)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 299829077 KOGDKZAJJQAOOS-ALUWMOPFSA-N 613.493 5.479 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912609 WCMJQLXCASKZQN-GYSNAKCLSA-N 790.866 6.242 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1C=O 586967832 FPIFRCKUWZGMRC-UHFFFAOYSA-N 651.100 7.156 5 1 KKBF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CC1 587092668 WQAOVQVTJIWOTL-UHFFFAOYSA-N 523.306 5.039 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587591417 VNSIATVIXKZLNM-ZJGYMPNMSA-N 804.900 9.500 5 1 KKBF COc1cc(OC)cc([C@@]2(c3cnc4ccccc4c3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c1 963019128 MHCUKDWHBFJXAA-DFUITMLUSA-N 632.720 6.692 5 1 KKBF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@]13c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c3ccccc3-c3ccccc31)N2C 963212084 CRLVZFVTFUEOIX-IYXHMMDRSA-N 801.806 5.167 5 1 KKBF CN1CCN(CCC[C@@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963217192 PBMJXASUMCMAPC-XPNCQOHCSA-N 739.757 5.879 5 1 KKBF O=c1cc(Cn2cc(Cn3c(=O)n(Cc4cn(Cc5cc(=O)oc6ccc7ccccc7c56)nn4)c4ccccc43)nn2)c2c(ccc3ccccc32)o1 1857550558 RBBFSMGVOSUGRA-UHFFFAOYSA-N 712.726 5.698 5 1 KKBF O=C(NC1CCCCC1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857656893 ZSSIXTOXCOIKPI-MHZLTWQESA-N 515.635 6.428 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC=CC1(C)C 2356462117 HBHHQQIZEXNSHZ-FZNHDDJXSA-N 550.871 11.209 5 1 KKBF COC(=O)C1=C(c2ccc(F)cc2OCc2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc([N+](=O)[O-])cc1 38146136 UUTLJWSYPPROPU-JYFHCDHNSA-N 545.567 5.386 5 3 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4295177 FVTOARAAECSYRF-CLJLJLNGSA-N 532.037 6.028 5 1 KKBF COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O 13838854 POVQJSNRXMLVQR-UHFFFAOYSA-N 513.502 5.465 5 1 KKBF biogenic CC(=O)[C@@H]1Cc2c(c(O)cc3c(=O)c4ccccc4oc23)[C@@H](O[C@H]2C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1 26292921 GHEYFRDFRMWXEI-QAYFKYKWSA-N 698.603 5.177 5 1 KKBF CC(C)c1ccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cc(C(C)C)ccc6nc45)cccc3cc2c1 26403771 KAMZLWRONQDZNJ-UHFFFAOYSA-N 639.844 8.208 5 1 KKBF Cc1c(C(=O)N[C@@H](CSc2ccc3ccccc3c2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cccc1[N+](=O)[O-] 27769230 KLLYBHPEALGCQU-MFMCTBQISA-N 585.726 6.079 5 1 KKBF CC[C@@H](Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)O 28900780 DFSUAAZDVIJKSS-XMMPIXPASA-N 505.527 5.454 5 1 KKBF COc1cc2c(cc1OC[C@@H]1CCCCO1)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 29125994 AYTPWIWTAIZNIQ-SFHVURJKSA-N 505.527 5.536 5 1 KKBF C[N+](C)=c1ccc2c(-c3ccc(C(=S)N4CCOCC4)s3)c3cc4c5c(c3sc-2c1)CCCN5CCC4 42835047 PICHAYLYSDQBGI-UHFFFAOYSA-N 546.807 5.473 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@@H](O)Cn3ccc(-c4cccc(Cl)c4)n3)c(Cc3ccccc3)cc2c1 43022553 ZZCGMBSVUKTOSD-HKBQPEDESA-N 595.030 7.916 5 1 KKBF COc1ccc(CCN(C)CCCOc2ccc(NC(=O)COc3cccc4sc5ccccc5c(=O)c34)cc2)cc1OC 49605675 JYSTUCDGXTYSFV-UHFFFAOYSA-N 612.748 6.393 5 1 KKBF Cc1onc(-c2c3ccccc3c(Cl)c3ccccc23)c1C(=O)NCCCN(C)CCCNC(=O)c1c(-c2c3ccccc3c(Cl)c3ccccc23)noc1C 95549178 MYKBHKVWNMGUPO-UHFFFAOYSA-N 784.744 10.405 5 1 KKBF CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCOCCF)c3ccc(=[N+](CC)CC)cc-3oc2c1 95564605 WGZKIIQYDIJYAA-UHFFFAOYSA-N 533.664 6.006 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C 95636248 OYMLZZKQOAPEGO-DDNVNVBGSA-N 552.887 11.288 5 1 KKBF in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1 95913811 QEATXFNUGGVKMK-LMJUIRBISA-N 664.924 7.034 5 1 KKBF O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(F)cc3)CC(O)=C2[C@@H]1c1ccc([N+](=O)[O-])o1 102365951 RZOLBFBPRVITPM-JWIGPWBQSA-N 519.485 5.742 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 163939356 PMPDQKQJQHMBLI-UHFFFAOYSA-N 640.663 6.104 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2c(Br)cccc2c2cc(Br)ccc12 169339584 OACRSBATTDHENS-XMMPIXPASA-N 507.310 7.454 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 169356939 RSNPRYCRSBOTQC-NNRIDPSWSA-N 732.779 5.874 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(C)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360528 YVXFWAJRXNVOFW-SGAHGLKHSA-O 786.899 5.577 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253637708 JRPNBGDNVURCBY-DSHPCNEXSA-N 823.037 6.663 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7ccc(Br)c([N+](=O)[O-])c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586911785 SZOSZDKCSJYUNW-FNLUWMIBSA-N 692.648 5.139 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914489 VYVLSKLPFSBNLJ-SRJSDLTPSA-N 670.851 5.564 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(OCc5ccccc5)cc4[nH]3)c-2cc1F 587171925 CGAGBDYEGCKIDP-UHFFFAOYSA-N 786.839 9.575 5 1 KKBF CCCCCOc1cc2nc(-c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)[nH]c2cc1Br 587264299 FSHHTPIUOOBZKM-UHFFFAOYSA-N 512.408 6.331 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Oc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587544460 DVYOFYVEXNLWOT-OZXSUGGESA-N 523.419 6.814 5 1 KKBF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O 587627634 GHKGCFSESRDOLK-FYYLOGMGSA-N 562.422 6.972 5 1 KKBF COc1ccc(C2=COc3cc(OC)ccc3[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212287 DCAHAEVUZSFNEV-FJOUAFLFSA-N 757.708 7.163 5 1 KKBF O=C(O)CC[C@@H]1CCCC[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963217432 QEAPOFCEGCLMMB-JEDMKRNGSA-N 645.621 5.719 5 1 KKBF CC(C)(C)S(=O)(=O)c1ccccc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231826 ZMPGJZFAFCUIOT-FIBWVYCGSA-N 701.710 6.131 5 1 KKBF CC(=O)OC[C@]1(c2ccc([N+](=O)[O-])cc2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963577741 DFVPSKBANOKZTN-LJAQVGFWSA-N 592.530 5.073 5 1 KKBF CCCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772607149 PUEBKJYQBBKULS-HZRHVEIDSA-N 883.848 8.517 5 1 KKBF Cc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NS(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)cc1 1772643535 CVFWGBJTNLJJTN-WOJGMQOQSA-N 616.721 5.878 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(OC(C)(C)c3ccc([N+](=O)[O-])s3)c2OC(C)C)cc(OC)c1OC 1911575893 NYNVVRWALCFPJK-KTKRTIGZSA-N 543.638 6.962 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 2482513 OVYSWYGBGWNITM-UHFFFAOYSA-N 533.556 6.301 5 1 KKBF COc1ccc(OC)c(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4080486 UPGIUNKZWCFLRK-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF CCOc1cc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4081574 WBLDXZVNYNMCFQ-AOYPEHQESA-N 558.418 5.760 5 1 KKBF O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 13487953 QCOMDRLLHOXCTP-MUUNZHRXSA-N 507.502 5.853 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccn3)c21 28525376 ZDNRCQPSSFQWRK-UHFFFAOYSA-N 605.721 5.900 5 1 KKBF CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccccc2[N+](=O)[O-])c(=O)c2ccc(C)nc21 64532177 CKIHYDMDVSDJKX-DEOSSOPVSA-N 521.533 5.371 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85560893 RSXNDJUFSFNIRE-NYCYDASOSA-O 835.181 13.021 5 1 KKBF endogenous,in-man COc1ccc(OC)c(-c2cnc(-c3cnc(N4C[C@@H](C)C[C@H](C)C4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190920 XPBHBLIAFIIBNH-ROUUACIJSA-N 531.638 6.342 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)[C@@H](O)C(=O)CC2(C)C)C(C)(C)CC(=O)[C@@H]1O 169295307 RQWOHGAQECLWCJ-QJPDXYMISA-N 596.852 8.905 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 253740227 UNNYHGFSXOIDCD-OGTFMJCPSA-O 786.899 5.577 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 253896525 NMLLDSGALUOMAS-YLMXCMKJSA-O 642.560 5.167 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299812787 VWMQAEAFYYKUER-YESSOASNSA-O 822.932 6.422 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 299827817 ICDMIDKSZQHGHA-UPZGHPIZSA-N 683.934 6.558 5 1 KKBF Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1 299864150 MBSQQFINRIFQBO-UHFFFAOYSA-N 942.067 9.048 5 1 KKBF O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3cc(C(=O)O)cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c3)cc2)c1 586881079 TTXMDBNRRJRDCY-UHFFFAOYSA-N 580.556 6.755 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059175 UQWKFUVFUVFXQC-DITALETJSA-N 576.527 9.448 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12 587265108 MUMAUUAQERJCMS-UHFFFAOYSA-N 510.403 6.808 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587605899 FLSGMVZLKXMPMF-PPTMTGTBSA-N 632.647 5.979 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1 587681415 XFFUGJNWCRTJGP-FVINQWEUSA-N 510.157 6.143 5 1 KKBF Cn1cccc1CN1CCc2sccc2[C@@]1(Cn1cnc2c(nnc3ccccc32)c1=O)c1ccc(Cl)cc1 962400123 SKBJHYHHKFXVEX-SSEXGKCCSA-N 553.091 5.395 5 1 KKBF COc1cc2c(cc1OC)[C@@]1(c3ccccc3C(=O)c3c1ccc1[nH]c(-c4ccc([N+](=O)[O-])cc4)nc31)N(C)[C@@H](C)C2 962630964 IVAZQZMWCXNTGV-XHVUARLKSA-N 560.610 5.868 5 1 KKBF COc1cccc2occ([C@@H]3N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)c(=O)c12 963024287 QVNFYCAGRLMWAP-FREGXXQWSA-N 543.579 5.039 5 1 KKBF O=C(O)[C@@H]1CC[C@H](C[C@@]2(c3ccccc3[N+](=O)[O-])c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)C1 963024463 VCVWNFXFKSIVCI-RJDTYKBLSA-N 602.043 6.016 5 1 KKBF C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035032 ZVEIRZVFEBVVOH-QFZHWKOISA-N 580.040 6.929 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](C)(CC(=O)Nc2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963354306 WBXLVTYDEZBYQK-MFACQUFMSA-N 621.646 5.893 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@]21c2ccccc2C(=O)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963636063 ONRAENZCEXJMQW-UJQZNKFNSA-N 546.583 5.526 5 1 KKBF CC(C)=CC[C@@H](CCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 2356494214 VWIPPKPLSGQGGH-MVRBIKRMSA-N 725.155 13.463 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@@H](C)CCC1=C(C)CCCC1(C)C 2356665413 GMIFARVLXYYPTL-BNHMMOKISA-N 556.919 11.881 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@](C)(O)CC1(C)C 2356770647 DABKOMRZDANGIJ-BODYBVIRSA-N 582.913 10.793 5 1 KKBF CC(C)=CC(=O)OCC1=C(Cn2c3ccc(Br)c(=O)c-3nc3ccccc32)CCC(C)(C)C1 2356791437 GSMIEZJYRUIRNY-UHFFFAOYSA-N 509.444 6.280 5 1 KKBF CN(CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23)CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23 3939079 WAZBTRIRFDKNMU-UHFFFAOYSA-N 581.680 5.427 5 1 KKBF O=C(NCCc1ccccc1F)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211555 KZMQJZAZLXTFKS-GMAHTHKFSA-N 502.329 5.491 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(OC)c(OCC)c1 4275025 IXHMJHOONILFMW-RRPNLBNLSA-N 541.601 5.104 5 1 KKBF NC(=O)c1ccc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 72119811 WWNKMHYQZLUIEB-UHFFFAOYSA-N 619.647 6.926 5 1 KKBF CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2C(=O)c2ccccc2)ccc1O 73417278 CBUVBCRJHVTISE-HHHXNRCGSA-N 600.653 5.800 5 1 KKBF COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4c5c(cc(O)c6c(=O)c7ccc(O)c(OC)c7n(C)c56)O[C@@H]4C(C)(C)O)c4c(c3n(C)c12)C=CC(C)(C)O4 85907231 YDFOOKXFYDNPMQ-KUPGCWECSA-N 722.747 5.384 5 1 KKBF endogenous,in-man CN(C)c1ccc2c(-c3ccc(C(=O)NCc4ccc(COc5ccc(Cc6cc([C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)ccc6Cl)cc5)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 150521902 MPPBRHDNZMSXRD-SMEAUXSGSA-O 913.444 6.269 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5cn(C)nc5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571890 SNXJTXIPXOLHMW-PSXMRANNSA-N 851.499 8.968 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627089 RVHVKFJKYVVITD-NAFNZUQFSA-O 688.948 9.626 5 1 KKBF c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCC[C@H]2CCCN3CCCC[C@H]23)cc1 299841184 YLBJZMFDQVANBC-BYHIWNHZSA-N 541.743 7.819 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c3cc(Br)ccc3n2)cc1 587002678 MRPZJIQCRFNERR-CLTKARDFSA-N 533.357 7.157 5 1 KKBF O=C(CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587024368 XMRQMKNKEFJKHR-UHFFFAOYSA-N 604.604 5.330 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)c3ccc(Br)cc3)c2c1 587619106 ZPZGVNLNFAVFPL-UHFFFAOYSA-N 606.454 6.546 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@H](C)Cc2cc(Br)c(F)cc21 587690979 AOXSAHBAJQZLSW-SBKAZYGRSA-N 520.182 5.534 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1 587750410 HZXJGQARCUUWMY-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752638 SOKLAMTXNHECHL-JCQPUDPBSA-N 502.340 5.706 5 1 KKBF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)N12 962667407 NUFXSVNBFBAZBT-LBNVMWSVSA-N 501.514 5.049 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](CCc2cccc(Br)c2)(c2ccc(C(F)(F)F)cc2)N1 963022153 OLNBVJGEGQZUHO-PIZIKKFZSA-N 696.567 8.492 5 1 KKBF O=C(O)CC[C@@]1(c2ccn(S(=O)(=O)c3ccccc3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220777 IODXDZIGXSFFNV-VHRGECNRSA-N 782.740 5.616 5 1 KKBF Cc1ccc(Oc2c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(C(F)(F)F)nn2C)cc1 963242186 XJRHETPRRHTQOQ-BHBYDHKZSA-N 759.650 7.411 5 1 KKBF CC[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(O)ccc2C[C@@H](C(=O)OC)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369643 XPWNHWZMHKSZSS-AFPLUKJUSA-N 613.066 6.956 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)C(C)(C)CCC[C@]1(C)O 2356778551 XSRJYLAAFZNEGM-IJERZTCISA-N 604.916 8.937 5 1 KKBF C=CC1=C(C(=O)OC)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(C=CC(=O)O)=C4C)c(C)c3C=C 2356807003 AITADQHEPMMVRH-WJOKGBTCSA-N 630.657 5.869 5 1 KKBF COc1ccc2c(c1)c(Cc1nc(-c3cccc([N+](=O)[O-])c3)cs1)c(C)n2C(=O)c1ccc(Cl)cc1 28760709 DMJGBJBRUBHJSB-UHFFFAOYSA-N 517.994 6.923 5 1 KKBF COc1ccccc1CN[C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 36323566 CTCZUHQOMRXMTM-ZDNIURGKSA-N 503.710 6.795 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccc(OC)cc3)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163935 ZFOHYFYFCVBXIR-UHFFFAOYSA-N 501.587 6.411 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562583 KZSXWBSDQDXESU-PPEVQBTRSA-O 835.181 13.021 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 100778232 DJOWTWWHMWQATC-CQNRPYHJSA-N 602.900 8.713 5 1 KKBF endogenous,in-man CC(/C=C\c1c(C)ccc(C)c1C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C 140157940 ZCIHMQAPACOQHT-SJRLYZOOSA-N 528.824 11.718 5 1 KKBF CC(=O)c1ccc(N2CCN(CCCCN3C(=O)[C@@H]4[C@@H](C3=O)[C@@]3(c5ccccc5)C(=O)[C@@]4(c4ccccc4)c4c3c3ccccc3c3ccccc43)CC2)cc1 150558553 NADOEALZDPMNAQ-HUEHTOEASA-N 737.900 7.568 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2CCN(CCCNc3c4c5ccccc5nc-4n(C)c4ccc(C(F)(F)F)cc34)CC2)c2cc(C(F)(F)F)ccc21 150573617 CAIBFGBABXQNEU-UHFFFAOYSA-N 796.864 9.935 5 1 KKBF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](CN6CCN(c7ccccn7)CC6)S[C@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 150584681 QAQWJCIKYXYNNX-WNOXWKSXSA-N 786.875 6.161 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163974640 NRLRTJBFENOMIY-UHFFFAOYSA-N 662.791 7.130 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Nc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165217181 RZUZSCVQPYWUGI-UHFFFAOYSA-N 860.909 9.056 5 1 KKBF O=[N+]([O-])c1ccc(SC(=S)N2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c([N+](=O)[O-])c1 299861001 HJWKLTZFKVHMFC-UHFFFAOYSA-N 553.065 6.625 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@@H]%13[C@@]%114C[N+](C)(C)C[C@@]%104C=9[C@@H]8[C@H]7C5=C6[C@]23C1 377806641 GIMJQUGFAHIIBH-LSPBDBJKSA-N 870.970 12.602 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586909996 MVUPXSFUWJATSH-OBRGKJAWSA-N 636.789 6.267 5 1 KKBF Cc1csc(SCc2ccc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)cc2)n1 587021676 PBSWGGQAWMJAGN-UHFFFAOYSA-N 591.670 7.569 5 1 KKBF FC(F)(F)c1cccc(-n2c(SCc3nc4cc5nc6ccccc6nc5cc4[nH]3)nnc2-c2ccccc2Br)c1 587113426 SAXFOGQBNBFAJM-UHFFFAOYSA-N 632.469 7.981 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1ccc(Cl)cc1Cl 587617119 AQZXGEICVRQLMM-UHFFFAOYSA-N 520.394 6.422 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)n3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663970 UTDOJOMTAVXEJR-HXUWFJFHSA-N 546.628 5.490 5 1 KKBF CCOc1ccccc1-c1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587780509 VGROLGAQGBOWKO-UHFFFAOYSA-N 568.585 7.578 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587789042 BBACNARIUPMROQ-ZHVXHGELSA-N 800.677 9.400 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035054 ZYBQDJYXOLHAMK-HGYAJZNQSA-N 739.183 9.174 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(CSCc3ccc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230384 YAASFVQAAYREBU-CMVGPNDKSA-N 718.538 6.722 5 1 KKBF O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3)n2Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 1857614681 GVHALYRGNFJUKZ-UHFFFAOYSA-N 516.366 6.409 5 1 KKBF O=C(O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])[C@H](C(=O)O[C@@H]2CCCC[C@H]2c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 1857770003 XYIDPPMVSFGWQV-YEGVEROJSA-N 544.560 5.971 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)C(C)(C)O 2356762745 RCXMORFHIARFMO-HENRPQKXSA-N 705.124 13.736 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 2482731 JHOGSTRCWXKJQY-UHFFFAOYSA-N 561.444 5.902 5 1 KKBF COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4cccc(c4)C[C@H]3N(C)CC2)CC[N+]1(C)C 8035425 MZTXBESCVZFFQE-FQLXRVMXSA-O 609.743 6.701 5 1 KKBF CCOP(=O)(OCC)[C@@H](Nc1ccc(I)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 71317042 OQOFPNGKCXQZFG-QGZVFWFLSA-N 535.231 5.484 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85542414 JKQXZKUSFCKOGQ-XCDZWMKNSA-N 568.886 10.547 5 1 KKBF biogenic,in-vitro CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)Oc3cc(=O)c(=O)c4c5c6c(cc(=O)c(=O)c6c(c34)[C@@H]12)O[C@@]1(C)CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]51 85640981 WEEOKBUFINSSAM-KUBYOHMQSA-N 650.856 8.032 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnc23)cc1[N+](=O)[O-] 95585111 RXZGYLFNFCMLQP-PSXMRANNSA-N 836.484 9.111 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 103284324 BSKHGVSVXPLKHJ-QUIJNWHWSA-N 560.562 5.353 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc(N)cc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165381091 HQGPEDROTSVYFR-UHFFFAOYSA-N 877.892 9.019 5 1 KKBF O=C1[C@H]2[C@@H](c3cccc([N+](=O)[O-])c3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON(c5ccccc5)[C@@H](c5cccc([N+](=O)[O-])c5)[C@H]4C3=O)cc2)cc1 254201658 UUIGNRLGAJEAOJ-SCLIANMBSA-N 842.821 7.196 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@H]%19[C@@H]2c4c6c9c%10c(c4-%18)[C@@H]%17[C@@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1 299808561 SWOPXYYGQCBEHG-WJNXLPAASA-N 870.970 13.462 5 1 KKBF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)CC[C@H]34)[C@]2(C)C[C@H]1[N+]1(C)CCCCC1 328577276 DNSUNIVBNFRDPO-UMHRLTOGSA-N 586.902 6.501 5 1 KKBF in-vitro O=S(=O)(Nc1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Cl)c1ccc(F)cc1 587171655 UAGVIAZFLZKWOD-UHFFFAOYSA-N 501.970 7.130 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587434692 YNDIYYACAXGUBU-DJUQAAIZSA-N 513.546 6.392 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3ccc(Cl)cc3Cl)c2c1 587618028 MKXCTAJFTFPQMG-UHFFFAOYSA-N 549.392 5.753 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587686157 SKRUFOYVMWIPEU-SUZVAJBCSA-N 794.178 7.067 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587746386 JRJUIWYXHFBFED-WHUARKNTSA-N 677.483 6.600 5 1 KKBF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 962960426 GDNNUYKEFADBQY-HYBUGGRVSA-N 510.884 5.067 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2sc(Oc3ccccc3)nc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217206 PGDSKFGQTKYVAX-LSYYVWMOSA-N 715.096 7.461 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229413 WCLVVGQXCGFIKB-ASBIITKYSA-N 745.653 5.827 5 1 KKBF COc1ccc(Cl)cc1[C@@]1(CCCC(=O)O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230822 IPZDMHYSHFVEHK-GOOPYHEFSA-N 732.098 6.630 5 1 KKBF CCC(=O)C[C@@]1(C2CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237306 OCMUIYICMHANGH-XYFQYJLHSA-N 615.595 5.444 5 1 KKBF COc1cc(OC)c2c(c1)OC=C(c1ccccc1Cl)[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241507 VFVNDULPILTOQL-ANPIQPAYSA-N 792.153 7.817 5 1 KKBF COC(=O)/C=C/Oc1ccc(OC)cc1[C@@H]1O[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H](c2ccc(C)cc2)[C@@H]1[N+](=O)[O-] 1772657511 PXYNIZOIKLBUGH-FJPDUDFUSA-N 620.658 6.012 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C 2356645203 IUUXWKRRZDDNQG-UHFFFAOYSA-N 570.946 13.011 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O 2356746904 YNXUITAACINYQG-UHFFFAOYSA-N 552.887 11.909 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C)C(=O)NCCCC 96023023 RKYADCQDFWAVPS-UYHPJTEGSA-N 691.870 6.953 5 3 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4055454 MHIWPCKPTGAMGU-GMAHTHKFSA-N 558.772 5.148 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4055854 QKFXCUUFXIPRIF-AHKZPQOWSA-N 552.027 5.971 5 1 KKBF O=C1CS[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 6006388 OEAHDHOTBUXGEA-LJAQVGFWSA-N 520.570 5.740 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)O)=C4C)c(C)c3C=C 8551707 UQTUZBGPJOOSQY-UHFFFAOYSA-N 576.697 7.592 5 1 KKBF biogenic,in-vitro CCN(CC)C(=O)c1cc(=O)c(C)c2oc3c(C)c4oc(-c5ccccc5)nc4c(C(=O)N(CC)CC)c3nc1-2 27705859 XOKDIBFNQZAJGU-UHFFFAOYSA-N 540.620 5.682 5 1 KKBF C[C@H]1CCCC(C)(C)[C@@H]1CC[C@H](C)[N+](C)(C)CCCCCC[N+](C)(C)[C@H](C)CC[C@H]1[C@H](C)CCCC1(C)C 31356948 YECRYLBCIYSJSO-VWVUVQNPSA-N 535.002 9.962 5 1 KKBF COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccc(C(=O)O)cc1 53312757 KLBPIXLVVMSXJK-QRVIBDJDSA-N 520.519 5.117 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174491 NYURRGHZOHSBIK-UHFFFAOYSA-N 501.543 6.089 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c(OC)cc2[nH]c3c(OC)c(O)ccc3c(=O)c2c1O 85561919 BUGYRWXAPBSPAH-SFHVURJKSA-N 529.545 5.323 5 1 KKBF COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)ccc1O 95559795 BDJXUGTZSVCSLA-FCXRPNKRSA-N 530.493 5.458 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(Br)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 95575867 OKQMBTISYBTQBK-CDSHQWRTSA-N 568.519 7.198 5 1 KKBF CC(C)NC(=O)CN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 95612922 VTOPURJRXKVYKS-FMUSTOKASA-N 754.844 6.560 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(N[C@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 105176064 BNCNMBXEYWLCEO-CJPRTRIKSA-N 527.669 6.505 5 1 KKBF CO[C@@H]1CC(=O)C[C@@]23C4=C5Cc6c7c5c5c8c9c%10c%11c%12c(c2c2c%13c%14c%15c%16c%17c%18c%19c%20c(c6c6c%20c%20c%18c%18c%21c%17c%14c%14c(c%12%13)c%11c%11c9c9c%12c8c7c6c%12c%20c%18c9c%11c%14%21)=C6C[C@@]13[C@@H]([C@H]2%15)[C@@]61CC(=O)C[C@@H](OC)[C@]%16%191)[C@H]4[C@@H]5%10 169357183 OEFCVEKORVVPTM-YHNWPKJUSA-N 928.958 13.832 5 1 KKBF O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1csc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)n1 169709953 LCRLAKQIEIMENB-MUUNZHRXSA-N 885.088 6.890 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C=O)=C6CC)[nH]c45)[C@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238749231 IURGQGKYLXUTGP-AOOITBEJSA-N 857.149 12.595 5 1 KKBF C[N@+]1(CCCCCCCCCCCCCCCC[N@+]2(C)CCC[C@H]2COc2ccc(C(F)(F)F)cc2)CCC[C@@H]1COc1ccc(C(F)(F)F)cc1 253661117 ZWHOLXWBHSYBNV-YBGDVRDWSA-N 742.974 11.861 5 1 KKBF O=[N+]([O-])c1cncc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 587121209 XTYBSQPAYYYGEC-UHFFFAOYSA-N 504.226 5.024 5 1 KKBF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587181704 ZYHHPCXGMGCLQI-CYBMUJFWSA-N 620.403 6.284 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c12 587269772 GOAWVQOMJHMQEP-UHFFFAOYSA-N 503.440 6.471 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)nc1-2 587271559 FPYCKIOOHNOLQB-UHFFFAOYSA-N 573.548 5.853 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(CC(=O)c2ccc3c(c2O1)CCCC3)c1cc(OCCCN)ccc1-4 587512211 VREKELRIMMVHIB-YACUFSJGSA-N 700.835 8.428 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(Nc3cccc(C(F)(F)F)c3)c2c1 587619483 GWJAHLBFOIJODC-UHFFFAOYSA-N 582.560 7.315 5 1 KKBF CCOC(=O)c1c(-c2cc(F)c(Cl)nc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620018 OKWWKGYOCUIPQP-UHFFFAOYSA-N 583.381 5.570 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCN3CCC4(CC3)C(=O)NCN4c3ccccc3)c2c1 587620911 JXYOJRRHAKVXBK-UHFFFAOYSA-N 698.777 5.663 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC(=O)O)(c2ccc3ccc4cccc5ccc2c3c45)N1 587827683 MAWAHOWRHHYPFW-HYDGNGQDSA-N 516.410 7.128 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587841337 AEBKILRHZGHNHE-YEBMWUKDSA-N 531.403 5.743 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@H]1N[C@H](C(=O)C(F)(F)F)Cc2ccccc21)c1cccc([N+](=O)[O-])c1 962770993 ULZNCUPCEOTLEN-DHLKQENFSA-N 520.463 5.702 5 1 KKBF CN1CCC(Oc2ccc(-c3cccc(NC(=O)c4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)c3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 1857634201 KMFREGHGUGTDMQ-UHFFFAOYSA-N 656.665 7.313 5 1 KKBF CO[C@@H]1[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](O)[C@H]1O 2356480739 OPGAPMWARLQMJO-HTWGAHQXSA-N 761.053 8.163 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 2356597134 VIOJJXRZEGPFSJ-QTNDTVHCSA-N 618.899 7.924 5 1 KKBF CC[C@H](C)[C@@H](N)C(=O)CC[C@@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)O 2356808045 YJWKFFNNXGHIFB-USVGNRCPSA-N 595.788 7.293 5 1 KKBF C[C@@H](NC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4076005 IBQQMLQSCXETAU-ZGWOSQSPSA-N 502.329 6.010 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4154400 GPJWSYYOUWFOLN-VPUSJEBWSA-N 553.999 5.115 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCNCCC/C=C/c1ccccc1 49808212 NSZYLHFYWHGHBV-XYOKQWHBSA-N 500.599 5.623 5 1 KKBF COc1cccc(N(C[C@H](Cn2c3ccc(Br)cc3c3cc(Br)ccc32)OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 96938483 JLKFICCBWCAKGT-DEOSSOPVSA-N 703.409 7.147 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccc(Cl)cc2)N1 102254577 WLESKPMIWQYVED-QHCPKHFHSA-N 537.985 6.003 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1Cl 103200993 JXYFUPSBJSTBFL-JOCHJYFZSA-N 528.034 5.554 5 1 KKBF COc1ccccc1CNc1nc(N(C)CCN(C)C(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 105112873 CAMUXROHBPHGDR-UHFFFAOYSA-N 602.692 5.093 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(N[C@H]3CCCCNC3=O)c2cc1OC 163921797 LBVRLFOUFCDDGO-LJAQVGFWSA-N 687.842 5.883 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)Nc1ccc(CCc2ccc(NC(=O)CCCCC[N@@+](C)(CC)Cc3ccccc3OC)cc2)cc1)Cc1ccccc1OC 253684557 MMXVQYINUWPOGL-NZUCHVTOSA-P 765.096 9.820 5 1 KKBF Oc1ccc2c3c1O[C@@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 254092418 IBSRUZNQVVJFNR-HYDKGOCISA-N 533.668 5.848 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cc4nc5ccccc5nc4cc3[nH]2)C[C@@H](C)O1 586969275 VGWMHBCHYBEUMU-CALCHBBNSA-N 507.623 5.508 5 1 KKBF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C(F)(F)C1 587133080 WGKYZVPDTVKDLV-HXUWFJFHSA-N 577.540 5.815 5 1 KKBF C[C@@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587557084 LLKYKLUDWDCGQB-SVEHJYQDSA-N 515.493 5.982 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(F)cc3)c2c1 587618190 OGEKMIYOALKEAZ-UHFFFAOYSA-N 537.447 5.274 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587692858 LXXXUZHUAOWZNG-IYJVBRSBSA-N 556.819 6.350 5 1 KKBF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963225520 NSKXYVDXLHQYLN-GJKXJCFRSA-N 720.735 6.010 5 1 KKBF O=C(O)CSc1nc2sccn2c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230154 WMQPBDZXKFDQRM-WIOPSUGQSA-N 717.694 5.444 5 1 KKBF CN(C)c1cc(C(F)(F)F)cnc1[C@@]1(c2ccc([N+](=O)[O-])cc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963451731 WQMWGYOTDCXOPY-QVWWMRLHSA-N 629.595 6.000 5 1 KKBF COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccccc3C=O)c(=O)c3cc([N+](=O)[O-])ccc32)cc1 1772588003 JJTGKBOELXRIEV-UHFFFAOYSA-N 504.542 6.422 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O 2356842501 MVDDWUSHVUIKEM-XFEDHCIASA-N 602.900 8.713 5 1 KKBF COc1cc(-c2onc(C(C)(C)C)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 775857 KOLLSEJEBADTGA-UHFFFAOYSA-N 523.464 5.393 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 3939899 VJWBRTFJRAHSFQ-UHFFFAOYSA-N 689.824 6.428 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCc1ccccc1Br 4214244 BXBBYTDKAGEIFL-XZOQPEGZSA-N 532.391 5.416 5 1 KKBF C[C@H]1CC(=O)C[C@@H]2CC[C@H]3[C@@H]4CC[C@H](OC(=O)c5cccc6c(=O)c7ccccc7[nH]c56)[C@@]4(C)CC[C@@H]3[C@@]12C 5543117 OVYKLSABRZTPLV-XCZNUMTCSA-N 525.689 7.065 5 1 KKBF O=C(O)[C@@H]1CCCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)C1 27879705 JKOOLGQGPGQIPC-OAHLLOKOSA-N 546.468 5.260 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)cc1 40873566 MLEXCHWQAQNKFJ-VWLOTQADSA-N 529.593 5.643 5 1 KKBF O=C1c2cc(Br)ccc2[C@@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126886 FYLXQDKKYXQVKT-SANMLTNESA-N 557.828 5.657 5 1 KKBF O=C(O)[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 95612028 BFYQEYJTDXDDFL-XMGLVOBQSA-N 779.152 6.741 5 1 KKBF O=C(O)COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)[C@H](O)[C@@H]4O)C=C3)cc1 95613521 ILZSHSFSXUSFAS-QGSYYBFSSA-N 830.940 10.314 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)CCC1 100773749 CMOLUFWHADIFGS-IMRFZELKSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC1=C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 102192356 SYNAJGXENWULAN-XLADMQLYSA-N 584.885 9.518 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1Cl 165318231 XQZGZOOZKRXZLK-UHFFFAOYSA-N 830.791 8.640 5 1 KKBF COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 169356899 DUFFMFJEPLNQJS-KXVFYNJYSA-N 732.779 5.874 5 1 KKBF COc1ccc(N2C(=O)[C@H]3c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@H]4CC[C@H](C(C)(C)C)C[C@H]4[C@H]3C2=O)cc1 195454194 DGKFVZWKJNAMFW-NLIAVSHPSA-N 501.583 5.918 5 1 KKBF OC/C=C1\C[N@+]2([C@@H]3C=CCCC3)CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@+]8([C@@H]8C=CCCC8)C/C7=C/CO)c7ccccc7N(C=C([C@H]1C[C@H]32)[C@@H]54)[C@H]69 253696903 AETUVHCIHINIFK-HXEJWOJNSA-N 747.040 7.321 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)c1=O)c(CC)c5C)C([C@H](C)OC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC 253697140 PREBQGLCEANOBJ-LNBJVWSJSA-N 693.889 7.993 5 1 KKBF COCCOCCOC[C@@H]1[C@]23C4=C5C6=C7[C@@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c(c6c6c%16c%15c%15c%17c-%16c%16c%18c%19c(c4c4c%20c%19c%19c%21c-%20c(c%11c%11c%21c%20c%21c%19c%18c%17c%21c%17c%15c%14c%14c9c%12c%11c%20c%14%17)[C@@H]%10[C@@H]42)[C@@H]%16[C@H]56)[C@@H]%138)[C@]73C[N+]1(C)C 299811764 PPWDJZIJJBUFKQ-MOMXHRMOSA-N 930.998 14.445 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cc1 586953882 RBHCFWZBGSCPDS-SEYXRHQNSA-N 787.807 6.143 5 1 KKBF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C[C@@H](C)O1 586969645 YJJBSPDOGPKXLJ-RTBURBONSA-N 659.724 6.694 5 1 KKBF O=C(N[C@@H](Cc1nc2c3ccccc3c3ccccc3c2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587166796 JFLACCJUZGITHU-UMSFTDKQSA-N 577.659 8.831 5 1 KKBF O=C1C[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)Oc2c1ccc1c2CCCC1 587510244 AAPPJXMEIZXADY-MGBGTMOVSA-N 564.642 5.160 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=S)Nc3cccc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587664834 FOUGTMCSRACOEM-UHFFFAOYSA-N 545.665 6.329 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1 587705233 XXYGADZFENYHHC-FNODVLLQSA-N 530.781 6.304 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/C=C2/N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587707286 STGZXLMVFIIPMK-NVBJGCNWSA-N 554.382 6.656 5 1 KKBF O=[N+]([O-])c1cc([N+](=O)[O-])c2cc1Oc1cc(cc(OS(=O)(=O)c3cccc4cccnc34)c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(cc(OS(=O)(=O)c3cccc4cccnc34)c1)O2 653764371 QSOQAENKWVDOHT-UHFFFAOYSA-N 962.796 9.434 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2c[nH]c3c([N+](=O)[O-])cccc23)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962711987 MYKWDFRXHZHUIZ-VBTAUBHQSA-N 651.670 6.282 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(Cc1ccccc1[N+](=O)[O-])C1CC1 962983222 CFPRXSBDFWSMEC-SSEXGKCCSA-N 549.023 5.771 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NC[C@H]2CCN(CCc3ccc(C)c(C(F)(F)F)c3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 1857605196 RTCZVHYWRCMTFJ-DFHRPNOPSA-N 600.638 5.011 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=C1C=C(CC[C@H]2C(C)=C[C@H](O)CC2(C)C)C(=O)O1 2356566637 OIYDWWVQMPRJQY-YSJNHPSYSA-N 598.868 9.492 5 1 KKBF O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2ccc(Br)cc2Br)cc1NN1CCCCC1 38148308 LJWQKLTXLHRTGI-UHFFFAOYSA-N 516.146 5.633 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154494 DWHIHAYISNOIME-UPVQGACJSA-N 563.916 5.954 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 29314831 BKJASAVKMLVXAX-YGUKWBMBSA-N 600.631 6.246 5 1 KKBF CCCC/C=C\CCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(C)=O 33822403 ZOFBAJKPGIIQFN-RASRKNKNSA-O 522.684 6.032 5 1 KKBF O=C(c1ccncc1)N1CCN(c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc4c(ccc5ccccc54)c3)cc2)CC1 72119849 AZOIDPNEOWUHEN-UHFFFAOYSA-N 577.610 7.222 5 1 KKBF O=C(CNc1ccc2c(=S)c3ccccc3[nH]c2c1)Nc1ccccc1-c1ccccc1NC(=O)CNc1ccc2c(=S)c3ccccc3[nH]c2c1 84651822 DXDDVYZEVDLWNO-UHFFFAOYSA-N 716.892 10.183 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 100772042 VIOJJXRZEGPFSJ-IYJLODTCSA-N 618.899 7.924 5 1 KKBF endogenous,in-man O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1CCCN1C(=O)NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1 101513489 DVYBRPLQGQOYSM-SKVJQKLOSA-N 545.615 5.195 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@@H](O)C1 104367178 LMIFPRVTIOZTJN-OPFWKIGGSA-N 584.885 9.759 5 1 KKBF in-man O=C(NCc1ccc2c(c1)OCO2)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105163848 DKPMVUBMPQZCSL-UHFFFAOYSA-N 551.481 5.341 5 1 KKBF CN1[C@H]2CCC[C@@H]1C[C@@H](NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 150594985 SDFVJNYZXNDMQD-PBROBROCSA-N 744.874 6.440 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NCCCOC(C)C)c2cc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endogenous,in-man C1=C[C@@H]([N@+]23CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N@+]9([C@H]%10C=CCCC%10)CC[C@@]%10%11c%12ccccc%12N([C@@H]%12OCC=C(C2)[C@H](C[C@H]43)[C@H]%12[C@@H]65)[C@@H]%10[C@H]7[C@@H]8C[C@H]%119)CCC1 299809780 WKNHOABWGWDQEH-AABVICJTSA-N 747.040 7.514 5 1 KKBF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587054411 KJLDBSCSMQLMLR-QGZVFWFLSA-N 653.474 9.084 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059225 VFPANEBYSBXZDQ-ISKFKSNPSA-N 600.300 7.812 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059227 VFPANEBYSBXZDQ-UPVQGACJSA-N 600.300 7.812 5 1 KKBF Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(Cc4nc5cc([N+](=O)[O-])c(Cl)cc5[nH]4)c3n2)cnn1C 587129928 ORNSJKHDZIFPLC-UHFFFAOYSA-N 512.908 5.441 5 1 KKBF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587196638 WUXWPTKLOWNYKG-INIZCTEOSA-N 519.557 6.063 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)(C)C 587206673 XSPPSBSXAQDPLI-AREMUKBSSA-N 571.630 6.327 5 1 KKBF CCN(C(=O)c1c(C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12)c1ccccc1C 587621580 WDNKMOJKOFPMMH-UHFFFAOYSA-N 522.583 5.169 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587846756 RLUOZIUZYAQTDD-OZAJXLCCSA-N 533.419 6.288 5 1 KKBF CC(=O)Oc1cccc([C@]2(c3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963216559 BWKSOOOXGOUTNH-AJCPBJRWSA-N 750.116 7.340 5 1 KKBF C[C@]1(c2cccc(OCCOc3ccc(OCc4ccccc4)cc3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227738 DVENFUNEPAVRIU-VONAPMJUSA-N 837.838 8.769 5 1 KKBF O=[N+]([O-])c1ccc(SC2CCCCC2)c([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963831733 HVEPETYTAFVQCK-GDLZYMKVSA-N 513.663 7.315 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1857600768 STBAMGQOJKDTGE-DRSVJKCWSA-N 722.920 9.454 5 1 KKBF CCC=CCC=CCC=CCCC(=O)O[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=C[C@@H](O)CC2(C)C)C(C)(C)C1 2356366113 AIKZGXVWTMBRDR-WDUIFATLSA-N 759.172 14.593 5 1 KKBF C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CO)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 38154160 HBMHROCTIMYSQJ-UHFFFAOYSA-N 566.658 6.353 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560124 TYRTWVKQVGNGSZ-RGBTVBCDSA-O 835.181 13.021 5 1 KKBF endogenous,in-man Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 95540267 ZTSGFIVHGSJVSQ-MHZLTWQESA-N 762.825 5.203 5 1 KKBF Cc1nc2c(Br)cc(Br)cc2c(=O)n1-c1ccc(C(=O)N2N=C(c3ccccc3)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 98083637 FRBDYKYVQDYCFV-MUUNZHRXSA-N 687.348 7.119 5 1 KKBF COc1cc2c(cc1OC)CN(CCCOc1ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc1)CC2 102331983 ZOTIYZJFSIBQJB-UHFFFAOYSA-N 563.654 5.778 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(C)=C4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O 155248750 ZDOIEGHZCIVBFD-UHFFFAOYSA-N 698.729 5.876 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2cccc(OC)c2OC)cc1OCc1ccccc1 164097785 QYTSNLIYLYAQLF-UHFFFAOYSA-N 653.644 6.223 5 1 KKBF CCO[C@@H](C)C1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5[C@@H](C)OCC)c(C)c4CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c3C 169371536 BWYCLZGTNSUEGR-AJQTZOPKSA-N 795.086 6.864 5 1 KKBF COC(=O)[C@@H](c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2)[C@@H](C[N+](=O)[O-])c1ccc(OC)c(OC)c1 587097843 KYNKAKVFVHJGFJ-WXVAWEFUSA-N 526.545 5.089 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2c3ccccc3c3ccccc3c2[nH]1 587258102 WHXRVVLJEGLWPJ-QQJLFOBASA-N 878.073 7.859 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587262635 HGEALCJHQAGHMW-HNNXBMFYSA-N 529.509 5.548 5 1 KKBF O=C(c1cccc(Br)c1)c1c(-c2cccc(Br)c2)[nH]c2cccc([N+](=O)[O-])c12 587643936 KTZWBJGORMNPSH-UHFFFAOYSA-N 500.146 6.499 5 1 KKBF O=C(O)c1cc(NC(=S)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587660890 IVAQHYAVVIRLRH-UHFFFAOYSA-N 629.625 6.730 5 1 KKBF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587935345 IIQBXLXDLANTJY-MHTXLSKPSA-N 536.540 5.691 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682246 VVGFULRLHSLLBY-GDLZYMKVSA-N 610.560 7.137 5 1 KKBF Cc1c([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 962955954 MNMCTPOSZWBPKW-XMMPIXPASA-N 539.510 5.740 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]13CC=C[C@@H]4[C@@H]5[C@H](CC[C@@H]6[C@@H]5CN5C[C@H](C)CC[C@@H]5[C@]6(C)O)[C@H](C[C@H](O)[C@@H]1C[C@H]2O)[C@H]43 2356859805 TYQQBWWGLYFQQG-IMDYFEHTSA-N 770.155 10.378 5 1 KKBF O=C1CS[C@@]2(CC(/C=C/c3ccccc3[N+](=O)[O-])=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1 6009747 MVHPNXHEMLKYEB-JYSHFMIGSA-N 593.668 5.165 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCCNCCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27520014 GTQOZUHSYIQXGH-UHFFFAOYSA-N 605.694 6.952 5 1 KKBF CN(CCCNC(=O)c1cccc2nc3ccc(Cl)cc3nc12)CCCNC(=O)c1cccc2nc3ccc(Cl)cc3nc12 28766113 HRMKUQMCKBKIBX-UHFFFAOYSA-N 626.548 6.058 5 1 KKBF CC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)ccnc12 49881785 XGHQPKNZBWCFEN-UHFFFAOYSA-N 524.455 6.473 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCCC(C)C 58638795 NHKJSVKSSGKUCH-XILUKMICSA-N 540.920 13.242 5 1 KKBF O=[N+]([O-])c1ccc(-c2nnc(-c3ccc4nc(-c5cnc6ccc(Br)cc6c5)c(Nc5ccc(F)cc5)n4c3)o2)cc1 72128882 NKUCWQMSMZJIOW-UHFFFAOYSA-N 622.414 7.820 5 1 KKBF O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5F)CC4)c(=O)c3c(-c3ccccc3)c12 96929811 QWWOOJDKMCPGRW-UHFFFAOYSA-N 635.739 6.979 5 1 KKBF CC(=O)NCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 105198963 LUJFKBJULUKAJZ-UHFFFAOYSA-N 529.409 5.697 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O 169636629 WEELHWARVOLEJX-IJPIELPGSA-N 717.044 9.957 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914419 VYVLSKLPFSBNLJ-RRJLOGCJSA-N 670.851 5.564 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c4)[nH]c3cc21 586926273 MTNYDOXVMNACBZ-UHFFFAOYSA-N 690.042 5.614 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587054000 ICMYNHGURHUHIZ-GDLZYMKVSA-N 618.138 5.294 5 1 KKBF O=c1c(-c2nc3c([N+](=O)[O-])c(Br)ccc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587112719 YKPXANMLSLCQHQ-UHFFFAOYSA-N 561.236 6.148 5 1 KKBF O=C(Nc1ccc(Cc2nc3c4ccccc4c4ccccc4c3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587244476 JLXZPLABKKSDNQ-UHFFFAOYSA-N 545.642 8.821 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccccc3Cl)c(=O)c3ccccc23)cc1OCC 587670225 QKAWPROAUUQTRT-UHFFFAOYSA-N 621.071 6.213 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC(=O)[C@H]2C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1 587715935 YTFWAGLZNXEDEM-HPBGPIGVSA-N 543.311 5.497 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587719629 QESBTNOQYBOEAT-XFNZEKPQSA-N 503.299 5.624 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587722639 ZFYOMYGULWUNSL-RKFFSXRUSA-N 503.299 5.624 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587743731 BJZFGDNNQCASMB-JBEBIEQOSA-N 500.368 5.741 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@@H]2C[N+]2(Cc3ccc(Cl)cc3Cl)CCCC2)c2cc(Cl)ccc21 653817021 VMGAWAGBUUDCJA-PXJZQJOASA-N 568.952 7.254 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@H](c3cc([N+](=O)[O-])ccc3OCc3cccc(F)c3)N12 962667416 NUFXSVNBFBAZBT-NAKRPHOHSA-N 501.514 5.049 5 1 KKBF Cc1ccc2c(c1[N+](=O)[O-])[C@@]1(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc31)c1ccccc1C2=O 962953219 IFWPASBXTSKRRX-HHHXNRCGSA-N 508.496 5.410 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccsc2)(c2ccccc2C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224064 MLBQYURWSRJREV-WHMAPKLYSA-N 731.661 7.841 5 1 KKBF COC(=O)c1cccc(-c2ccccc2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963231836 ZSIQEBNBQSWBCU-UZNNEEJFSA-N 715.671 7.012 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc3c([N+](=O)[O-])ccc(O)c3n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234041 LOLAOYOKASNDSO-YZNIXAGQSA-N 693.581 5.720 5 1 KKBF COc1cc(C)c(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc2c(C)ccc(C)c2C)c(C)c1C 2356786597 AYJYTLZCTMNXDL-UHFFFAOYSA-N 558.850 11.726 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)[C@]6(CC[C@H](CCc7ccc8cc9ccccc9cc8c7)C6)C[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 2356811086 BDWFPHUBEDNLKG-VUGZPRDZSA-N 690.025 9.014 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)N[C@H](C)C(C)C)cc1OCc1ccccc1 2484404 LCCAZYYZWMILCI-GOSISDBHSA-N 550.011 6.932 5 1 KKBF COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c2c1[C@@](C/C=C(\C)C(=O)O)(C(=O)O)OC2(C)C)C(C)(C)[C@@H](C)O4 49888906 AHDPKXPJJKSIRA-QTOFBMCISA-N 606.668 6.194 5 1 KKBF CC(C)(O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1c2ccccc2cc2ccccc12)C(=O)c1ccccc1 71330770 AXXCIFRWHKPHBU-XIFFEERXSA-N 512.653 7.499 5 1 KKBF CC[C@@H]1N=C(C)/C(=C(/O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCN(Cc1ccccc1)Cc1ccc2ccccc2c1 100828612 DWPIULWADWSURU-MTVMLLKUSA-N 636.749 8.293 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccc(Cl)cc2)N1 102274022 SNWLOUZWJOYOIE-QHCPKHFHSA-N 571.884 6.857 5 1 KKBF COC(=O)[C@@H]1CCC(=O)N1c1c2nc(c(-c3cc(OC)c(OC)c(OC)c3)c3ccc([nH]3)c(N3C(=O)CC[C@H]3C(=O)OC)c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc1[nH]4)C=C3)C=C2 150545368 UNFUXGCUPQPXCV-ZPGRZCPFSA-N 924.964 7.378 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(Cl)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571898 HUYKYYSAKGTVLJ-PGUFJCEWSA-N 928.965 9.924 5 1 KKBF O=C(O)c1cc(Cl)c(Cl)cc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 150620355 DAKDSCLJBNGAHL-UHFFFAOYSA-N 904.785 7.694 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H]1OC1(C)C 255202009 CGHSLDCVYVQRJG-YIPWCXBISA-N 552.887 11.839 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1)C(C)C 586920903 NXKMDUVXMRRITP-JNDIAHPOSA-N 680.783 8.194 5 1 KKBF O=C(COc1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1ccccc1F 587153731 BDUHXTMYVZVDNO-UHFFFAOYSA-N 615.573 6.669 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587468927 BXZHVSBLBLRXEP-HKBQPEDESA-N 529.589 7.259 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1cc(C)ccc1[N+](=O)[O-] 587575642 JXNPUVABIFXBRH-UHSQPCAPSA-N 513.502 5.899 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3ccc(Br)cc3)c2c1 587618895 YDMPQODSBJXKHW-UHFFFAOYSA-N 530.400 5.547 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(F)c3)c(C(=O)c3cc(C)ccc3O)c2c1 587619233 CWVOTFOSLBRESK-UHFFFAOYSA-N 575.574 5.937 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(NC(=O)OC(C)(C)C)c2c1 587620370 BIPXEDMYGWRALT-UHFFFAOYSA-N 538.582 5.900 5 1 KKBF CC1(C)CC(=O)C([C@H](c2ccccc2F)[C@H]2C(=O)CC(C)(C)C[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)C1 963219962 UWERUCPDTFZCCD-FFHYKIQUSA-N 861.876 8.167 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(Cl)nc(N3CCCC3)nc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225875 BVLOKHQDZDVJOP-JYFHCDHNSA-N 721.510 6.255 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(c3ccccc3C(=O)[C@@H]2c2nc3ccc(Cl)cc3[nH]2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226580 OPYVJIJSXUKOBV-XIPULUTASA-N 772.126 7.222 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4ccc(OC(F)(F)F)cc4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc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c2ccc([N+](=O)[O-])cc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21 13820093 DDYVQERITORIJH-ZLZBJJAKSA-N 522.715 5.262 5 1 KKBF COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(-c4nc(-c5ccc([N+](=O)[O-])cc5)cs4)cn3)cc1)CC2 95587430 WUZOSEFDNZNOEG-UHFFFAOYSA-N 580.666 7.148 5 1 KKBF CCCCc1nc2ccn(Cc3ccc([N+](=O)[O-])cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 103197390 BVNHPGRWXJWPJF-UHFFFAOYSA-N 560.618 5.393 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104960984 AUUUAJHERQBMOB-QHCPKHFHSA-N 616.643 5.965 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586953364 SVBVKHYADSJIAR-SANMLTNESA-N 662.522 5.792 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3c4ccccc4c4ccccc4c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059177 UQWKFUVFUVFXQC-NDKRRWIDSA-N 576.527 9.448 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2c3cccnc3c3ncccc3c2[nH]1 587200936 RXGIJPQBHHWSTO-HKBQPEDESA-N 656.787 8.276 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2cccc([N+](=O)[O-])c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587258091 WCWFLNXCWOGQPO-TXRMRCDXSA-N 822.950 5.146 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4ccccc4-c4ccc5c6ccc7c8ccccc8c(=O)c8ccc(c9ccc1c4c95)c6c87)[C@@H](C2)C3=O 587446311 BXFZSBRNHWKIBY-BTDRIEDLSA-N 616.672 9.522 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(Cl)c3)c(CC3OCCCO3)c2c1 587618838 WPYJCFHYLJIYEO-UHFFFAOYSA-N 558.012 5.511 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(Sc3nncs3)c2c1 587621520 VFRQMQZEBGQGKL-UHFFFAOYSA-N 557.610 5.694 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc([N+](=O)[O-])c(OC)n3)c(=O)c3ccccc23)c(O)c1 587663610 MORZJAYIGVCRQP-IBGZPJMESA-N 562.627 5.190 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587745114 GINYRCPLLITHGZ-MYUZEXMDSA-N 535.417 5.876 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(COc2ccc(C)cc2[N+](=O)[O-])c1 587863118 RDXIDWPWTZYIHA-UHFFFAOYSA-N 511.456 6.062 5 1 KKBF CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@]1(c3ccc(F)cc3C[C@@H]3CCCN31)c1ccccc1-2 963099920 KCDRAZISMWZOIX-FWUCURJTSA-N 508.597 6.510 5 1 KKBF Cc1cccc([C@]2(CCc3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239295 OZIUKVUZKLAHJK-ROUMXBAISA-N 699.716 7.654 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C 2356656181 RSHHQJWJRSGCDO-UHFFFAOYSA-N 570.946 13.011 5 1 KKBF CCC(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC)[C@@H](O)[C@H](O)[C@H]1O 2356706395 DMMPYMUPUPNYLD-STULAMTKSA-N 805.150 10.767 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@@]13CCC[C@@]4(C[C@H](O)[C@@H]1C[C@@H]2O)[C@@H]1CC[C@@H]2[C@H](CN5C[C@H](C)CC[C@@H]5[C@]2(C)O)[C@H]1C[C@@H]34 2356814610 CJQLJGLXBVOABK-LPAINMFFSA-N 772.171 10.746 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165287 YYQVCMMXPIJVHY-ZOIJLGJPSA-O 548.722 6.324 5 1 KKBF endogenous,in-man Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccccc3)[C@@H](c3ccccc3)C2)cc1 73372271 CHEUPGZLJYVLCW-HHHXNRCGSA-N 540.601 5.696 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@H]1OC1(C)C 85882569 CGHSLDCVYVQRJG-HNGUEOMQSA-N 552.887 11.839 5 1 KKBF endogenous,in-man C/C(S)=c1\c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)O)c1C)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(/c(=C(/C)S)c1C)=C2 100205569 GXXYNWUYVBIHLV-WYCPKLNMSA-N 630.836 2.011 5 1 KKBF in-vitro COc1cccc(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)c1OC 105190951 JLDMYAMKSRBCEC-UHFFFAOYSA-N 537.576 6.354 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2Cl)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298656 BKXPSTDRLRHBDC-KMYPOQQFSA-N 596.039 5.967 5 1 KKBF Brc1ccc(C[N@@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@+]6(Cc7ccc(Br)cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 253680026 XDSPKYGOPLCTEA-CZQOYXLPSA-N 926.838 9.586 5 1 KKBF Cc1ccc(-c2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(C)s2)cc1 587012117 GNOBUAQDZAZTPX-UHFFFAOYSA-N 559.603 7.252 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](O)c3ccccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587059018 LBPDOAFXXVUTQS-SANMLTNESA-N 512.905 5.580 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(-c4ccccc4Cn4nc(C)c([N+](=O)[O-])c4C)[nH]c3cc21 587267829 SBJSWCUPUFSJJI-UHFFFAOYSA-N 685.649 6.418 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587325204 CTPHQZBOKLFNEI-ILBGXUMGSA-N 534.323 5.954 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)c(C(F)(F)F)c3)c(C)c2c1 587620170 RDNJAZNFRDIMOB-UHFFFAOYSA-N 523.464 6.019 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 963135134 DCQPATWGUDWAFF-TZIWHRDSSA-N 595.621 6.698 5 1 KKBF COc1ccc(CNc2ccc([N+](=O)[O-])cc2[C@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963187066 LEPFUKAJWQHWSR-QWOOXDRHSA-N 645.668 7.158 5 1 KKBF Cc1cc(OC(F)(F)F)cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963214684 LZGXAQHLBIQWHJ-XCZPVHLTSA-N 679.560 6.765 5 1 KKBF Cc1cccn2c(=O)c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(N3CCC(Cc4ccccc4)CC3)nc12 963223789 MGQLBWHYERPEND-VQIIKMDRSA-N 836.858 7.334 5 1 KKBF COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)ccc5c(=O)c43)c2)[nH]1)C(C)C 1857561831 VCNQDOJNXLKFHI-KHRUDTEUSA-N 866.923 6.864 5 1 KKBF CCc1cc2c(=O)n(N[C@@H](c3cccc([N+](=O)[O-])c3)P(=O)(OC(C)C)OC(C)C)c(C)nc2s1 1857580334 IFZNESASZGYOFI-HXUWFJFHSA-N 508.537 5.522 5 1 KKBF CC[C@H](C)N1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@](C)(O7)C6=O)CC1 1911574643 LIERTHOGCYDXMI-MOHKHAKWSA-N 941.088 6.575 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](OS(=O)(=O)O)[C@H](O)C1(C)C 2356550762 SULXBRKKQHUZMV-NAQJMGRXSA-N 680.948 8.316 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CCCC1(C)C 2356615839 NBZANZVJRKXVBH-AARKOHAPSA-N 552.887 11.433 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 2356766303 VVFBOZZJPYSOOO-WGZBAJHCSA-N 622.843 6.321 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 2481941 WYHRWBOOEMFEFC-UHFFFAOYSA-N 556.402 6.603 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 36189687 LKNFDSRIORPFMJ-UHTGLIGESA-N 563.661 6.835 5 1 KKBF COC(=O)[C@@]1(O)[C@]2(Oc3cc4c(cc(OC)c5cc(C)c(O)cc54)c(C)c3O2)c2c(cc(OC)c3cc(C)c(O)cc23)[C@@]1(C)O 84757256 SQKDBCWVGPHQAS-PLJDCMBSSA-N 612.631 5.249 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85559216 MWLAPURMHAGVIX-ZGXHMZJUSA-O 805.111 12.016 5 1 KKBF endogenous,in-man CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC 96015649 AGTWPYRVVNKJKX-MWKRKZKXSA-O 867.267 14.249 5 1 KKBF in-vitro,metabolite O=[N+]([O-])c1cc(C(F)(F)F)c(I)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl 98081899 YONFVYUNYGNKPC-UHFFFAOYSA-N 556.544 5.937 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCCc3cccc(F)c3)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105163115 SZFNJEGSJXFXNE-XKEWOQQVSA-N 517.605 5.646 5 1 KKBF COc1ccc(C[N+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N+]6(Cc7ccc(OC)c(OC)c7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1OC 169356294 OFHBGKCIXSZVLN-FNFDWACISA-N 889.150 8.096 5 1 KKBF CC1=CC(C)=[N+]2C1=Cc1c(C)c(CCCCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C)c(C)n1[B-]2(F)F 195430073 FYMRXLJXEQWZRC-UHFFFAOYSA-O 584.518 7.009 5 1 KKBF CCN(CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCCC4)c3cc12 299867264 QAVWMHQPLFWQOV-UHFFFAOYSA-N 512.529 6.889 5 1 KKBF CNC1=C([N+](=O)[O-])[C@@H](c2ccc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2)c2cc([N+](=O)[O-])ccc2O1 473082152 GIFSKDGDEUXYAF-MHZLTWQESA-N 573.009 5.313 5 1 KKBF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5ccc(Br)c([N+](=O)[O-])c5[nH]4)c3c2)cc1 586951290 UAHTZNGUUJXTOG-UHFFFAOYSA-N 584.408 5.354 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042615 ULBXJYATYIYPRG-LBNVMWSVSA-N 549.608 5.791 5 1 KKBF Cc1cc(Cl)ccc1OCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587066106 IIANIMQBGVHEKZ-UHFFFAOYSA-N 554.986 6.818 5 1 KKBF O=C(Nc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587244882 OECGMLKGZGWRSA-UHFFFAOYSA-N 699.719 8.797 5 1 KKBF N[C@@H](CCCNC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587259866 NOLHQFQYRUCJPE-VWLOTQADSA-N 592.608 5.551 5 1 KKBF O=C(c1coc2cc([N+](=O)[O-])ccc12)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12 587280524 YYIDHJCSFBHJIR-DEOSSOPVSA-N 500.532 5.267 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587675774 AXHWKVIXELOBMW-LFVRLGFBSA-N 550.222 6.116 5 1 KKBF CCOc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587749785 FVPNXKHQVXAYOB-SHACYNPGSA-N 533.398 5.103 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](Cc2ncc(C(F)(F)F)cc2Cl)(c2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214031 JRRQVVMCWYCYIJ-WOGQQFDQSA-N 809.537 8.676 5 1 KKBF CCC[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963805345 CIZIODUSGBSTLM-PMERELPUSA-N 562.022 6.058 5 1 KKBF Cc1cccc2c1[C@](c1ccc([N+](=O)[O-])cc1)(c1ncc(C(F)(F)F)cc1N1CCN(C)CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963856244 VJHBOPGZVIMXGH-UTONBFNKSA-N 669.701 5.997 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356706355 CKFPEEHRWANUKZ-YATWDLPUSA-N 655.020 11.491 5 1 KKBF COc1ccc(CN(C)C/C=C/c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26475983 LIRWNIZIPHFWFL-BQYQJAHWSA-N 533.628 6.096 5 1 KKBF Cn1c2ccccc2c2c(=O)n(CCCC(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)c3c(-c4ccccc4)nnn3c21 29055249 WAYPCUPIJUHCKZ-UHFFFAOYSA-N 607.759 6.187 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@H](CSCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29395873 JPEQSZXTYMBFBV-FGZHOGPDSA-N 508.600 6.055 5 1 KKBF Cc1ccc(S(=O)(=O)Cc2nc(Nc3cccc(C(F)(F)F)c3)c3cc([N+](=O)[O-])ccc3n2)cc1 45287546 AKLZENGHRGFEAT-UHFFFAOYSA-N 502.474 5.583 5 1 KKBF Cc1ccc(S(=O)(=O)N2CC[C@@H](CN(Cc3ccc(Cl)cc3)Cc3ccc([N+](=O)[O-])s3)C2)cc1 84690826 SHGXTPISMAVZBP-FQEVSTJZSA-N 520.076 5.331 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560074 WTLVSDIWQGLEAN-MFMUPFOOSA-O 809.143 12.464 5 1 KKBF endogenous,in-man COc1cc2nc(N3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105116472 KDICPWZTPGXJHR-UHFFFAOYSA-N 627.746 5.165 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCc1cccc(OC(F)(F)F)c1)OCc1ccccc1 163553079 TVMOSMQOEIXDDL-AREMUKBSSA-N 685.681 6.128 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(O)c(OC)c(O)c4c(=O)c3c2O)cc1OC 169352646 XGAYLDREIKFQSU-LJQANCHMSA-N 606.580 5.000 5 1 KKBF OC/C=C1/C[N@+]2([C@@H]3C=CCCC3)CC[C@H]3[C@@H]2C[C@@H]1C1=CN2c4ccccc4[C@@]45CC[N@+]6([C@H]7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@@H]56)N(c2ccccc2)[C@@H]13 253632949 JMUQZICSXGDWKN-YPBJOVRPSA-N 749.056 7.782 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1 255237593 MUCOHWBULSBLLZ-WGTZRSILSA-N 731.027 8.536 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c3cc(Br)ccc3n2)c1 587004034 UVPHEDXJTJGBKS-ALCCZGGFSA-N 502.328 6.023 5 1 KKBF CCO[C@H](C)c1nc(C)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)s1 587014869 SBERTJZEDBGBDI-CQSZACIVSA-N 541.585 6.374 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccc(F)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587150596 NGQINYCETHMXND-WAPJZHGLSA-N 510.452 6.294 5 1 KKBF CCCc1nc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)nn1-c1ccccc1F 587155816 IAPPPXYIPIOKCX-UHFFFAOYSA-N 575.556 6.184 5 1 KKBF CCOC(=O)[C@@H](C(=O)c1ccccc1)c1c(-c2ccc(Br)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617436 FSXZVFIGPTVLDS-MUUNZHRXSA-N 692.544 6.845 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587749782 FVPNXKHQVXAYOB-BSEYFRJRSA-N 533.398 5.103 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943012 HWWGVFLRUSKQRQ-IOYAEBLWSA-N 918.848 6.591 5 1 KKBF COc1cc([C@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCC(F)F 962398402 NHMKXNBAPUHTLW-DLFZDVPBSA-N 631.588 5.992 5 1 KKBF Cc1cc([C@]2(c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1F 963021729 RDFZFUYOJBURJU-AKGWNBJDSA-N 584.003 6.621 5 1 KKBF COc1ccc(C(=O)N2CCC3(CC2)CCN(c2nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s2)CC3)cc1 1772624206 YKCDQKAUEFLOBG-UHFFFAOYSA-N 562.570 5.115 5 1 KKBF C[C@@H](c1ccc(Cl)cc1)N1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 1857592931 LOJUEUSOLVANFN-INIZCTEOSA-N 567.033 6.681 5 1 KKBF OCc1nn2c(c1CO)C[C@@H]1c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c3-c3ccccc3)C=C4)[C@H]1C2 1857644550 NCNIAOMKGFRPES-VMPREFPWSA-N 616.725 7.124 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C[C@@H](O)CC1(C)C 2356521702 ISCBDXCFSQTDNI-YQZRGBMXSA-N 570.902 10.483 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)C)=C4C)c([C@H](C)O)c3C)[C@@H]1C 2356831798 JRVXZNVLZRRCDL-JNBVYXHXSA-N 785.086 12.330 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])cc1OC 774662 KJRRLUMUAVIDMD-UHFFFAOYSA-N 546.967 6.041 5 1 KKBF O=C(NCCc1c[nH]c2ccccc12)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 775109 UGUCETUGMAEOGB-UHFFFAOYSA-N 514.469 5.238 5 1 KKBF CC1(C)CC23CC(C)(C)c4cccc(c42)OCc2ccc4ccc5ccc(nc5c4n2)COc2cccc1c23 5582167 YHKRKSBKIASCIZ-UHFFFAOYSA-N 512.653 7.903 5 1 KKBF OCCN(CCO)CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27649099 NAOMRUZXRMIVBL-DNGXXSEMSA-N 576.528 5.758 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393953 FGQOCEAKCJKFRT-PKTZIBPZSA-N 522.627 6.445 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 95539703 NWWHKSSGDQVPGL-KAXMBMTBSA-N 805.076 7.264 5 1 KKBF CCN(CC)CCCCCCOc1cc2oc3cc(OCCCCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 95588670 LEDDYHSGBISKDU-UHFFFAOYSA-N 721.036 10.240 5 1 KKBF CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)/C=C(C)/C=C(C)/C=C\[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C\C=C/[C@@H]2C)cs1 169363347 GCJHMXOEWFRANW-FIRSEEQMSA-N 888.137 10.836 5 1 KKBF O=C(CSc1sc(Cl)nc1-c1ccc(Br)cc1Br)Nc1ccccc1[N+](=O)[O-] 198500073 XKDSLFYYJFTOST-UHFFFAOYSA-N 563.680 6.628 5 1 KKBF CC(/C=C\C=C(/C)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C/C=C/C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255287881 ZVKXPPXCNUMUOR-BSRLRQKDSA-N 600.884 8.718 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 586952857 OPODPKJQWBQRRO-PMERELPUSA-N 640.725 6.218 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057125 NUWJOEYXIZCILM-NEEKEDPPSA-N 578.503 8.238 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3ccc(SC(F)(F)F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587124670 LAUFBVCHCBEPFI-KMKOMSMNSA-N 574.536 7.627 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587375635 NIIJYLZDUJJEQF-PDDLMNHVSA-N 594.064 7.151 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 587545218 OKOVCIVMFDGTQM-OZXSUGGESA-N 508.313 6.513 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Br)c(C)c2c1 587616512 DDVIHYJYXPTZBJ-UHFFFAOYSA-N 516.373 5.623 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587669176 JEKOJSXQGIBSHB-UHFFFAOYSA-N 621.071 6.213 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962656253 ACJUPRHHVHQEJI-IHLOFXLRSA-N 533.625 5.389 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc(CN4CCSCC4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963220683 IHKWHDGOOSVUOU-RKNQDKJLSA-N 844.899 7.486 5 1 KKBF Cc1ccc(C[C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963231018 JQZSMGFOSYUXBP-XPNCQOHCSA-N 685.689 7.264 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(OCc3ccc(F)cc3)c(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237163 NPNDFPLOWCZEOB-VBTAUBHQSA-N 784.547 8.039 5 1 KKBF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1COc1cc(C)ccc1[N+](=O)[O-] 963809380 WPUJTFHFCMXZSC-UUWRZZSWSA-N 635.673 6.346 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@@H]5CCN(CC(F)(F)F)C5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772587499 HKERRJSKGXXZRJ-MGBGTMOVSA-N 921.443 8.822 5 1 KKBF Cc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C4)c(Br)c1 1857541180 SALPNSNYXIDQIT-UHFFFAOYSA-N 560.455 5.161 5 1 KKBF C[C@@H](CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OCc6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)C(=O)NCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 1857638593 OKLWJBHTTIJZLE-MXLMEHHNSA-N 737.986 8.525 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 2356597136 VIOJJXRZEGPFSJ-ZPSMWJPESA-N 618.899 7.924 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4081568 WBLDXZVNYNMCFQ-AHWVRZQESA-N 558.418 5.760 5 1 KKBF Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br 26959662 COZBGFUHIPXOOR-UHFFFAOYSA-N 563.108 8.868 5 1 KKBF O=C(O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1cccc([N+](=O)[O-])c1 87722043 AMYOTDHSBDRSBF-MHZLTWQESA-N 532.637 6.259 5 1 KKBF CN1CCN(c2ccc(Nc3ncc4nc(Nc5cccc([N+](=O)[O-])c5)n(C5CCCC5)c4n3)cc2)CC1 95576372 XUVALDKZKUYGFZ-UHFFFAOYSA-N 513.606 5.089 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1OCc1ccccc1 164100792 CMKCZUHAVZOPOB-UHFFFAOYSA-N 663.561 7.062 5 1 KKBF C1=C2C[N+]3(CC4CC4)CC[C@@]45c6ccccc6N6[C@@H]7OCC=C8C[N+]9(CC%10CC%10)CC[C@]%10%11c%12ccccc%12N([C@@H](OC1)[C@@H]([C@@H]2C[C@H]43)[C@@H]65)[C@@H]%10[C@H]7[C@@H]8C[C@@H]%119 169349659 ZVZHUNXKUZKLQG-CUHWKTRISA-N 694.964 6.116 5 1 KKBF COC(=O)CCc1c(C)c2cc3nc(cc4cc(C)c(cc5nc(cc1[nH]2)[C@H](CCC(=O)OC)C5(C)C)[nH]4)C(C)=C3 238764748 ONTCVQNMUIRXCJ-DEOSSOPVSA-N 554.691 6.612 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 254101123 FWQAOOIYXMZHQQ-JHZDQKDYSA-N 857.024 7.513 5 1 KKBF FC(F)(F)c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 261184511 WZFIEHXKZQVWLZ-RQQDVGJLSA-N 903.024 9.734 5 1 KKBF Cc1onc(-c2nc3cc(Br)c(OCc4ccccc4)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079088 GYVWFHPYYLQGLB-UHFFFAOYSA-N 543.765 5.674 5 1 KKBF Cc1ccc(/C=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1F 587146716 UAMNISLKAJZFDW-WTKPLQERSA-N 506.489 6.463 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Cl)c(Cl)cnc4[nH]3)c-2cc1F 587172873 OGHJFPSSBLTBPI-UHFFFAOYSA-N 750.593 8.698 5 1 KKBF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587201315 KCLNSQOEILYHFQ-UHFFFAOYSA-N 571.630 6.426 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2c3ccccc3c3ccccc3c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257197 BITXUOQCWRIYLA-QQJLFOBASA-N 878.073 7.859 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664006 VGWBGSSHBVHPFT-UHFFFAOYSA-N 544.608 5.803 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)cc1 587865642 FFEKSDDLXVLDNI-UHFFFAOYSA-N 525.483 6.452 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962678946 NAVOWOGCZBNYRS-DIPNUNPCSA-N 688.699 8.719 5 1 KKBF CCn1ccc2ccc([C@@H]3N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)cc21 963008310 BKZBTJBXEIKGHL-SMCANUKXSA-N 512.613 5.898 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](CCc2cccc(Br)c2)(c2ccc(C(F)(F)F)cc2)N1 963022154 OLNBVJGEGQZUHO-UNVMMQEESA-N 696.567 8.492 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@]2(c3ccccc3CC[C@@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963043279 UKWNMLJDOJZQLO-MIPHZUALSA-N 725.119 8.900 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2cccn2-c2ccc([N+](=O)[O-])cc2C)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381404 WQYAOYSRYQEFKG-OIDHKYIRSA-N 629.669 6.838 5 1 KKBF O=C(c1cccc(C(F)(F)F)c1)c1c[nH]c(C(=O)N2CCc3ncccc3[C@H]2c2c([N+](=O)[O-])cccc2C(F)(F)F)c1 963585036 UIABYIWRYYLHFO-DEOSSOPVSA-N 588.464 6.374 5 1 KKBF CO[C@@H]1[C@@H](O[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](OC)[C@H]1O 2356706623 NQTGMGXZDSLKBZ-MZMNCCCESA-N 775.080 8.817 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@@H](O)C1(C)C 2356748449 GYEGVAXVPNDOLO-NVLDWDGTSA-N 584.885 9.518 5 1 KKBF CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCC)=C(CC)N1 26717919 XWUSTWDFKOHGNW-PGUFJCEWSA-N 663.863 6.724 5 1 KKBF COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5cc(SC)ccc5[nH]c34)cc2)cc1OC 49711054 VCSLXQZJQUMVQP-UHFFFAOYSA-N 583.710 6.184 5 1 KKBF C1=Cc2cc3ccc([nH]3)c(-c3c4nc(cc5ccc(cc6nc(cc7ccc3[nH]7)C=C6)[nH]5)C=C4)c3nc(cc4ccc(cc1n2)[nH]4)C=C3 64625108 WFNAZWVAQCIMFH-UHFFFAOYSA-N 618.704 9.292 5 1 KKBF in-vitro CC(=O)N(C1=NN(C(C)=O)[C@H](c2cc3cccc(Cl)c3nc2Cl)S1)c1ccc([N+](=O)[O-])cc1 72109741 QNPSSOOJGVHWIZ-FQEVSTJZSA-N 504.355 5.368 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85558940 QFDYIDGUKXRPKH-VSLGLSMXSA-O 781.089 11.684 5 1 KKBF endogenous,in-man CSCC[C@@H](Nc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1)C(=O)NCCC(c1ccccc1)c1ccccc1 105227536 IJJXNNTXNUBJQM-RUZDIDTESA-N 581.163 7.244 5 1 KKBF COc1cc([C@@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)ccc1Oc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 150580255 PHTNJCXQBYHDDW-UMSFTDKQSA-N 744.725 5.860 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(NC6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165274861 IPABWZBWPZCSEP-UHFFFAOYSA-N 968.593 10.057 5 1 KKBF CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1OC(=O)C(Br)=C1Sc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 169296150 RIUKCSSXNKJEPF-UFNZFVHCSA-N 554.488 6.172 5 1 KKBF CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6cc7ccccc7cc6cc5C[C@]4(C)[C@H]3CC[C@@]21C 206095931 NOKWHLWQUHOSKO-QGNVLJOCSA-N 521.833 10.424 5 1 KKBF CCCCCC[C@H](C)CCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OCCCCCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1 231942850 RUDBJYGESDFYQH-GRAQSMMZSA-O 769.166 12.004 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@]34CC[N@@+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253896709 OTLPHMQIJSTWNB-VJJLQGFSSA-N 961.176 6.669 5 1 KKBF O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cc2)cc1 261184048 WVUXBWHQPQQYQQ-UHFFFAOYSA-N 517.614 7.547 5 1 KKBF CCCOc1ccccc1C[N@@+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@+](C)(CC)Cc1ccccc1OCCC 299811181 LXMBFDTVWSEIPZ-XWQGWOARSA-N 781.224 10.276 5 1 KKBF O=C(O)c1cc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587131504 LDWIMSHZIBUELW-UHFFFAOYSA-N 538.506 6.726 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3cc(OCCC(C)C)c(Br)cc3[nH]2)cc([N+](=O)[O-])c1 587135712 NBPGOTZEAJWUTA-UHFFFAOYSA-N 512.379 7.440 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc([N+](=O)[O-])ccc3N3CCCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587268700 BRQQONBDTQFGET-UHFFFAOYSA-N 562.538 6.020 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 587334939 IQXIVJYVPZOJAY-WVJLBXQCSA-N 731.562 7.786 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(c3ccccc3CC[C@@H]2c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)c1ccc(Cl)cc1 963015583 UONCVCLEHVQWRZ-UQXRSUMOSA-N 626.496 7.508 5 1 KKBF Cc1nc(SC[C@@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc(O)c1C 963213865 IFYUIXXMSAWKBX-WAQHJAAWSA-N 767.748 6.756 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C(C)(C)[C@@H]3CC[C@]12C 1857618844 AJBXWUVKXMPHFK-CYZGCDMVSA-N 790.995 9.895 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C)=CC=CC(C)=CC=C1C(C)=C[C@H](O)CC1(C)C 2356711546 DHHWDJUUTBWANN-ZPGRZCPFSA-N 566.870 10.323 5 1 KKBF COc1cc2c(cc1OCc1ccccc1C(F)(F)F)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2 29126048 YBYOBZUFXLBEMM-UHFFFAOYSA-N 565.504 7.186 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@@H](CSCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29393956 FGQOCEAKCJKFRT-GOTSBHOMSA-N 522.627 6.445 5 1 KKBF COc1ccc([C@H]2[C@H](c3ccccc3)N[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC 64549727 SQZLNIAJCUCCDV-YVYLOCOQSA-N 621.646 5.330 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85561605 PRAHGYJIPXTSPA-OWXGTRINSA-O 853.155 12.681 5 1 KKBF endogenous,in-man COc1cccc(CNC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)c1OC 104961363 WUGFOHOLUKRXBG-JOCHJYFZSA-N 592.699 5.084 5 1 KKBF Cc1c(C(=O)N[C@H]2C[C@@](C)(O)C2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150571927 MIOKLFHSILIHBT-FVBCXMJJSA-N 991.681 9.524 5 1 KKBF CCCCCN(CCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc12 169338955 WRMMKCNFFZOEIS-SANMLTNESA-N 535.364 8.234 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c%19c(c%18%14)c9c%13c%10c6c9c24)C2=C4c6c(c-%16c9c%10c6[C@H]([C@H]5C7=C%10[C@]5(C[N+](C)(C)C[C@@]8%115)[C@H]9[C@@H]%15%12)[C@@]43C1)[C@@H]%17[C@@H]2%20 169346508 SWOPXYYGQCBEHG-SANHBLFISA-N 870.970 13.462 5 1 KKBF C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C 208995101 LCJSUUXDTVNFHO-UHFFFAOYSA-N 605.616 8.237 5 1 KKBF COc1ccc(NC(=O)NS(=O)(=O)c2ccc(N3N=C(c4ccco4)C[C@@H]3c3c4ccccc4cc4ccccc34)cc2)cc1 473123250 UQPNRSLLJIXLGF-JGCGQSQUSA-N 616.699 7.461 5 1 KKBF CCc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587171983 CWUHBXZCQBODDO-UHFFFAOYSA-N 708.769 8.559 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1 587619744 UVPWVBLSBGJQNL-BVAGGSTKSA-N 528.567 6.764 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O 587936174 GHFHZLKTXWSFBR-LRBWJEMJSA-N 886.831 6.143 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1ccc([N+](=O)[O-])cc1)c1ccc(C2OCCO2)s1 961749887 MXANQCNHVLWYKQ-SSEXGKCCSA-N 563.676 6.145 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1C(=O)c1ccc(Cl)cc1 963032682 XIVSMHPTSZFOFZ-DLFZDVPBSA-N 620.876 7.480 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035138 ZYBQDJYXOLHAMK-MPTYDQAPSA-N 739.183 9.174 5 1 KKBF COc1cc2c(cc1OC)[C@](c1ccc(C)cc1)(c1ccc(Cl)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963775061 IKCDVUIBHATGGN-UMSFTDKQSA-N 610.066 6.615 5 1 KKBF Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)sc2-c2ccc(C)cc2)cc1 1857611668 NXEFSPQKVIRTBY-UHFFFAOYSA-N 526.662 6.853 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 29314835 XYYUCGQJZZIOAH-XWJGNLEQSA-N 700.748 7.812 5 1 KKBF O=[N+]([O-])OCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 49889013 JIMZKNCMPCFBFT-UHFFFAOYSA-N 719.801 10.911 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 58504730 IBSRUZNQVVJFNR-ATZICUMMSA-N 533.668 5.848 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)NCc3ccccc3Cl)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164294 QGPOHDDSJHDAFU-UHFFFAOYSA-N 562.026 5.331 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 105176245 UQUZNMVTHDYOEG-NHCUHLMSSA-N 547.656 5.399 5 1 KKBF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccc(F)c([N+](=O)[O-])c2)C1 114100395 NPPMCXRCRKJKTJ-HXUWFJFHSA-N 520.001 5.055 5 1 KKBF CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N+]2(C)[O-])s1 168351712 IJFBNGVHZYYNAH-UBSSXDTCSA-N 541.636 5.272 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 169356563 NBDQOHLXDAXRRA-FWZKSMDTSA-N 929.853 6.477 5 1 KKBF C[C@@H]1O[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 238774280 VQBDRPMWDQGRKJ-BECBZSEZSA-N 569.654 6.612 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)[C@H]1O 255217820 HLVUXUXYJGWECZ-UKGFCQAQSA-N 747.026 7.507 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)CCCC2(C)C 257504532 ONQKWANDXQNLEJ-KZEZMFBRSA-N 584.885 9.999 5 1 KKBF endogenous,in-man Cc1ccc(C)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587173052 SFBLVCOUIZIFFO-UHFFFAOYSA-N 708.769 8.613 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(O)cc4[nH]3)c-2cc1F 587173385 ZJLJFYGJJOGGOG-UHFFFAOYSA-N 696.714 7.702 5 1 KKBF CC(C)(C)OC(=O)N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)[C@H]2CCCO[C@H]2C1(C)C 587238896 HGEVVXCOPLFLFE-ZNUBFMBGSA-N 625.678 6.400 5 1 KKBF CCOC(=O)c1c(-c2cccc(Br)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618773 USJJKECBTKFDGT-UHFFFAOYSA-N 574.409 5.492 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587744049 CKHAKSOCDAYALR-VEUXOOKJSA-N 511.347 5.716 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587839014 FNIXIGWZDMYOKR-SHACYNPGSA-N 565.417 5.205 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(COc2ccccc2[N+](=O)[O-])o1 962995934 PPKILVJNWAHJKP-HKBQPEDESA-N 591.016 6.185 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)NCCc2cc3cccc(OC)c3nc21 963049241 BLJAWTXMRIBKJW-HHHXNRCGSA-N 503.942 5.029 5 1 KKBF Cc1nc(-c2cccnc2)sc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230866 JAJNDQRHFUTJMF-LITSAYRRSA-N 679.667 6.385 5 1 KKBF O=C(O)CCCOc1ccc([N+](=O)[O-])c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963231011 JMRZGEUTYUNOOU-IZEXYCQBSA-N 728.623 5.710 5 1 KKBF CSc1ccccc1CC[C@]1(c2cccc(Cl)c2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242331 YDVDSZTZARGBIA-OUXKMDJLSA-N 800.673 9.374 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963819518 XEBGGCFNVGESON-RRHRGVEJSA-N 687.749 7.750 5 1 KKBF O=C(NCCc1ccccc1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857655273 ZRINQCBHQPISRG-GDLZYMKVSA-N 537.641 6.338 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356740654 ZORQKKBTVVCHRR-BUNOKHKNSA-N 586.901 9.983 5 1 KKBF CN(C)CCNC(=O)c1ccc(NCCN(C)CCNc2ccc(C(=O)NCCN(C)C)c3nc4ccccc4cc23)c2cc3ccccc3nc12 26836189 MKKRFWJUNMWXNX-UHFFFAOYSA-N 699.904 5.128 5 1 KKBF C[C@@](N)(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1)COP(=O)(O)O 28566881 KPWIKEPVWRXDHZ-MUUNZHRXSA-N 607.645 5.892 5 1 KKBF c1ccc2c(c1)nc(NCCCCCCNc1nc3ccccc3c3[nH]c4ccccc4c13)c1c3ccccc3[nH]c21 49756390 GPLCPMYGGFQOED-UHFFFAOYSA-N 548.694 9.136 5 1 KKBF COCCC(CCOC)c1cc2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)cc4C(CCOC)CCOC)C(C)(C)C3 49802598 ALKPRUOMACMYTA-UHFFFAOYSA-N 630.874 7.669 5 1 KKBF O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1 64539687 NOBCQYOXRJUPLB-UHFFFAOYSA-N 552.556 6.610 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 98209364 ISHBHDBCVQRMDY-BXSPIYSNSA-N 715.028 9.733 5 1 KKBF in-vitro C[C@@H]1[C@@H](Nc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105175046 PFONFQPHGUIOPS-FQWSXGTCSA-N 553.585 6.483 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105175925 NJGABHIDIRRRGS-FBESYSLLSA-N 573.694 5.914 5 1 KKBF CN(C)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc(s4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(N(C)C)cc5)c5ccc2s5)C=C4)C=C3)cc1 150586754 NZFROSUJZDYBQA-UHFFFAOYSA-N 895.122 11.416 5 1 KKBF COc1cc2c(c3oc4ccc(F)cc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 169356777 WXXGXGKLPUOTGJ-OSOYGFFNSA-N 720.743 6.005 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 169401693 XJTCBXRWQLLSHG-KPLVRAHFSA-N 580.729 7.159 5 1 KKBF CCc1c(O)c2c(=O)c3c(O)c(C)c(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(C(C)C)c(O)c8c(c1O)c2c(c34)c(c65)c78 238742470 LQJKDHMBVDQHQQ-UHFFFAOYSA-N 592.556 5.870 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 253951878 NZCRJKRKKOLAOJ-KSXCFCRXSA-N 785.891 6.158 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608582 LSLWBJHXNKLVGN-CHGHPAACSA-N 716.654 7.616 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(OCCCN)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCN)cc1C4=O 587744915 DEQSZIAMEMPXIZ-USAKBRNNSA-N 742.689 8.368 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587846758 RLUOZIUZYAQTDD-RZFZLAGVSA-N 533.419 6.288 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1 587860275 PRCLPWXLHFGCEJ-UHFFFAOYSA-N 502.314 5.085 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(OC)c2)ccc1C 653733661 BPTQBIXLWRQVPY-UHFFFAOYSA-N 541.568 5.300 5 1 KKBF O=C(Oc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OC(=O)c3cccc4ccccc34)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)c1cccc2ccccc12 653755999 VIPSRFPZJAZGCP-UHFFFAOYSA-N 888.710 11.547 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933197 AXVXRSYUPGYFSL-PVVXWEPXSA-O 857.187 13.129 5 1 KKBF endogenous,in-man O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2cccc([N+](=O)[O-])c2)N1 963196363 TXFFHHLHWWKPQA-GCJKJVERSA-N 521.835 5.066 5 1 KKBF Cc1ccc(C[C@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963231017 JQZSMGFOSYUXBP-AJCPBJRWSA-N 685.689 7.264 5 1 KKBF CC(C)(C)OC(=O)N1CCN(C[C@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963242223 XQDSTEGLUDYATL-GCBNJDDTSA-N 858.699 7.028 5 1 KKBF COc1ccc(OC)c2c1CC[C@@H](c1ccc([N+](=O)[O-])cc1)[C@]21c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12 963807553 JPAGBCUBOWGUSO-SNFDCCKOSA-N 661.711 6.352 5 1 KKBF CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 1857545109 VBWGLJQFIXFRDJ-PZQKQLSHSA-N 892.213 7.292 5 1 KKBF O=[N+]([O-])c1ccc2nc(Nc3cccc(Br)c3)c(Nc3cccc(Br)c3)nc2c1 1857601969 AGGUGRICYDZXQK-UHFFFAOYSA-N 515.165 6.550 5 1 KKBF Oc1ccc([C@@H]2Oc3cc4c(cc3[C@@H]2c2cc(O)cc(O)c2)cc2c3c(c(O)cc(O)c34)[C@@H](c3ccc(O)cc3)[C@@H]2c2cc(O)cc(O)c2)cc1 2356599017 KIIUAQZEFIVUKI-DODHXRRRSA-N 678.693 8.181 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C=C(C)CCC1(C)C 2356728906 XIEKGGUOYWSPPT-QNGWXLTQSA-N 536.888 12.462 5 1 KKBF CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCO3)cc1 13808562 NAHVCCHBSDTCRC-UHFFFAOYSA-O 527.685 6.312 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccccn3)c21 28525383 HXUWKEDEUOOCEF-UHFFFAOYSA-N 619.748 5.943 5 1 KKBF C[C@](N)(CO)CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc23)cc1 28565090 KYTCRCIBEHENLG-MUUNZHRXSA-N 527.666 5.775 5 1 KKBF COc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 49756207 HVPYAVPPADVNIA-UHFFFAOYSA-N 588.259 6.659 5 1 KKBF CN(C)Cc1ccc(-c2ccc3oc4c(-c5ccccc5)nc(=O)n(-c5ccc([N+](=O)[O-])cc5)c4c3c2)cc1 96906330 KXKINYGMUJSNFZ-UHFFFAOYSA-N 516.557 6.436 5 1 KKBF O=C(N[C@H](COCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104968660 HLDZRDWTVZXIFH-HSZRJFAPSA-N 537.638 5.547 5 1 KKBF COc1c(OCCCCN)cc2oc3cc(OCCCCN)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 148455214 ATPAHISPXYQCQU-UHFFFAOYSA-N 552.712 5.913 5 1 KKBF CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1[C@H](C)[C@@H](O)CCC1(C)C)/C=C/[C@H]1[C@H](C)C(=O)CCC1(C)C 169357159 PTEUXLLYOIVZFO-TWQMQMFGSA-N 570.902 10.627 5 1 KKBF C[C@H]1C=C[C@@H](COC(=O)CCC(=O)O)[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@]513 169363990 GEUSMIQOELNUTK-QMZTZFLXSA-N 920.894 16.586 5 1 KKBF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c6ccccc6c6ccccc6c5[nH]4)c3c2)cc1 586953902 RTKWRUOUXOLLQG-UHFFFAOYSA-N 560.635 6.990 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c(I)cccc4[nH]3)cc2)nc1C(F)(F)F 587119546 XYUDHDNXHOHABM-UHFFFAOYSA-N 513.217 5.006 5 1 KKBF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587169000 PRNPBIYISKGWMS-CQSZACIVSA-N 510.477 6.124 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587261459 BVYPZZRPLCXQPS-OAHLLOKOSA-N 540.370 6.164 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cccc(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3[nH]2)c(C)c1[N+](=O)[O-] 587267434 KPVNXAPFPXLZLS-UHFFFAOYSA-N 552.488 6.410 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(O)c2c1 587619026 YMCSENTZPFEVLL-UHFFFAOYSA-N 508.339 5.565 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)C(F)(F)F)c(C(=O)c3ccc(F)cc3)c2c1 587620173 RFHMKPVOSKSAQM-UHFFFAOYSA-N 587.454 5.910 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(\C)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)C(C)(C)CCC1 587818288 HMJBICQKLCRWFX-JTGDPXGOSA-N 630.730 11.700 5 1 KKBF CC(=O)Nc1ccc([C@@]2(C)NCCc3cc(-c4ccccc4)ccc32)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 962662918 MSHGOOBOCINEDW-KDXMTYKHSA-N 676.720 7.763 5 1 KKBF CCOC(=O)C[C@@]1(Cc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006603 ANKOPFRBBGJMGW-RNAHPLFWSA-N 576.005 5.272 5 1 KKBF Cc1cc([C@@]2(c3ccccc3Br)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963215540 BQIDTHOFSCQKRH-DWEWYUIOSA-N 751.546 7.227 5 1 KKBF O=C(Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OCCCCc2ccccc2)cc1 963231815 ZJGGVIOEFWZPTC-DOEVPBKTSA-N 956.925 8.313 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2nc3cc(Br)ccc3s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240569 QSRBWDDOIANEIZ-RBJSKKJNSA-N 717.510 6.931 5 1 KKBF COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)OC(=O)Oc6ccc(O)cc6)c(c(c1C[C@H](C)OC(=O)c1ccc(O)cc1)c23)c54 2356461223 YKIDYBKDGUBCOP-VQTJNVASSA-N 806.773 6.687 5 1 KKBF O=[N+]([O-])c1ccc(-c2cc(CN3C[C@@H]4CC[C@H](C3)N4Cc3ccnc(-c4ccc([N+](=O)[O-])cc4)c3)ccn2)cc1 28707578 FUTLWZGYIXQWAE-HNRBIFIRSA-N 536.592 5.476 5 1 KKBF CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C(=C(\O)OC)C(C)=N1 28759180 KWEAVTKRDHFTIH-MCHXEUNLSA-N 622.766 6.821 5 1 KKBF Cc1cc(NCCCN2CCCCC2)c2ccc3c(ccc4c(NCCCN5CCCCC5)cc(C)nc43)c2n1 71295016 LGHDDEGBKDPJIX-UHFFFAOYSA-N 538.784 7.129 5 1 KKBF Cc1noc2c1N=C(c1ccc([N+](=O)[O-])cc1)C[C@H](c1cc(Cc3ccc(O)c([C@@H]4CC(c5ccc([N+](=O)[O-])cc5)=Nc5c(C)noc5C4)c3)ccc1O)C2 95549517 FTODSNDNUAGOQP-ISILISOKSA-N 738.757 8.799 5 1 KKBF CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 100853352 KXBXDZYJMQUZDY-ZZXHUEHTSA-N 536.575 5.616 5 1 KKBF c1cc2ccc1sc1ccc(cc1)sc1ccc(cc1)sc1ccc(cc1)sc1ccc(cc1)s2 169396665 KIUNDQKURZOAPY-UHFFFAOYSA-N 540.825 11.696 5 1 KKBF N#CNC(Nc1ccc([N+](=O)[O-])cc1)=[N+]1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1 169717279 VUMYTLOVNOKNAO-UHFFFAOYSA-O 578.878 5.651 5 1 KKBF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4oc(=O)n5c6cccc(F)c6cc5c4n3)cc12 205190335 KKKHKGARLYBVFL-UHFFFAOYSA-N 628.613 5.708 5 1 KKBF COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 230505746 MEDKDHIFSPLBGA-YVBHXKDBSA-N 548.624 5.025 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@H]3[C@@H](OC)C=C[C@H]4[C@H]2C6)cc1OC 253738098 PHTSSJIUGXZGBZ-VXETYNBPSA-N 869.153 8.355 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 253738316 QGWJKCPXMQKGGF-TWWPEEGRSA-O 786.899 5.577 5 1 KKBF CCCCCC[N+](C)(CCCCCC)CCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C 299824955 JFSVLVKMRLTVDR-ZOHVZMGWSA-O 512.843 8.367 5 1 KKBF COc1cc(N[C@@H](C)CCCN=c2nc(-c3ccccc3[N+](=O)[O-])c(C(=O)OC(C)C)c(C)[nH]2)c2ncccc2c1 473113699 KFRMMBFMBDKWLI-IBGZPJMESA-N 558.639 5.597 5 1 KKBF COC(C)(C)C(O)(O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 535384796 YCYFTLOJTFQQOD-FZFXUSNISA-N 600.928 11.078 5 1 KKBF in-vitro CC(C)(C)OC(=O)N1C[C@@H](Oc2cccc(Cl)c2Cl)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1 587056944 QKHGGTJVGVTDAS-WNSKOXEYSA-N 550.446 7.096 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587151411 HWCPNANMHZBBJK-AZUAARDMSA-N 524.479 6.394 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587203260 DQIRQUYVHUOJMQ-LYUSESTFSA-N 785.810 5.867 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)O 587258172 YQFARWYNHYBNBG-TYUKPTCISA-N 822.950 5.146 5 1 KKBF CCc1c([C@H](C)NC(=O)OC(C)(C)C)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620269 ANDNQZABXPQQMJ-AWEZNQCLSA-N 518.592 5.034 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=S)Nc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587666328 RZHGFRITCMCIBD-UHFFFAOYSA-N 545.665 6.329 5 1 KKBF COc1cc(C[C@@]2(Cc3ccc(C)cc3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc([N+](=O)[O-])c1O 587746301 MIGHZBMGOULVCQ-YHAMSUFESA-N 529.406 5.734 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587958195 BRHDYSFXJJPVME-UUQHCRCUSA-N 526.519 9.088 5 1 KKBF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc([N+](=O)[O-])cc3)(c3ncc(C(F)(F)F)cc3Cl)N12 962630311 DWLMHZIJTJIERM-UIOOFZCWSA-N 556.928 5.601 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@]2(c3ccccc3CC[C@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044292 VLKVJYFBVVOIMX-LNSDKDKXSA-N 725.119 8.900 5 1 KKBF CCOc1cc([C@@H]2c3c(ccc(OC)c3OC)CCN2C(=O)C(=O)c2c[nH]c3ccccc23)ccc1Oc1ccc([N+](=O)[O-])cn1 963804787 ACOUQPUQUXCASU-WJOKGBTCSA-N 622.634 6.036 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4cccs4)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857574546 IXSMTQOCFWFYSJ-UHFFFAOYSA-N 510.563 5.138 5 1 KKBF COc1cc(O)c2c(ccc3c(OC)c(O)ccc32)c1-c1c(OC)cc(O)c2c1ccc1c(OC)c(O)ccc12 1857575034 DDWHPHCYLJLNDE-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@H]3C 2356525644 WSSDCOMNIRJABY-NIJFMHBASA-N 843.166 13.416 5 1 KKBF CC(C)=C[C@@H](C)CC=CC(C)=CC=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356669309 WNSZZXFZFSZZEW-BHVANESWSA-N 532.856 12.184 5 1 KKBF COc1cccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 2481683 DFEVFZMVIIMHJY-UHFFFAOYSA-N 542.375 6.213 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NC(C)C)cc1OCc1ccccc1 2484410 FVFQHKQDJFEFEU-UHFFFAOYSA-N 521.957 6.296 5 1 KKBF C[C@@H](C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)N(C)C 27639267 OAASKINNJUWLMI-RGVWWLMMSA-N 516.476 7.032 5 1 KKBF Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(F)cc2)n1C 28897833 GAYJNLSIUGXPOB-UHFFFAOYSA-N 607.633 5.159 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O)CO 87515149 XMXRPRQNVZIVTC-XQHLYSSHSA-N 570.902 11.105 5 1 KKBF in-vitro COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)[C@@H](c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(CC=C(C)C)c(OC)c(O)cc3oc12)[C@H](C(C)(C)O)O4 95538406 TXRIJCKIVJGAAY-OBVMIHPSSA-N 834.915 8.941 5 1 KKBF Cc1onc(-c2c3ccccc3cc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cn(C)cc2C(=O)Nc2cn(C)cc2C(=O)N(CCCN(C)C)CCCN(C)C)n(C)c1 95542972 KVEAMCCFBYYUPR-UHFFFAOYSA-N 839.014 7.074 5 1 KKBF O=C(CSc1ccc([N+](=O)[O-])cc1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccc(C(F)(F)F)cc1 103267749 QFRLBXSOFBGUBQ-HSZRJFAPSA-N 553.518 6.190 5 1 KKBF CC(=O)O[C@@H]1C[C@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 169446808 BGSZAXLLHYERSY-AIQXKTNRSA-N 557.840 5.966 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 254224392 OJIUQUHZHQMTDD-ZRJFKUPHSA-N 562.025 5.720 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C)[C@H](O)[C@H](O)CC1(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1[C@@H](C)[C@H](O)[C@H](O)CC1(C)C 255221629 JRDOTPFGWVUYGC-OSJBWBBJSA-N 604.916 8.361 5 1 KKBF CC1=CCCC(C)(C)/C1=C\C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\[C@@H](C)CCCC1(C)C 255253044 OGTQPJORVWYFHZ-WIYMPTBGSA-N 536.888 12.462 5 1 KKBF COc1cc(C(=O)Nc2nnc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)s2)cc(OC)c1OC 299833646 VJRAQVRWIUGSBX-UHFFFAOYSA-N 553.509 5.092 5 1 KKBF Cc1nc2c(C)ccc3c2c(c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587098954 VAMUPCLBWVLGEU-OFSOJUDTSA-N 554.558 6.521 5 1 KKBF CC(C)COc1cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2cc1Br 587118896 QZAIUUWXPLFOBL-UHFFFAOYSA-N 538.324 6.199 5 1 KKBF Cc1ccnc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc12 587172897 PEJLEBCJJRGYJN-UHFFFAOYSA-N 695.730 7.700 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)c(-c3ccccc3)c2c1 587617612 GQAIMNVJELDHTG-UHFFFAOYSA-N 633.897 7.101 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3O)c(-c3ccc(F)cc3)c2c1 587620819 GVWBQGMXYFYFBL-UHFFFAOYSA-N 612.433 6.827 5 1 KKBF C[C@@]1(c2ccc(Oc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962966794 ADNRWYNNQAFRPN-MWTRTKDXSA-N 543.737 6.488 5 1 KKBF CCCOc1cc([C@H]2c3ccccc3CCN2C(=O)COc2cc(Cl)c(C=O)cc2OCC)cc([N+](=O)[O-])c1O 962983770 DRDFPVZUCXIDFW-NDEPHWFRSA-N 569.010 5.507 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044495 XAVNWWCRQHEFKU-FQLXRVMXSA-N 624.518 7.242 5 1 KKBF O=C(CN1CCC2(CC1)CCN(c1nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s1)CC2)OCc1ccccc1 1772614318 RNRKAVKYWCBUJB-UHFFFAOYSA-N 576.597 5.009 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4079947 UYUMDCOCNJFVIU-VWNXMTODSA-N 579.915 5.572 5 1 KKBF N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCNC(=O)c1ccc2ccc3cccc4ccc1c2c34 29341142 MUHNCTZBOXUHMT-ULZXUJSDSA-N 500.683 6.061 5 1 KKBF CN(C)CCN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O 40972630 HHMPDJRXEXUVDO-UHFFFAOYSA-N 503.562 5.087 5 1 KKBF O=C([C@H]1CCCN(CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 49032623 RYXVUGJQISKIFI-QHCPKHFHSA-N 510.638 5.158 5 1 KKBF COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4 49650008 ABBWCZBJFPOQMK-MPQUPPDSSA-N 743.857 8.641 5 1 KKBF Cc1ccc(C)c(COc2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2N(C)S(C)(=O)=O)c1 82157625 NMHHTSZMZUUEQK-UHFFFAOYSA-N 517.991 5.092 5 1 KKBF O=[N+]([O-])c1ccc(C(c2c[nH]c3ccc(I)cc23)c2c[nH]c3ccc(I)cc23)o1 96910258 VZYCXPCOCKWVDQ-UHFFFAOYSA-N 609.161 6.540 5 1 KKBF O=[N+]([O-])c1cccc2c(NCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc12)CCCC3 103228733 DMTOWVUOHDLGGK-UHFFFAOYSA-N 551.735 8.313 5 1 KKBF C/C(=C\COC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 150564560 KYCNMSJZRALPPU-HVFHCTAQSA-O 815.279 13.999 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714258 USXQLGYBNCFVLQ-ZQWAWDFXSA-N 637.848 9.038 5 1 KKBF COc1ccc(C[C@H]2c3cc(C)c(C)cc3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 238744652 BZNRNBQMLISAFH-PXLJZGITSA-N 635.825 7.530 5 1 KKBF CCC[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@+]6(CCC)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253898286 RZXCKNVSSZPLGB-BJRNYFESSA-N 670.942 6.116 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255208610 DYUUPIKEWLHQGQ-ZCOLBOQQSA-N 584.885 9.615 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057375 PCJWMQORXSWFHC-RPBOFIJWSA-N 521.404 7.050 5 1 KKBF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c(Cl)cc12 587078478 SAMNEEKRJZHQSG-SNVBAGLBSA-N 506.740 6.086 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(F)c(Br)c4[nH]3)c-2cc1F 587172346 GLGMJVVTXFOROC-UHFFFAOYSA-N 777.601 8.898 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Br)c3)c(C)c2c1 587619614 UAVLGLYBWHPNTG-UHFFFAOYSA-N 550.818 6.277 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1 587697523 WKVQMJWJXOENCL-OWJWWREXSA-N 503.799 6.593 5 1 KKBF Cc1ccc(C(C)C)c(Oc2ccc([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748524 VLHILXOWOPYGKL-AKJBCIBTSA-N 513.407 7.344 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825409 DCDLFUNJIIEGDN-YEOUIAPISA-N 670.581 10.550 5 1 KKBF COc1ccc2c(c1OC)[C@](c1cccc3ccccc13)(c1cn(CCCCCF)c3cc([N+](=O)[O-])ccc13)N(C)[C@H](C)C2 962623849 JBEOPOUCLPGNBG-PNBVQZGLSA-N 595.715 8.028 5 1 KKBF COc1cc([C@]2(C)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc([N+](=O)[O-])c1O 963076944 NRMDLXHGJAKRHG-GOOTYSBQSA-N 766.696 7.529 5 1 KKBF CC(=O)N(c1nc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cs1)c1c(C)cccc1C 963218010 FMBFLKFCQAXZPV-DITALETJSA-N 749.758 7.316 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218046 FREUOLUZKQRRKU-UDQRESEESA-N 786.588 7.366 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccccc2C(F)(F)F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227728 DUIWMRJHZJNNRA-VVFBEHOQSA-N 717.531 7.294 5 1 KKBF CCOC(=O)Cn1c(C)cc2c1CCC[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230138 WLIFTRINLMCODE-SDZGCHGRSA-N 710.696 5.722 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](c2cccc(Br)c2)(c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381336 VMCJNDCDQKYAIE-LFGICVIVSA-N 705.561 7.704 5 1 KKBF Brc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1772589233 ACORHKINDKWCEN-UHFFFAOYSA-N 774.520 11.639 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccccc3Cl)c2c1 1857633329 QBCFPBCHAUEIQL-HHHXNRCGSA-N 526.489 6.592 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C=CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)CCC1(C)C 2356706775 SQSSCRYMQXZJHL-LHEWISCISA-N 550.871 11.353 5 1 KKBF CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)C[C@@H]2C(C)C)cn1 2356852381 DCEYEMWSENLWRE-AWRGLXIESA-N 504.591 5.507 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)[C@H](C)[C@@H]6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)O)[C@H]3C 2356874342 YVHBQBUDTDFZNL-PQFSFOONSA-N 594.712 7.077 5 1 KKBF CN(C)c1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1 26577308 LJRYMIQLJOWZPO-XIFFEERXSA-N 596.732 6.283 5 1 KKBF COc1cccc2c1c(-c1c3c4c(cc5c(c4c4cccc(OC)c14)OCO5)CCN3)c1c3c(cc4c(c32)OCO4)CCN1 42802894 OJNKDUUHVWZPHM-UHFFFAOYSA-N 584.628 7.377 5 1 KKBF biogenic,in-vitro CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85562915 PBOFNKQPANYJAL-WORUQFRDSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 85965448 DJOWTWWHMWQATC-OLNQLLSYSA-N 602.900 8.713 5 1 KKBF in-man O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)S[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103217108 USSRBDXCPGTNPH-LRUGRNCASA-N 542.016 6.875 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961391 KUJVYXDEXDOMND-JOCHJYFZSA-N 616.643 5.965 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N[C@@H]2C[C@@H]3C[C@@H]([C@@H]2C)C3(C)C)nc1-c1ccc([N+](=O)[O-])cc1 105177029 KBWPAOBRVNLBRH-FBESYSLLSA-N 513.642 6.197 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255258915 PGYAYSRVSAJXTE-CPYRFCTCSA-N 600.884 8.718 5 1 KKBF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586918016 VRHUTWUGZSJEKA-IANOAQMISA-N 560.562 6.061 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(-c4ccsc4)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587026796 IXODUIKGCUQYLG-UHFFFAOYSA-N 530.561 7.240 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587036990 COJUGSKOQOUCPO-UHFFFAOYSA-N 504.540 7.511 5 1 KKBF O=C(O)c1cc2nc(-c3cccn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3=O)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587110582 BLKJPOFFBWVLSM-UHFFFAOYSA-N 691.540 7.760 5 1 KKBF O=C(N[C@@]1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236610 MONJFAUOZHSPDM-LHEWISCISA-N 587.683 7.778 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1c(C)c(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n3ccccc13)CC2=O 587460501 NHKUXGJKIINLCP-XMMPIXPASA-N 518.953 6.405 5 1 KKBF CNc1ccc([C@@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587744729 FJLQYXKLRVBLOS-RZFZLAGVSA-N 514.351 5.062 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587747982 RCGJBGLELCASRM-BZQUYTCOSA-N 529.362 5.174 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1 587748858 WUQIWVXSXVQNJM-NPMABZOXSA-N 515.335 5.699 5 1 KKBF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587787330 USYUURVFCSXKNN-QPPBQGQZSA-N 546.535 5.788 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@H]3O[C@H](COC(=O)CCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069882 WTLSTVUGHKXZSW-KBCXMBAWSA-N 841.227 12.168 5 1 KKBF in-vitro CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 962983834 DYAMIKAMGJSPHB-NOLSVFIGSA-N 649.502 7.673 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(CCCCCCCCCC[C@@H]2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963087700 BDSRLRNFPBAMGB-UZGNFBRWSA-N 616.802 8.745 5 1 KKBF COCCCN1C(=O)[C@@]2(c3cc(Br)ccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963236661 MSNABAKBUVKLLD-RHBXAEEVSA-N 773.549 5.858 5 1 KKBF Cc1cc(Oc2ccc([C@]3(C)c4cccc(Br)c4CCN3C)cc2[N+](=O)[O-])ccc1Cl 963281626 TXVCXPADYYBVHY-XMMPIXPASA-N 501.808 6.863 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21c2cccc3c2N(CCC3)C(=O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 963863583 ZSSJRSRDOWCJRB-RKBFCLKKSA-N 640.693 5.331 5 1 KKBF COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 1857572964 NFSDELQGILHRPY-UHFFFAOYSA-N 558.598 6.546 5 1 KKBF C[C@H]1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21 1857637418 YEZAUTQLDFTNCN-VIFPVBQESA-N 530.436 5.652 5 1 KKBF COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c(C[C@@H](C)OC(=O)c6ccc(O)cc6)c(c(c1C[C@H](C)OC(=O)Oc1ccc(O)cc1)c23)c54 2356461222 YKIDYBKDGUBCOP-UXHICEINSA-N 806.773 6.687 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C([C@@H]3OC=C4C(C)(C)C[C@H](O)C[C@]43C)C(=O)O2)[C@](C)(O)C1 2356533483 HHSNYXFHLZMNEQ-FGYYJZPASA-N 630.822 7.413 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cc(OC)cc(OC)c1 771494 GPJWSYYOUWFOLN-AHKZPQOWSA-N 553.999 5.115 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27326975 TUBBFDZWFNUZLH-PZFYLCKJSA-N 615.646 5.815 5 1 KKBF CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C 29242594 PNEUFCKBRGHZHK-DEOSSOPVSA-N 687.745 5.004 5 1 KKBF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1 82148330 VVCSUPMVIXQOSV-KSFYIVLOSA-N 513.520 5.991 5 1 KKBF CCCOCCCNc1ncc(-c2ncc(-c3ccc(OC)cc3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174071 WFYUKDGPBRZGMN-UHFFFAOYSA-N 505.600 6.080 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2cccc([N+](=O)[O-])c2)C1 82214817 YPLVDIFZADRHSB-PMACEKPBSA-N 503.603 5.366 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 95539702 NWWHKSSGDQVPGL-UXJYFAMRSA-N 805.076 7.264 5 1 KKBF COc1ccc2c(c1)c1c3ccc(NCCN4CCC(C5CCN(CCNc6ccc7c(ccc8c7c7cc(OC)ccc7n8C)c6)CC5)CC4)cc3ccc1n2C 95539915 YRLYPPWLQZZZPM-UHFFFAOYSA-N 773.038 10.248 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 102192461 PWAYOKPSDOKFKY-GFAZMTELSA-N 582.822 6.728 5 1 KKBF COc1cc(CO[C@@H]2CC[C@]3(C)[C@H]4C[C@H](O)[C@@]5(C)[C@@H](CC[C@@H]5[C@H](C)CCC(=O)O)[C@@H]4[C@H](O)C[C@@H]3C2)c([N+](=O)[O-])cc1OC 139131902 QFZFNKJOXGSXTB-DMZNFOAQSA-N 603.753 5.599 5 1 KKBF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(Cl)cc3)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299974 VAWOSJDTOWTKRO-OTUYAIOISA-N 730.308 8.019 5 1 KKBF C[N@+]1(CCOCCOCCN)C[C@]23C4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c2c%22c2c%22c%25c%26c(c5c(c6%10)c5c%11c6c%13c(c%14%18)c%10c%19c(c%212)c%25c%10c6c%265)[C@@]%223C1)[C@@H]4[C@@H]7c1c-%24c(c-%16c(c1-8)[C@@H]%15[C@H]9%12)[C@@H]%23[C@@H]%17%20 253908066 XKPFFAYLCHGNMK-NWBBFVTLSA-N 915.987 12.541 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 255273045 VIOJJXRZEGPFSJ-YRCCPERLSA-N 618.899 7.924 5 1 KKBF CC(=O)c1cc([C@]2(C(Cl)(Cl)Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]c1[N+](=O)[O-] 587678439 CFZRDJHUTKYHLO-VGDKGRGNSA-N 513.578 5.175 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2cccc([N+](=O)[O-])c2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963083198 VNUWUXJSRNVTGP-VHFKIGOXSA-N 785.540 8.403 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C(=O)c2ccc(Br)cc2)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231695 YLVTYZOMCQQODD-VHRGECNRSA-N 843.437 8.121 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCN(C)CCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857604092 WIXKNSHACDMINM-ISLYRVAYSA-N 599.724 6.924 5 1 KKBF CC(C)N1CCC(NC(=O)c2cc3cccc([N+](=O)[O-])c3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 3915952 FZIDKOXFABWJKQ-UHFFFAOYSA-N 528.034 5.570 5 1 KKBF Cc1ccc(-c2cc(Cc3ccco3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1 49756206 AEXHJXNUHHOMRY-UHFFFAOYSA-N 576.248 6.475 5 1 KKBF CCC[C@]1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)=C(O)O1 100032341 ONQFXIPBCQAKLA-PWUYWRBVSA-N 581.647 5.756 5 1 KKBF CC(C)(C)c1ccc2cc3c(cc2c1)-c1nc-3nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(S(=O)(=O)O)ccc41)-c1cc(S(=O)(=O)O)ccc1-3)c1cc(S(=O)(=O)O)ccc21 150535055 DYUQBPHGTVSPRI-UHFFFAOYSA-N 860.912 7.060 5 1 KKBF Cc1csc(NC(=O)c2ccccc2)c1C(=O)NN1C2=Nc3ccccc3N[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2S[C@@H]1/C=C/c1ccccc1 169326985 AJWWQCKGFSVCKX-MUKUYSBQSA-N 686.819 8.216 5 1 KKBF C[N+]1(C)C[C@@]23C4=C5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c(c6[C@@]6%25C[N+](C)(C)C[C@]%236[C@H]%21[C@@H]6C%21=C%20[C@@H]%18[C@H]%18C%20=C%21[C@@H]([C@H]4c4c%20c(c-%13c(c42)[C@@H]%12[C@H]9[C@]73C1)[C@H]%18[C@H]%14%17)[C@@H]6[C@@H]5%25)c8c1c%10c(c%11%15)c2c%16c%19c%22c2c%241 169347464 FSDQXCDUDGIUJZ-OUHFCZGISA-N 877.018 11.963 5 1 KKBF COc1ccc(C2=C(c3ccc(OC)cc3)[C@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@H]23)cc1 195301390 BIIYWHLOULXKJD-SUCLOZJKSA-N 662.698 6.801 5 1 KKBF C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NC(=O)NC)cc5)cc4c32)ccc1C 208988700 ISQNGOQQSMUJCK-UHFFFAOYSA-N 503.562 5.390 5 1 KKBF C/C=C1/C[N@+](C)([O-])[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1[C@H]2C(=O)OC 255208833 FCBKMLKKVUOVOU-DQVWLUTQSA-N 720.911 6.502 5 1 KKBF CC(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 255272237 UVCQMCCIAHQDAF-SGAJPGFLSA-N 741.154 12.434 5 1 KKBF CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1 299819541 GCJHMXOEWFRANW-NAONKHRXSA-N 888.137 10.836 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586944465 RRRJAMRWGXRYDP-UHFFFAOYSA-N 637.695 6.094 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c12 587109706 MJZWULZPXCCLEV-UHFFFAOYSA-N 508.378 6.352 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccc(SC(F)(F)F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587124672 LAUFBVCHCBEPFI-XCVCLJGOSA-N 574.536 7.627 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 587265403 TZXAYZZCOZTXPT-UHFFFAOYSA-N 503.368 5.380 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc([N+](=O)[O-])c21 587342908 QJKQJZOLWYXBPM-YWEHKCAJSA-N 526.432 5.195 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587601390 DCWJGLGMIIOCOH-ZUFNAWNRSA-N 668.704 10.433 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)[C@]3(Cl)[C@@]4(Cl)[C@@]5(Cl)C(Cl)(Cl)[C@@]6(Cl)[C@]4(Cl)[C@]2(Cl)[C@@]6(Cl)[C@]53Cl)[nH]c2cc([N+](=O)[O-])ccc12 587645358 RTJFEZMHOTWLNT-JWAUELISSA-N 752.904 6.518 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587745936 IMUXUOURAZFLML-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1 587861518 SNQISFRCDCDYDU-UHFFFAOYSA-N 521.835 6.000 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1 587865115 QYEIVLBIRQQQNV-UHFFFAOYSA-N 519.867 5.463 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C 936069786 GYOAOIUWKMSJGW-PYKDXABXSA-N 713.012 9.347 5 1 KKBF in-vitro CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2c3cccc(F)c3CCN2[C@H]2CCSC2)CC1 962691651 AMGVPPZRQCVECI-RXFWQSSRSA-N 542.677 5.244 5 1 KKBF O=[N+]([O-])c1ccc(N2CCN(CC[C@@]3(c4ccc(Cl)cc4)c4cccc(F)c4CCN3[C@@H]3CCSC3)CC2)cc1 962719166 VINKJUAJOOFAHS-DLFZDVPBSA-N 581.157 6.207 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963185305 BJOXBAXQLAZFTG-WAIKUNEKSA-N 581.887 6.055 5 1 KKBF C[C@@H]1C[C@H]([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OC(C)(C)C 963230819 IOESFHJUQQATEW-ZKELDWHESA-N 702.717 6.546 5 1 KKBF Cc1cc(-c2[nH]c3ccccc3c2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)s1 963239372 QGIXAQVHMYSQQC-ZJJOJAIXSA-N 730.755 8.385 5 1 KKBF Cc1cc2c3c4c(c(O)c5c(=O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@H](C)O[C@H](C)C7)c53)[C@@H](C)O[C@H](C)C4 2356670157 BJBFRXDNHVXGCR-LVQVYYBASA-N 510.586 5.968 5 1 KKBF CC[C@@H](C)c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B@-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc(C(C)C)cc4-2)O1)O3 2356799434 ULGBQQKIAPJCNO-WUBVIYTKSA-N 853.665 10.888 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3[C@@H]4C=CC[C@]56C[C@]7(CC[C@H](CCc8ccc9cc%10ccccc%10cc9c8)C7)[C@H](O)C[C@@H]5[C@H](O)C[C@H]([C@H]46)[C@@]34C=C[C@@]1(CC4)[C@@]2(C)O 2356853752 RIXHLFNYHXSUEB-CLJAXYEHSA-N 738.069 9.490 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4045693 YDRHHCCFYJOOQX-VPUSJEBWSA-N 587.460 5.436 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H](CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@H]34)[C@@]2(C)C[C@@H]1N1CCCCC1 15449328 BGSZAXLLHYERSY-WQPDHHKGSA-N 557.840 5.966 5 1 KKBF CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2c1c1ccccc1c1ccccc21)C(C)(C)CCC3(C)C 27421011 YWXDBEJAAQIVIG-UHFFFAOYSA-N 538.691 9.291 5 1 KKBF COc1ccc(CCN2[C@H]3CC[C@@H]2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)C3)cc1OC 29567653 KQGTYMOGWVSLAQ-SKBVVQJISA-N 561.635 5.124 5 1 KKBF Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nc2c1 45357374 HNNBUHZNGNZMQV-DTQAZKPQSA-N 526.637 7.463 5 1 KKBF COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1 58591631 KOZICTSXHVVSNR-RHPLSQAISA-N 587.669 6.120 5 1 KKBF O=[N+]([O-])c1cccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)c1 66259334 JEMBGEPGIXWINA-COPCDDAFSA-N 511.422 6.805 5 1 KKBF O=C(Nc1cccc(Oc2ccnc3c([N+](=O)[O-])cccc23)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 72173022 QVMQFIDHTLTPSQ-UHFFFAOYSA-N 521.373 7.225 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 82159850 SXLSOWHAWJEZPQ-UHFFFAOYSA-N 509.610 6.066 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 85487593 OFNSUWBAQRCHAV-FBFXJSNGSA-N 584.885 9.759 5 1 KKBF biogenic,in-vitro CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NC/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O[C@]12C 95614672 IRAYNMFSEFYIJR-OTJHZOFDSA-N 772.937 5.058 5 1 KKBF O=C(CCN1CCCCC1)n1c2ccccc2sc2ccc(Cl)cc2n1C(=O)CCN1CCCCC1 139718566 SXNRIIWYGZDKOQ-UHFFFAOYSA-N 527.134 6.468 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(-c6ccc(Cl)cc6)nn(C)c5C(=O)O)c4)CC3)cc2)cc1[N+](=O)[O-] 150571876 UWALYTJAFBTTMI-PGUFJCEWSA-N 895.508 8.666 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2)c(C)c1C 586950422 GXDSOCNOTNWEME-UHFFFAOYSA-N 543.443 6.244 5 1 KKBF CCOc1ccc(/C=C/c2cc(-c3nc4cncc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587002031 IYCDCHLIXLNJLS-XVNBXDOJSA-N 516.355 6.413 5 1 KKBF CC(C)CCOc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1Br 587034022 BQMQVPHEJNVMHV-UHFFFAOYSA-N 569.506 8.086 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3Cc4ccccc4S3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042058 HHDISYSUXQYAOJ-SANMLTNESA-N 506.539 6.234 5 1 KKBF Cc1cc2[nH]c(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)nc2cc1[N+](=O)[O-] 587125037 ZZPBRHCKFMOEFK-KXFIGUGUSA-N 569.337 7.826 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(OC(F)(F)F)c(Cl)cc4[nH]3)c-2cc1F 587172903 PPPIAZRFTKNFCJ-UHFFFAOYSA-N 799.156 9.548 5 1 KKBF O=C(OCc1cc(Cl)cc(Cl)c1)N1CCN(Cc2c(-c3ccc4nc(O)oc4c3)[nH]c3cc([N+](=O)[O-])ccc23)CC1 587644589 GHPSSSUFIOSSTP-UHFFFAOYSA-N 596.427 6.351 5 1 KKBF O=C(O)CC[C@@]1(c2cc3ccccc3c3ccccc23)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092678 WFOUADYSZHRSRE-KDRPCQQKSA-N 667.805 9.405 5 1 KKBF O=C(O)[C@@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@]2(CCCC[C@H]2c2sc([N+](=O)[O-])cc2[N+](=O)[O-])N1 963192050 YAYMWFDZYQLXHY-RBXYMLTMSA-N 519.885 5.389 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(N3CCCCC3)s2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212404 DNOHBDVCGIZHJM-YZNIXAGQSA-N 670.700 6.610 5 1 KKBF CCCCCCNC[C@H](O)COc1cc2oc3cc(OC[C@H](O)CNCCCCCC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 1772570472 KACPPBQZHJLFQZ-JSOSNVBQSA-N 724.980 7.497 5 1 KKBF Cc1oc2cc3c(-c4c(=O)cc(O)c5c(O)c6c(O)c(C)c(C)oc6cc45)c(=O)cc(O)c3c(O)c2c(O)c1C 2356343557 RTJFGJRVPXFHHQ-UHFFFAOYSA-N 542.496 5.340 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(CC4)[C@]2(CC[C@@H]4CC[C@@H]6CCc7cc(O)ccc7[C@]462)[C@H]1O)[C@@]35O 2356365778 RUWKYJADGUXHHL-IXTGQHRRSA-N 854.997 5.152 5 1 KKBF CC(C)CCCCCCCCc1c(O)cc(CCCC(C)C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=Cc1ccc(O)cc1 2356573133 AOZBVYBGGHRXJX-UHFFFAOYSA-N 650.944 11.962 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)CO 2356696458 ZXONBNBMIDUHPG-KXQOOQHDSA-N 598.912 10.340 5 1 KKBF COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1C=C[C@@]1(C)COc2c(ccc3c(=O)c4c(O)cc5c(c4n(C)c23)C=CC(C)(C)O5)O1 2356717706 VULQLTOYHNVASU-KDXMTYKHSA-N 674.706 6.250 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccc3)c21 28524006 PNRGOLOYMDDKGU-UHFFFAOYSA-N 604.733 6.505 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)CCc2ccc(C(F)(F)F)cc2)c(C(=O)c2ccccc2)c1 29330136 GXFQPBWIHYWXCP-HEHNFIMWSA-N 653.613 8.328 5 1 KKBF CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cn[nH]c7)cc6c54)cc3C(F)(F)F)cc2)CC1 72175746 WURCQFRYGOBDOE-UHFFFAOYSA-N 622.651 6.439 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)NCC3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134735 AYDIWHMURSUTJG-UHFFFAOYSA-N 533.629 5.058 5 1 KKBF COc1ccc2cc3[n+](cc2c1OCCN(CCn1cnc([N+](=O)[O-])c1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 96926843 FFLGTMHMLXGHGJ-UHFFFAOYSA-N 629.093 5.427 5 1 KKBF CCc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)[C@]1(C)C5=CC=C(C(=O)OC)[C@H]1C(=O)OC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 253669666 TYACUJIUKCIULA-WHKVSQCWSA-N 780.875 5.811 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253921152 SPVLXLKDUQTNJT-MMJPGJBOSA-N 579.584 5.452 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 257684044 YLUSVJDFTAATNS-IYSYPSQQSA-N 600.884 8.970 5 1 KKBF endogenous,in-man C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 263595522 DQVGVYRSVYCJRR-YLXCZEPWSA-N 871.220 13.503 5 1 KKBF CCN(CC)CCOc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN(CC)CC)c3cc12 299862322 JLWSWBSECAOWNF-UHFFFAOYSA-N 501.502 6.712 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612437 VMQQYNDYJPRPSN-YCCSSRHFSA-N 626.620 8.207 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cn3cc(Cl)c([N+](=O)[O-])n3)c(=O)c3ccccc23)c(O)c1 587663287 YPQPSXZVZDYMTF-UHFFFAOYSA-N 553.019 5.274 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)c(O)c1 587663516 IQCAHFFDZKLTPV-OAQYLSRUSA-N 558.635 6.192 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc(N4CCCCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587664762 IVRBWABHGGHDCC-UHFFFAOYSA-N 541.608 5.202 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc([N+](=O)[O-])ccc2N2CCN(C(=O)OC(C)(C)C)CC2)N1 587748092 SGOCENLLBRJTJT-NPMXOYFQSA-N 549.441 5.177 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21)c1cc(OCCCC(=O)O)ccc1-4 962700189 FXHVONDGPKAMRA-NNXWDSAPSA-N 819.760 8.721 5 1 KKBF O=C1c2ccccc2[C@]2(c3ccc(F)cc3C[C@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963102837 GFBGEDJUGMTJSJ-APYJYERMSA-N 530.559 6.134 5 1 KKBF COc1ccc([C@]2(c3ccsc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212491 FRKLGIMFHLLCJG-ARPOTICCSA-N 693.690 6.831 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2)(c2ccc(Br)cn2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242173 WSTMHBJXDIYDGB-RHBXAEEVSA-N 737.519 6.918 5 1 KKBF CC(=O)c1cc([C@]2(C(Cl)(Cl)Cl)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccccc2)[nH]c1[N+](=O)[O-] 963420591 XJAKNBBZMVOSGF-UQBPGWFLSA-N 589.819 5.372 5 1 KKBF COc1c(OCCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857576639 KOINQBSLUHJYRH-UHFFFAOYSA-N 561.719 7.388 5 1 KKBF COc1c(OCCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4 1857606082 XKVRHFLNEQNLLZ-UHFFFAOYSA-N 547.692 6.998 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@]1(C)C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356407950 QHUMOJKEVAPSCY-VXEPLLOWSA-N 598.912 10.005 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccccc1Br 4214844 UCJTXKREXRTADR-YADHBBJMSA-N 522.827 6.341 5 1 KKBF C[N+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49792794 GSNBFVUNURCXIQ-PPSFMLEKSA-N 586.820 7.221 5 1 KKBF O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(I)cc31)[C@H]2c1ccc([N+](=O)[O-])cc1 95771746 CPIAETAFPVAJNT-OYMLHXOGSA-N 701.473 5.555 5 1 KKBF CCN(CC)C(=O)[C@H]1CCCN1Cc1c(Br)c2ccc(OC)cc2c2cc(OC)c(OC)cc12 103216633 NBKQKDZYDCSVIK-HSZRJFAPSA-N 529.475 5.614 5 1 KKBF CC(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 103246487 ASUZFMUPZQGDNX-UHFFFAOYSA-N 574.594 5.250 5 1 KKBF CNc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165178321 GOLVLPLQBUKXNM-UHFFFAOYSA-N 825.388 8.029 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 169296166 UDEGQRNNGVHRAM-IVXFDIGJSA-N 897.035 5.616 5 1 KKBF C[C@@H]1C=C[C@@H](COC(=O)CCC(=O)O)[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@]513 169363989 GEUSMIQOELNUTK-DIJBENQJSA-N 920.894 16.586 5 1 KKBF CCCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H](C)CCCC 253851797 KVAYGODBHUQGIV-QEJHQWKJSA-N 775.878 5.515 5 1 KKBF CC[N+]1(CC)C[C@@]23C4=C5C6=C7[C@H]8c9c(c%10c%11c%12c9-c9c%13c%14c%15c%16c%17c%18c%14c%14c9c%12c9c%12c%11c%11c%19c%20c%21c%22c%23c%24c%25c%21c%21c(c=%18c%14c9c%21c%20%12)[C@@H]%25[C@@H]%17[C@@]9(C1)C%16=C([C@@H]5[C@@H](C%23=C4[C@H]([C@H]2[C@@H]%10%11)[C@H]%22%19)[C@H]%249)[C@@]61C[N+](C)(C)C[C@@]%151[C@H]%138)[C@H]73 253916560 NGNGGBPHDITQSP-GAEYHWMTSA-N 905.072 12.654 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]2(O)C(C)(C)C[C@H](O)C[C@]2(C)O)C(C)(C)C[C@H](O)C1 255206085 DJOWTWWHMWQATC-SCHCRGGZSA-N 602.900 8.713 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(Br)c(C)c2[nH]1 586949141 RDFIIYAKJLSECM-UHFFFAOYSA-N 501.362 5.318 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(C(F)(F)F)c(Cl)cc2[nH]1 586949540 YARFWRGQLUQZCW-UHFFFAOYSA-N 510.881 5.920 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586952323 IIDMKPUREWOYDH-MHZLTWQESA-N 601.616 5.169 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587118872 QLIHSQUSLKKQGS-SECBINFHSA-N 510.929 6.453 5 1 KKBF COc1c(F)ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1N 587133597 VJQRAQONGXMJQP-UHFFFAOYSA-N 511.465 5.242 5 1 KKBF C[C@@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587265952 HYZGQEBGUKVFCM-QYSRSOONSA-N 611.523 5.195 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1O2 587342716 PHYGQLIIEMKQLV-WXGMZPBLSA-N 590.604 6.246 5 1 KKBF COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587540321 NHBBBTVBZBTXHB-BWKNWUBXSA-N 566.364 5.328 5 1 KKBF CCOC(=O)Cc1[nH]c2cccc([N+](=O)[O-])c2c1[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587645536 BYFNPOGGQLIGIY-XEKAQFCISA-N 565.601 7.160 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccc([N+](=O)[O-])cc32)N1 587754268 XTDOSNJSDUHQKY-RKOGDMNLSA-N 576.463 5.826 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587830273 CJGOLBPZVSEQBO-ZFDOARMVSA-N 702.579 9.961 5 1 KKBF COc1cc(C2(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CC2)ccc1C 587925712 COEDGIXOIQYLJS-UHFFFAOYSA-N 532.552 6.242 5 1 KKBF CCOC(=O)c1[nH]c2c([N+](=O)[O-])cccc2c1[C@H]1c2cc(F)cc3c2C[C@@](C(=O)OCC)(C3)N1C(=O)OC(C)(C)C 962708054 MNSGYKAYISSYRB-FUFSCUOVSA-N 567.570 5.133 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1ccc(Oc3ccc(Cl)c(C)c3)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963133255 AHTQIAPWAVEOQP-YTTGMZPUSA-N 588.060 6.910 5 1 KKBF COc1cccc([C@@]2(c3c[nH]c(C(=O)NCCCN(C)C)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963211270 BOWJTTJAKJUGIP-OFGIETDASA-N 804.813 5.779 5 1 KKBF COc1ccccc1/C=C\[C@@]1(c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213925 JCBCTEYAYMNHQX-NQZJFHBLSA-N 713.699 7.435 5 1 KKBF C[C@H](Oc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl)C(=O)O 963227555 COEIGQPQMWGQDD-LXVOWQLBSA-N 704.044 6.064 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)[C@@H]([C@H]3CC[C@H](c4ccc(Cl)cc4)CC3)C(=O)c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241503 VBQXAQOTZMFXOJ-ODMVWGAVSA-N 842.257 8.722 5 1 KKBF COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OCC(=O)c1ccc(C(F)(F)F)cc1 1857537718 WDEDYEKPOMJCAU-UHFFFAOYSA-N 532.494 6.008 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356855012 QYHGKEOUVBHUAA-MPCGXURCSA-N 785.086 12.338 5 1 KKBF C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 3979255 ONWYQSQVAOAHJT-UHFFFAOYSA-O 605.435 7.535 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4207300 BVFLYXKEKYYIMP-VWNXMTODSA-N 574.815 5.436 5 1 KKBF COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2c1=O 27893460 UDQCXEYRHMOALB-UHFFFAOYSA-N 537.524 6.313 5 1 KKBF O=C(CCCNCc1ccc([N+](=O)[O-])cc1)N1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 58651342 UTEWLKNOTSCUIW-NDEPHWFRSA-N 507.034 5.052 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 59745702 YTZIWAULTIDEEY-JLGWONFISA-N 540.920 13.386 5 1 KKBF Cc1oc(-c2cnc(NCc3ccc(OC(F)(F)F)cc3)nc2-c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 105191039 RIFFHUDAIOTFME-UHFFFAOYSA-N 547.493 7.193 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169331207 FILPLMRNGCCANH-ZQFCZRSSSA-N 798.886 6.258 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 195838810 CQIKWXUXPNUNDV-SHGMIQSRSA-N 871.220 13.964 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(OC)cc54)c2C)O[C@@H]31 214974645 BTWUONYKONENGB-UNVMMQEESA-N 608.687 7.518 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCCCCCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253638236 OAFBIZYJUXENKR-RGJSPREFSA-N 821.109 8.680 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 253667085 KMSFONJYUATCJB-UZSUJSDFSA-N 873.192 13.026 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)C(=O)O 587256608 JXDKTDXVLKCFOV-DHMWWSMLSA-N 857.395 5.799 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c12 587268875 CEMZHAIAYZADBI-UHFFFAOYSA-N 511.395 5.129 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2[nH]c(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)nc12 587271489 CVPVYELYDVDSGL-UHFFFAOYSA-N 518.451 7.202 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cccc(Br)c3)c2c1 587618889 YBAXZYFBQZNPRJ-UHFFFAOYSA-N 559.398 5.209 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3ccnc4ccccc34)c2c1 587620042 PMMSDLSOKXAMLI-UHFFFAOYSA-N 618.593 7.787 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc2c1oc(=O)c1ccccc12 587836541 ACBYKHGPODHMSQ-NJNLUCQBSA-N 510.403 6.373 5 1 KKBF COc1cc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 962931354 BDOUKVVGOKIUOZ-LUMSXSJSSA-N 723.112 5.073 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(O)[nH]c3cccc(Cl)c23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215867 NPKWHKFCQWTQMW-RBJSKKJNSA-N 671.018 6.399 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cccc(CN3CCCC3)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222518 KTUMSNDMVGZYRA-XDFJSJKPSA-N 664.671 6.154 5 1 KKBF COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC)c(OC)c1Oc1cc3cc4c5c(cc(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2 2356583482 VGZPFOJMIVQNHK-GDLZYMKVSA-N 694.825 7.610 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C 2356629431 DKHPMPVMENETGL-YDAXCOIMSA-N 552.887 11.599 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 2356817269 DJEFCAOKPOZPIP-XTQVGHSUSA-N 594.756 7.467 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O 2356842498 MVDDWUSHVUIKEM-JNYDDLKDSA-N 602.900 8.713 5 1 KKBF O=C(N[C@H](Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)C(=O)O)c1c(Cl)cccc1Cl 14963466 XUNCUUFWEVOJJT-HXUWFJFHSA-N 544.778 6.196 5 1 KKBF Cc1cc([N+](=O)[O-])ccc1NC(=O)N[C@@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1 26820377 HBAZYEVCASKUKH-XIFFEERXSA-N 580.689 5.847 5 1 KKBF O[C@H](COc1ccc(C(c2ccc(OC[C@@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1)CN1CCCCC1 28529594 ZLFYLYMXBQDSTJ-ZPGRZCPFSA-N 658.883 7.624 5 1 KKBF O=[N+]([O-])c1cc2c(OCC[C@H]3CCCCN3)c(-c3cccc(Br)c3)c(O)nc2cc1Cl 29415990 UGPJZBWGCKHFDJ-OAHLLOKOSA-N 506.784 5.843 5 1 KKBF CCc1c2[n+](cc3c(OCc4cccc([N+](=O)[O-])c4C)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 40901010 LDFKDTKENZTHNH-UHFFFAOYSA-N 515.586 5.734 5 1 KKBF CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(NCc3ccccc3)c2)[C@H]1[N+](=O)[O-] 53188985 SEVYIMOAKYBWJS-YXQUNVLPSA-N 522.649 6.338 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)c(NC3CCCCC3)n2c1 72124983 DOEVMZSRBXSXFD-UHFFFAOYSA-N 548.643 7.812 5 1 KKBF CN(C(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1)C1CCCCC1 82135165 AFRGUMVCSFHPLN-UHFFFAOYSA-N 513.520 6.087 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1cccc([N+](=O)[O-])c1 82136095 BDWNQAQFQZZHIT-UHFFFAOYSA-N 527.581 5.343 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nn(C)c3nc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ncc23)cc1[N+](=O)[O-] 95584566 JVRWXSNYLOEJKI-JGCGQSQUSA-N 841.464 7.239 5 1 KKBF CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1 96142389 CPUKLBDTNMMBMC-UHFFFAOYSA-N 632.300 6.301 5 1 KKBF O=C1C[C@@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc(O)c21 150612309 KNTLMZMLDZRGAX-QHCPKHFHSA-N 740.434 8.354 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CC[C@@H]2CCCN3CCCC[C@H]23)cc1 299828122 GXEWQRAKFSZMRC-QTNBRDDOSA-N 596.606 8.736 5 1 KKBF Cc1cc2[nH]c([C@H]3[C@@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1[N+](=O)[O-] 587009706 BSLZGPKYCIAASY-PPZCWDAYSA-N 519.983 5.409 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(Br)c(F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587037131 DYXQTWWZWMVUAD-UHFFFAOYSA-N 501.362 6.801 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4ccc(-c5ccccc5[N+](=O)[O-])o4)nc3cc21 587264679 JOEIGZSQWQIDMC-UHFFFAOYSA-N 643.564 6.817 5 1 KKBF O=C(Oc1ccc2ccccc2c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1cccc([N+](=O)[O-])c1 587572980 AOVVTIXWZATQLI-OFSOJUDTSA-N 533.492 6.376 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587605898 FLSGMVZLKXMPMF-NYDCQLBNSA-N 632.647 5.979 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)C34CC5CC(CC(C5)C3)C4)c2c1 587619511 IJYWUBCRXBRBEM-UHFFFAOYSA-N 559.591 6.222 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943373 YPUZCJBOKBEHIB-NGDWQKKRSA-N 918.848 6.591 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)c2scnc2C[C@@H]1C(=O)O 963154305 XRNNUQYDGCXXMZ-XLIONFOSSA-N 615.671 6.056 5 1 KKBF CC(C)(C)OC(=O)N1CCN(CCOc2ccc([C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)CC1 963221122 WKMSSJVAOOHXRN-NDRYZEJLSA-N 823.856 6.664 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963772869 BGKUOIJKFMLWNY-MUUNZHRXSA-N 662.415 6.286 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](n5cc(CCCNc6ccc([N+](=O)[O-])c(C(F)(F)F)c6)nn5)CC[C@]4(C)[C@H]3CC[C@@]21C 1772597834 BKNBLURADWSEFU-CFQDWDIISA-N 689.820 7.922 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)CC1(C)C 2356554037 PNUMJYSPLIEPOC-NUXASPHTSA-N 715.028 9.399 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356707085 YNQCUMWYQVISHF-UWXQCODUSA-N 568.886 10.547 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2481451 RVCCSEBYPMCFJK-UHFFFAOYSA-N 524.404 7.451 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cc(OC)cc(OC)c1 4274647 BRPZXLXUDBNSKM-RPBOFIJWSA-N 518.010 5.638 5 1 KKBF C[N+](C)(C)CCO[P@](=O)(O)OCCCCCCCCCCC=C1CCCCCCCCCCCCCC1 29134665 KTJIHZWPSRIWJJ-UHFFFAOYSA-O 544.822 9.739 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 49881682 TXAYFVDVTWJOOE-NPQFMLNHSA-O 649.768 5.527 5 1 KKBF C[C@@H]1CCCC[C@@H]1Nc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105190511 KGSOXPCOPUCDDU-QRQCRPRQSA-N 540.476 8.140 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O 147224076 GBFUJSDSAPGLBF-PZNBNFHDSA-N 600.884 8.467 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(Cc6cscn6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165290962 HEPKKBWJDMMGHE-UHFFFAOYSA-N 967.590 10.099 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)[C@H](c2ccccc2)C2CCCCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 169297215 TWNAUTMQNPBBFJ-NXQBBBIXSA-N 561.679 6.640 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)c(CO)c3C2)cc1OC 253850816 GRXXZSVDGIEXKG-CCYWVKOZSA-N 823.037 6.147 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255191760 ABTRFGSPYXCGMR-YXKHRADSSA-N 552.887 11.743 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)C=CC=C(C)C(=O)N2)O4 299807671 WXYXOLOYHINIBZ-XDZHTASFSA-O 797.963 6.121 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)c3c(cc(OC)c4c(=O)c5cc6ccccc6nc5n(C)c34)OC2(C)C)cc1 299827988 PSVCKOVJQXXRHU-GZPSHMOJSA-N 608.647 5.658 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c3cc(Br)ccc3n2)c1 587001192 DBEXUQHKNRMYLR-ALCCZGGFSA-N 519.330 6.767 5 1 KKBF Cc1nc([C@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 587119374 TYOOCPDCLRBTSU-CYBMUJFWSA-N 533.583 6.988 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ccc(Cn6cc([N+](=O)[O-])c(C(F)(F)F)n6)cc5)nc4c3)cc2)CC1 587119531 XQUFEDYXXRZPML-UHFFFAOYSA-N 618.620 5.401 5 1 KKBF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587141571 UAJHHEZVVWTRDL-HNNXBMFYSA-N 519.780 5.092 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Br)ccc(Br)c4[nH]3)c-2cc1F 587172872 ODEWTHQQHXRUFO-UHFFFAOYSA-N 838.507 9.521 5 1 KKBF O=[N+]([O-])c1cc2nc(-c3ccc(I)c(I)c3)[nH]c2cc1Cl 587178736 KDHFXJKLBJJMNP-UHFFFAOYSA-N 525.471 5.001 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c(OC)c1 587574349 FMUIHASRVYJAPF-LSYYVWMOSA-N 543.484 5.591 5 1 KKBF CCOC(=O)CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C1(O)[C@]2(Cl)[C@@]3(Cl)[C@]4(Cl)C(Cl)(Cl)[C@@]5(Cl)[C@](Cl)([C@@]1(Cl)[C@@]35Cl)[C@]24Cl 587618135 NPKPSNNFQKDRLO-WEQMXDIBSA-N 938.108 7.632 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Br)c(F)c3)c2c1 587620156 QIWXYMMPSXIXAE-UHFFFAOYSA-N 534.363 5.763 5 1 KKBF CCOC(=O)C(=O)c1c(-c2c(Cl)ccc(F)c2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587620683 XXYUQBGSOYQEKB-UHFFFAOYSA-N 610.403 5.744 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587686150 SKRUFOYVMWIPEU-QUPAAXDPSA-N 794.178 7.067 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])(C2C(=O)CCCC2=O)N1 587712089 NVNDLACXNKFFIU-RKFFSXRUSA-N 543.311 5.231 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587748516 VHRSFYRPWKHEBS-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-] 587935448 ADQDCPAIIVFYGS-YBQCCVQYSA-N 902.830 5.329 5 1 KKBF Cc1ccc([C@@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962770803 TZYVCZQBCJHNEL-WXGMZPBLSA-N 662.577 5.810 5 1 KKBF Cc1ccc([C@@]2([C@H]3CC[C@@H](C(=O)O)CC3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1C 963020780 NHNOWROCOWQMCM-NXDGEVIHSA-N 599.731 6.586 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCC2OCCCO2)(c2c3ccccc3cc3ccccc23)N1 963172120 CNRXLQCNKJEWEA-QABMSTFYSA-N 570.007 7.051 5 1 KKBF COc1ccc2c(c1Br)[C@@]1(CCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229371 VXGCDDDRZYZPTH-CYFIQEHSSA-N 730.524 6.820 5 1 KKBF Cc1cccc(CC[C@@]2(c3cc(F)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963239237 OPZMBYNOLUQPLB-PFZMGBJZSA-N 766.178 8.755 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](Cn2c3ccccc3c3nn4cnnc4nc32)(c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380381 KLLVQPSVVZCTRL-FJOUAFLFSA-N 733.810 6.687 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](C2=C(n3cc([N+](=O)[O-])cn3)CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963381569 XDNHFYPGUKQXFF-LQJZCPKCSA-N 620.662 6.372 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3cn(-c4ccc([N+](=O)[O-])cc4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1857652748 QPIWGNRPIJWDGF-FJUSXIJUSA-N 656.868 8.590 5 1 KKBF O=[N+]([O-])c1cccc(-n2cc(CNc3ccc4nc(-c5ccc(F)cc5)c(-c5ccc(F)cc5)nc4c3)nn2)c1 1911583829 DDAVFBJDOVTMSB-UHFFFAOYSA-N 535.514 6.343 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C 2356726271 SVZOVYPHOOQVFZ-ZYBCLOSLSA-N 705.124 13.715 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)C1CCCCC1 96023030 JVNCTPPQBAQENR-UWXQCODUSA-N 731.935 7.733 5 3 KKBF O=C1CS[C@]2(CC(/C=C/c3ccccc3[N+](=O)[O-])=NN2c2cccc(S(=O)(=O)O)c2)N1c1nc2ccccc2s1 6009746 MVHPNXHEMLKYEB-WUZNFDRSSA-N 593.668 5.165 5 1 KKBF COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)cc3ccn21 28477742 IXYCWCGUQZJPJG-UHFFFAOYSA-N 527.529 5.768 5 1 KKBF biogenic COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529472 SBEGDLREJOJLEK-WJVKJDHCSA-N 533.668 6.254 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 29243066 UXOKIKTXYVUMOP-WWDIRKOASA-N 718.716 6.566 5 1 KKBF CN(C)CCN1C(=O)c2c(c3c4cc(OCc5ccccc5)ccc4[nH]c3c3[nH]c4ccncc4c23)C1=O 40972556 KFRTVQSSDRQZOQ-UHFFFAOYSA-N 503.562 5.087 5 1 KKBF Nc1nc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)cc(-c2ccc([N+](=O)[O-])cc2)n1 49694991 SYVZGOUFXRATFO-UHFFFAOYSA-N 568.601 6.717 5 1 KKBF Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)nc5)cc4c32)ccc1-c1ccc(C(=O)NC2CCN(C)CC2)cc1 72173497 DGZPYPBUJVSRMZ-UHFFFAOYSA-N 594.719 5.983 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOc2cccc3c2CCC[C@H]3CCCN2CCN(C3CCCCC3)CC2)c2nonc12 72181603 YUTPETHWJDAHPC-VWLOTQADSA-N 606.768 5.789 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85558733 YNQXQNOLOMVDLG-HJYHAXFASA-O 779.073 11.460 5 1 KKBF endogenous,in-man O=C(N[C@H](CSCc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961868 VYFRDERSSSOCQA-HHHXNRCGSA-N 615.781 5.531 5 1 KKBF O=C(O)COc1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccc(OCC(=O)O)cc5)c5ccc2s5)C=C4)C=C3)cc1 150595749 ZKGVEALNDBPPBF-UHFFFAOYSA-N 944.996 10.644 5 1 KKBF C[N+]1(C)C[C@]23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c6c6c%24c%21c(c86)c6c9c%11c(c%18c%16%12)c%206)[C@H]5[C@H]5C6=C%25[C@@]%238C[N+](C)(C)C[C@]89C8=C6c6c5c4c(c-%14c6[C@H]%15[C@H]8C=%17[C@@H]9[C@H]%22%19)[C@@H]2[C@H]%13%10)[C@@]73C1 299807624 FZJKQOLMUSCAPT-JOLQZONSSA-N 872.986 11.690 5 1 KKBF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586918018 VRHUTWUGZSJEKA-RBBQXQBVSA-N 560.562 6.061 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586951889 AKSFIKTXTHYICY-NDEPHWFRSA-N 583.626 5.029 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nnc(C4CC4)n3Cc3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586965943 AHDWYYOXIVRSJV-UHFFFAOYSA-N 615.671 6.654 5 1 KKBF O=C1CCc2cc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3cc2N1 587171734 ASWVIFZFODHNIF-UHFFFAOYSA-N 749.778 7.881 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cc5nc6ccccc6nc5cc4[nH]3)c2o1 587186798 USFLSVGGLUCTFG-UHFFFAOYSA-N 599.230 6.527 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587225643 UESSOPBDUMJLJO-NSOVKSMOSA-N 699.562 5.115 5 1 KKBF CCCc1c(O)ccc2c1O[C@](Cc1nc3ccccc3c3ccccc13)(c1ccc(N(C)C)cc1)CC2=O 587471129 ZUSKRGLXGKRCLW-UMSFTDKQSA-N 516.641 7.216 5 1 KKBF Cc1ccc(-c2n[nH]cc2[C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963013379 INMWZLAINKXGCA-SMCANUKXSA-N 525.612 5.622 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@](C[N+](=O)[O-])(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963042470 STWPFLCPQLWIKE-PPTMTGTBSA-N 570.548 5.746 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c12 963173984 AFWHMQZIGZZKGP-BTGFUCPRSA-N 648.063 6.177 5 1 KKBF O=C(C[C@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 963239375 QHMQPVSZLXKEFM-OOOSNSGVSA-N 726.016 7.153 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CSc2nc(O)cc(C(F)(F)F)n2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242159 WNGMSEUBDZEMOO-WMELESEDSA-N 789.701 7.019 5 1 KKBF CCOP(=O)(OCC)[C@@H](NCCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857582332 NZGGJYOSSMXEOX-GDLZYMKVSA-O 547.741 7.508 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055564 FKVVPWCYJBELQK-GMAHTHKFSA-N 502.329 5.491 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccccc1Br 4153446 COLMRTKUWNXRHI-UPVQGACJSA-N 558.816 5.818 5 1 KKBF CCn1c2nc(=O)n(CCCCCCCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)c(=O)c-2nc2ccccc21 5596633 TUGPXUWGMWKRPZ-UHFFFAOYSA-N 628.842 8.144 5 1 KKBF COc1ccc(-c2c3c4cc5c(cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)OCO5)cc1OC 28522312 SISVRPOTMYAYLH-UHFFFAOYSA-N 525.513 5.782 5 1 KKBF CC(C)(C)n1cc(C(=O)O)c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)nc21 28867414 IBDXIFKTSHVGQD-VWLOTQADSA-N 576.053 5.323 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN=C5C2)OCO4)CC[N+]1(C)[O-] 96902653 LWAYRUKJQGEVTF-XRTOLJPQSA-N 606.675 6.703 5 1 KKBF COc1cc([C@H]2CC(c3cccc4ccccc34)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 98082379 RMYAIZIZHGGFSL-SSEXGKCCSA-N 576.613 5.673 5 1 KKBF COc1ccc(-c2csc(N[C@@H](CCSC)C(=O)NCCC(c3ccccc3)c3ccccc3)n2)cc1[N+](=O)[O-] 105224799 JYSUXRCTQMKHEK-VWLOTQADSA-N 576.744 6.599 5 1 KKBF CC1(C)C(/C=C/C(Br)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21 150525227 ZQFKRHNGDMTJBP-UHFFFAOYSA-N 734.891 10.079 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)ccc(C)c1C 169636636 GYOAOIUWKMSJGW-OIKXVWORSA-N 713.012 9.347 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255256838 OWAAYLVMANNJOG-ZYZFIPACSA-N 574.846 8.162 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(Cl)c(Br)cnc4[nH]3)c-2cc1F 587172668 JSIYYTCAEQBDEQ-UHFFFAOYSA-N 795.044 8.807 5 1 KKBF O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)CC1 587269280 KFVIIXLDZGPXGK-UHFFFAOYSA-N 513.270 5.152 5 1 KKBF CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619230 CVYOQRPDHPCOFK-UHFFFAOYSA-N 563.510 5.748 5 1 KKBF Cc1c(OCC(=O)N2[C@@H](C)CCC[C@H]2C)ccc2c(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3oc12 653840632 OIFGQRIJDDVOFC-MYGLTJDJSA-N 548.680 5.591 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2c3ccccc3c(Cl)c3ccccc23)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963097207 PLWDZJHZEZKZDY-HPJJWIKHSA-N 630.187 10.039 5 1 KKBF COc1ccc([C@@]2(Cc3ccccc3[N+](=O)[O-])c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1 963141450 OIKQFQYOJFKXRG-YTTGMZPUSA-N 553.615 5.388 5 1 KKBF COc1cccc([C@@]2(c3cccc(CN4CCSCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239331 QADJGBNIGJPHFW-VCRWUWJOSA-N 802.862 7.318 5 1 KKBF Oc1ccc2[nH]cc(C(c3c[nH]c4ccc(O)cc34)c3c4ccccc4c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c4ccccc34)c2c1 1857613353 QFDRZBVIDFMGIP-UHFFFAOYSA-N 730.824 11.101 5 1 KKBF O=C1[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 1911577121 DRSUGKLHFNDSJW-IZLXSDGUSA-N 693.548 5.039 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356495416 RDHCMKIXMMGSAD-SVFYAPPHSA-N 584.885 9.374 5 1 KKBF CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 72128785 UOBHIIDULFDXMY-GDLZYMKVSA-N 683.787 5.130 5 3 KKBF C[C@@H](NC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4076002 IBQQMLQSCXETAU-YQBXISBOSA-N 502.329 6.010 5 1 KKBF CC(C)(C)C(=O)Nc1nnc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)c([N+](=O)[O-])c2)s1 103231242 KBAISXNDJOTGAD-UHFFFAOYSA-N 533.576 6.501 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 105125272 CAVQYGLBAANDOZ-UHFFFAOYSA-N 624.620 5.847 5 1 KKBF COc1ccccc1CCNC(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1cccc([N+](=O)[O-])c1 105165067 VJGCDYRRNJCWGO-UHFFFAOYSA-N 532.000 5.341 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 150346762 NREREUAMJGGNIM-VRWGAYGOSA-N 802.878 8.907 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@@]1(C)C6=CC=C(C(=O)OC)[C@H]1C(=O)OC)c(C)c-5c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c4=O)[C@@H](CCC(=O)OC)[C@@H]3C 169363687 OPUXRDYSQMEQIK-KQHLKXOISA-N 945.914 8.728 5 1 KKBF CCO/C(O)=C1\C(c2ccccc2)=NC(C)=C(C(=O)OCc2ccccc2)[C@H]1/C=C/c1ccc([N+](=O)[O-])cc1 169715041 IDYKRIMLIQQLTH-XPJRZRLCSA-N 524.573 6.551 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 253868589 CNXWAYYAICBSCA-JWFSVPAMSA-O 677.778 5.091 5 1 KKBF COc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc(OC)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299848083 DCMYJYWXMQRARX-AQATYYDPSA-N 827.082 7.714 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2cc([N+](=O)[O-])cnc2[nH]1)OCC1c2ccccc2-c2ccccc21 586998008 XOESWCVUKSLJMG-FQEVSTJZSA-N 598.457 6.321 5 1 KKBF O=[N+]([O-])c1cccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c12 587120963 LFEDXBRQXCLYKZ-UHFFFAOYSA-N 503.238 5.629 5 1 KKBF O=C(N[C@@]1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237138 SMTYCOHZEUSSLB-FAIXQHPJSA-N 585.707 8.988 5 1 KKBF O=C1c2ccc(O)cc2O[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@@H]1c1ccc(F)cc1 587342658 OWGZSEVYECCGCX-FHPVIJFVSA-N 620.637 5.520 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccccc3F)c(-c3ccccc3F)c2c1 587620038 PINFQEPKYKDVAF-UHFFFAOYSA-N 549.555 6.422 5 1 KKBF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 587658498 RYRTWXMVPAHULC-UHFFFAOYSA-N 568.945 5.693 5 1 KKBF CCOc1ccc(-c2nn(C(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c(=O)c3ccccc23)cc1OCC 587671487 SGYRJGVSRVCQTI-UHFFFAOYSA-N 699.741 7.388 5 1 KKBF COc1ccc([C@@]2(CCC(C)C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963214561 KGBSSWWTUWWUKU-WOGQQFDQSA-N 681.698 7.157 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(=O)[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229417 WCLVVGQXCGFIKB-TWPXFUPZSA-N 745.653 5.827 5 1 KKBF COc1ccc(C)cc1[C@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234044 LTNOFRDOSBUYNJ-OOOSNSGVSA-N 693.587 6.592 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3c4cc(O)ccc4C[C@@H](C(=O)OC)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])cc1 963379342 HJPXMNXKUDYFPM-JSXFGMRASA-N 700.700 7.318 5 1 KKBF CO[C@@H]1[C@H](O)[C@H](C)O[C@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)O)[C@@H]1O 2356588772 GJBNWIQKAHADSI-BVKSWTOXSA-N 745.054 9.190 5 1 KKBF CO[C@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)c(O)c3OC(C)C)c(O)c2OC(C)C)cc1 2356864947 QUGQHCSHBGAXCK-FPCLRPRSSA-N 935.900 5.273 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216724 GYTTYTXCULYAMJ-BJKOFHAPSA-N 536.412 6.003 5 1 KKBF CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 34178168 JMNXFZCXVGEDAC-ZNZIZOMTSA-O 536.711 5.848 5 1 KKBF COc1ccc([C@H]2CC(c3cc4ccccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 42922126 YOWOUDDHUGXZJW-GDLZYMKVSA-N 551.606 6.870 5 1 KKBF O=[N+]([O-])c1ccc(-c2ccc(COCCN3[C@H]4CC[C@H]3CC(OC(c3ccc(F)cc3)c3ccc(F)cc3)C4)cc2)cc1 100800519 ZPSAVXAPYCDAQV-LQJZCPKCSA-N 584.663 7.858 5 1 KKBF C[n+]1cccc(-c2c3nc(c(-c4cc5ccccc5[n+](C)c4)c4ccc([nH]4)c(-c4cc5ccccc5[n+](C)c4)c4nc(c(-c5cc6ccccc6[n+](C)c5)c5ccc2[nH]5)C=C4)C=C3)c1 169717158 BRVZMFUBFDDMFX-UHFFFAOYSA-N 829.024 10.081 5 1 KKBF C/C=C1/C[N@@+]2([O-])CC[C@@]34c5ccccc5N5[C@@H]3C(=CO[C@@H]5[C@H]3[C@@H]5Cc6c([nH]c7ccccc67)[C@@H]6C[C@H]3/C(=C\C)CN65)[C@@H]1C[C@H]42 255218774 HUOLSLCFTVDBMI-CCWWOJRMSA-N 584.764 6.465 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)CC2(C)C)C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C1 261517193 DHNSFMNURMJEQV-NFXBRUBTSA-N 893.168 6.196 5 1 KKBF O=[N+]([O-])c1cnc2nc(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)[nH]c2c1 586945073 VCLOXDUUNGFNJM-UHFFFAOYSA-N 535.969 5.457 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(CSc3nnc(-c4ccccc4Br)n3-c3cccc(C(F)(F)F)c3)[nH]c12 587112062 HVUZEWANIVINIW-UHFFFAOYSA-N 654.266 7.555 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342550 OCDYHQDOMPOUTM-BZKUTMRRSA-N 567.569 7.537 5 1 KKBF CCCc1c(O)ccc2c1O[C@@](c1ccc(Br)cc1)(c1oc3cc([N+](=O)[O-])ccc3c1N)CC2=O 587457558 KGABZXKTSRKDCG-SANMLTNESA-N 537.366 6.253 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Sc2ccc(Br)cc2)c([N+](=O)[O-])c1 587611235 FWDUUEMBKNRXCW-OZXSUGGESA-N 550.386 6.917 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587694501 LZZXHIFKWXAMPZ-RKNYENMMSA-N 535.797 6.361 5 1 KKBF C[C@@]1(c2nc3ccccc3o2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229086 HAOMWPAPUFPTCR-JQJBXXCASA-N 636.573 5.874 5 1 KKBF OCc1nn2c(c1CO)C[C@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n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c1ccc2cc3ccccc3cc2c1 2356865479 WLGXJOKEYJPVBU-AVNZVPRBSA-N 788.170 10.516 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2cc(OC)ccc2OC)cc1 774279 AARHAMRTHLJZGD-UHFFFAOYSA-N 537.956 5.569 5 1 KKBF O=C1CS[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 6006361 CFEBEKAVOLREQY-DHUJRADRSA-N 596.668 7.407 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3ccc(-c4cccc(Cl)c4)n3)c(Cc3ccccc3)cc2c1 43022550 ZZCGMBSVUKTOSD-WJOKGBTCSA-N 595.030 7.916 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@@H]1c1ccccc1[N+](=O)[O-] 103212698 QZBJHAIQSLEQDO-MUUNZHRXSA-N 582.576 6.476 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104962574 XSOUSQDLIWGERR-XMMPIXPASA-N 553.706 6.264 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]2[C@H](C)CC=CC2(C)C)C(C)(C)CCC1 255227066 LNGCBXNZYMPNCA-ZCFRWUEZSA-N 536.888 12.318 5 1 KKBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 586956383 IYQIRZPLUJQDRZ-UHFFFAOYSA-N 507.575 5.086 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccc(Sc6nc7ccccc7s6)c([N+](=O)[O-])c5)[nH]c4c3)o2)cc1 587037204 FZDWBRQJIARNGF-UHFFFAOYSA-N 578.635 7.625 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3cc(F)c(F)cc3F)c(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c2c1 587620016 OHMPCSNSWSJBSV-UHFFFAOYSA-N 709.585 5.160 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@H](C)NC(=O)OC(C)(C)C)c(C(C)C)c2c1 587621321 TWVQLPFVTKYHQJ-HNNXBMFYSA-N 532.619 5.595 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587845919 OYMWULVITXWVHF-AMXDTQDGSA-N 552.263 7.034 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 936069851 GUHDWRQBJQZYHJ-AUNGLJDISA-N 955.415 13.870 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2cccnc2[C@@H](c2ccc(O)cc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 962574833 PWRXTFLEZNJMGG-IXCJQBJRSA-N 537.528 5.045 5 1 KKBF COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1OCC(F)F 963243059 ZDIJDBKTABJNLU-QCDSWUKFSA-N 721.622 6.220 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(C)O 2356602811 MMYRDQLKHIDOMP-HPJHQGLZSA-N 618.899 7.673 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)C(C)(C)O 2356805019 ZNJFCHTZWZJRIK-COCZKOEFSA-N 637.005 12.296 5 1 KKBF CCCCNC(=O)[C@@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158661254 FUQSKJIEXZAFLX-XPSQVAKYSA-N 760.933 5.485 5 3 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCCc2cccc(OC)c2OC)cc1 774278 VKOYRESGLYYBGE-UHFFFAOYSA-N 537.956 5.569 5 1 KKBF COC(=O)c1cccc2nc3c([C@@H](C)[C@@H](C)c4cccc5nc6c(C(=O)OC)cccc6nc45)cccc3nc12 14300310 WAOUDSYSWNZZKK-HDICACEKSA-N 530.584 6.360 5 1 KKBF biogenic CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 40165285 RVSJNDKZLRQIIG-VDNIJTNNSA-O 516.636 5.096 5 1 KKBF endogenous,in-man CC[C@@H]1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC[C@H]4CC)cc3nc2c1 58649857 ZWPUGYBFVBXUSX-FQLXRVMXSA-N 543.756 6.574 5 1 KKBF in-vitro O=C1c2ccccc2[C@](OCc2cccc(CO)c2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66114021 XWWSIFDOQOSJOX-GDLZYMKVSA-N 514.965 5.814 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C 86000843 KZOBVONSNBJUSB-UHFFFAOYSA-N 650.776 7.448 5 1 KKBF O=C(NCc1ccccc1Cl)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105164515 KKDRJIPJCCDYGJ-UHFFFAOYSA-N 541.917 6.266 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)/C1=C/C=C(C)/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1\C(C)=C[C@H](O)CC1(C)C 146371077 DHHWDJUUTBWANN-SBNYZFFTSA-N 566.870 10.323 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc5c(c4)CC(=O)N5)c3)CC2)=C(c2ccc(Cl)cc2)C1 165330406 ROMNWHAFULEVBG-UHFFFAOYSA-N 883.468 8.278 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@@H]43)cc1CC2 169339065 IDKSCGSLZJPHGN-GCGBLBKRSA-N 614.874 8.001 5 1 KKBF Cc1ccccc1Cn1cc(CN2CCCC2)c2ccc(NC(=O)N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc3ccccc3)cc21 169717055 OJLSHBNBEKODNA-ZESVVUHVSA-N 800.965 5.299 5 1 KKBF OC/C=C1\C[N@+]2([C@@H]3C=CCCC3)CC[C@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@]9(CC[N@+]8([C@@H]8C=CCCC8)C/C7=C/CO)c7ccccc7N(C=C([C@H]1C[C@H]32)[C@H]54)[C@H]69 253696917 AETUVHCIHINIFK-JRQBRDEGSA-N 747.040 7.321 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](Nc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[C@H](C)O)[nH]c3cc21 587267336 XFHXDNCLSXEDNH-IWAYBZMOSA-N 695.597 5.332 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)F)cc3)c(C(=O)c3ccc(OC(F)F)cc3)c2c1 587620750 ZYAXPVCYMGCPMX-UHFFFAOYSA-N 659.570 6.986 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccc(Cl)cc3)c2c1 587621465 UGIPSNUMBFJUTK-UHFFFAOYSA-N 551.983 7.012 5 1 KKBF CCOC(=O)Cc1[nH]c2cccc([N+](=O)[O-])c2c1[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587645529 BYFNPOGGQLIGIY-JPGMGBJISA-N 565.601 7.160 5 1 KKBF Cc1cc(OCc2ccc(C(=O)n3nc(-c4ccc(F)cc4)c4ccccc4c3=O)cc2)ccc1[N+](=O)[O-] 587660693 JCNIBPHSLXRGNL-UHFFFAOYSA-N 509.493 5.687 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(COc4ccc(C)cc4[N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663521 JCNFTRJAWGGROG-UHFFFAOYSA-N 634.733 7.660 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2C12CCN(c1ccc([N+](=O)[O-])cc1)CC2 962986956 KARZAJHYYIIATC-UHFFFAOYSA-N 564.038 5.419 5 1 KKBF COc1cc([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963092325 JOMJBCQUKJIOJR-YFXFWNCGSA-N 833.635 9.301 5 1 KKBF CC(=O)Oc1ccccc1[C@]1(c2cccc(Cl)c2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226397 NSRXBRQEYRGHLZ-XSEQESSCSA-N 784.561 7.993 5 1 KKBF Cc1ccc2c(c1C)[C@]1(CCO2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239201 OJURAEHNRHVFNB-JCVFDAPQSA-N 651.628 6.112 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(c2c(ccc(OC)c2OC)CCN1C(=O)C(=O)c1c[nH]c2ccccc12)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963730417 MNKPUCNZGZMDPW-ZPBQEIQRSA-N 927.071 9.639 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1ccc(F)cc1)(c1cccc([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795419 FFQNWLLIVFOMGG-MGBGTMOVSA-N 579.584 5.792 5 1 KKBF CN1[C@H]2CC[C@@H]1C[C@H](Nc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccc4[nH]ccc4c3)cc1[N+](=O)[O-])C2 1772621055 NFCFIIICOCRIAE-VIGQZIKWSA-N 892.523 9.464 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(O[C@H](C)c3ccc([N+](=O)[O-])s3)c2OC(C)C)cc(OC)c1OC 1911573995 FCKXWEYQPVICNU-XZVRFQMRSA-N 529.611 6.788 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@@H](C)C(=O)CCC1(C)C 2356455238 LKHTYVDWRPTSBR-ZCFFODGCSA-N 596.940 11.183 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356706817 UHUTZRAVSUSRQE-XOUUNILWSA-N 726.995 8.094 5 1 KKBF COc1cccc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cccc(OC)c4c3O)c(O)c12 26650445 OJJIJCJDZZRPER-UHFFFAOYSA-N 588.572 8.239 5 1 KKBF CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C 29239369 OKBOSVKRKIHTKC-DEOSSOPVSA-N 687.745 5.004 5 1 KKBF COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](OC(C)=O)c3c(cc(OC)c4c(=O)c5cc6ccccc6cc5n(C)c34)OC2(C)C)cc1 42806032 CPXMTXHWFNFAEJ-XLDBRBBQSA-N 607.659 6.263 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)s1 73198316 ZWWLMIKJYWWBIC-UAOJZALGSA-N 517.451 6.867 5 1 KKBF CC1=C(C(=O)Nc2nc3ccccc3s2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)Nc2nc3ccccc3s2)=C(C)N1 96940468 FYQONVRAWGQRCD-UHFFFAOYSA-N 582.667 6.326 5 1 KKBF CCN(CC)CCNc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)c2sc3ccccc3c(=O)c12 100890883 QZGLIYCNVQCJFM-UHFFFAOYSA-N 530.115 5.300 5 1 KKBF Cc1oc(-c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)nc1-c1ccccc1 105198892 UIIHDJBTFRGGPL-UHFFFAOYSA-N 531.494 7.313 5 1 KKBF Cc1ccc([C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([N+](=O)[O-])[C@@H](c3ccc(C)o3)[C@]2(C2=NCCN2Cc2ccc(Cl)nc2)[N+](=O)[O-])o1 150583958 CQHIQKRAUJQVTK-JLDIWXBFSA-N 693.548 5.618 5 1 KKBF COc1c(O)c(-c2c(O)c(OC)c(OC)c3c2ccc2cc(O)ccc23)c2ccc3cc(O)ccc3c2c1OC 221099652 VCFLRBANOMTUQU-UHFFFAOYSA-N 538.552 6.823 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1C(C)(C)C 238785718 OOQHIPCMCLPRKN-LXBDKUERSA-N 622.810 8.103 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C(C)(F)F)cc4)[C@@H](C2)[N@@+](C)(CC2CC2)CC[C@]315 473183389 YEHVCEFWELXCEG-FVZATQIESA-N 580.736 6.393 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3cc(Br)c4c(c3)OCCO4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587000741 KFSAXASBXYFLMV-LZCJLJQNSA-N 611.404 6.549 5 1 KKBF O=C(N[C@@H](Cc1nc2cncc([N+](=O)[O-])c2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167308 POSUGLVMDWVQAK-DEOSSOPVSA-N 523.524 5.828 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c-2cc1F 587172871 OCPUNGHQDFMOTA-UHFFFAOYSA-N 743.702 8.044 5 1 KKBF CCOC(=O)C[C@@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545360 OYPPEAUSSNKGHR-URXFXBBRSA-N 518.305 5.418 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cc(Br)cc([N+](=O)[O-])c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587931748 MRKWMKVTZAISFF-CCLHPLFOSA-N 542.474 7.130 5 1 KKBF C[C@]1(CCc2c[nH]c3cccc([N+](=O)[O-])c23)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962571633 IXRLEGLQXRLPJG-BIMVPBQRSA-N 602.647 6.580 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1cc(F)ccc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670150 CJIJKUNBKSOIGT-RUZDIDTESA-N 518.463 5.732 5 1 KKBF COc1cc2c(cc1OC)[C@]1(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962673265 GVXUGNFXQQBFOQ-PGUFJCEWSA-N 697.707 7.125 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ncc(C(F)(F)F)cc2N2CCOCC2)N1 963177276 IJTSRDZNGAUCHX-KBMIEXCESA-N 630.929 5.408 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@]2(C(Oc3ccccc3Cl)=COc3cc(O)ccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215885 NVBCBONWHHXFPM-IUFKWIDOSA-N 764.099 7.384 5 1 KKBF Cc1cccc([C@]2(c3ccc(C4OCCO4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963227581 CUIMBAIWBWKHEQ-FJOUAFLFSA-N 743.725 7.115 5 1 KKBF Cc1cc(C)cc([C@@]2(c3ccc(F)c(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228436 RUBIYKLPMUYWRW-AJCPBJRWSA-N 721.669 7.656 5 1 KKBF Cc1cc(Cl)ccc1[C@@]1(C(F)(F)F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230191 WSMWCNJDLHXDMI-IEWVHIKDSA-N 698.006 7.237 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1ccc(Oc3ccc(Cl)cc3)c([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963732513 UNSWDHXAFQPZMP-UUWRZZSWSA-N 626.065 7.070 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1Br)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963816666 GTKNXQSUZDTAPC-VWLOTQADSA-N 564.392 5.213 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1cccc(Br)c1)C1=C(COC1=O)N3 1772575630 KMTWSDHQZKVJTF-RUZDIDTESA-N 562.416 6.158 5 1 KKBF CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)CCCCCNC(=O)c3ccc(Nc4ccc([N+](=O)[O-])c5nonc45)cc3)C2=O)cc1 1772583905 UENWHKZMJVRQRP-WMMMYUQOSA-N 713.817 6.750 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3cc(Cl)ccc3Cl)cc(Cl)cn12 1857572132 SBUVGVRFLSNCAS-UHFFFAOYSA-N 528.826 6.328 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356636347 FQDBTCVLYJHGJQ-LQFQNGICSA-N 568.886 10.547 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 2356833418 KFTUCHALFPKAFN-XXKUAMMTSA-N 887.219 12.937 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1cccc(OC(F)(F)F)c1 4154297 JSSMROKKVHYFJZ-AZGAKELHSA-N 589.523 5.318 5 1 KKBF CC1=C[C@H](c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)[C@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)CC1 44358570 XYRCPMXSIHHGSO-OOJAHBNDSA-N 620.610 6.983 5 1 KKBF endogenous,in-man NCCCC[C@@H](N)C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 72118927 ADNFGSAOZGWBEK-AREMUKBSSA-N 531.582 6.259 5 1 KKBF O=C(Nc1cccc(Oc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1)c1ccc([N+](=O)[O-])cc1 82154135 DPMWPZDHGZWPOE-UHFFFAOYSA-N 585.979 7.545 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85561495 BHWGKAVGUMMQIW-UVZRHDGTSA-O 833.165 12.797 5 1 KKBF endogenous,in-man Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)[C@@H](N)Cc5ccccc5)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 95615147 RJNOTRGRMVIITC-FAIXQHPJSA-N 791.959 11.414 5 1 KKBF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OCc2ccccc2[N+](=O)[O-])C[C@H]1C[C@H]3O 118919816 PBYJQGNLZSMBHK-ZYGDJFFJSA-N 584.754 5.727 5 1 KKBF O=C(O)C1(C(=O)O)C23c4c5c6c7c8c9c%10c%11c%12c%13c=%10c%10c%14c%15c(c-5c2c2c%15c5c%15c=2c2c%16c%17c(c%18c%19c(c7c4=%18)c4c8c%11c7c4c4c%19c%17c8c%11c%16c%15c%15c%16c5c%14c%13c%16c5c%12c7c(c84)c5c%11%15)C213)[C@@]%101C(C(=O)O)(C(=O)O)[C@@]691 150555322 ZHAOMBHNQWTLEH-YOZMSVPESA-N 924.750 11.863 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 195428761 RSHYOUWYBGZAQZ-SBLQOOQRSA-N 612.085 6.873 5 1 KKBF CC[C@H](C)[C@@H](NC(=O)CC[C@H]1c2cc3[nH]c(cc4nc(cc5cc(C)c(cc(n2)C1(C)C)[nH]5)C(C)=C4)c(C)c3CCC(=O)OC)C(=O)OC 238746810 FTKAQSSFTZKPJX-WBXXXMLDSA-N 667.851 7.143 5 1 KKBF O=C(O)c1cc2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586950961 NYVRMPFCZYDTRT-UHFFFAOYSA-N 624.675 5.777 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(/C=C\c5ccc(Cl)c([N+](=O)[O-])c5)[nH]c4c3)cc2)CC1 587049705 KTWDFMDDYZHBRZ-WZUFQYTHSA-N 531.016 5.295 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587056260 OKUBNAJCXJSNDH-IBGZPJMESA-N 518.313 5.251 5 1 KKBF O=[N+]([O-])c1cnc2[nH]c(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc2c1 587120839 HXEMWZXLCSNMEI-UHFFFAOYSA-N 504.226 5.024 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(-c4ccccc4F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587152935 IQDWFXFKAFPUFK-UHFFFAOYSA-N 542.522 7.318 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587170328 RAWMUYVANXKAII-YTTGMZPUSA-N 635.629 6.052 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587172301 FKDGOLDTZOQSII-UHFFFAOYSA-N 934.912 10.278 5 1 KKBF Cc1cc(C)cc(Nc2c(N)cccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587238390 ICWJBJWYBUWTKV-UHFFFAOYSA-N 582.616 7.455 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1 587619745 UVPWVBLSBGJQNL-JYFHCDHNSA-N 528.567 6.764 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c(C=O)c3)c(N3CCC(C(F)(F)F)CC3)c2c1 587620645 WILHWBDNQXEJLC-UHFFFAOYSA-N 591.568 5.472 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587682357 LKFSDBLLFZOJFN-SUZVAJBCSA-N 794.178 7.067 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)c([N+](=O)[O-])c2)(c2ccccc2C(=O)O)N1 587698141 YIAFBPLJBDOYOX-MYODQAERSA-N 519.754 5.674 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587699107 RORFCZPMIMZRFW-FIKIJFGZSA-N 523.790 5.335 5 1 KKBF O=C([C@@H]1Cc2ccccc2[C@](CCSc2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1)C(F)(F)F 962759036 AIDAKAIMNQEQOR-UPVQGACJSA-N 520.960 6.320 5 1 KKBF C[C@H](c1ccc([N+](=O)[O-])cc1)[C@]1(c2ccccc2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035021 ZVEIRZVFEBVVOH-IDMGTTDJSA-N 580.040 6.929 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963035135 ZYBQDJYXOLHAMK-JMILSRJQSA-N 739.183 9.174 5 1 KKBF CCOc1cc([C@H]2c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963144673 NUOISZPVNOSGJK-LJAQVGFWSA-N 693.507 6.844 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)ccc2c1oc(=O)c1ccccc12 963181300 MTVLTJPDCNBUMP-BECBUIMHSA-N 545.941 6.208 5 1 KKBF COc1ccc(OC)c2c1C[C@H](C)N[C@@]21c2ccccc2-c2ccc3sc4ccccc4c4ccc1c2c34 963638412 TZBUCTWAHCZMAI-GPWHBBDMSA-N 513.662 8.031 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@]2(C1)NCCc1c2[nH]c2ccc(OCc3ccccc3)cc12 963816437 AVBUAGLNWNNNPK-OCKRADGESA-N 646.773 7.112 5 1 KKBF CCCC[C@H](C(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCC 2356613397 KKWZESFEZDVYEI-NNMYSKPESA-N 901.323 12.699 5 1 KKBF CC(C=CC=C(C)C=Cc1c(C)cc(O[C@H]2CCCCO2)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)cc(O[C@H]2CCCCO2)c(C)c1C 2356706330 BVVJOZXISDAMBH-WLTNIFSVSA-N 729.058 13.528 5 1 KKBF CO[C@@H](C(=O)O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 2356872564 COERGQLNLZNYLZ-AEGYFVCZSA-N 920.885 6.167 5 1 KKBF O=C(NCCc1ccccc1F)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081511 PXEBQLVVQZIQEW-FYYLOGMGSA-N 502.329 5.491 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1ccc(OC)c(OC)c1 4295562 WLVQKDOOIBONMH-LOSJGSFVSA-N 518.010 5.638 5 1 KKBF COCCO[C@@H](C)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3[C@@H](C)OCCOC 26734015 JWUQJYSXLSHMTF-FTJBHMTQSA-N 714.860 7.971 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398411 ISOYPQOHWTTZMQ-LOSJGSFVSA-N 550.681 7.225 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccc(OC)cc3)nc2-c2cccc([N+](=O)[O-])c2)C1 82135431 XAWBNVWLBQSXFK-PMACEKPBSA-N 503.603 5.366 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc(I)c1 95548774 DGLBLWLMXGLLNB-YBZFOXLFSA-N 782.723 9.734 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)C(CCC(=O)OC)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 95614355 HNMFKRXUDZADDD-SVBNRODWSA-N 746.817 6.267 5 1 KKBF COc1c(O)cc2oc3cc(O)c(C/C=C(/C)COC(C)=O)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C 95910218 UOQPQEKMOLGUPY-PAUOAVIZSA-N 536.621 6.359 5 1 KKBF biogenic,in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 100202920 OFNSUWBAQRCHAV-SCHCRGGZSA-N 584.885 9.759 5 1 KKBF in-vitro CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)C(=O)O1 100362041 UWJNOGKUXBZYRM-BHDXBOSCSA-N 607.729 6.851 5 1 KKBF C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100772307 KCYOZNARADAZIZ-XRPNSHDDSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CC[C@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104323468 FLLPKWGNVJZLJN-WMZHIEFXSA-N 605.644 5.658 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@@H]4O[C@@H]3[C@@H]3[C@@H]5O[C@@H](c6c5c5ccccc5c(=O)c5ccccc65)[C@@H]43)C[C@]21C 169347951 RWHDALCENIBPKK-IZNDMYJGSA-N 704.772 5.467 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714254 YSIRHAOVEBLRHG-ILBGXUMGSA-N 525.632 5.917 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587084503 BGSKDLIGNFTNLM-UHFFFAOYSA-N 533.927 6.714 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H](Nc3ccccc3)c3ccccc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587150418 PIMOFDABUUQCFE-YTTGMZPUSA-N 571.564 7.186 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2cc(OCCCN)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCN)cc1C4=O 587468037 ABGPYSJLBMCTKI-WBVITSLISA-N 704.823 8.207 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])cc1 587747498 ONXXKZVTOJBEKP-NPMABZOXSA-N 515.335 5.699 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c([N+](=O)[O-])c1 587748862 WUQIWVXSXVQNJM-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587749547 ZGWZOLONMSGIJR-ODCWNRFASA-N 515.379 6.016 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)CCCC(C)(C)[C@@H]1CC2 587932907 RPHHWFQOEXROOP-KDYSTLNUSA-N 508.575 6.276 5 1 KKBF CCc1c2oc(c1CC)-c1oc(c(CC)c1CC)C=Cc1oc(c(CC)c1CC)-c1oc(c(CC)c1CC)C=C2 605803321 FHEMJSUPABWACI-UHFFFAOYSA-N 540.744 10.546 5 1 KKBF biogenic O=C1OC[C@]2(O)Nc3c(c4cccnc4c4ncccc34)[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]12 653687529 CSXIVXJRBFIYFA-WLENULPWSA-N 519.401 5.240 5 1 KKBF COc1ccc2c(c1OC)[C@@](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)(c1c[nH]c3ccccc13)N(C)[C@H](C)C2 962633598 PLPFTHRCASCGSQ-WVDZOPJMSA-N 535.000 5.505 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@@H]3c4[nH]c5ccccc5c4C[C@@H]([C@@H](O)CC(=O)O)N3C(=O)OC(C)(C)C)cc2OC)c([N+](=O)[O-])c1 963077621 QYBDXEGPQVGBKP-MSNOHVEDSA-N 738.816 5.994 5 1 KKBF COc1ccccc1C[C@@H]1N2CCC(CC2)[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963226382 NSKXYVDXLHQYLN-VNBLENSISA-N 720.735 6.010 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1O[C@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O 2356699102 DESMTXYDFVNXDC-ACLHMCPESA-N 680.923 7.853 5 1 KKBF CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 95567263 QYWVXAUSHZXULJ-XEVVZDEMSA-N 555.631 5.956 5 3 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4077933 FXAZEFRFLRWTHF-ISKFKSNPSA-N 562.793 5.734 5 1 KKBF C[C@H]1CCCC[N+]1(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+]3(C)CCCC[C@H]3C)ccc1-2 26579861 CXZOGLKSWHZXDY-PUJSVYCESA-P 546.756 5.593 5 1 KKBF O=C(O)[C@H]1CCCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)C1 27879712 JKOOLGQGPGQIPC-HNNXBMFYSA-N 546.468 5.260 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@]2(OCC)c1ccc(OC)cc1 28654329 NGUIHSBUOXOWJC-SXOMAYOGSA-N 556.040 6.452 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccc(C)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163963 OPCRSGAEECLPNM-UHFFFAOYSA-N 523.618 6.814 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82182107 ZMDHAYPBAZOCJV-UHFFFAOYSA-N 749.826 5.880 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCc3ccccc3)c2cc1OC 105125340 DZYOXXQJZQTRSR-UHFFFAOYSA-N 612.731 5.662 5 1 KKBF CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccc([N+](=O)[O-])cc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 169296551 NFIGDKGIHHMVDO-RYKMDJAISA-N 913.085 5.961 5 1 KKBF COC(=O)[C@@H](CC[S@@](C)=O)NC(=O)c1ccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc1 169305752 GZYSZSFUFXKXLZ-XPDWBEFFSA-N 910.065 10.389 5 1 KKBF CC[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)[C@@]1(c3ccccc3)CC[C@H](C(=O)OC3C[C@@H]4CC[C@H](C3)[N+]4(C)CC)c3ccccc31)C2 169355022 LIIILPIXOYWUHW-MCUCRAKMSA-N 600.844 6.256 5 1 KKBF COC(=O)c1cccc(-c2cc(-c3c4ccccc4c(C)c4ccccc34)cc(-c3cccc(C(=O)OC)n3)n2)n1 238808842 CXGCAVKNUAYDJI-UHFFFAOYSA-N 539.591 7.061 5 1 KKBF COc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 253731859 CECAKDDCVJSYQL-ABBDOZAXSA-N 887.134 7.731 5 1 KKBF Cn1c2ccccc2c(=Nc2ccc(NS(=O)(=O)c3ccc(Nc4cc[n+](C)cc4)cc3)cc2)c2ccc(N)cc21 377819864 NCZQCGAFVVSRSG-UHFFFAOYSA-O 561.691 5.515 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(F)ccc3-n3cnc4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587159045 LNAZMSJUEIJVQG-UHFFFAOYSA-N 582.547 6.990 5 1 KKBF C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587356285 JEDSWMNEOSROFZ-LBFFJNGHSA-N 510.517 6.376 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c(O)cc(C)c3c4c(C)cc(O)c5c(=O)c6c(O)cc(O)c7c8c(O)cc(O)c1c8c(c23)c(c54)c67 587475990 BHXFIDXCRBDKPT-RWYGWLOXSA-N 680.665 7.573 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1)c1cc(OCCCC(=O)O)ccc1-4 587599136 VZGMZOZPSOTYPT-WXFSFHBVSA-N 798.800 9.283 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)N1 587732867 KLLNQYMWVGNLSY-SHACYNPGSA-N 503.343 6.012 5 1 KKBF COc1ccc2c(c1O)OC(c1ccccc1)=C[C@]21N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963012870 HKCBAHTWDLUPLX-VHRGECNRSA-N 607.666 6.226 5 1 KKBF CCOc1ccc(NCC[C@]2(c3cccc([N+](=O)[O-])c3)c3c(ccc(F)c3F)C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963039461 OISWJGYUDBHRGH-ABJZOGFOSA-N 719.741 8.278 5 1 KKBF CCN(CC)C/N=c1\cc2n(-c3ccc(Cl)c(Cl)c3)c3ccccc3nc-2cc1Nc1ccc(Cl)c(Cl)c1 1911574988 MKFVVNPVGWBQHQ-YQCHCMBFSA-N 585.366 8.688 5 1 KKBF CC(C)=CC[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12C[C@H]1CC[C@@H](CC=C(C)CO)C2(C)C)C(C)(C)O 2356510887 PWASQOJWIJYLBJ-FAFMXUPYSA-N 705.124 13.570 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5sc(=O)cnc5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 2356592562 CIKJBUUPPXVFDE-ICQHNXFGSA-N 766.866 5.018 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)[C@@](C)(O)C1 2356706758 SHOZLVAFPCSDKR-PGGSINPMSA-N 626.922 10.078 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCCCN(C)c2ccccc2)cc1 4043946 GSAYOCDPJBWFRT-XNMGPUDCSA-N 536.032 5.049 5 1 KKBF C[C@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1 26498551 JGEGKUSUCAFTEW-ZRZAMGCNSA-N 515.702 5.509 5 1 KKBF COc1ccccc1C1(CNC(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1 26578165 IGGDYDYGUOVJQB-YTTGMZPUSA-N 583.689 6.226 5 1 KKBF O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3nc2c1)c1ccc([N+](=O)[O-])cc1 43063820 LYUOXCQTGBRHAY-UHFFFAOYSA-N 507.462 5.709 5 1 KKBF O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2c2nc3ccccc3n12 66259335 PJOYXBRADKJKEX-UHFFFAOYSA-N 521.168 6.334 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2cccc(Cl)c2)N1 102254570 OMISNKSCFWJCJB-QHCPKHFHSA-N 537.985 6.003 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccc(F)cc2)N1 102274035 BLENPBNAYKCQSA-QHCPKHFHSA-N 555.429 6.343 5 1 KKBF CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1 103214424 IJEBBPAASLZULC-UHFFFAOYSA-N 569.651 5.302 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105175545 DOEMPYFBRVVZEP-UHFFFAOYSA-N 535.526 5.964 5 1 KKBF CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O 114059771 ZOVNFSBFWVNYKG-HSZRJFAPSA-N 591.505 5.486 5 1 KKBF O=[N+]([O-])c1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C/CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C/CCCCN6[C@@H]43)C5)nccc12 169304267 CUSQBMIHIAALDG-NTGBUGRASA-N 593.772 6.764 5 1 KKBF CC(=O)O[C@@H]1CC[C@]2(CCCCCCCCCCCCCCOC[C@H](CO)NS(=O)(=O)O)O[C@H]1[C@@H](CCCCC/C=C/C(=O)OC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C)O2 207160111 TWUACFFFXUOLJU-BATQPQQESA-O 918.114 5.284 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586897040 WDNOBWPTYBGTNJ-UHFFFAOYSA-N 540.531 6.885 5 1 KKBF Cc1cc2[nH]c(C[C@H](Cc3csc4ccccc34)NC(=O)OCC3c4ccccc4-c4ccccc43)nc2cc1[N+](=O)[O-] 587034982 RBTMYZMYNCNIPI-QFIPXVFZSA-N 588.689 7.687 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cnc(Cl)[nH]c-4n3)c-2cc1F 587172251 DVJGQMUZGZWPTQ-UHFFFAOYSA-N 717.136 7.391 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C 587691625 HGDKIOLPVGBKTD-IZHWHUGBSA-N 503.799 6.593 5 1 KKBF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2ccc(-c3ccccc3)cc2)(c2ccc([N+](=O)[O-])cc2)N1 962627721 HPOBKWHLZRBJPV-RBJSKKJNSA-N 534.490 6.051 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]1(CCCC1OCC(C)(C)CO1)c1ccc([N+](=O)[O-])cc1 962990639 RZTZSWLPAZPNJX-PGUFJCEWSA-N 651.156 6.736 5 1 KKBF Cc1nn(CC(C)C)c(Cl)c1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216975 CSQHWBXBIAVASX-LBNVMWSVSA-N 676.082 6.373 5 1 KKBF CCOC(=O)[C@H](Sc1ncnc2c1nnn2Cc1ccccc1Cl)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231718 YMNDIWDUFPDPGH-NEGVYQQWSA-N 881.280 6.645 5 1 KKBF O=C(C[C@]1(C(F)(F)Br)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 963231813 ZIGOUEHKHXTKCD-OOOSNSGVSA-N 786.922 7.578 5 1 KKBF COc1cc(OC)c([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl 963236350 MHTPAFBZHIAZQB-ABYGYWHVSA-N 676.034 6.229 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C 2356462790 FMUTWECJHLYSSS-CJXWJHJYSA-N 705.124 13.427 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCc1ccc(OCC)cc1 4217145 STMBLMFIOGYZTG-IZZNHLLZSA-N 511.575 5.095 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cc(C(C)(C)C)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(C(C)(C)C)ccc3nc12 26402177 WZDAJRXTTIFQFL-UHFFFAOYSA-N 667.898 8.556 5 1 KKBF CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C 29246767 ZPNUDZSOWXKKAU-JOCHJYFZSA-N 687.745 5.004 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NC4CCCCC4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 82174169 UETQPVMASLDDQC-UHFFFAOYSA-N 517.611 6.604 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)[N+](C)([O-])CC3 85772801 AJTCZGKUKUDSJU-FYMKWHHZSA-N 624.734 6.872 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O 86023754 QOXCNWZDKKXAOL-UURWXIQNSA-N 636.914 6.879 5 1 KKBF in-man O=[N+]([O-])c1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc([N+](=O)[O-])ccc32)NCc2ccc(cc2)CN1 96923673 ZFLVLBGXPLRZKY-UHFFFAOYSA-P 584.636 6.019 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 98209422 FJOCMTHZSURUFA-JFQHNZPTSA-N 568.930 12.787 5 1 KKBF in-vitro CC[C@H](O)CNC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1cc(OC)c(OC)cc1[N+](=O)[O-] 104323732 KRENQCTXFBYQFL-FQEVSTJZSA-N 577.590 5.022 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)O 113970678 OASXWOCWKHLRRH-SCWSEQNSSA-N 566.702 6.905 5 1 KKBF COc1cc(C[C@H]2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3[C@@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 150338700 GBLRQXKSCRCLBZ-XGBWHYCWSA-N 1035.240 7.710 5 1 KKBF in-man CC(=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1[C@H](C)C(=O)CCC1(C)C)/C=C/[C@H]1[C@H](C)C(=O)CCC1(C)C 169362982 PJYHZSCGWKQKPK-LJBZTCNESA-N 568.886 10.835 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 169692203 MFGFAKSTFYWAKE-WEZIJMHWSA-N 609.723 6.232 5 1 KKBF FC(F)(F)c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc(C(F)(F)F)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253634965 WZFIEHXKZQVWLZ-QBZRDQADSA-N 903.024 9.734 5 1 KKBF C1=C[C@@H]([N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N@+]5([C@H]7C=CCCC7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)CCC1 253656651 WIHLVGZFKARCLL-HPPPXJSOSA-N 749.056 7.878 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N4)O6 263620781 NCYSEZCFZIFVEB-GDDVMSKLSA-N 900.035 6.670 5 1 KKBF in-vitro CC1=NC(C)=C(C(=O)O[C@H](C)CN(C)C[C@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 299810707 XICJUBHECCAKFW-KFZIEDKISA-N 579.650 5.325 5 1 KKBF CC(=O)N(C1=NN(C(C)=O)[C@H](c2cn(-c3ccc(Br)cc3)nc2-c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1 299865527 UDYSMYOHJHMNNO-SANMLTNESA-N 605.474 6.128 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3ccc(Br)c([N+](=O)[O-])c3[nH]1)C(=O)OC2 586915208 ILHSAVUBKANQNN-NYYWCZLTSA-N 516.348 5.048 5 1 KKBF CC(C)Cn1c(SCc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586965224 LXYMIISHTKCWNZ-UHFFFAOYSA-N 511.822 6.638 5 1 KKBF O=[N+]([O-])c1ccc2nc(C(Cc3ccccc3Br)Cc3ccccc3Br)[nH]c2c1 586977031 TUYUOEDJEUFQSL-UHFFFAOYSA-N 515.205 6.565 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@H]1[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 587469810 GBRCPCXMCXYXAA-UWBJMHDUSA-N 529.545 5.412 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 587680374 ISMUXGHYUZXHHQ-HWWMXSATSA-N 682.802 6.370 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c1 587748512 VHRSFYRPWKHEBS-NPMABZOXSA-N 515.335 5.699 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752315 QWMHJAGGMJHIMU-ZAMGYDSWSA-N 502.340 5.706 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1 587857574 RZDNXZKBNYHMAS-UHFFFAOYSA-N 536.759 5.739 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@H](C(=O)O)Cc2ccc(Oc5ccc(O)cc5)cc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 962931893 ZGEMOAOSVVBJSF-ZRHYOLTJSA-N 847.969 9.278 5 1 KKBF Cc1ccc(SCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963189060 OFFWUPSUZARQAG-HCJVMEMPSA-N 660.748 8.183 5 1 KKBF COc1c(OC[C@H](O)CN(C)Cc2ccccc2)cc2oc3cc(OC[C@H](O)CN(C)Cc4ccccc4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 1772635520 BPSBZTGFMLTAST-VSJLXWSYSA-N 764.960 7.421 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@]1(C)C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356407947 QHUMOJKEVAPSCY-FGZCHTQFSA-N 598.912 10.005 5 1 KKBF CO[C@H](C(N)=O)[C@H](NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)c(O)c2OC(C)C)cc1 2356815222 HPDAHGRYYHSHHB-VQIIKMDRSA-N 919.901 5.567 5 1 KKBF CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1 28342202 RJEWWPFKTYWTSS-MGBGTMOVSA-N 607.755 5.293 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 85561401 QVWRACPMDKXGCK-ZTWJFNKFSA-O 751.019 10.680 5 1 KKBF endogenous,in-man CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@@H]1OC1(C)C 85882570 CGHSLDCVYVQRJG-CQPKXNDHSA-N 552.887 11.839 5 1 KKBF endogenous,in-man O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(c5ccccc5)CC4)c(=O)c3c(-c3ccccc3)c12 96929808 HJVQULBMLWUABJ-UHFFFAOYSA-N 617.749 6.840 5 1 KKBF COc1ccc(N2C(=O)[C@H]3ON(Cc4ccc(CC(N)=O)cc4)[C@@H](c4c5ccccc5c(C)c5ccccc45)[C@@H]3C2=O)cc1 103015315 HCYWFEUHLIXYRJ-AFEGWXKPSA-N 585.660 5.385 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165258524 XHQBCIAJDSRBNK-UHFFFAOYSA-N 903.449 9.496 5 1 KKBF CC1(C)CC[C@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 473146767 DFOUHOBFXZOKEC-STGMVKKESA-N 607.832 7.773 5 1 KKBF Nc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1N 587172416 IJDUSUNCNYFARY-UHFFFAOYSA-N 710.745 7.161 5 1 KKBF Cc1ccc([C@@]2(c3ccc(Cl)c([N+](=O)[O-])c3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587324917 AYBRMTRZBWBLOF-XCZPVHLTSA-N 503.913 6.704 5 1 KKBF O=C1c2ccc(O)cc2O[C@@]2(c3ccccc3-c3ccc4c5ccc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)[C@@H]1c1ccc(F)cc1 587354229 PXCHGVRAJLVVIZ-GLYYOXEBSA-N 684.722 10.969 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1N1CCN(c2ccccc2)CC1 587578689 WTLVCRZSNZFRTC-OFSOJUDTSA-N 523.545 5.330 5 1 KKBF CCOC(=O)c1c(-c2cc(F)c(F)c(OC)c2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619493 HIGFTLOOQQVDKW-UHFFFAOYSA-N 579.509 5.155 5 1 KKBF O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657004 PJZXXQNMGWUCFG-UHFFFAOYSA-N 503.417 5.110 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825425 DDNXJBSYVHTKBX-YEOUIAPISA-N 670.581 10.550 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1 587860287 QDIDUGHJOCGLPP-UHFFFAOYSA-N 512.349 6.431 5 1 KKBF COc1cc2c(cc1OC)[C@](CCCC1OCC(C)(C)CO1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681135 TVVRWRDBSOIXAY-XIFFEERXSA-N 642.671 7.142 5 1 KKBF Cc1sc2c(c1C)CCN[C@@]21c2ccccc2-c2cc([N+](=O)[O-])c3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 963010356 NOCZARTUVGLZDS-HUESYALOSA-N 638.748 9.846 5 1 KKBF CC(=O)Oc1cc(C)c([C@H]2N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)c(C)c1 963032952 YBTMOUAKZZTXMI-SMCANUKXSA-N 531.612 5.466 5 1 KKBF COc1cc([C@@H]2NCCc3c(Cl)cc(Cl)cc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 963115514 AIQMRQOVACVJJC-QHCPKHFHSA-N 523.394 5.221 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2[N+](=O)[O-])N1C(C)=O 963316511 LNOFSMCIHBSSMF-XQNIWRTKSA-N 824.821 5.853 5 1 KKBF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@@](c2c3ccccc3cc3ccccc23)(C(F)(F)F)N1 963705277 QQXUDGCCELKSCB-XNMCCTNNSA-N 584.594 5.831 5 1 KKBF COc1ccc(Cn2c(-c3ccc(C)cc3)c(-c3ccc(C(F)(F)F)cc3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1 1772648445 VFQYVQUXCRDQRC-UHFFFAOYSA-N 544.529 7.628 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@@H](C)C[C@H](O)CC1(C)C 2356521699 ISCBDXCFSQTDNI-KMMDHRILSA-N 570.902 10.483 5 1 KKBF CCCCNC(=O)[C@@H](C1CCCCC1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023040 MYTLQLQUQLYWRO-XPSQVAKYSA-N 746.950 6.494 5 3 KKBF CCOc1ccccc1C1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccccc1Br 4153444 COLMRTKUWNXRHI-VWNXMTODSA-N 558.816 5.818 5 1 KKBF CC1(C)CC(=O)c2c(nc3c(ccc4ccccc43)c2-c2ccc(NC(=O)CCC(=O)Nc3ccc(-c4c5c(nc6c4ccc4ccccc46)CC(C)(C)CC5=O)cc3)cc2)C1 95549822 FDHSMUSOBSHUJT-UHFFFAOYSA-N 814.986 12.091 5 1 KKBF COC(=O)c1ccc2nc3n(C)c4ccc(Br)cc4c(NCCCNC(=O)Nc4ccccc4)c-3c2c1 103142064 OLNPYMNXDXIWSK-UHFFFAOYSA-N 560.452 6.004 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@H]1c1cccc([N+](=O)[O-])c1 169723537 JRQRYARPWHKGRF-FPOVZHCZSA-N 525.772 5.920 5 1 KKBF Brc1ccc(C[N@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@+]6(Cc7ccc(Br)cc7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)cc1 253680031 XDSPKYGOPLCTEA-IEMAQUMOSA-N 926.838 9.586 5 1 KKBF C[C@@H]1C=C[C@H](COC(=O)CCC(=O)O)[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@]513 299807648 GEUSMIQOELNUTK-FWJLXIAASA-N 920.894 16.586 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053445 CHSCZQREYVDJRU-CONSDPRKSA-N 578.503 8.238 5 1 KKBF Cc1cnc2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587171761 BBJBMBYRXAZXHP-UHFFFAOYSA-N 695.730 7.700 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1ccccc1 587221875 WKAMTFRHMFHTES-YTTGMZPUSA-N 581.584 6.364 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-] 587329523 YGFGHTYXERBTGV-JDXGNMNLSA-N 547.966 7.255 5 1 KKBF COc1cccc(-c2cc(Cc3c([N+](=O)[O-])ccc(OCc4ccccc4)c3F)nc3c2oc2ccccc23)c1 587360238 MQVVHTDJXMGXFR-UHFFFAOYSA-N 534.543 7.874 5 1 KKBF COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1COc1cc(F)ccc1[N+](=O)[O-] 587572062 RAGAVWZSSHBQBO-LEAFIULHSA-N 517.465 5.730 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2Cl)cc1[N+](=O)[O-] 587693992 KOGHRSGEGWEZBS-ODCWNRFASA-N 533.825 6.835 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587737951 IJPPDTCQELDVGE-NPMABZOXSA-N 597.222 6.304 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1N(C)c1cc3c(=O)c4ccccc4n(C)c3cc12 587771595 UHLBYYBYPOYFFG-NMEJYPJZSA-N 554.463 6.501 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943059 KBZRKRFKHLZYCX-BDINULGYSA-N 918.848 6.591 5 1 KKBF COc1cc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 962938370 VGAHDPMTZJCEHO-MLECYIRASA-N 687.101 6.192 5 1 KKBF Cc1ccc([C@]2(c3cccc4c3NCc3cc([N+](=O)[O-])ccc3O4)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963085653 RGGUVJDJNGHTAU-RIJXLCHNSA-N 915.892 10.869 5 1 KKBF O=C(O)[C@H]1Cc2cc(C(F)(F)F)c(Cl)cc2[C@@](c2ccc(Cl)nc2)(c2cccc([N+](=O)[O-])c2)N1 963180732 NTNKKFCQRYVCLE-NQIIRXRSSA-N 512.271 5.206 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(F)ccc2Oc2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225719 BAWBDUMDTIRELR-DITALETJSA-N 691.624 7.490 5 1 KKBF O=C(O)Cc1ccc([C@@]2(c3ccsc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963234043 LPSBUTARPRANMZ-UXCMTWRGSA-N 727.729 6.511 5 1 KKBF C[C@]1(c2cccc(C(=O)O)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239329 PZRSLJVNPGFCLR-UBOZLPQGSA-N 639.573 5.431 5 1 KKBF COc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)c3cc(OC)c(OC)cc3CCN2C(=O)C(=O)c2c[nH]c3ccccc23)cc1 963778814 UUBQHGWBWISCHY-UMSFTDKQSA-N 626.065 6.315 5 1 KKBF O=c1c2ccccc2c2ccc3c4c([N+](=O)[O-])cc5c6c(ccc(c7ccc1c2c73)c64)[C@]1(NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21)c1ccccc1-5 963818237 SVELBVDUDHVTJC-NLXJDERGSA-N 749.826 11.228 5 1 KKBF CC1=C[C@]2(C(C(=O)O)=CN1Nc1cccc([N+](=O)[O-])c1)c1cc(O)ccc1CCN2c1nc(Cl)nc2c1ncn2C(C)C 963914197 FRDZBGMDSPOEQT-GDLZYMKVSA-N 603.039 5.147 5 1 KKBF COc1cc(OC)c([C@@H](c2ccccc2)c2c(O)cc(O)c3c(=O)c4ccc(O)cc4oc23)cc1OC 1772616096 SQCQXUDUBWLQSI-RUZDIDTESA-N 500.503 5.269 5 1 KKBF COc1ccc(C[C@H](NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1857572768 NGGFVPGKKWDDJV-PMERELPUSA-N 753.617 5.646 5 1 KKBF CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCCCn3c(C)cnc3[N+](=O)[O-])n12 1857637557 OSERKVUUCFXBKS-UHFFFAOYSA-N 519.627 6.415 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(CO)CC[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356462073 DWXWYZRWDWRGBJ-QOZRZDGHSA-N 586.901 9.600 5 1 KKBF COc1cc(C[C@H](Cc2ccc3c(ccc4cc5ccccc5cc43)c2)C(=O)C[C@H](O)[C@@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356500627 YQXCNTGPTTZKQR-WVMOZGFBSA-N 693.840 8.726 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5sc(=O)cnc5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 2356592561 CIKJBUUPPXVFDE-GMFCHMOKSA-N 766.866 5.018 5 1 KKBF CCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(c2ccc(OC)cc2)[C@H]1C(=O)Nc1c(C)cccc1C 205862819 JRSLLOWCKGEDMH-NDEPHWFRSA-N 513.594 5.781 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC2CCCCC2)cc1OCc1ccccc1 2483981 ZSHJUVIOSCZHKD-UHFFFAOYSA-N 571.586 6.296 5 1 KKBF CC(C)CCCCCCCCCCCCCCC(=O)O[C@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451323 LKCGYKMSZBCFDL-RUZDIDTESA-N 534.741 9.203 5 1 KKBF biogenic Cc1nc2ccccc2c2ccc(NC(=O)NCCNC(=O)Nc3ccc4c(c3)c(C)nc3ccccc34)cc12 58599141 DGWPAUXMFXIWTQ-UHFFFAOYSA-N 528.616 6.649 5 1 KKBF CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC[N+](C)(C)C 68206914 OQHLTFVTCGVZLA-UHFFFAOYSA-O 516.584 5.776 5 1 KKBF O=C(O)[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 95612047 IOSSAAYKCDLWII-OUZREKFBSA-N 778.259 6.453 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C\C2=C[C@@H](C)[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 98209661 YRMDXLDAZBQLBK-KDXPEVFYSA-N 568.886 10.403 5 1 KKBF in-vitro CC[C@@H](C)[C@@H](CO)NC(=O)c1c(-c2ccc(OC)c(OCc3ccccc3)c2)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 104324323 MWWYSCHPMALVOS-WZONZLPQSA-N 580.037 6.295 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@H](c1cccc([N+](=O)[O-])c1)c1c-3[nH]c(=S)[nH]c1=O 150540341 RUGZHXXWBSLLRW-SZPZYZBQSA-N 626.636 5.359 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1 164121011 PIDSKOIAFWDZRH-UHFFFAOYSA-N 637.998 8.107 5 1 KKBF O[C@@H](C[C@@H]1CCCCN1)c1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c2cc(C(F)(F)F)ccc12 169337845 RUQOKFCHDQIVCV-ZBEGNZNMSA-N 511.198 8.191 5 1 KKBF O=C(Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)c5ccccc5)n4)n3NC(=O)c3cccc([N+](=O)[O-])c3)n2NC(=O)c2cccc([N+](=O)[O-])c2)cs1)c1ccccc1 169364255 QQGJWZHTMCHGQA-UHFFFAOYSA-N 975.049 6.895 5 1 KKBF O=C(CCN1CCCCC1)Nc1ccc2c(O)c3cc(NC(=O)CCN4CCCCC4)ccc3c(O)c2c1 169716217 GLCQEDPLNJSMAD-UHFFFAOYSA-N 518.658 5.033 5 1 KKBF N=c1ccc2c3ccc(N)cc3c(-c3ccccc3)n(CCCCCCc3cnnn3CCNc3c4c(nc5ccccc35)CCCC4)c-2c1 169718208 ISUOMOOYAOQQPZ-UHFFFAOYSA-N 660.870 8.408 5 1 KKBF in-vivo COc1cc2c(cc1OC)[C@@H](c1cccc([N+](=O)[O-])c1)N(CCCCCCc1cn(CCNc3c4c(nc5cc(Cl)ccc35)C[C@H]3C=C(C)C[C@H]4C3)nn1)CC2 253633309 KMVDTWJIMOFUSQ-CSJSJBAKSA-N 776.382 9.264 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCCCOC(=O)CC[N@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253690687 NHSFCICSTMONGY-USCOEVKYSA-N 821.109 8.680 5 1 KKBF Cc1cc(Br)c2[nH]c(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)nc2c1 586947912 BLQGMDQWGUZKKE-UHFFFAOYSA-N 501.362 5.318 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587046880 OGPNNEAZDVGYRQ-JOCHJYFZSA-N 636.330 7.928 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257168 WZZBLKOWUFCOMY-QATYDLGHSA-N 901.846 6.223 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4NC(=S)Nc1ccc([N+](=O)[O-])cc1 653735508 YTYGCFXWBCLGPV-SGAOCFLWSA-N 557.757 5.834 5 1 KKBF CC(=O)Oc1ccccc1[C@@]1(c2ccc(C(F)(F)F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241495 UVGAGTNNJZUECZ-GSSDHLSPSA-N 783.668 7.705 5 1 KKBF COc1ccccc1CN1CCC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s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c1ccc2cc3ccccc3cc2c1 2356831077 JLYMHWVYAPDSHN-OPXGZXDESA-N 762.132 9.981 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384679 OXKNPDBMCGNOGH-NDOUMJCMSA-N 900.039 7.644 5 3 KKBF O=C(CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N[C@H]1c2ccccc2CSc2ccccc21 13820568 CKCBNTPFARQMKX-NDEPHWFRSA-N 502.640 5.009 5 1 KKBF CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 14946775 OYQVQLRVPGEWPA-LJAQVGFWSA-N 609.701 5.404 5 1 KKBF CC1=NC(C)=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(Cc1ccccc1)c1ccccc1 26474663 NAYWWBULWPPHFW-PMERELPUSA-N 570.646 6.439 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 26642055 YQTAOHSPORUWMC-OWTDGCFZSA-N 594.712 6.041 5 1 KKBF CC[N+](C)(CCCCCC(=O)N1CCC(CCCC2CCN(C(=O)CCCCC[N+](C)(CC)Cc3ccccc3OC)CC2)CC1)Cc1ccccc1OC 49942500 JJSKTTNIOYMAJG-UHFFFAOYSA-N 763.165 9.105 5 1 KKBF COc1ccc(CNc2nc(NC[C@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)O)nc23)cc1OC 95547897 SPKWYHYWJKTONC-VXKWHMMOSA-N 772.820 5.428 5 1 KKBF COc1ccc(CCN2[C@@H]3CC[C@@H]2[C@H](N(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)C3)cc1OC 100806554 KQGTYMOGWVSLAQ-LGPLSSKUSA-N 561.635 5.124 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCCc3ccccc3F)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105191166 CVOMEKSIUDBHRF-UHFFFAOYSA-N 566.445 7.943 5 1 KKBF O=C(O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O 169308521 OSENISKCTMRQQR-UHFFFAOYSA-N 537.497 6.443 5 1 KKBF CN(C)C(=O)c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)n2c(O)csc2=O)cc1 169729283 QFHREYXLYNYTFA-DEOSSOPVSA-N 533.606 5.145 5 1 KKBF CC(C)=CCC[C@@H](C)CCC/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(/C)CCC[C@@H](C)CCC=C(C)C 238748841 GMJBUMYIDFXVIA-DIOYENGMSA-N 544.952 13.546 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC2(C)C)C(C)(C)C[C@H](O)C1 255259583 PNUMJYSPLIEPOC-KUUGKKQSSA-N 715.028 9.399 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(NC(=O)[C@@H](N)CCCCN)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299857090 CLELQCRRXAUQCR-COCZKOEFSA-N 931.162 9.278 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1 586947856 AKYKINWZKKQCNJ-UHFFFAOYSA-N 510.535 5.344 5 1 KKBF O=C(N[C@H](Cc1nc2cccc([N+](=O)[O-])c2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587034965 QPNRGZDFEMXYKA-NRFANRHFSA-N 574.662 7.378 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)[nH]c12 587273820 VIAAXUAELCTTPJ-UHFFFAOYSA-N 536.441 7.341 5 1 KKBF CNc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587338194 QZWASYSNJJARFM-GGXMVOPNSA-N 528.492 5.482 5 1 KKBF C[C@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587356288 JEDSWMNEOSROFZ-SPIWKVNUSA-N 510.517 6.376 5 1 KKBF Cn1cc([C@@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C=O 963218364 RSDKDRJUMDDHKM-WOGQQFDQSA-N 706.639 6.051 5 1 KKBF CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 1857541962 NCZSNNPQJJVVRC-MHZLTWQESA-N 593.036 5.621 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)[C@](C)(O)C1 2356351697 DMIZRPYRGXTGQW-CXGBCJOTSA-N 656.948 9.690 5 1 KKBF CC[N+](C)(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 3815492 PKKMIHJGXZABIL-UHFFFAOYSA-O 527.476 5.911 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4055459 KJVJUYUGLSWNSA-VWNXMTODSA-N 574.815 5.436 5 1 KKBF O=C(Nc1ccc2cc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3nc2c1)c1ccc(Cl)c(Cl)c1 43061635 IFYXNBDZGCIDOO-UHFFFAOYSA-N 555.248 8.506 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 64746308 NTMAKYGMVPHOLS-ZDGZTXTGSA-N 613.666 7.426 5 1 KKBF CC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c(OC(C)=O)c(CC=C(C)C)c(O)c3c(=O)c2c1 71294274 PKXJDDMCXDGNNA-UDWIEESQSA-N 532.633 7.246 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85561235 VZHJGZIHURTYOK-QAWGPBBZSA-O 829.133 12.349 5 1 KKBF endogenous,in-man O=C1c2ccccc2[C@@](OC[C@H]2CC[C@H](CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 101405089 KLCITVQDFSSVKO-KERYWQKISA-N 521.013 5.921 5 1 KKBF COc1ccccc1CNc1nc(N2CCC(CCCC3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)CC2)nc2cc(OC)c(OC)cc12 163915210 SLEIEWQOCTXVIS-UHFFFAOYSA-N 724.903 7.824 5 1 KKBF O[C@@H](C[C@H]1CCCCN1)c1cc2cc(C(F)(F)F)cc(C(F)(F)F)c2c2cc(Cl)c(Cl)cc12 169337863 CLWVBHOONGBPQC-XCLFUZPHSA-N 510.305 7.903 5 1 KKBF CCOC(=O)[C@@H](Cc1cc([N+](=O)[O-])c(Oc2ccc(OC)c(Cc3ccc(OC)c(C(C)C)c3)c2)c([N+](=O)[O-])c1)NC(=O)C(F)(F)F 206850769 GDKDVSLQKDESOO-HSZRJFAPSA-N 663.602 6.179 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3c4[nH]c5ccc([N+](=O)[O-])cc5c4[C@@H]4CC[C@H](C(C)(C)C)C[C@@H]4[C@@H]3C2=O)cc1 254129210 DGKFVZWKJNAMFW-MKHBTHFGSA-N 501.583 5.918 5 1 KKBF O=C(O)c1cc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586884190 OLZOMVURAQMDRN-OLLPXKMISA-N 506.558 6.313 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)cnc4[nH]3)c-2cc1F 587173045 RURPFQNERFSZIE-UHFFFAOYSA-N 760.599 8.154 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc([N+](=O)[O-])cnc2[nH]1)OCC1c2ccccc2-c2ccccc21 587180327 NBSJPLDUHGZLGL-XMMPIXPASA-N 773.325 6.603 5 1 KKBF O=C(N[C@]1(c2nc3c4ccccc4c4ccccc4c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237139 SMTYCOHZEUSSLB-RRHRGVEJSA-N 585.707 8.988 5 1 KKBF C[C@]1(Cc2c([N+](=O)[O-])ccc(OCc3ccccc3)c2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333322 NEYXHHOVDBZDOA-BHBYDHKZSA-N 531.511 6.518 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@@]41Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359321 YBQGMZHUCFGCQU-QHIUNZLJSA-N 642.638 8.743 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1[N+](=O)[O-] 587749540 ZGWCWJUBMUQPKH-JCQPUDPBSA-N 515.335 5.699 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587842328 DUECTPSYKSZVKS-OZAJXLCCSA-N 533.419 6.288 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587848537 XGVUYOFFRPOVFR-AMXDTQDGSA-N 552.263 7.034 5 1 KKBF COc1cc2c(cc1OC)[C@@](CCCC1OCC(C)(C)CO1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681130 TVVRWRDBSOIXAY-MGBGTMOVSA-N 642.671 7.142 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(-c3cccc(CO)n3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221044 JTXGKGLDYOOADI-WEZIJMHWSA-N 688.649 6.113 5 1 KKBF COC(=O)[C@]1(CC(=O)c2ccc(C)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236569 MQEGIBIVEUJQCW-GOOPYHEFSA-N 695.637 5.419 5 1 KKBF COc1cccc(CC[C@]2(c3ccccc3C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963239381 QIYKMJZFSXOXAL-OMGNGIFRSA-N 783.712 8.373 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356619399 GFPJSSAOISEBQL-LOGWAFOFSA-N 552.887 11.817 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356706353 CKFPEEHRWANUKZ-GYOJGHLZSA-N 655.020 11.491 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3cc(C4=C(Cc5ccc(O)c(OC)c5)CNC4=O)ccc3O)c2c1 2356717380 PXVHMBYUIBUMBP-UHFFFAOYSA-N 595.604 5.190 5 1 KKBF CCCCNC(=O)[C@@H](c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158657365 GUPZURGDJZGOCB-NDOUMJCMSA-N 830.983 6.944 5 3 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208752 XGZSHEWAETVFDP-FYYLOGMGSA-N 563.872 5.284 5 1 KKBF O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1 49605715 NNHIWLRLBCXPNZ-VZUCSPMQSA-N 533.456 5.096 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC 85561228 BFCSBEFTXQRIOJ-IMYLGOOQSA-O 831.149 12.573 5 1 KKBF endogenous,in-man CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 95543383 MSMPZIUSOLTPEU-JMUUXGIZSA-N 830.932 9.687 5 1 KKBF O=C(NCCc1cccc(F)c1)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 105163963 ZJBDUUYNUMQLQJ-UHFFFAOYSA-N 539.489 5.794 5 1 KKBF COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@@H](Cc3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 105488092 JTHMNHQWYMUBOV-ZIIROOFJSA-N 570.598 6.793 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 164100916 XQPUZVYRBNCGSY-UHFFFAOYSA-N 679.604 7.350 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69)C/C7=C/C 255262403 RICXRSDOHGUSIC-XESAXNJXSA-N 568.765 6.142 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 586948095 DOMVGLNIXLAXEQ-UHFFFAOYSA-N 598.062 5.702 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1 587053190 COLDCAOSMFTQGR-OAHLLOKOSA-N 535.704 5.913 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c12 587077367 SEJXTLMALXXYGT-PTNGSMBKSA-N 531.797 7.589 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587108375 POUJRCIDIAEUOC-LHEWISCISA-N 781.743 9.686 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587694868 IIVFLTWKDIGVCD-WIUDPPPLSA-N 523.790 5.335 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587746067 IWOHYPVTUNALTJ-ODCWNRFASA-N 515.379 6.016 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587854923 USUYSUWGXCDFLC-HWRSSNJWSA-N 579.923 6.731 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(OCC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962667204 BRPIIUVYBSEHQN-YTTGMZPUSA-N 650.606 6.689 5 1 KKBF CN(c1ccccc1)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]([C@@H](O)CC(=O)O)N2C(=O)OC(C)(C)C)cc1[N+](=O)[O-] 963064238 DRXBOJQTRBSDSJ-VWYPKUQYSA-N 586.645 5.931 5 1 KKBF O=C1c2ccccc2[C@@]2(c3ccc(F)cc3C[C@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963102852 GFBGEDJUGMTJSJ-KCEHZKJRSA-N 530.559 6.134 5 1 KKBF C[C@]1(c2ccccc2NS(=O)(=O)c2ccccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224749 MTBZEBJPSOWYFA-PLGUFQJHSA-N 785.187 7.187 5 1 KKBF CCOc1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1F 963243115 ZTAZXPINNXYUFF-LITSAYRRSA-N 643.580 6.096 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1c(Sc3ccc(C(C)C)cc3)n(C)c3ccc([N+](=O)[O-])cc13)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963795463 GJUTVQFWKDSTGC-PSXMRANNSA-N 688.806 8.217 5 1 KKBF COc1cc(C[C@H](C)[C@H](C)Cc2ccc(OC(=O)c3ccccc3[N+](=O)[O-])c(OC)c2)ccc1OC(=O)c1ccccc1[N+](=O)[O-] 1772653478 QNHCMDWSZYIZOO-SZPZYZBQSA-N 628.634 7.016 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(F)cc3)c2c1 1857746648 VDMWTOFCGTVKIU-HHHXNRCGSA-N 510.034 6.077 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356625060 YLUSVJDFTAATNS-NHMWQTKXSA-N 600.884 8.970 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C 2356706734 RNQDFWZVKBSPOZ-XHFCRVKJSA-N 584.885 9.518 5 1 KKBF CCOc1cc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)ccc1OC 2480809 OASHXHGOVDJKSY-UHFFFAOYSA-N 561.547 5.034 5 1 KKBF Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=N\CCCNC2CCCCC2)cc1 27637225 UHDFTKSSVGWBIJ-USLOJTSYSA-N 529.732 7.704 5 1 KKBF O=C(O)C1CCN(c2cc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 27869265 GZXGHYAOISVEGT-UHFFFAOYSA-N 560.495 5.256 5 1 KKBF Cc1onc(-c2ccc(CC(=O)O)cc2Cl)c1COCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 37866926 AYOXOSLQDVPREQ-UHFFFAOYSA-N 514.840 5.453 5 1 KKBF COc1cc2oc(=O)ccc2cc1[C@H](C=C(C)C)c1c(OC)cc2c(c1O)c(=O)c1ccc(O)c(OC)c1n2C 85561906 SVXRUUBPUPCCBL-IBGZPJMESA-N 543.572 5.333 5 1 KKBF CC(C)[C@@H]1[C@@H](O)C[C@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 169358174 CSAXWNVQLFZOIN-OIUJBROFSA-N 876.929 17.746 5 1 KKBF C1=C2C[N@+]3(Cc4ccccc4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccccc5)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@H]24)[C@@H]13 253632894 IXWVDIIFVCHSRO-HCORARBPSA-N 767.030 7.697 5 1 KKBF CC(/C=C\[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C 255269513 SZCBXWMUOPQSOX-ZXSKHIQKSA-N 600.884 8.970 5 1 KKBF COc1ccc(C2=NN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c2c1C=CC(C)(C)O2 299868027 ZGEJFPYYZGSJMI-DEOSSOPVSA-N 609.657 5.353 5 1 KKBF CCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618494 SORRGAXLGOUPPZ-UHFFFAOYSA-N 520.394 6.422 5 1 KKBF CCOC(=O)CCc1[nH]c2cccc([N+](=O)[O-])c2c1[C@]1(O)C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]42Cl 587645531 YFZNGTPBIBRNGB-JYYMYXJASA-N 752.904 6.822 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587748378 WRPWZXOXBYIFQM-BGJPBQGDSA-N 508.388 6.117 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1cc(O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(O)cc1C4=O 587830511 CRHUJBGHBZHYSI-ZUDGJFPWSA-N 628.497 8.324 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719416 TWDUHNDDYCJPCM-FSIDITGBSA-N 680.752 7.265 5 1 KKBF CCOC(=O)CCCCCC[C@]1(c2cc3ccccc3c3ccccc23)c2[nH]c3ccccc3c2C[C@@H]([C@@H](O)CC(=O)O)N1C(=O)OC(C)(C)C 963065142 LBXYWMUQEGOHAR-KVZRGUCQSA-N 692.853 8.619 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](Cn2c3c(c(=O)n4ncnc24)CCCC3)(c2ccc(Br)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223792 MHCUDLXJAFNPGM-NYQVQDRLSA-N 862.650 6.259 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1C(C)=O 963316878 NZMAKQHBRMXKEL-DEDOGFMKSA-N 772.711 5.506 5 1 KKBF COc1ccc([C@H]2CC(=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)cc1OC 1857654014 GVNJEIMZNOZSIJ-MRXNPFEDSA-N 503.551 5.519 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@H](CC=C(C)C)C(C)(C)O 2356524405 DBNMXBPBTSCRMV-SJARJILFSA-N 623.022 13.715 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4274787 LZVFVRQJGTXCCK-VXKWHMMOSA-N 527.927 6.477 5 1 KKBF O=C(O)c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[N+](=O)[O-])cc1 13589484 SLZFPZKLQCZYDD-UHFFFAOYSA-N 500.477 5.251 5 1 KKBF N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 29320331 HRKYQBGXXFFONM-SSRTYMPSSA-N 668.628 7.265 5 1 KKBF CCc1c2[n+](cc3c(OCc4cc([N+](=O)[O-])ccc4OC)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2 44430449 SPXBTCHZKWZFJN-UHFFFAOYSA-N 531.585 5.434 5 1 KKBF CN(C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1ccc([N+](=O)[O-])cc1)C1CCCCC1 82149059 BUWPJQZYMPPYFX-UHFFFAOYSA-N 513.520 6.087 5 1 KKBF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(NCCc3ccccc3OC)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149300 QELIRIWDFQIDTD-PMACEKPBSA-N 503.603 5.366 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C/C=C(\C)CC/C=C(\C)CO 85511794 IFTRFNLCKUZSNG-CJJJABDTSA-N 552.887 11.910 5 1 KKBF biogenic,in-vitro CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560010 MYWHURBVYAKZKD-FRPVHTQQSA-O 757.067 11.352 5 1 KKBF endogenous,in-man CC(C)=CCC/C(C)=C\CC/C(C)=C/C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C)CC/C=C(/C)CC[C@@H]1OC1(C)C 85924877 WQKGZVZKMBRSEI-HCYWRPMBSA-N 556.919 12.597 5 1 KKBF endogenous,in-man c1cc2nc3c4ccc5cc6cc(ccc6nc53)CNCCNCCNCc3ccc5nc6c(ccc7cc8cc(ccc8nc76)CNCCNCCNCc1cc2c4)cc5c3 96284093 VAUSMGHXWKWHEM-UHFFFAOYSA-N 815.042 7.744 5 1 KKBF OS(O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(O)(O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(O)(O)O)cc4)c4nc(c(-c5ccc(S(O)(O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150345453 OVPFWIRROXFHGQ-UHFFFAOYSA-N 943.072 13.654 5 1 KKBF in-vivo COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@@H]1c1cccc([N+](=O)[O-])c1 169723534 JRQRYARPWHKGRF-TZIWHRDSSA-N 525.772 5.920 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)N2)O4 299807681 WXYXOLOYHINIBZ-ZVEHIWFXSA-O 797.963 6.121 5 1 KKBF Cc1cccc(N2C(=O)[C@@H]3ON([C@H](C(N)=O)c4ccccc4)[C@H](c4c5ccccc5c(Cl)c5ccccc45)[C@H]3C2=O)c1C 299814720 SXUMLEVGKFCHDK-IMRLWEKHSA-N 590.079 6.336 5 1 KKBF COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-] 299822948 RDZPGHUQXAWIOQ-UHFFFAOYSA-N 514.945 5.919 5 1 KKBF CC(C)=CCC[C@H](c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586903252 ORGFQKSNBUNRHX-IYUNLOOISA-N 591.812 9.550 5 1 KKBF COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O[C@@H]1O[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H](O)[C@H](O)[C@H]1O 586998631 MQZYWAZIZZOXQH-SPAFBDMYSA-N 722.552 5.395 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3csc4nc(-c5ccc(F)cc5)cn34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587165702 APXQJVGKJPNOOK-UHFFFAOYSA-N 602.603 6.951 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)cc2)c(OC)c1 587221201 UDUILQHSTRBTSB-QNGWXLTQSA-N 674.685 7.835 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587339175 FIYRAHOZTKTBSJ-TVUVPAEISA-N 581.552 5.992 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(Cc3ccccc3)c2c1 587619958 MREAIWBLVWQMSY-UHFFFAOYSA-N 505.474 5.495 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc(C)cc1[N+](=O)[O-] 587745168 GNKIOJOCXCILBQ-MQNRADLISA-N 515.379 6.016 5 1 KKBF O=c1c2ccccc2c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)[C@]1(c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1ccccc1-5 962631164 DDHKGWBNDHAISB-JLTLIHONSA-N 690.846 10.861 5 1 KKBF c1ccc(N2CCC(Cc3nc4cc5ccccc5cc4nc3CN3CCN(c4ccccn4)CC3)CC2)nc1 1772622930 DSBATPNQYCLSBP-UHFFFAOYSA-N 529.692 5.354 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356620677 BHCRLQHBUDRLQM-XGEXKBAQSA-N 600.884 8.489 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@@H](CC=C(C)C)C(C)(C)O)C(C)(C)O 2356706381 DBVNNKGZPLOLDX-JYHRMSDVSA-N 707.140 14.268 5 1 KKBF CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)C3)cc2)cc1 72128786 UOBHIIDULFDXMY-LJAQVGFWSA-N 683.787 5.130 5 3 KKBF O=c1oc2c(c(O)c1[C@@H](c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2 13761638 FHLKWABDKZNSCT-XMMPIXPASA-N 524.595 5.255 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2c3[nH]c4ccccc4c3[C@H]3CC[C@H](C(C)(C)C)C[C@@H]3[C@H]2C1=O 17253532 KJUKQSBCDHJAIR-SUMIWLGRSA-N 501.583 5.918 5 1 KKBF COC(C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)OC 27646574 LUJRCQYMCVCAET-UQRQXUALSA-N 519.432 6.700 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@H](CO)CO[P@@](=O)(O)OCC[N+](C)(C)C)C(C)(C)CCC1 49952404 DIXAJGKTCWDVQY-TUQLLQEQSA-O 672.864 8.267 5 1 KKBF COc1cccc2c1CCC[C@@H]2CCCN1CCN(C2CCN(CCCCCCNc3ccc([N+](=O)[O-])c4nonc34)CC2)CC1 72181301 ZNAHVWKMCCDTQB-HHHXNRCGSA-N 633.838 6.094 5 1 KKBF C/C=C(\C)CC/C(C)=C/CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C1=C(C)CCCC1(C)C 95919479 OXPQJSVMVIIPNK-RMJWFYLVSA-N 538.904 12.996 5 1 KKBF biogenic,in-vitro O=C(Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1cnc2ccccc2n1 96927662 WKDRROKYZWTIOB-UHFFFAOYSA-N 785.911 12.519 5 1 KKBF O=C(O)c1c(=O)c2cc(F)c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc2n2c1sc1ccccc12 101145065 RPKALAPYIUPQRW-SSEXGKCCSA-N 598.099 7.070 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)c4cccc(C)c4[N+](=O)[O-])C3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105133366 BNAPCWSHBZWFKS-LJQANCHMSA-N 591.068 5.446 5 1 KKBF CCN(CC)CCOc1cc2oc3cc(OCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 148459643 NHIKOSFZGAEZMU-UHFFFAOYSA-N 608.820 7.119 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCc3cccc(C(F)(F)F)c3)c2cc1OC 164045619 XZRGECMYWMXRAR-QHCPKHFHSA-N 638.647 5.904 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3 238742873 KZQOMXKLASFQRY-JSOSNVBQSA-N 637.797 7.307 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCOC(=O)CCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253639232 UYVYEEQYDIESJM-DUIFZUSOSA-N 823.037 6.663 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)c1=O)c(CC)c5C)C([C@H](C)OCCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC 253686203 JSLMVHHLHJHMIH-NLWFUCQPSA-N 735.970 9.164 5 1 KKBF Brc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253734004 IPKLOQHQTQMRCV-XZKJTJNKSA-N 924.822 9.222 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]2[C@H](C)C[C@H](O)CC2(C)C)C(C)(C)C=CC1 263638899 XWCDDBQYPIYKQE-JSRNCUDBSA-N 552.887 11.288 5 1 KKBF CCC(=O)O[C@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)C(C)C 586922904 YMPYTTZUGXEHNM-FLSIJZBPSA-N 725.780 8.102 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 586923421 UEVPHBBNBSUIBF-SSEXGKCCSA-N 685.630 7.093 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587201098 VBZUBIDIXONNDF-RWYGWLOXSA-N 727.821 8.892 5 1 KKBF C[C@@]1(c2cc(C(=O)C(Cl)(Cl)Cl)[nH]c2[N+](=O)[O-])Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587542520 HICGHLJVCNNEBM-YWZLYKJASA-N 511.701 5.058 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)cc([N+](=O)[O-])c3O)c(C)c2c1 587617872 LNGSCAJKGPSZGV-UHFFFAOYSA-N 577.369 5.237 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccccc2[N+](=O)[O-])cc1 587621096 NVKHGKDOHOYORF-UHFFFAOYSA-N 574.571 6.136 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587692459 KTJIXBAIYKJVTL-YTEVENLXSA-N 510.190 6.629 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)cc2Cl)cc1[N+](=O)[O-] 587692862 IEFJPGWXFAZDHO-ODCWNRFASA-N 533.825 6.835 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587745144 GMQZFBADSZPZMO-PVPMGCCUSA-N 535.369 6.492 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@]12C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 963068989 RASPSGBVPZEOMO-QXZTVKNISA-N 910.481 7.110 5 1 KKBF COc1cc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)c1OCc1ccc(Cl)cc1Cl 963217954 DVVGYFUBZTUMTA-VBTAUBHQSA-N 865.473 9.215 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@H](c2ccc3ccc4cccc5ccc2c3c45)N1C(=O)OCC1c2ccccc2-c2ccccc21 963350216 AITXKUTUXZLLHT-DFUITMLUSA-N 629.712 8.728 5 1 KKBF COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)c4ccc([N+](=O)[O-])cc4)C(C)(C)[C@@H]3CC[C@]12C 1857558309 SWARJTPETXTLHG-LBPJEAKVSA-N 641.890 8.122 5 1 KKBF CC(C=CC=C(C)C=CC=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@@H](C)C(=O)CCC1(C)C 2356640987 AFLAULKQNLOXKW-LQDUMDOSSA-N 594.924 11.392 5 1 KKBF Cc1ccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6cc(C)ccc6nc45)cccc3cc2c1 26403779 GGAAVEZRMDCASY-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF Cn1c(SCCCCNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc(-c2ccccc2)c1-c1ccccc1 49723357 NNDUNYYSKZEBPM-UHFFFAOYSA-N 531.594 5.873 5 1 KKBF CCc1c(C)c2cc3nc(cc4nc(cc5cc(C)c(cc1[nH]2)[nH]5)C(C)=C4CCC(=O)O)C(CCC(=O)O)=C3C 49757197 RPGADSJJZKZNRJ-UHFFFAOYSA-N 538.648 7.085 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2Cl)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549737 BKXPSTDRLRHBDC-JIYSQGDMSA-N 596.039 5.967 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2Cl)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 73219838 OKHRNAOCKKMZOM-QYDRJVAWSA-N 578.046 5.011 5 1 KKBF Fc1cccc2c1nc(OCC1CCN(CCCc3ccc(I)cc3)CC1)c1cccnc12 95580219 GDRLBCZDGQFDCZ-UHFFFAOYSA-N 555.435 6.250 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165343472 VVUIIGFUKPTYGY-UHFFFAOYSA-N 877.892 8.343 5 1 KKBF COc1ccc(CNc2nc(NC[C@@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccc([N+](=O)[O-])cc4)nc23)cc1OC 169348654 FSBHWHWZFXSUFK-WMPKNSHKSA-N 936.940 7.593 5 1 KKBF CCC[N@@+]12CC[C@@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@+]6(CCC)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 253898294 RZXCKNVSSZPLGB-NNFQOHPTSA-N 670.942 6.116 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)c3cc(Br)ccc3n2)c1 587001201 DBEXUQHKNRMYLR-FNORWQNLSA-N 519.330 6.767 5 1 KKBF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587058890 RZARSCUXUNEUFL-LLVKDONJSA-N 523.170 7.473 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587710775 DYHHGGOPELIQHQ-IPQOISQHSA-N 541.364 7.290 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962682284 WDRSGJYMZOTFED-NDEPHWFRSA-N 673.507 8.332 5 1 KKBF COc1cc([C@H]2c3ccsc3CCN2Cc2ccco2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 962719082 XFUFZYGQEQXZRI-VWLOTQADSA-N 507.524 6.106 5 1 KKBF C[C@@]1([C@@H]2C[C@H]2c2ccc(Br)cc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222463 YSSOSTJEKXYJBX-PUPFJUJUSA-N 732.515 7.390 5 1 KKBF COC(=O)[C@@H]1C(=O)N[C@H](c2ccc(Br)cc2)C[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963231681 YKWAKXCPHGJJAY-WQPGJQTLSA-N 801.559 5.477 5 1 KKBF O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1Cc2ccccc2[C@](c2c3ccccc3cc3ccccc23)(C(F)(F)F)N1 963705276 QQXUDGCCELKSCB-DWDWHFOYSA-N 584.594 5.831 5 1 KKBF CC(=O)N1N=C(Cn2cc(-c3nn(-c4ccncc4)cc3-c3nnnn3-c3ccc([N+](=O)[O-])cc3)c3cc(Cl)ccc32)O[C@]1(C)c1ccc(C(F)(F)F)cc1 1857600453 VOMYSKIKIIAUBN-PGUFJCEWSA-N 768.116 7.177 5 1 KKBF O=C(NCc1ccc(Cl)cc1)c1ccc([C@@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857773044 POVNTXOTUBUGNB-NDEPHWFRSA-N 558.059 6.949 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(O)cc54)c2C)O[C@H]31 2356865640 WCRMVPMXNNIFLL-YYFXGUOYSA-N 594.660 7.215 5 1 KKBF CCO[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654202 ZPMOAAXFBGMSIP-LOSJGSFVSA-N 546.432 6.789 5 1 KKBF Cc1ccc(Cl)c2nc3cccc(C(=O)NCCNCCNCCNC(=O)c4cccc5nc6c(Cl)ccc(C)c6nc45)c3nc12 29211906 SUGMRYLGIQPWTI-UHFFFAOYSA-N 655.590 5.142 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCCC6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 95539889 OAPSNAJHSNYHAG-UHFFFAOYSA-P 761.027 9.149 5 1 KKBF in-vitro COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 101389866 HRGNDIHLYLURNE-SKVJQKLOSA-N 587.589 5.141 5 1 KKBF CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1 103073092 MDLMQLDIHDGYHP-ZPJBFSETSA-N 502.641 6.379 5 1 KKBF CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 103942712 FBYRIOLLVVNZKA-LLPSGROKSA-N 609.723 6.858 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NCCCc3ccccc3)c2cc1OC 105132642 SBIXHCWRPUWHHF-VWLOTQADSA-N 598.704 5.318 5 1 KKBF C1=C2C[N+]3(CC4CC4)CC[C@]45c6ccccc6N6[C@H]4[C@H]([C@@H]2C[C@H]53)[C@H](OC1)N1c2ccccc2[C@]23CC[N+]4(CC5CC5)CC5=CCO[C@@H]6[C@H]([C@@H]5C[C@@H]24)[C@@H]13 169349661 ZVZHUNXKUZKLQG-NDCXLCSRSA-N 694.964 6.116 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)Cc1nc2c3cccnc3c3ncccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 586997512 SNICWAAOELBZQE-DEOSSOPVSA-N 654.568 8.114 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)cc1 587002620 MILSSRASNRRTCE-POHAHGRESA-N 515.367 7.018 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587035887 VQXPRJVNALNWII-UHFFFAOYSA-N 589.496 8.241 5 1 KKBF O=[N+]([O-])c1cc(Cl)cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c1F 587140297 XWALAUVWFBMYKD-UHFFFAOYSA-N 514.844 5.750 5 1 KKBF CC(C)C(=O)Nc1cc2ccccc2cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587246506 BKWOIHGCRWLHOV-UHFFFAOYSA-N 583.600 7.260 5 1 KKBF C[C@]1(c2ccc(OCc3ccc(F)cc3)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328498 AUCPHVYKXDIXDL-XRKRLSELSA-N 517.484 6.432 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587586221 JJSFIRKIDQSDQA-JUSQIDAASA-N 998.095 8.395 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Br)cc2)(c2ccc([N+](=O)[O-])cc2)N1 587680425 NZQGETGLCBIGNJ-DMZKTXOQSA-N 520.196 6.085 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@@]3(C)N[C@@H](C)Cc4ccc(F)c(Br)c43)c2)cccc1[N+](=O)[O-] 587749003 ZKYJVMLAWUYOMW-HWRSSNJWSA-N 512.379 5.855 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(c3ccccc3N(C)c3cc4c(=O)c5ccccc5n(C)c4cc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681098 SXSKWUUDUHCZCU-KDXMTYKHSA-N 675.707 7.799 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@@H](c2cc(I)c(O)c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963199228 PSRILAARYMZJPS-AZGAKELHSA-N 652.397 5.848 5 1 KKBF O=C1CCC(C2CCC3(CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963241566 VVDDVPUGNALUPS-WPTSTHKHSA-N 669.687 6.614 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C=C(C)[C@H](O)CC1(C)C 2356540640 FJHBOVDFOQMZRV-KAVYFVQBSA-N 568.886 10.403 5 1 KKBF Oc1ccc([C@@H]2Oc3cc4c(cc3[C@@H]2c2cc(O)cc(O)c2)cc2c3c(c(O)cc(O)c34)[C@@H](c3ccc(O)cc3)[C@H]2c2cc(O)cc(O)c2)cc1 2356599020 KIIUAQZEFIVUKI-VEZYWKGHSA-N 678.693 8.181 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)cc1 4045008 JOCZLKFPCWZDPE-BDYUSTAISA-N 535.044 6.020 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5oc34)cc2)cc1OC 26493628 CBWZBPIGINMFPR-UHFFFAOYSA-N 552.627 5.769 5 1 KKBF CC1(C)CC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC(C)(C)N1 27648338 GTOIWWJVHWNNMO-PNFNHJRFSA-N 570.568 8.391 5 1 KKBF CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)C3CCN(Cc4ccccc4)CC3)cc21 28237696 TWLQCKRQGUDZJI-JLHYYAGUSA-N 524.621 5.215 5 1 KKBF CCCN1CCN([C@@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28638427 NMOVOVWKUWAIJQ-YHASELAHSA-N 697.792 7.445 5 1 KKBF CCCCCCN(CCCCCSc1nc2ccc([N+](=O)[O-])cc2[nH]1)C(=O)Nc1ccc(F)cc1F 29461911 HSGUKJUHGOFKLQ-UHFFFAOYSA-N 519.618 7.126 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85560967 XWLLJQQNSJHASH-ITHLTLCDSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@@H]8CC[C@@H](C7)N8C)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296896 UCJADMBSBUCTMC-JMJITWMCSA-N 925.045 5.938 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714264 AAPCGZPFZUDSDS-PXJZQJOASA-N 581.740 7.477 5 1 KKBF Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)[C@](O)(C(F)(F)F)[C@@]4(O)C(F)(F)F)C=C3)c1 253805181 JYWNDZXJYUHEKV-NDOUMJCMSA-N 848.756 10.176 5 1 KKBF COc1cc2nc(C)n(-c3ccccc3Cn3cc(-c4cc5ccccc5c5ccccc45)nn3)c(=O)c2cc1OC 299868235 ZJSINBIIIHCHCX-UHFFFAOYSA-N 553.622 6.325 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587107930 NMXSUAGQMIADOO-SANMLTNESA-N 651.439 8.075 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587257956 UQFMRXAKFNUGKM-DHMWWSMLSA-N 867.947 5.369 5 1 KKBF CC(C)CCOc1cc2nc([C@@H](Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@H](C)O)[nH]c2cc1Br 587264590 NWRUKTSAPNSXNM-ODXCJYRJSA-N 522.356 5.101 5 1 KKBF Nc1c([C@]2(c3ccc(Br)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)oc2cc([N+](=O)[O-])ccc12 587545472 MPVCTUBIAYBWDB-NEKDWFFYSA-N 573.355 6.297 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587601388 DCWJGLGMIIOCOH-PCZUCLNZSA-N 668.704 10.433 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c(C(=O)OC)c5[nH]c(cc1n2)c(C)c5C(=O)OC)C(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 653895756 JHCUAVCNTUBOHD-RLNCNTCBSA-N 879.920 5.648 5 1 KKBF C[C@@]1(c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963069345 GVFAARJTDXTZFW-JGBHCADMSA-N 804.667 8.713 5 1 KKBF CCOC(=O)c1ccccc1[C@]1(c2cccc([N+](=O)[O-])c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963193286 ZOHRUTGNHRUTST-DHLKQENFSA-N 548.901 5.335 5 1 KKBF COC(=O)c1cccc(COc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c1 963226717 POHANIVDKJLYBJ-LRHLLKFHSA-N 745.697 6.924 5 1 KKBF O=[N+]([O-])c1cccc([C@@]2(c3ccc(Br)cc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963816985 IWWNZQRVKRVQMX-SSEXGKCCSA-N 554.444 6.855 5 1 KKBF CC[C@]1(NC(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 1772641927 IMEPSSPAMAMEME-WABPRILISA-N 959.110 5.337 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)NCC(=O)CCC(=O)O)[C@@H]4C)c(C)c3[C@@H](C)OCCOC 1857547585 KUQYNZSSNJWKLG-WBWMCNGVSA-N 723.871 6.953 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCC(=O)C1(C)C 2356380278 YXPMCBGFLULSGQ-UHFFFAOYSA-N 550.871 11.785 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C1=C2C(C)(C)C[C@H](O)C[C@@]2(C)OC1 2356575163 CYOFIOWDSAGDAB-YKCFWKRISA-N 584.885 9.616 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)C)=C4C)c([C@@H](C)O)c3C)[C@H]1C 2356831799 JRVXZNVLZRRCDL-NUHNATIRSA-N 785.086 12.330 5 1 KKBF O=C1C(=Cc2ccccc2)S[C@]2(SC(c3cccs3)=NN2c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 2356857317 PSPQSKYDILSWKF-MHZLTWQESA-N 542.667 7.004 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CCN(CC3)CC4)cc2)[C@H]1O 3970927 SFAVZTHAIYYBKR-VSJLXWSYSA-N 626.928 5.705 5 1 KKBF in-vivo CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCCN(C)c1ccccc1 4080405 NDKHTXQTLZOQOT-LOSJGSFVSA-N 501.027 5.905 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H](O)[C@](C)(O)CCC=C(C)C 40164402 BMVRDJXDSMPZGO-FTZRHMSYSA-N 570.902 11.104 5 1 KKBF endogenous,in-man CCN(CC)C[C@@H](O)COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC 53297957 NTLXKILPMUNMSW-HXUWFJFHSA-N 539.669 5.465 5 1 KKBF COc1ccccc1CNCCCCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCCCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 95616266 AYCYHOMGOZVSAG-UHFFFAOYSA-N 789.030 8.124 5 1 KKBF O=C(NCc1ccc(-c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 96300120 YZINASHKXHZHNQ-UHFFFAOYSA-N 674.065 7.020 5 1 KKBF O=C(Nc1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 96923126 PIPDRBAGHPBTMW-UHFFFAOYSA-N 502.840 6.598 5 1 KKBF O=C(O)COc1ccc(-c2c3nc(c(-c4ccc(OCC(=O)O)cc4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1 150592200 AEBMAHXRSUIIPX-UHFFFAOYSA-N 870.961 11.181 5 1 KKBF COc1cccc2c(=O)c3c(OC)cc4c(c3oc12)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150621646 SRWOEDAVVYEURV-VQKGBTERSA-N 732.779 5.874 5 1 KKBF COc1cccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)c1 165337561 JPTFPGHJBJAWQL-UHFFFAOYSA-N 826.372 7.996 5 1 KKBF CN(C)CCN1CCN(C2=Nc3ccccc3[C@@H](CC(=O)NCc3ccc([N+](=O)[O-])cc3)N2c2ccc(-c3ccccc3)cc2)CC1 169307073 YAVYWHOJVLHGMF-PGUFJCEWSA-N 631.781 5.696 5 1 KKBF COc1cc(OC)c2c(c1)c(-c1c(OC)cc(OC)c3c(O)c4c(=O)cc(C)oc4cc13)c(O)c1c(=O)cc(C)oc12 238744939 QCOIUTDXNOFYHW-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(C)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@+]1(C)CC1CC1)[C@H]2O5 473182912 AKPVGOXFKIVLEA-WRDUJJSFSA-O 516.702 5.287 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586923319 QTSUMGIPDAKONN-MUUNZHRXSA-N 648.996 7.038 5 1 KKBF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC1 587090943 CPXAZNSFIPJTAQ-UHFFFAOYSA-N 653.610 6.650 5 1 KKBF Cc1ccc2c3c(cc(C[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]4C(=O)Oc5ccccc5C4=O)nc13)-c1ccccc1C2=O 587097791 KLOXSPFTWTZPDY-PDDLMNHVSA-N 554.558 6.407 5 1 KKBF COC(=O)c1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cn1 587172626 ITLGIYJYQUVVKC-UHFFFAOYSA-N 739.739 7.178 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c1c(C)nn2C 587863114 RAXNJYBEDOIIEQ-UHFFFAOYSA-N 536.470 5.431 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 587872558 NHKBLCYOFIRJSS-UHFFFAOYSA-N 595.608 6.615 5 1 KKBF COc1ccc2c(c1OC)[C@]1(c3ccccc3-c3ccc(C4=CCc5c6ccccc6c(O)c6cccc4c56)c4cccc1c34)N(C)[C@H](C)C2 962558091 AJTNVIRUVDCGNP-NJEXOPANSA-N 651.806 10.006 5 1 KKBF CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]12c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 963148779 OJMUEJIVRUXTOH-RQQNCLOISA-N 840.907 8.667 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCc5ccccc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772626455 YOIDPZGMUHSSDP-FOQZPGKDSA-N 869.393 7.792 5 1 KKBF CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6cc([N+](=O)[O-])cc([N+](=O)[O-])c6)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 1857552088 AZLWQXAUCMQMNN-PCFMNPKBSA-N 666.812 7.886 5 1 KKBF O=[N+]([O-])c1ccc(-c2csc(N3N=C(c4ccc(N5CCCCC5)cc4)C[C@H]3c3ccc(Cl)cc3)n2)cc1 1857583389 DZPYLEZODIGLPL-NDEPHWFRSA-N 544.080 7.718 5 1 KKBF O=c1cc(-c2nn([C@@H](Nc3ccc(N[C@@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)c3ccc([N+](=O)[O-])cc3)c(=S)o2)c2ccccc2o1 1857600320 AMDWOVGTJFDXNB-FZNHDDJXSA-N 866.850 9.406 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C(C=C[C@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)[C@](C)(O)C1 2356581210 OUSTUFWOJHCUGD-GBQDUEOZSA-N 648.837 6.162 5 1 KKBF O=C1c2cc(Br)ccc2N(Cc2ccc(Br)cc2)S(=O)(=O)[C@@H]1c1cc(Cl)c(Cl)cc1[N+](=O)[O-] 72142539 OEUKYLBPJCKTQJ-OAQYLSRUSA-N 635.117 6.701 5 3 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C 33822414 WKQNRCYKYCKESD-JYAFZTHBSA-O 518.652 5.320 5 1 KKBF in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85561146 BNNUJTATKJXKJP-XCDHYEIISA-O 805.111 12.016 5 1 KKBF endogenous,in-man COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3cc2cc1OC 95564763 DFSNVSYOJKSVDG-UHFFFAOYSA-N 502.590 7.100 5 1 KKBF COc1cc(OC(=O)[C@H]2CC[C@H](N(C)[C@H]3CC[C@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 102167332 MRXGJIZZXAOMMW-DWZQVCMKSA-N 625.762 7.579 5 1 KKBF COc1ccc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@@H]2c2cc3ccccc3nc2Cl)cc1 103173253 NDKFRWSUUUDGFY-MTMVAVESSA-N 514.925 5.738 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)NCCC(C)C)c([N+](=O)[O-])cc1OC 104326584 YZHDFTLQMWIKQD-UHFFFAOYSA-N 575.618 6.298 5 1 KKBF CCCCO[C@@H](C)c1c(C)c2cc3nc(c4c(=O)n(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 150588098 OYYXQXZNGVJHOY-NEEWURRISA-N 877.927 11.189 5 1 KKBF O=[N+]([O-])c1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C/CCCCN6CC[C@@H]4[C@]4(C[C@@H]7/C=C/CCCCN7[C@@H]54)C6)nccc3c2c1 169306551 RQLJFNBIQWTYFS-IQPKMFADSA-N 593.772 6.764 5 1 KKBF COCCOCCOCC[N+]1(C)C[C@@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@@H]68 169346844 BYEHDDBDJURXQN-HYMNLIQYSA-N 930.998 14.446 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CC(N(C)C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169742999 GBAHUAHFFQQBHD-IATMQIPTSA-N 899.007 5.405 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OCCC)C(CCC(=O)OCCO)=C4C)[C@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 254132233 LHXFPSQJODNWEW-KDRPCQQKSA-N 790.914 6.838 5 1 KKBF C/C=C1/c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 255264376 SFKCKJXMIAKQMY-CCUKTWJNSA-N 887.219 13.390 5 1 KKBF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5nc6ccccc6nc5cc4[nH]2)cn3C2CC2)CC1 587173059 SVWGICNZAXABAS-UHFFFAOYSA-N 533.611 5.257 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587198502 HHUSHVRTYXAIED-FAIXQHPJSA-N 806.717 9.654 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3)c(NC(=O)OC(C)(C)C)c2c1 587618055 NFKWFXWJXZGPOG-UHFFFAOYSA-N 617.478 6.662 5 1 KKBF CCOC(=O)CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1[C@]1(O)C2(Cl)[C@@]3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@@]3(Cl)C1(Cl)[C@@]5(Cl)[C@]42Cl 587618132 NPKPSNNFQKDRLO-KMVXYNBLSA-N 938.108 7.632 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CSCc3ccc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230391 YAASFVQAAYREBU-VCTRWQRLSA-N 718.538 6.722 5 1 KKBF COc1cc(C=O)ccc1OC[C@]1(c2ccc(C)c(C)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240590 RAMREBPFHAPYRW-AJWXIOOLSA-N 773.751 7.230 5 1 KKBF Cn1c2c(O)cccc2c(=O)c2c(O)cc(O)c(C=C[C@@]3(C)COc4c(ccc5c(=O)c6c(O)cc7c(c6n(C)c45)C=CC(C)(C)O7)O3)c21 2356626911 PAUHEDRJXMTAAA-LHEWISCISA-N 660.679 5.947 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@@H](O)[C@@H](O)CC1(C)C 2356706732 RNQDFWZVKBSPOZ-HDOVXUBWSA-N 584.885 9.518 5 1 KKBF Cc1ccc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(C)c3cc4ccccc4nc23)c2nc3ccccc3cc12 26404196 LBMMYLIWXBSZJB-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1 53026053 LSUOLDVCRALNRA-UHFFFAOYSA-N 605.917 6.037 5 1 KKBF COc1c(C[C@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@H](C)OC(=O)c4ccc(O)cc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 85773180 JKNIRLKHOOMGOJ-PMACEKPBSA-N 806.773 6.687 5 1 KKBF CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)S(=O)(=O)c1cccc2cnccc12 95608591 RMQWKDYPSCQVRW-BHVANESWSA-N 780.885 5.035 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1cc3c(cc1-2)N[C@H](c1ccc([N+](=O)[O-])cc1)c1c-3[nH]c(=S)[nH]c1=O 150540352 PUTRBDOXNQXVEL-SZPZYZBQSA-N 626.636 5.359 5 1 KKBF O[C@H](C[C@@H]1CCCCN1)c1cc2c(Br)cc(Br)cc2c2cc(C(F)(F)F)ccc12 169338413 PFRGLNYKQINQSQ-LHSJRXKWSA-N 531.210 7.102 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1c(Br)c2ccccc2c2cc(Br)ccc12 169339483 CPEWKYFCXDKCON-QFIPXVFZSA-N 507.310 7.454 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169360597 SORXNHUWQSFGBC-DQJXYKBXSA-O 772.872 5.269 5 1 KKBF Cc1ccc2nc3ccccc3c([C@@H]3[C@@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@H](C(N)=O)c3ccccc3)c2c1 254156433 PNFNACFQVJUTPG-VZNYXHRGSA-N 655.936 6.185 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N@+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N@+]8(CCCN9C(=O)c%10ccccc%10C9=O)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@H]32)[C@H]%11[C@@H]54)[C@@H]9[C@H]6[C@@H]7C[C@H]%108 299811755 OTLPHMQIJSTWNB-HRWYNQDWSA-N 961.176 6.669 5 1 KKBF Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)NCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)n1 299862402 JPJLPHFCQVSFAD-UHFFFAOYSA-N 956.094 9.438 5 1 KKBF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2c(Br)cnc(Br)c2[nH]1 587053743 GKTVKASSMHNFES-LBPRGKRZSA-N 531.592 5.172 5 1 KKBF CCCc1cc(=O)oc2cc(O[C@@H](C)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(Cl)cc12 587078485 SDOVEHYEYGEEEQ-INIZCTEOSA-N 637.044 7.697 5 1 KKBF O=[N+]([O-])c1cccc(-c2cncc(-c3nc4ccc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)cc4[nH]3)c2)c1 587270230 KNHMARPRVNVIOA-UHFFFAOYSA-N 539.495 6.020 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1cc(OCCCC(=O)O)ccc1-4 587353463 ZLHCNSSESRIQLH-DZLNCBNQSA-N 814.818 9.819 5 1 KKBF Cc1ccc([C@@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587578310 VWTNVVNOSLVWBP-JTSJOTPCSA-N 533.540 5.759 5 1 KKBF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 587867889 PUJDLBVVDKCEDM-UHFFFAOYSA-N 513.519 7.533 5 1 KKBF Cc1c(O[C@H](C)[C@@]2(C)N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)ccc2c1oc(=O)c1ccccc12 963181302 MTVLTJPDCNBUMP-OXPFOEIHSA-N 545.941 6.208 5 1 KKBF O=C(NCc1ccc(Cl)cc1)c1ccc([C@H]2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1 1857773043 POVNTXOTUBUGNB-MUUNZHRXSA-N 558.059 6.949 5 1 KKBF CCN(C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1c1nc(C)c(C)s1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 203473710 CXQVMXFPSNVOLU-UNCTUWKVSA-N 582.748 5.280 5 3 KKBF O=C(N[C@H](CO)Cc1ccccc1)c1c(-c2ccccc2Cl)noc1-c1ccc(Cl)c([N+](=O)[O-])c1 2481453 YGRIQZUVIXAADW-KRWDZBQOSA-N 512.349 5.557 5 1 KKBF CC(C)C[C@H](N)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 28639331 MOWGMPMHZLYMRM-ZOHFHMECSA-N 566.614 6.050 5 1 KKBF O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1 28766840 VIMSJHBPSQABPQ-UHFFFAOYSA-N 542.590 5.378 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCC[N+](C)(C)C)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O 29410723 JPHXUWFHVFJLFL-JSLQOGGJSA-O 644.877 5.146 5 1 KKBF c1ccc2c(c1)nc(NCCCCCCCNc1nc3ccccc3c3[nH]c4ccccc4c13)c1c3ccccc3[nH]c21 49757087 TZPGAWIZDUGSMT-UHFFFAOYSA-N 562.721 9.527 5 1 KKBF O=C(O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 66100035 VPBXSGJXHXOQAQ-UHFFFAOYSA-N 502.531 5.271 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)CCC1 86043839 YSGAYBLYIWOPCW-WUUNPGQDSA-N 660.892 7.369 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(-c4cc(Cl)c(Cl)cc4Cl)o3)C2)cc1OC 150576168 YHYYPQHJVPADKJ-VWLOTQADSA-N 655.947 9.311 5 1 KKBF COc1cc(C)c2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150627912 QFOXEXHDCCSLPE-WVUSVDQKSA-N 746.806 6.183 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 253637715 JRPNBGDNVURCBY-DUIFZUSOSA-N 823.037 6.663 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cccc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586923606 VFZOMNUURNQWSF-HHHXNRCGSA-N 614.551 6.385 5 1 KKBF O=C1C[C@H](Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c2c(Br)cccc2O1 587003013 IWKJQKMSRCXQHU-AWEZNQCLSA-N 611.404 6.243 5 1 KKBF CCOC(=O)C(C(=O)OCC)[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327983 SGZHORDCQXXPAI-FIPFOOKPSA-N 571.941 5.090 5 1 KKBF CCOC(=O)C1CCN(c2ccc(-c3cc(-c4cccc(OC)c4)c4oc5ccccc5c4n3)cc2[N+](=O)[O-])CC1 587362297 GTPFVCGHIAWBEA-UHFFFAOYSA-N 551.599 7.011 5 1 KKBF Cc1ccc(COc2ccc([C@]3(C)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cc2Cl)cc1[N+](=O)[O-] 587540661 BHAVNWBMYKZZDF-WNJJXGMVSA-N 531.948 6.718 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@@H](C)NC(=O)OC(C)(C)C)c(-c3ccccc3)c2c1 587621104 OITBAEICCJLBMK-QGZVFWFLSA-N 566.636 6.138 5 1 KKBF O=C(c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657063 RWBNIIWBFLBSMI-UHFFFAOYSA-N 513.456 5.517 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587723804 CIJUUTLHEGKBSW-XFNZEKPQSA-N 503.299 5.624 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)N1 587748432 UREIRRPQRQIJSJ-DXPJPUQTSA-N 554.416 6.148 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cccc([N+](=O)[O-])c1 587748853 WUIJZJMRYFARBN-SHACYNPGSA-N 501.352 5.708 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587750556 IREFTGMTFKGSSY-CQGGRAHPSA-N 567.455 7.420 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@H](CC(=O)O)C(=O)O 587936849 LMTCJJPLJDSXDK-GBMMNGPISA-N 886.831 6.143 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1cccc([N+](=O)[O-])c1)c1ncc(C(F)(F)F)cc1Cl 961792538 YYDOHFKBEISLEG-NDEPHWFRSA-N 589.014 7.105 5 1 KKBF O=c1c2ccccc2c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)[C@@]1(c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21)c1ccccc1-5 962631179 DDHKGWBNDHAISB-JVNKUVJRSA-N 690.846 10.861 5 1 KKBF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCCc2ccc([N+](=O)[O-])cc2)(c2ccccc2)N1 962693772 AYLPEZVVMDOERF-UKILVPOCSA-N 502.464 5.618 5 1 KKBF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 962960429 GDNNUYKEFADBQY-YKSBVNFPSA-N 510.884 5.067 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CC(C)(C)CC1=C2[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc2N1 962994666 NBVZQAZCTJWSIW-NPTUGSORSA-N 707.227 8.471 5 1 KKBF CSc1ccccc1CC[C@@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228454 RUDVLKPUGNEOOX-FRQQJOPASA-N 749.773 8.206 5 1 KKBF CCc1cc2c(=O)n(N[C@H](c3cccc([N+](=O)[O-])c3)P(=O)(OC(C)C)OC(C)C)c(C)nc2s1 1857580333 IFZNESASZGYOFI-FQEVSTJZSA-N 508.537 5.522 5 1 KKBF Cc1ccc(CC(=O)N[C@@H](Cc2ccc(OCc3ccc(-c4ccccc4)cc3)cc2)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1857650679 XUFVTCSWGHPRFZ-UMSFTDKQSA-N 698.197 6.578 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)C)C1(C)C 2356428946 DFDWGGSDLBSJMW-NDOUMJCMSA-N 605.007 14.210 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1 2356464639 QWVMSYBGKWZIIE-VKAYOOCGSA-N 552.887 11.673 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1 4075520 UNMFOORHSOJRTB-LADGPHEKSA-N 562.932 5.621 5 1 KKBF Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc([N+](=O)[O-])c4)c3Cl)cccn2c1Br 27328295 OXLIZDVUEZNPRG-UHFFFAOYSA-N 636.290 5.984 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CC[N+](C)([O-])[C@H]5C2)CCN1C 85949541 YSJFSRXIDTYKBR-FMNPBKIESA-N 592.692 7.264 5 1 KKBF biogenic,in-vitro O=C(N[C@@H](COCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104967608 ROAAAZADULKIDT-QFIPXVFZSA-N 600.575 5.249 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 150358387 CQIKWXUXPNUNDV-GZRYHDRUSA-N 871.220 13.964 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627076 DZQITBMKHIUQGP-HCZPJJGMSA-O 714.986 10.182 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@@H]3S[C@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 195480765 XVTUKPZGODDSDY-MMGNXCLPSA-N 914.969 10.800 5 1 KKBF CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@]2(O)C(C)(C)C[C@H](O)C[C@]2(C)O)C(C)(C)C[C@H](O)C1 257405906 DJOWTWWHMWQATC-WPVGLQFLSA-N 602.900 8.713 5 1 KKBF endogenous,in-man CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1 587264858 UPYJGOLUNMEWDD-SECBINFHSA-N 502.243 5.604 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C(=O)C(F)F)c2c1 587619541 JYPQHVFHHPQMHM-UHFFFAOYSA-N 570.357 6.307 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587747660 PCVCRPOXEKGRSQ-SGANQWHYSA-N 507.363 5.973 5 1 KKBF CC(C)(C)[C@@]1(c2cccc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240756 RVMGUMPQLGFJDA-JADSYQMUSA-N 672.090 7.412 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5[C@H](C)OCCCCCC)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 1857537016 KPQXJRIUCZKXHV-SANMLTNESA-N 664.847 9.303 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](O)C(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356435118 RSHFXVVRRRVVNQ-PDQORGNHSA-N 731.027 8.538 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@H]3C4=C[C@H](O)[C@]5(O)O[C@H](C(=O)Oc6c(CO)[nH]c7ccc8cc9ccccc9cc8c67)[C@H](O[C@@]2(C=C4)[C@]2(CC[C@@H]4CC6(CCCC6)[C@@H]6C=Cc7cc(O)ccc7[C@@]642)[C@@H]1O)[C@@]35O 2356739454 BISRILWSOYMFQC-XXADNULCSA-N 905.057 6.179 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356759915 KCYOZNARADAZIZ-IIZZMHMVSA-N 584.885 9.999 5 1 KKBF O=C(NCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 14977739 GYIGCYFEHHFGBX-UHFFFAOYSA-N 526.553 5.251 5 1 KKBF Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN(C)C)cc3)nc2n2c3ccccc3nc12 29135948 BKTRPBNJGGQIDR-UHFFFAOYSA-N 533.636 5.273 5 1 KKBF CC(C)(C)OC(=O)CC[C@@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1)C(=O)OC(C)(C)C 29242589 PNEUFCKBRGHZHK-XMMPIXPASA-N 687.745 5.004 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 42804428 TXOKSKCKTYISQV-FHCXDJKBSA-N 608.695 6.224 5 1 KKBF biogenic O=C(Nc1ccccc1)N(C[C@H]1CCC[C@@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 49938390 VLFYTNAHXQPFMC-LITSAYRRSA-N 733.093 7.302 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(N3CCOCC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 82163640 NZSPZVJEHMCHAJ-UHFFFAOYSA-N 514.394 5.986 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 85843747 SVQBXFMDOMCWNO-UQWXRCJBSA-N 600.884 8.729 5 1 KKBF in-man CCCCn1cc(C(=O)OCC)c(=O)c2c3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3ccc21 169307955 OLZWUHDCCCFZDG-UHFFFAOYSA-N 513.544 6.534 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@H]1C(C)(C)CC(=O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)(C)CC(=O)C[C@@]1(C)O 255271962 UQPJAOBKQRHNHL-PXZOAJILSA-N 600.884 9.065 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299807539 SORXNHUWQSFGBC-MIWDUAGFSA-O 772.872 5.269 5 1 KKBF Cc1ccc(-c2csc3ncnc(SCc4nc5cc(Br)cc([N+](=O)[O-])c5[nH]4)c23)cc1 587038121 KTBRDUJLMYBLSS-UHFFFAOYSA-N 512.414 6.506 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c1 587050653 ZHHSPUROCDGPSG-HJWRWDBZSA-N 506.744 5.278 5 1 KKBF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5ccc(Br)c([N+](=O)[O-])c5[nH]4)(C3)C1)C2 587088340 XXDUXLFPCHICEC-VLQRZLKFSA-N 553.244 5.635 5 1 KKBF CCOC(=O)c1cnn(-c2ccc(-c3nc4c5ccccc5c5ccccc5c4[nH]3)cc2)c1C(F)(F)F 587115445 UNBCLBFHEIZNLF-UHFFFAOYSA-N 500.480 6.918 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340340 HHLBKAOJRPNOHJ-ABACMYBCSA-N 581.552 6.149 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587742907 BPACBRNXBXAYDJ-JBEBIEQOSA-N 529.362 5.486 5 1 KKBF O=C1CCCC(=O)C1[C@]1(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962475558 OHOSTNMBLNJRTJ-JRYPVQGPSA-N 699.638 6.451 5 1 KKBF Cc1ccc(Oc2ccc([C@]3(C)N[C@H](C(=O)O)Cc4cc(OC(F)(F)F)ccc43)cc2[N+](=O)[O-])cc1C 962625432 CJIQQOCGYTUCKD-OFVILXPXSA-N 516.472 5.765 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@H](c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963195002 YJSOEHRVOHYSFM-BDYUSTAISA-N 555.499 5.446 5 1 KKBF COc1ccc(C2=C[C@]3(c4ccc(O)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212014 CKSFMEYKHHJYMT-OUXKMDJLSA-N 743.681 6.860 5 1 KKBF C[C@@]1(c2c[nH]c(C(=O)NC3CCCCCC3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222169 KKZCMAINMXVPGV-VHRGECNRSA-N 723.739 6.513 5 1 KKBF Cc1ccnc([C@]2(c3cccc([N+](=O)[O-])c3)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c1 963863376 VDOJZSMQXSOZAQ-BTYSJIOQSA-N 517.582 5.535 5 1 KKBF COc1ccc(-c2c3c4cc(O)c(OCCCN(C)C)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc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c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@H](C)O 2356814989 CNGRBDDCTFOAFH-LLAHKNNASA-N 785.086 12.257 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)NCCc1cccc(OC)c1OC 4274467 KKJGXHFMQJUQQF-UKILVPOCSA-N 518.010 5.638 5 1 KKBF O=C(c1ccc(CC[C@@H](COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1)N1CCCC1 27327295 SZAQVEZCCLNZIX-SANMLTNESA-N 559.644 5.573 5 1 KKBF OCCCN1CCN(CCC/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 27638060 DGMXSACGUZPKOP-GGFUHWEBSA-N 615.609 6.472 5 1 KKBF C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3[C@@H](C)O 38154161 YFPRKBHRSWJRBU-HXUWFJFHSA-N 580.685 7.219 5 1 KKBF O=c1c2c(Nc3ccc([N+](=O)[O-])cc3)nn(-c3ccc([N+](=O)[O-])cc3)c2nc(Nc2ccccc2)n1-c1ccccc1 95580103 YKWBAXIPMCOMAU-UHFFFAOYSA-N 560.530 5.875 5 1 KKBF COc1cc(-c2onc(-c3ccc(OC)c(OCc4ccccc4)c3)c2C(=O)N[C@H]2CCCC[C@@H]2O)c([N+](=O)[O-])cc1OC 104321859 CDTZFBSONWAQCS-UPVQGACJSA-N 603.628 5.555 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 104325903 WYTOZWXJFRQEFV-UHFFFAOYSA-N 612.082 7.693 5 1 KKBF CC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C 118912473 HQUSPBDBXOWLLN-GVSUKOHZSA-N 521.742 8.916 5 1 KKBF CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCC(=O)NCCN4C(=O)CN=C(c5ccccc5F)c5cc(Cl)ccc54)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 150534687 ANVQWUVTVZIHHX-UHFFFAOYSA-O 858.391 7.084 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2cccc(C(F)(F)F)c2)cc1OCc1ccccc1 164116099 ORHDWXREEPRBKS-UHFFFAOYSA-N 647.562 7.182 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627073 PBZVRZXEXGGJBW-NAFNZUQFSA-O 688.948 9.626 5 1 KKBF CO[C@@H]1/C=C\C=C(\C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-3c(c2=O)C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O 195454880 GRRRVBFXHGBGOJ-RIUDWISFSA-N 698.611 5.516 5 1 KKBF COc1cc(/C(Br)=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O)ccc1Br 238753865 IFFKAWQPLQNATG-IZHSVLGNSA-N 518.245 7.172 5 1 KKBF O=C1[C@H]2[C@@H](c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@H]4ON(c5ccccc5)[C@@H](c5ccc([N+](=O)[O-])cc5)[C@H]4C3=O)cc2)cc1 299814323 DDPOQCPGGSSIPN-SCLIANMBSA-N 842.821 7.196 5 1 KKBF COc1ccc(C)cc1N1C(=O)[C@H]2[C@@H](c3c4ccccc4c(Cl)c4ccccc34)N(Cc3ccc(CC(N)=O)cc3)O[C@H]2C1=O 299816194 SXJXYJHWTUANAW-HEAIWMBWSA-N 620.105 6.038 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c1 587136738 LHJGUJDLTZFUSQ-UHFFFAOYSA-N 532.553 6.062 5 1 KKBF Cc1cc2[nH]c([C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)c3ccccc3)nc2cc1[N+](=O)[O-] 587225032 VGHGXLDBONGBFK-MUUNZHRXSA-N 504.546 6.408 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587468933 BXZHVSBLBLRXEP-WJOKGBTCSA-N 529.589 7.259 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752642 SOKLAMTXNHECHL-ZAMGYDSWSA-N 502.340 5.706 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943190 PTOMHDIFDOSYOX-UHDYMFCXSA-N 934.847 5.561 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 653882125 HPTPNWQZHHURON-AVRDEDQJSA-N 610.711 7.241 5 1 KKBF O=C(O)[C@H]1Cc2cnccc2[C@@]2(CCOc3c([N+](=O)[O-])cc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 962565798 CSLXZRFDWNWGIC-AKGWNBJDSA-N 642.462 6.039 5 1 KKBF O=C(O)CCC[C@]1(c2cc3ccccc3c3ccccc23)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963102652 RWMQNPQIHDNARL-FWLBGYLASA-N 681.832 9.795 5 1 KKBF Nc1c([C@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)sc2nsc(SCCN3CCCC3)c12 963224703 MQQIKCQINWDJHG-SBIBQKHLSA-N 882.974 8.341 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(-c3ccc(Br)cc3)nc3ccccn23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229321 URRLLYHEUVPAGS-ZQAZVOLISA-N 776.556 7.636 5 1 KKBF CCOC(=O)c1ccccc1[C@]1(CCc2ccc(C)cc2C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242170 WRPYRVCYXBKAOT-JXKGKHKJSA-N 785.806 8.139 5 1 KKBF C[C@]1(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963446373 KCHXOLJHUMLHDS-DHIFEGFHSA-N 538.604 5.482 5 1 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc2)cc1OC 26485160 RRHUXEZDYUVVEE-UHFFFAOYSA-N 539.607 5.764 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccccc4F)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163828 FZBONUUGNRBCHO-UHFFFAOYSA-N 513.554 6.602 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85562910 IHBGQJRSQZXBRL-VXGNBSKLSA-O 861.219 13.577 5 1 KKBF endogenous,in-man Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1NCCCCCCNC(=O)CCNc1ccc([N+](=O)[O-])c2nonc12 95606328 NSHUXWQVOSVLFN-LHEWISCISA-N 813.916 6.445 5 1 KKBF N=c1ccc2c(-c3ccc(C(=O)NCc4ccc(-c5nc(-c6ccc(Cl)c(O)c6)c(-c6ccncc6)[nH]5)cc4)cc3C(=O)O)c3ccc(N)cc3oc-2c1 96300914 LTSUJVPBNXLSKF-UHFFFAOYSA-N 733.184 8.373 5 1 KKBF CC(/C=C\[C@@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100823707 HSOIPJLINDKQOV-ZIEBJLCXSA-N 568.886 11.028 5 1 KKBF endogenous,in-man C[C@H]1[C@@H]2C[C@@H](C[C@H]1NC(=O)c1cnc(N[C@H]3C[C@H]4C[C@H]([C@@H]3C)C4(C)C)nc1-c1ccc([N+](=O)[O-])cc1)C2(C)C 105175371 QJIYHMQPZUHOAF-UEORIAFLSA-N 531.701 6.335 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C=O)=C6CC)[nH]c45)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238736245 IURGQGKYLXUTGP-SHLIKKOISA-N 857.149 12.595 5 1 KKBF CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5)c(C)c4CCC(=O)OC)C(CCC(=O)OC)=C3C 238747002 YABUNXYXVVKJLR-UHFFFAOYSA-N 566.702 7.044 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 254136622 TXAYFVDVTWJOOE-RVFKKRNHSA-O 649.768 5.527 5 1 KKBF C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C\C(C)=C/C=C/C=C(C)\C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 255258913 PGYAYSRVSAJXTE-BNJQCXLUSA-N 600.884 8.718 5 1 KKBF C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C/C=5)C7)[C@@H]%10[C@@H]4[C@@]31C[N+](C)(C)C[C@@]%12%151 299819547 GKXOHNJWRRFFIC-DFEHVITMSA-N 857.028 11.788 5 1 KKBF Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)cc2)n1 299860396 GOWLQRSLBZKASM-UHFFFAOYSA-N 968.105 9.486 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587039687 ZZXRFPSENJSTCC-UHFFFAOYSA-N 506.918 7.571 5 1 KKBF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1OC 587056593 JQAMGSXWYLVUBQ-UHFFFAOYSA-N 531.750 5.824 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1F 587172395 HSEVGBHYVOAMIE-UHFFFAOYSA-N 742.714 7.834 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(S(=O)(=O)O)cc4[nH]3)c-2cc1F 587173109 VSZVBYVTUHLHMJ-UHFFFAOYSA-N 760.779 7.243 5 1 KKBF CCCCCOc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Br 587173354 YSXVVDGCIKBKRN-UHFFFAOYSA-N 845.745 10.328 5 1 KKBF N[C@H](Cc1c[nH]c2ccc(F)cc12)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587174654 LNGHBRZFAQPIHY-HSZRJFAPSA-N 548.530 5.708 5 1 KKBF CCC[C@@H](c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199246 BRNXMHVYESVFDD-DHUJRADRSA-N 679.729 8.567 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587199906 PVGZCHGFDZPFHV-VWLOTQADSA-N 520.561 6.340 5 1 KKBF CN1c2ccccc2[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc3c(cc21)c(=O)c1ccccc1n3C 587590878 ZVKATOMDOHMYNH-NQVJXQQZSA-N 552.586 6.384 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccc([N+](=O)[O-])cc1 587750406 HZXJGQARCUUWMY-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc2c1oc(=O)c1ccccc12 587836537 ACBYKHGPODHMSQ-LPSGBRACSA-N 510.403 6.373 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O 587943441 BOBVOPNRICUJQY-LJLPIZCASA-N 873.810 9.417 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@H](c2ccc([N+](=O)[O-])o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963028232 ADWRAWPOBQJIBZ-SQHAQQRYSA-N 546.482 5.816 5 1 KKBF C[C@]1(c2ccc(Oc3ccccc3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230197 WUOFJNJEMHXFHQ-YAYIQTBWSA-N 687.661 7.525 5 1 KKBF C[C@@H](Oc1ccc2c(c1)oc(=O)c1ccccc12)[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963412511 DBVIJZJPYLPFGW-IFMIBYRMSA-N 572.617 6.262 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C=C(C)[C@H](O)CC1(C)C 2356540639 FJHBOVDFOQMZRV-CYAOVYSGSA-N 568.886 10.403 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356706532 JLURGIFQNZBRAB-UHFFFAOYSA-N 552.887 11.743 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4080402 NDKHTXQTLZOQOT-JWQCQUIFSA-N 501.027 5.905 5 1 KKBF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4080484 UPGIUNKZWCFLRK-UKILVPOCSA-N 544.391 5.370 5 1 KKBF O=C(CSc1nnc(Cc2ccccc2Nc2c(Cl)cccc2Cl)o1)c1cccc([N+](=O)[O-])c1 29123115 PXZQWOCXEHETFI-UHFFFAOYSA-N 515.378 6.594 5 1 KKBF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 84669839 IERXVHOAIJHCBU-JBXIPOOWSA-N 665.780 5.157 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2ccccc2F)cc1OCc1ccccc1 104325319 HWRDSPBUXFZNIC-UHFFFAOYSA-N 611.582 6.345 5 1 KKBF COc1ccccc1CNc1nc(NCCCCNC(=O)c2cccc(C)c2[N+](=O)[O-])nc2cc(OC)c(OC)cc12 105118906 LZZIOCIIRUCFAL-UHFFFAOYSA-N 574.638 5.106 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)CCCCOc4ccc(Cc5cc([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc5Cl)cc4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 150521858 MTLNKQWQXJGJHS-YMDBDNPLSA-O 850.385 6.192 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCC(N6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4CC(=O)N5)c3)CC2)=C(c2ccc(Cl)cc2)C1 165277928 LXENNOAZDFIMJQ-UHFFFAOYSA-N 952.575 8.495 5 1 KKBF CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3cc(/C=C/c4ccc([N+](=O)[O-])cc4)cn3C)cn2C)nc1C(=O)NCCN1CCOCC1 197390695 WDUNQDSGLQZLCS-VOTSOKGWSA-N 702.838 5.054 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3ON(Cc4ccc(CC(N)=O)cc4)[C@@H](c4c5ccccc5c(C)c5ccccc45)[C@H]3C2=O)cc1 254092360 HCYWFEUHLIXYRJ-OUYGKKDFSA-N 585.660 5.385 5 1 KKBF CC(/C=C/C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 255221256 JLFOTJPFBATTLK-CZWQOMNPSA-N 568.886 11.028 5 1 KKBF O=C(O)[C@H]1[C@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010397 JUTFFBUJRXTJGG-ZIIBWEGUSA-N 523.946 5.240 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3[nH]c(-c4noc(C)c4Cn4cc(Cl)c([N+](=O)[O-])n4)nc3cc21 587078877 CHOGPXRUJJXKHN-UHFFFAOYSA-N 697.016 5.751 5 1 KKBF Cc1c(C=O)c2ccccn2c1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587327710 QXKDQIIXCXKTPU-QCENPCRXSA-N 570.960 6.769 5 1 KKBF COc1cc(Cc2[nH]c3c(c(Br)cc4n[nH]cc43)c2-c2ccc(C)cc2)cc([N+](=O)[O-])c1O 587623364 QZTMIIHSFMOANU-UHFFFAOYSA-N 507.344 5.995 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693203 IWOOVHKQQZEROQ-SFDCACGMSA-N 540.216 7.006 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCn1c([N+](=O)[O-])cnc1C 587754647 ZQXNTKNENWAXPC-BSEYFRJRSA-N 533.398 5.103 5 1 KKBF CC1(C)COC(CCC[C@@]2(c3c4ccccc4cc4ccccc34)NC3(CC3)Cc3ccc(Br)cc32)OC1 961614917 OFLXRLASTAFIPR-UUWRZZSWSA-N 570.571 8.247 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@]2(CCCc3ccc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 962408073 VOXSLQPOMUCXON-CYTLCNBWSA-N 561.594 5.830 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963037371 JTPOPWGAEXIVFW-YDYNHKSESA-N 657.025 8.136 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC(C)=CC=C[C@H]1C(C)=C[C@@H](O)CC1(C)C 2356446261 CYJSOHOPVZDWOP-BOALQFNTSA-N 568.886 10.403 5 1 KKBF CCCCNC[C@@H](O)COc1ccc([C@H](c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1 28529194 XDOIMIZZQWWCOC-CVYDZTKKSA-N 519.685 7.311 5 1 KKBF Cc1ncsc1/C=C/c1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2C[C@@H](CO)C5)CNC3=O 28819581 QZXHSAFIECJCJR-KOEDOTQGSA-N 504.615 5.703 5 1 KKBF COC(=O)c1cc2cc(C(c3c(C)[nH]c4ccccc34)c3c(C)[nH]c4ccccc34)c3ccccc3c2oc1=O 64528331 KZDKYFSYGRYHKZ-UHFFFAOYSA-N 526.592 7.492 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 85882832 RNQDFWZVKBSPOZ-UKGOKLTASA-N 584.885 9.518 5 1 KKBF in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100773745 RXRDUVZIGPRFRB-KJGVPPSLSA-N 584.885 9.999 5 1 KKBF endogenous,in-man COc1ccc([C@H]2CC3=NC(C)=C(C(=O)OCCc4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)C3=C(O)C2)cc1 103911806 ZQCMJSPNXFLGDN-NGQVCNFZSA-N 538.600 6.591 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NN5CCS(=O)(=O)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165347328 MBIKNCUDZFPOTN-UHFFFAOYSA-N 920.486 7.623 5 1 KKBF O=C(O)c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O 169308517 NOUHRCNMVNFEGH-UHFFFAOYSA-N 511.406 5.817 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255261500 QSAWSYZDZFHUNP-OFPIJRISSA-N 715.028 9.733 5 1 KKBF CC(C)=CCC[C@H](c1nc2c3cccnc3c3ncccc3c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 586905069 XYDDFRMZKFOXRO-PWRJNFAQSA-N 630.921 10.600 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cccc12 586941416 KJRIHDIPXXUAJF-UHFFFAOYSA-N 634.670 5.543 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(F)cc(Br)c4[nH]3)c-2cc1F 587172319 FPFUNTCGIMOVOJ-UHFFFAOYSA-N 777.601 8.898 5 1 KKBF O=C(N[C@]1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587235908 DOXWTYIRZQAWQO-JGCGQSQUSA-N 609.480 7.352 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1Oc1cccc(C(F)(F)F)c1 587545805 HRORIOCWMYOCSL-BVAGGSTKSA-N 523.419 6.814 5 1 KKBF CCc1c(-c2cccc(C(F)(F)F)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619249 DUARRERINUYACS-UHFFFAOYSA-N 519.501 6.134 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O 587621583 XWKDMUYZXDFJCX-LDDVVIHZSA-N 927.094 5.312 5 1 KKBF O=C(O)c1cc(NC(=S)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587658036 ISKJBGPFOZBTSB-UHFFFAOYSA-N 647.615 6.869 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@H](c2c(-c3ccc(Br)cc3)nc3cc(Cl)ccn23)N1 963014797 JYSJVRFHGQYIRJ-BZKUTMRRSA-N 674.986 7.654 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@]2(C(Cl)=C3Oc4cc([N+](=O)[O-])ccc4N=C3c3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963363033 BLNIOBBRWKYRPL-FJOUAFLFSA-N 726.141 7.870 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1cccc(-c2cc(-c3ccccc3F)c3cc(Cl)ccc3n2)c1 1857565417 WPCCDUUMOXBJAC-UHFFFAOYSA-N 502.933 6.853 5 1 KKBF Cc1cc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1 1857656155 BGEKAIXADPAKML-UHFFFAOYSA-N 564.565 5.286 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=C=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@@](C)(O)C1 2356706418 DYTLPXMYTFXUBJ-RCRWDZLYSA-N 668.959 9.845 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356707084 YNQCUMWYQVISHF-MAZIBIHTSA-N 568.886 10.547 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc(C(C)C)cc3-2)O1 2356807974 YIIWRWNXZQXCNS-CGVKKENTSA-N 807.640 11.168 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCc2cccc(OC)c2OC)c([N+](=O)[O-])cc1OC 774762 KDXXRSZEFXJRHS-UHFFFAOYSA-N 567.982 5.577 5 1 KKBF CC/C(=C(/CC)c1ccc(OCCCC(=O)NCc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1)c1ccc(O)cc1 28262576 LBHBSLMAZFXHDJ-JEIPZWNWSA-N 697.784 8.880 5 1 KKBF COc1ccc(/C=C2/CCCc3c2nc2nc4sc5nc6ccccc6nc5n4c(=O)c2c3-c2ccc(OC)cc2)cc1 49802602 VWNRBJGBJVEPKL-UZYVYHOESA-N 583.673 6.962 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc5cc6ccccc6cc35)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 64549906 JJIHQZVJVDQZTL-KIORWJHZSA-N 589.644 6.835 5 1 KKBF COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3cccc([N+](=O)[O-])c3)N1[C@@H]1c3c(ccc4ccccc34)OC[C@@H]1C2 73199011 VRANKXYVGLCPID-QVSIAHSOSA-N 545.595 6.242 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85556906 QVSPZSNXLLWRIJ-UFHOOPDGSA-O 753.035 10.904 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95588123 SUVANQLPUCYOBU-UHFFFAOYSA-N 635.812 10.282 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 263620569 ISHBHDBCVQRMDY-KJEJEPLXSA-N 715.028 9.733 5 1 KKBF in-vitro O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccccc2Br)nc(Cc2ccc(F)cc2)n1 473112736 GDXFBEFTZICEQM-UHFFFAOYSA-N 537.388 7.563 5 1 KKBF Cc1ccc(-c2nnc(SCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)n2C)cc1 586965891 UNUZMNYXSJJGPE-UHFFFAOYSA-N 589.633 6.241 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2c(Br)ccc(Br)c2[nH]1 587054502 LFGYAQHNSSLTLB-CQSZACIVSA-N 530.604 5.777 5 1 KKBF Cc1onc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c1COc1ccccc1Cl 587062907 CIHIOYPXUSXAHZ-UHFFFAOYSA-N 593.979 7.041 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-n3nc(C(F)(F)F)cc3C3CC3)c2c1 587619031 AMUOMQWNTNWXQT-UHFFFAOYSA-N 535.504 5.276 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C(F)(F)F)c3)c(-c3nc4ccccc4o3)c2c1 587620634 WBUYUYKUKXMYNZ-UHFFFAOYSA-N 608.554 7.380 5 1 KKBF Cn1cnnc1Sc1ccc([C@@H]2c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-] 963195213 KZLKZPVSRNPTMU-LITSAYRRSA-N 623.647 5.817 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)s2)N1 963196191 SDJLJUOYMWSXLU-VLIAUNLRSA-N 517.312 5.873 5 1 KKBF Cc1ccc(C)c([C@]2(c3ccc(CN4CCC5(CC4)OCCO5)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963212300 DDMVDIBXNNAFQF-GQXBNHBTSA-N 840.886 7.717 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc3ccncc3o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219389 HMAYHDLISDSGGZ-RBJSKKJNSA-N 622.546 5.700 5 1 KKBF CCCC[C@H](C(C)=O)[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233985 LBJMOBJMHLVRBZ-SZZCUWPLSA-N 631.638 6.080 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](c2ccc(Cl)cc2)(c2oc3cc([N+](=O)[O-])ccc3c2N)N1C(=O)OCC1c2ccccc2-c2ccccc21 963377736 DHFWGMLRJAOUEY-OMGNGIFRSA-N 716.146 7.923 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@]3(c3ccccc3)c3cc([N+](=O)[O-])ccc3Cl)nc(Cl)nc21 963929279 ULIBRBVCSFPILL-GDLZYMKVSA-N 575.456 6.682 5 1 KKBF O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Sc1nc2cc(Cl)ccc2s1)c1ccccc1 1772574815 WDCWBKBCOONBOQ-LJQANCHMSA-N 520.013 5.196 5 1 KKBF CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCC1CC[N+](C)(C)CC1)C(=O)O 1857551263 VHHJGMHKELVSHA-XQNSMLJCSA-O 587.659 6.975 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccc(F)cc3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 773662 NUNYCQCPUBRTES-UHFFFAOYSA-N 519.485 5.156 5 1 KKBF Cc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 3934450 SBFZQSOXHKJLJS-RPBOFIJWSA-N 574.486 6.177 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCCN(C)c1ccccc1 4080404 NDKHTXQTLZOQOT-RPBOFIJWSA-N 501.027 5.905 5 1 KKBF CO[C@H]1[C@@H](N(C)c2ccccc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 27326432 HLXIFVDYTGEUJV-NWEINLGDSA-N 542.639 6.271 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C(C)(C)C)cc1 42876582 CQPOVJRYGBQRSY-VWLOTQADSA-N 545.636 6.064 5 1 KKBF O=[N+]([O-])c1ccc(/C(=C\SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 64559968 RIOJTQSOWLHFBV-NHFJDJAPSA-N 564.733 8.704 5 1 KKBF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC(C[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)[N+](=O)[O-] 95537997 OATDOQKMYUXABX-YRYHPRDQSA-N 793.962 6.769 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N(CC(C)C)CC(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164907 DMYRHXOOHWFBHT-UHFFFAOYSA-N 549.672 5.502 5 1 KKBF O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@@H](ON(c5ccccc5)[C@H]4c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1 150606521 DDPOQCPGGSSIPN-DKMNSCKQSA-N 842.821 7.196 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)O/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 150607299 KMSFONJYUATCJB-COAKOVCPSA-N 873.192 13.026 5 1 KKBF COc1cc2nc(N3CC[C@@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 164051046 JYCZDPMTPXNUGJ-MUUNZHRXSA-N 653.784 5.350 5 1 KKBF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccccc3F)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299976 FIKRIUCAGHACBV-OTUYAIOISA-N 713.853 7.504 5 1 KKBF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586933357 MLJYAHABMKKOAR-UHFFFAOYSA-N 688.674 5.589 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586943689 FBIWWNUHHVXKLO-UHFFFAOYSA-N 687.130 5.456 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587084751 GJUKZECBKYAAIO-UHFFFAOYSA-N 560.953 6.622 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(Cl)c(Br)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587136156 DFUJUBJSQSZCEY-UHFFFAOYSA-N 579.765 7.067 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(I)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587182368 FRASZILDNAGBHB-UHFFFAOYSA-N 608.775 6.770 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587263406 MMGKNEVSHZDDKG-AWEZNQCLSA-N 544.973 5.277 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587591409 VNSIATVIXKZLNM-YIGHSEPGSA-N 804.900 9.500 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)c(=O)c3ccccc23)c(O)c1 587663772 QATXPDSVGWLEOB-UHFFFAOYSA-N 622.726 6.634 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587854919 USUYSUWGXCDFLC-DLUDVSRJSA-N 579.923 6.731 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](O[C@@H]3O[C@H](COC(=O)CCCCCCCC(C)C)[C@@H](O)[C@H](O)[C@H]3O)CC2(C)C)C(C)(C)CCC1 936069839 AOPPEYCPJLSBEA-ZMIHUIEVSA-N 883.308 13.338 5 1 KKBF in-vitro CC(C)(C)OC(=O)NC[C@H](Cc1cncc2ccccc12)[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215511 BLFGTOJUEWALCE-DBLPQEKOSA-N 789.798 7.442 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccc2)(c2cc(F)ccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216781 CFRJAHYTOKPHJC-DWEWYUIOSA-N 693.615 7.039 5 1 KKBF Cc1cnc2[nH]cc([C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2c1 963221883 KBYOBCIHOMXZRV-FOPBOCKXSA-N 649.616 5.917 5 1 KKBF COc1ccccc1C1=C[C@@]2(c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2c(ccc3ccccc23)O1 963228494 SHUJMSCYXZZEKX-LKDQARBLSA-N 777.742 8.308 5 1 KKBF COC(=O)C1=C(N)OC2=C([C@H]1c1cccc([N+](=O)[O-])c1)[C@@]1(CC(C)(C)C2)c2cccc(Br)c2CCN1C 963282141 WBCCOPSPBGHCHG-RBISFHTESA-N 568.468 5.272 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)[C@H](CO)C4)cc3Oc3ccc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1 1772643908 GYYXORHPOYPHPN-QNGWXLTQSA-N 896.511 8.293 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356483144 XUVZSAFURDVSTH-YLJLHNITSA-N 568.886 10.954 5 1 KKBF O=C(NCc1ccccc1Br)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4055709 WRUOCCLYSNWLOL-UNMCSNQZSA-N 549.208 6.072 5 1 KKBF CC1=NC(C)=C(C(=O)OCC2CC2)[C@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(C/C=C/c1ccccc1)Cc1ccccc1 26493802 TXOBQFUALPVSAI-BDRQXKFKSA-N 622.722 6.949 5 1 KKBF O=C(CCN1CCC(Cc2ccccc2)CC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCC(Cc5ccccc5)CC4)cc3nc2c1 26494733 YODPLRICWXOARC-UHFFFAOYSA-N 667.898 7.955 5 1 KKBF Cc1cc(SCCN2CCCCC2)c2cc3c(SCCN4CCCCC4)cc(C)nc3c(C)c2n1 27318270 DAMTZTPMPMGKQB-UHFFFAOYSA-N 508.801 6.864 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1ccc(Cl)cc1 28654287 ODRIMDQFQNHJQO-UIOOFZCWSA-N 560.459 7.097 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 49899478 DOINJEZQJSBRJI-AVRDEDQJSA-N 638.721 6.810 5 1 KKBF biogenic CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC 85590387 QZMFOSCFDWPISC-KQHSIIGPSA-O 877.306 15.054 5 1 KKBF endogenous,in-man Cc1ccc(N(C(=O)c2nnsc2C)[C@H](C(=O)NC2CCCCC2)c2ccccc2[N+](=O)[O-])cc1F 103222226 YQQARPOYTULJIX-QHCPKHFHSA-N 511.579 5.039 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(F)c3F)cc2[N+](=O)[O-])CC1 165361581 HBOKSYVEMASBCY-UHFFFAOYSA-N 866.388 6.786 5 1 KKBF CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(N(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 253953367 ZOVLPPHOOJCHSX-GHCLCFKXSA-N 941.088 6.575 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255277468 WOTSVDYWYPZSJS-CFMKBCITSA-N 580.806 6.506 5 1 KKBF O=C(O)[C@@H]1[C@H](c2nc3ccc([N+](=O)[O-])cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010604 LVPKNGCXNBXREZ-STWVUXQISA-N 505.956 5.101 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)O 587257621 MUEGASUNCGMMJP-AHZTZOCFSA-N 880.049 6.334 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)c(C)c1[N+](=O)[O-] 587264487 GMMTYMNFYDZKCQ-UHFFFAOYSA-N 532.398 6.341 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)Nc3ccc(F)cc3C)c2c1 587620550 VDUTVPAUCAZDLE-UHFFFAOYSA-N 574.590 6.252 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587842393 UXFSTWLXICEJRN-SHACYNPGSA-N 565.417 5.205 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1 587865505 AIVZHPDIJICCSB-UHFFFAOYSA-N 503.437 5.019 5 1 KKBF COc1ccc2c(c1OC)[C@](Cc1ccccc1)(C[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962674138 MZTKXJNHDHUUPC-SANMLTNESA-N 514.500 5.136 5 1 KKBF CN1CCN(c2ccc([N+](=O)[O-])cc2[C@@H]2c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963081900 UXGXCEUWFMHNRZ-ZFESHMOZSA-N 804.793 7.392 5 1 KKBF COc1ccc2c(c1OC)[C@](C)([C@@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)N(C(=O)c1ccccc1N)CC2 963133280 AJQQWZGWARTADF-QGFSVNGOSA-N 578.665 6.235 5 1 KKBF C[C@@]1(c2ccccc2NS(=O)(=O)c2ccccc2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224751 MTBZEBJPSOWYFA-VHRGECNRSA-N 785.187 7.187 5 1 KKBF NC(=O)Cc1ccc([C@@]2(c3ccccc3F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963227731 DUSMTKONVUHDAQ-WLMPYFOXSA-N 738.706 5.989 5 1 KKBF Cn1c(SC[C@@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc2sc3c(c2c1=O)[C@@H](C(=O)O)CC3 963241466 TZOXCJJNMRSIEN-LTLDANMESA-N 954.790 7.690 5 1 KKBF CC(=O)Oc1ccccc1[C@]1(c2ccc(C(F)(F)F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241496 UVGAGTNNJZUECZ-NXVGIJDASA-N 783.668 7.705 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 1561523290 KBPHJBAIARWVSC-KAODYUSPSA-N 568.886 10.403 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356439120 FOUGFFVPRFFMLC-QNGWXLTQSA-N 568.886 10.714 5 1 KKBF Cc1ccc(CC(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)cc1 26251996 ZTORJVQLJHBZSP-LVZFUZTISA-N 585.616 7.227 5 1 KKBF COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C)c5[nH]c34)c(C)c2)cc1OC 26491136 BELNZCMURHBJIO-UHFFFAOYSA-N 549.671 6.242 5 1 KKBF C[N+]1(CCCCCCCCCCCCCCCC[N+]2(C)CCC[C@@H]2COc2ccc(C(F)(F)F)cc2)CCC[C@@H]1COc1ccc(C(F)(F)F)cc1 28865230 ZWHOLXWBHSYBNV-LTKBBMDHSA-N 742.974 11.861 5 1 KKBF O=C(CCCNCc1ccc([N+](=O)[O-])cc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 59125764 UTEWLKNOTSCUIW-MUUNZHRXSA-N 507.034 5.052 5 1 KKBF C[C@@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 82134867 HCWQECLHCDILLD-OPAMFIHVSA-N 513.520 5.991 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[N+](Cc3ccc(Cl)cc3)(C(C)C)CC2)cc1 95560574 HDUFNCWFVWHJPJ-HKBQPEDESA-O 622.186 5.611 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3cc([N+](=O)[O-])ccc32)NCCCCCN1 96923661 BNSNNXCHOXOLEY-UHFFFAOYSA-P 516.602 5.263 5 1 KKBF O[C@H]1CC[C@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%18)c%14c%19c%22c%15c%18c%23c5c(c68)c%18c%11c%12c%14%15)[C@]%215CC[C@H](O)C[C@]45[C@H]2[C@H]%17%20)[C@]3(C1)C(=C9C7)[C@@H]%16[C@@H]%10%13 169367767 LSJSESLTYNKSAE-MHLNPIGHSA-N 872.938 14.166 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238749449 AUKLYTIPAXHZGH-SKXYOADASA-N 839.178 13.729 5 1 KKBF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c(C(=O)O)cc5[nH]4)c3c2)cc1 586953014 LZTUUDGYALDWPN-UHFFFAOYSA-N 714.712 6.965 5 1 KKBF COC(=O)c1cc2nc(-c3cc(-c4cccc(F)c4C)cc([N+](=O)[O-])c3)[nH]c2c(F)c1Nc1ccccc1 587135569 HXYJHWHCFNSGSJ-UHFFFAOYSA-N 514.488 6.922 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587199865 SMYWZMGSTZOFKG-DEOSSOPVSA-N 581.467 6.963 5 1 KKBF CC(C)CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587227420 YCHHOAYGQTWQFU-XMMPIXPASA-N 516.573 7.016 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc([N+](=O)[O-])c(C)cc2[nH]1)C(=O)O 587257380 IZDYCMBLSKUASJ-IGVIHKOPSA-N 836.977 5.454 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@H](C)C(=O)O)c2c1 587617630 HSVFKXZUXNFCQH-ZDUSSCGKSA-N 529.958 5.394 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1COc1ccccc1[N+](=O)[O-] 587749111 XBVLNMYANIJUQO-SHACYNPGSA-N 501.352 5.708 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@H](C)Cc2ccc(F)c(Br)c21 587854926 USUYSUWGXCDFLC-PWECECGKSA-N 579.923 6.731 5 1 KKBF Cn1cc([N+](=O)[O-])cc1[C@]1(C(Cl)(Cl)Cl)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962478717 XUOGTKIWYIXERN-IRPSRAIASA-N 641.895 6.203 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963031135 DGHCTVIDBGVPDS-ZLHGTEGGSA-N 711.515 8.188 5 1 KKBF CCOC(=O)[C@@H](C)Oc1cc(Cl)c([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1OC 963230405 YAPWAWPYNQFURA-MVVMQELISA-N 762.124 6.551 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(O)c(Cl)c2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231840 ZUHUXMIQMQTDNC-WXVAWEFUSA-N 666.426 6.571 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5C)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C 1857587561 DGJFABCTFHNMPL-LPHOPBHVSA-N 568.630 6.674 5 1 KKBF COc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 1857765701 UNSBNXNERMFXJW-PXLJZGITSA-N 822.937 7.871 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)C(C)(C)O 2356681205 LGDWPFWIHIKTNI-YQDQINPZSA-N 867.265 11.704 5 1 KKBF CCCCCc1cc(O)c(CCCCCCCCC(C)C)c(OC(=O)C=CC=CC=CC=CC=CC=CC=Cc2ccc(O)c(Cl)c2)c1 2356697188 MOQRGTHMDIJREJ-UHFFFAOYSA-N 671.362 12.369 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4077941 APVUYBAVAZUUHR-NOZRDPDXSA-N 578.836 6.023 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)OC)CCC4=C3C)C(=O)[C@@]1(C)CC 26664227 NQAAXOVIODRHMY-LCMZLXKYSA-N 580.729 6.989 5 1 KKBF O=C1c2ccccc2C(=O)N1[C@@H]1C(=O)N(c2cc3c4ccccc4ccc3c3ccccc23)[C@H]1c1ccccc1 29318265 BBPOHINRHLHHIY-ACHIHNKUSA-N 518.572 6.899 5 1 KKBF O=C(Nc1ccc2cc3ccccc3nc2c1COC(=O)OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1 43524119 NEGBTDRDPVWMSI-UHFFFAOYSA-N 582.525 6.807 5 1 KKBF CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 56897573 OENHQHLEOONYIE-LYJFTECISA-N 536.888 12.606 5 1 KKBF biogenic,in-man CCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1 84690503 PSQMXFUCTHDZBE-UHFFFAOYSA-N 559.648 6.408 5 1 KKBF CCC[C@H]1Cc2c(c(O)c3c(=O)cc4oc5c6c(c(O)c7c(=O)cc8oc2c3c4c8c57)C(=O)O[C@@H](CCC)C6)C(=O)O1 86005132 BZFKYROURDRMSO-RYUDHWBXSA-N 568.534 5.409 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105165006 GOYBEIBOVIUPPP-UHFFFAOYSA-N 535.526 5.964 5 1 KKBF Cc1cc(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150536464 IUURYJVPFGWYCA-KXQOOQHDSA-N 864.538 9.881 5 1 KKBF Cc1c(C(N)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150571929 RTUJNLWCVPVGPV-DIPNUNPCSA-N 907.563 8.980 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=CC[C@@H](CC=C(C)C)C2(C)C)C1(C)C 169636663 NTGKQTNJZISUML-ADNKMJRHSA-N 673.126 15.482 5 1 KKBF Cc1sc2c(c1C)C(=O)N/C(=C/S[C@@H](C)c1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)N2 587031780 POPGEURAWLADRV-AQDQEMTMSA-N 624.700 6.972 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc2c1 587119487 YCTIUAWATWDLEC-UHFFFAOYSA-N 572.525 5.211 5 1 KKBF CSc1sc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c(I)c1S(=O)(=O)C(C)C 587182795 NIHILSMAQSQKHV-UHFFFAOYSA-N 580.498 5.896 5 1 KKBF C[C@@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587550186 VDHWWAHYPYBMSW-CMJOXMDJSA-N 504.278 5.255 5 1 KKBF C[C@]1(c2ccc(F)c([N+](=O)[O-])c2)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963184469 GNHKTCZBSITUTQ-YZNIXAGQSA-N 542.519 5.851 5 1 KKBF Cc1c([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c2ccccn2c1C(=O)c1ccc([N+](=O)[O-])o1 963188414 WLVAPRTWTSRWHC-SPLOXXLWSA-N 547.873 5.340 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)([C@@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963353807 UFLRDPPJXGSKKU-KGCGZAPJSA-N 627.093 7.322 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@]2(CCCC[C@H]2c2ccc([N+](=O)[O-])cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963380290 IYVBPIVLFRZZLM-OHTDSXDOSA-N 618.686 7.202 5 1 KKBF Cc1cccc(C(=O)Oc2c(Br)cc(Br)cc2CC(=O)Nc2ccccc2[N+](=O)[O-])c1 1772604829 GLWNJSOUCZUBMO-UHFFFAOYSA-N 548.187 5.829 5 1 KKBF Cc1nc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)OC(C)C 1857634228 SQERKGORFNSYGE-UHFFFAOYSA-N 603.039 5.410 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cccc4c4cccc(c14)C2=O)O[B@-]1(O3)Oc2cc(O)cc3c2c(c2c4c(c(O)cc(C)c43)C(=O)c3c(O)cc([C@@H](C)CC)cc3-2)O1 2356791251 GMYUSIFGFISCEQ-PFSTUBNHSA-N 821.667 11.558 5 1 KKBF CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)Cc2cccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)c2)cc1 72137509 DLCBQADPXNMNRY-UHFFFAOYSA-N 683.787 5.130 5 3 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])c(OC)c1 26579130 BTYBILKFYYEYRM-XSHDXORVSA-N 638.765 6.440 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CC(=O)O)=C4CCC(=O)O)c(CCC(=O)O)c3C 32787489 JDRJCEDEXKHHDY-UHFFFAOYSA-N 652.704 6.333 5 1 KKBF endogenous,in-man COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@H]1c1cccc([N+](=O)[O-])c1 49793419 KZTUCFYJHTUTCB-NRFANRHFSA-N 525.772 5.706 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/c2c(C)ccc(C)c2C)C(C)(C)C[C@H](O)C1 85566602 QKSYRDNACIUQLX-JWHGNKDISA-N 548.855 11.133 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 85722176 VIOJJXRZEGPFSJ-BXHCJWOASA-N 618.899 7.924 5 1 KKBF in-man C/C(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C 100203284 PGYAYSRVSAJXTE-YXDTYOJXSA-N 600.884 8.718 5 1 KKBF in-vitro CCCCOCCCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961377 CCUDTBYKNXTTBB-QFIPXVFZSA-N 556.710 5.073 5 1 KKBF Cc1onc(-c2c3ccccc3c(Cl)c3ccccc23)c1C(=O)Nc1cc(C(=O)NCCCNC(=O)c2cc(NC(=O)c3c(-c4c5ccccc5c(Cl)c5ccccc45)noc3C)cn2C)n(C)c1 150605587 FFYWYPGSPCEWLA-UHFFFAOYSA-N 957.875 11.265 5 1 KKBF O=[N+]([O-])c1ccc([C@H]2O[C@H]3C(c4ccc(Cl)cc4)=Nc4ccccc4N3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 169304319 HWEMHNXMYAJNGD-FCEKVYKBSA-N 526.936 6.936 5 1 KKBF C/C=C/C[N+]12CC[C@@]34c5ccccc5N5[C@H]6OCC=C7C[N+]8(C/C=C/C)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@@H](C[C@@H]32)[C@@H]%11[C@@H]54)[C@@H]9[C@@H]6[C@H]7C[C@@H]%108 169356236 MFAVIEVPUXJCNM-DMDOLUHISA-N 694.964 6.448 5 1 KKBF O=C(/C=C\c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 206798421 BFQNQZIUOJLWRQ-WZUFQYTHSA-N 548.471 5.487 5 1 KKBF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586984383 KPTMSNYXOKGMEF-SANMLTNESA-N 612.436 6.027 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(OCc5ccccc5)c(Br)cc4[nH]3)c-2cc1F 587172698 KOKFZSMBFHDDOJ-UHFFFAOYSA-N 865.735 10.338 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1 587261952 FGWBZYVAHSIAKZ-SECBINFHSA-N 502.243 5.604 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@@H]1c1ccc(F)cc1 587342661 OWGZSEVYECCGCX-LDNVYYCDSA-N 620.637 5.520 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@]1(c2ccc(OC)cc2)CC(=O)c2cc(C)cc(N)c2O1 587391741 YCZKRJCZPULCGD-GDLZYMKVSA-N 500.551 6.492 5 1 KKBF CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1cc(F)c(Cl)nc1Cl 587619215 CEKGEXUEVSACTJ-UHFFFAOYSA-N 597.408 5.499 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587710777 DYHHGGOPELIQHQ-YTEVENLXSA-N 541.364 7.290 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1cc([N+](=O)[O-])c(Sc3cccc(Cl)c3Cl)s1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962677879 NVBORKMZXVQKAS-GDLZYMKVSA-N 683.557 9.112 5 1 KKBF O=C(c1ccccc1Oc1ccc([C@H]2N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1[N+](=O)[O-])N1CCCC1 962732155 XLTDUGABTKNVRX-PXDATVDWSA-N 539.510 5.358 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@]2(c3cc([N+](=O)[O-])ccc3I)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)c2ccccc21 963026102 WKZYIPILBKYJNT-HGYAJVSDSA-N 828.107 8.217 5 1 KKBF C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccccc4)CC[C@@H]12)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c2ccccc2-c2ccccc21 963223758 MDGIPGHRGCDMRO-QHGLQKGASA-N 869.968 9.933 5 1 KKBF Cc1cccc2c1[C@](c1ccc(-c3ccccc3)cc1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963854004 LLMFBHSWPQCUOM-BIMVPBQRSA-N 578.665 7.499 5 1 KKBF CC(C)C[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1 1772604194 KRUCDLDOLPAAJK-IQXDQLTMSA-N 593.702 5.341 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(O[C@@H](C)c3ccc([N+](=O)[O-])s3)c2OC(C)C)cc(OC)c1OC 1911573994 FCKXWEYQPVICNU-JJEJIETFSA-N 529.611 6.788 5 1 KKBF CC(C=CC=C(C)CCC(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC(=O)[C@]1(C)C[C@H](O)CC1(C)C 2356739359 UGCDJESIWOSLNA-SVNOZOSCSA-N 604.916 9.513 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H]1OCc1ccc([N+](=O)[O-])cc1 2356862724 HIXIARAILBPEQH-CASOHFBUSA-N 659.648 6.429 5 1 KKBF C/C(=C1/N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1cc2ccccc2oc1=O 1628938 AEBZTTXIXDKQIR-UCQKPKSFSA-N 564.779 6.342 5 1 KKBF CCCCCCC1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215025 VJLHTDQPCBFRSL-CLJLJLNGSA-N 509.603 5.951 5 1 KKBF O=c1oc2c(c(O)c1[C@H](c1cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c1)C1CC1)CCCCCC2 13761637 FHLKWABDKZNSCT-DEOSSOPVSA-N 524.595 5.255 5 1 KKBF CN(C)CCCNCc1ccc2nc3c(ccc4cc5cc(CNCCCN(C)C)ccc5nc43)cc2c1 39167220 JVZSGDGVERXIET-UHFFFAOYSA-N 508.714 5.172 5 1 KKBF O=C1c2ccccc2C(=O)N1CCOC(=S)N(C(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccc(Cl)cc1 44430726 WZRVZKSADKYLIL-UHFFFAOYSA-N 544.372 5.146 5 1 KKBF COc1cc(OC(=O)[C@H]2CC[C@H](N(C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 101673591 MRXGJIZZXAOMMW-UWUCFLGISA-N 625.762 7.579 5 1 KKBF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)CS[C@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 103211628 LZUFTPPXLNVEKX-MHZLTWQESA-N 611.640 5.575 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298649 HXMKDDKWRMCIPU-GRPYAHQMSA-N 561.594 5.313 5 1 KKBF COc1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 169356579 CECAKDDCVJSYQL-BEDBRWDNSA-N 887.134 7.731 5 1 KKBF O=C1c2ccccc2C(=O)N1CCC[N+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N+]6(CCCN7C(=O)c8ccccc8C7=O)CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@@H]46)C2 169710344 OTLPHMQIJSTWNB-DLJVMKDUSA-N 961.176 6.669 5 1 KKBF CC1(C)C[C@@H]2C[C@@](C)(CN2CCC(=O)Nc2ccc3c(O)c4cc(NC(=O)CCN5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)ccc4c(O)c3c2)C1 169716211 ZEYPOAASVLSKLL-UIDRCPLRSA-N 654.896 7.863 5 1 KKBF C1=C2C[N@+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N@@+]3(Cc4ccc5ccccc5c4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 253634896 VYFNVSCLXKFRFB-LPSWHLNZSA-N 869.166 10.368 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[C@H]2CC[N@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 253896521 NMLLDSGALUOMAS-DLOAKVHDSA-O 642.560 5.167 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587046699 JTDIWJZJFFKDOR-OAQYLSRUSA-N 558.422 6.560 5 1 KKBF Clc1ccc(/C=C2\CCc3c2nc2ccccc2c3-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 587074528 BDGBEOLPIBTSEI-HTXNQAPBSA-N 510.000 8.015 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587226523 UCERJHSZWQEJPW-VWLOTQADSA-N 577.479 7.640 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2ccc([N+](=O)[O-])cc2[nH]1 587257359 IHRFHUIAHPQRFH-TYUKPTCISA-N 822.950 5.461 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4ccc([N+](=O)[O-])n4)cc3)c(=O)c3ccccc23)c(O)c1 587663747 OQIZUDDQOGKIRG-UHFFFAOYSA-N 594.672 6.017 5 1 KKBF CC(=O)c1cc([C@@]2(C(Cl)(Cl)Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]c1[N+](=O)[O-] 587685082 SCKOCNYNQAXDNK-HYORBCNSSA-N 513.578 5.175 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717016 WPFUSVPXEHKLTL-JCQPUDPBSA-N 555.391 7.431 5 1 KKBF Cc1cc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 962574653 VIKDUNHSMICKNO-BNHMMOKISA-N 612.642 6.246 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2coc3ccc(Cl)cc3c2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211046 ABXUJVDZJRFPEG-WNJJXGMVSA-N 684.013 6.318 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC[C@H](C)CCC1=C(C)CCCC1(C)C 2356665416 GMIFARVLXYYPTL-LBHUVFDKSA-N 556.919 11.881 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)C 2356690509 ZSLHSVCDHQRPAB-UHFFFAOYSA-N 582.957 13.033 5 1 KKBF COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c([O])c4c5c(ccn4C)cc(OC)c(O)c5c3cc2OC)cc1OC 2356825296 ARSIRXCCZRZFMF-HHHXNRCGSA-N 693.773 7.950 5 1 KKBF C=CC1=C(C)c2cc3nc(cc4[nH]c(cc5c(C=C)c(C)c(cc1n2)n5C)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 38154162 PVFDRPFABLMUFH-UHFFFAOYSA-N 576.697 7.514 5 1 KKBF C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(I)cc1 84672575 QVEPAYZAMVGNIW-UHFFFAOYSA-N 569.454 7.579 5 1 KKBF C/C=C1\C[N+]2(C)CC[C@@]34c5ccccc5[N+]5=C[C-]6[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C\C)c7ccccc7[N+]7=C[C-]([C@H]1C[C@@H]32)[C@]54O[C@@]679 85491721 DWELRYDMYVJVSL-SPOUSEEASA-N 596.819 5.302 5 1 KKBF biogenic,in-vitro COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H](CO)Cc2ccccc2)cc1OCc1ccccc1 104323556 HCUOTTHDTXCROR-XMMPIXPASA-N 623.618 5.567 5 1 KKBF Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C 150339202 IUXZRSUDCUOHPK-DIPNUNPCSA-N 908.547 9.579 5 1 KKBF in-vitro CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(-c5ccccc5)cc4)CC3)cc2)cc1[N+](=O)[O-] 150534452 WFNXNJFAMBCPBZ-VQJSHJPSSA-N 855.099 8.894 5 1 KKBF CC(=O)Nc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 165204469 KSPRCZOJMAMCDC-UHFFFAOYSA-N 853.398 7.945 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 169296164 UDEGQRNNGVHRAM-CJZYMOIJSA-N 897.035 5.616 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c7ccccc7cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 299843457 VWMQAEAFYYKUER-OEZUCCILSA-O 822.932 6.422 5 1 KKBF C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@H](C)[C@@H]5CCC(=O)O)[C@@H](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C 503950507 XACFZCRJEVBOKJ-PVMFMXGYSA-N 590.680 5.759 5 1 KKBF biogenic Cc1cc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)ccc1-c1ccc(C(=O)O)cc1 586878613 HHPAPXHJXFXITD-UHFFFAOYSA-N 582.568 7.186 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)ccc1Cl 586948564 KKDMDSWQCNTEHP-UHFFFAOYSA-N 582.776 5.272 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cnn4cccc(Br)c34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587006932 SJIAPGRHYJCIMU-UHFFFAOYSA-N 567.355 5.922 5 1 KKBF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587217003 AJDMLVAGQBHJNA-HHHXNRCGSA-N 663.683 6.934 5 1 KKBF O=C(NC1(c2nc3cncc([N+](=O)[O-])c3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236289 JKRFQLDJBFGLGP-UHFFFAOYSA-N 511.582 6.344 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2c1 587620185 RNBCLRYCBDHQEZ-UHFFFAOYSA-N 582.944 6.118 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@H]3CCCCN3C)c3ccccc23)N1 587739016 SGNIPDBUBLWDRQ-OXNMKTKCSA-N 717.421 7.366 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587750538 IOLDJMPIYNLKFO-QKVFXAPYSA-N 505.344 5.045 5 1 KKBF CN1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4n3Cc3ccc(C(F)(F)F)cc3)cc2)CC1 653874657 ZZERETKCCUIWCO-UHFFFAOYSA-N 537.542 5.621 5 1 KKBF Cc1ccc(Oc2ccc([C@@]3(C)c4ccncc4C[C@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])cc1C 962399719 DHJMKZCCMZYCGR-RIEGYYRVSA-N 655.707 7.923 5 1 KKBF O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1[C@]21c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962470224 BBMMYLPZNKIKRG-JJQXXVEZSA-N 639.620 6.221 5 1 KKBF CCc1ccccc1NC(=O)C[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962622517 CBTANYIZOYZEIX-NHZFLZHXSA-N 546.671 6.177 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2ccnc3c([N+](=O)[O-])cccc23)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963103101 YLFFFGNHRWLHFY-PUDHBBIYSA-N 591.667 7.536 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCNc3c(Br)ccc(F)c32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214671 LUWBPOWERDYBOV-JQJBXXCASA-N 719.476 6.430 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](COC(F)(F)F)(c2ccccc2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963237173 NUYLAGBTZVFBRL-XYFQYJLHSA-N 758.456 7.012 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1OCC(F)F 963243065 ZDIJDBKTABJNLU-SETSBSEESA-N 721.622 6.220 5 1 KKBF CC(=O)Nc1ccc([C@]2(C)NCCc3ccc(O)cc32)c(OC(=O)c2cc(F)c(N(C)Cc3ccccc3)c(F)c2)c1[N+](=O)[O-] 963342784 SWSMQWHRLZLDSU-XIFFEERXSA-N 616.621 5.802 5 1 KKBF O=[N+]([O-])c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1772641510 NKPCHWZCDHCQIO-UHFFFAOYSA-N 704.746 11.140 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 2480733 JCLZGNOHRRATPH-UHFFFAOYSA-N 547.873 6.407 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154076 ZFKJCCCMUIGKIM-VPUSJEBWSA-N 588.444 5.768 5 1 KKBF C[C@@H](NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4208340 IGCSFYHOXFNQNM-YQBXISBOSA-N 502.329 6.010 5 1 KKBF CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)oc1c3c(c(O)cc14)OC(C)(C)C=C3)C=CC(C)(C)O2 15206055 HELZOIKDBUMPQF-UHFFFAOYSA-N 500.547 6.981 5 1 KKBF biogenic Cn1c2ccccc2c2c(=O)n(CCCC(=O)NCC(=O)N(C(=O)NC3CCCCC3)C3CCCCC3)c3c(-c4ccccc4)nnn3c21 29052440 NBBQZQSCXCLMPL-UHFFFAOYSA-N 664.811 5.303 5 1 KKBF O=C(CCCn1cc(-c2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)nn1)Nc1ccc([N+](=O)[O-])c2ccccc12 66101838 GUKCYFQMOYZAPP-UHFFFAOYSA-N 577.553 6.242 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85560072 ZPAYLLVKQCNXOK-JEHIXBSSSA-O 811.159 12.688 5 1 KKBF endogenous,in-man CCN(CC)C(=O)[C@@H]1CCCCN1Cc1c(Br)c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc12 103173601 ZTYNNCQHTMEQEA-QHCPKHFHSA-N 573.528 6.013 5 1 KKBF COc1ccc(/C=C2\S[C@@H](c3cccc([N+](=O)[O-])c3)N(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 103217167 MLBDJMYDWAYTID-OINPTKSXSA-N 537.597 6.231 5 1 KKBF COc1cccc(OC)c1CNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175485 FNONUZDOLVEYOV-QOYWPIMFSA-N 545.640 5.482 5 1 KKBF CCCCCc1nc(-c2cnc(N(C)CCc3ccc(OC)c(OC)c3)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 105198644 WVHXGNBMIDADFW-UHFFFAOYSA-N 545.640 6.444 5 1 KKBF C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N(c1ccccc1)[C@@H]1[C@H]2CC[N+]3(Cc4ccc5ccccc5c4)CC4=CCO[C@@H]6[C@@H]1[C@H]4C[C@@H]23 169289667 VYFNVSCLXKFRFB-MBKSVEOUSA-N 869.166 10.368 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C/C=C(C)\C=C\C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1 255211252 FXILFHWSQWCPCS-YYZXFJLBSA-N 664.949 9.345 5 1 KKBF O=C(N[C@H](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587032819 COTDEIGVASZWTP-DEOSSOPVSA-N 631.761 8.567 5 1 KKBF O=C(O)c1cc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587033463 VQIMMFPFPNRFIU-UHFFFAOYSA-N 559.603 6.853 5 1 KKBF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc6nc7ccccc7nc6cc5[nH]4)(C3)C1)C2 587088859 SZPFNPRMLOMCDZ-HMLYOGAWSA-N 531.447 6.061 5 1 KKBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c5cccnc5c5ncccc5c4[nH]2)cn3C2CC2)C1 587173482 XELZCDXWQJPVKK-QGZVFWFLSA-N 533.611 5.433 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200188 AALQIHFNOFRKNI-QJWGWKRISA-N 641.522 7.761 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)s3)c(C(=O)C(F)F)c2c1 587619247 DRBZMAYZKMOWSR-UHFFFAOYSA-N 521.523 5.370 5 1 KKBF CCOc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc([N+](=O)[O-])cn1 587752313 QWMHJAGGMJHIMU-JCQPUDPBSA-N 502.340 5.706 5 1 KKBF COc1ccc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)cc1O 587786107 HZILMMSMYULGFA-UHFFFAOYSA-N 570.557 6.893 5 1 KKBF CC(C)CCCCCCCCCCCCCCCCCc1nc2cc3nc4ccccc4nc3cc2[nH]1 587957868 YFFWCSRPSULJIN-UHFFFAOYSA-N 500.775 10.099 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cc(OC)cc(OC)c2)ccc1C 653737397 ORFNDVRLMKJBFQ-UHFFFAOYSA-N 571.594 5.309 5 1 KKBF CC(=O)CSc1nc(SC[C@]2(C)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)nc2c1sc1nc3ccccc3n12 962949135 BJDJWBQGFOCZIC-NDEPHWFRSA-N 643.782 6.851 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@]2(c3ccccc3CC[C@@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044285 VLKVJYFBVVOIMX-FWRZCIEVSA-N 725.119 8.900 5 1 KKBF CSc1ccc([C@@]2(c3[nH]c(O)nc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213837 HURBOMOHBQMIHM-GOOPYHEFSA-N 723.720 6.220 5 1 KKBF CC(C)(C)OC(=O)NC[C@@H](Cc1cncc2ccccc12)[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215517 BLFGTOJUEWALCE-RVSJUDRJSA-N 789.798 7.442 5 1 KKBF Cc1c(F)cc(F)cc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240838 SIKUWOGMORHCOD-XCZPVHLTSA-N 631.544 6.145 5 1 KKBF CC[C@@]1(CSc2ccccc2[N+](=O)[O-])c2cc(O)ccc2CCN1c1nc(Cl)nc2c1ncn2C(C)C 963929054 SENYMHPAGGQYSJ-AREMUKBSSA-N 539.061 6.135 5 1 KKBF COc1cccc(CCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4209119 VLHIYKKUMJMMLK-RDGATRHJSA-N 544.391 5.370 5 1 KKBF CN(C[C@H](CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1 28370552 WNCSGJGYRJVQLT-QHCPKHFHSA-N 556.490 6.131 5 1 KKBF CC/N=c1/cc2oc3cc(NCCCOC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058474 APMYRUXHKLOLHY-COPOJKCPSA-N 560.695 6.209 5 1 KKBF C[C@H]1CCCC[C@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1cccc([N+](=O)[O-])c1 82134364 AVIMJALUSLHDEF-KSFYIVLOSA-N 513.520 5.991 5 1 KKBF CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)N(CCN1CCOCC1)[C@H](C(=O)NC(C)(C)C)c1ccc(-c2ccccc2)cc1 95615643 XXRPTBXHNMFBKI-MJPWBCPGSA-N 830.983 6.943 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cncc(I)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587184222 FUHPJHJXVJJPSA-UHFFFAOYSA-N 575.318 5.512 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(C4CCN(c5ccc([N+](=O)[O-])c(C(N)=O)c5)CC4)[nH]c3cc21 587262554 CLDQTMFDRAFXMH-UHFFFAOYSA-N 703.664 5.373 5 1 KKBF COC(=O)c1ccc(Oc2ccccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c([N+](=O)[O-])c1 587575900 LGURCZZDYNDVDB-IGKIAQTJSA-N 513.458 5.582 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587747162 MRVXKRLCUZLZEI-MQNRADLISA-N 529.362 5.174 5 1 KKBF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)CC1 587863143 RXSXZQJCMODSET-UHFFFAOYSA-N 575.544 5.231 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587958196 BRHDYSFXJJPVME-WWMAXSSBSA-N 526.519 9.088 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@]12CC(C)(C)CC1=C2[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc2N1 962994643 NBVZQAZCTJWSIW-GKCOYCRUSA-N 707.227 8.471 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)c1ccc(Cl)cc1 963029194 UIRFWVAZJYWBHZ-HOFKKMOUSA-N 576.392 6.884 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCC2OCCCO2)(c2c3ccccc3cc3ccccc23)N1 963172112 CNRXLQCNKJEWEA-AYWVHJORSA-N 570.007 7.051 5 1 KKBF COc1ccc([C@]2(c3c(C)n(CCN4CCOCC4)c4ccccc34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213290 GXBNUNRMVQEZKD-RDXBGATESA-N 853.885 7.365 5 1 KKBF CSc1ccc(CC[C@]2(c3cc(F)cc(Cl)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219141 HASCHORKXACVAQ-OMGNGIFRSA-N 784.218 8.860 5 1 KKBF Cc1nc(Nc2cccc(C(F)(F)F)c2)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219274 HJOSZSMZLHCNQE-GOOPYHEFSA-N 775.718 8.260 5 1 KKBF CN1CCN(Cc2ccccc2[C@@]2(c3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963230948 JIYPDRCRRUUCDL-HQLCZOSHSA-N 804.256 7.162 5 1 KKBF O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(C(c4c[nH]c5ccc(Cl)cc45)c4c[nH]c5ccc(Cl)cc45)cc3)o2)cc1 1857636741 HGOARUIMHGBLLA-UHFFFAOYSA-N 580.431 8.761 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356517038 UKZNVYFIFVPGRZ-ZGDYCZPGSA-N 588.917 9.390 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 2356602814 MMYRDQLKHIDOMP-MRLHUKODSA-N 618.899 7.673 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@]1(C)O 2356705763 CSPFTKVVQSYLRS-QMSOITNOSA-N 602.900 8.558 5 1 KKBF O=C(CCCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)N[C@@H]1c2ccccc2CSc2ccccc21 13820566 CKCBNTPFARQMKX-MUUNZHRXSA-N 502.640 5.009 5 1 KKBF COc1cc([C@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO[P@@](=O)(O)Oc2ccc([N+](=O)[O-])cc2)ccc1O 72106480 KXZCBJVJOVTJEH-FREGXXQWSA-N 681.499 5.276 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC 96015513 AAYOXXRTLLISDA-VTRDQUNLSA-O 839.213 13.469 5 1 KKBF in-vitro,metabolite COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccc(OC)cc4[N+](=O)[O-])C(=O)[C@H]23)cc1 195292365 SSIWVYBQEYMNGF-VRPSVXKOSA-N 692.724 6.810 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\c3cc(Br)c4c(c3)OCCO4)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587000739 KFSAXASBXYFLMV-BHQIHCQQSA-N 611.404 6.549 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587010395 JUTFFBUJRXTJGG-RDDMENKBSA-N 523.946 5.240 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587058856 RUWDOPJJXVAKDQ-UKILVPOCSA-N 600.300 7.812 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587199775 NYLMGPOEIYWJMD-DHUJRADRSA-N 711.771 8.575 5 1 KKBF O=C1C[C@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587502059 DSNPTDWSEGXGAD-HSZRJFAPSA-N 555.368 6.364 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Br)cc3O)c(C)c2c1 587618365 OEWOAAANWGPHSO-UHFFFAOYSA-N 532.372 5.329 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3ccccn3)c2c1 587618395 PHBZADAGOQIQEP-UHFFFAOYSA-N 534.981 6.268 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587936852 LMTCJJPLJDSXDK-LRBWJEMJSA-N 886.831 6.143 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)(c1c[nH]c3ccc([N+](=O)[O-])cc13)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962671083 IEDSFNSINATOGW-HHHXNRCGSA-N 539.510 6.074 5 1 KKBF COc1ccc2c(c1OC)[C@](CCCC1OCC(C)(C)CO1)(c1cccc([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962683377 XRLVCPXDAYKQIT-XIFFEERXSA-N 642.671 7.142 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@]2(c3ccccc3CC[C@@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044298 VLKVJYFBVVOIMX-OZWIIZNWSA-N 725.119 8.900 5 1 KKBF Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963239323 PUZKGERQTXJLJR-WNOXWKSXSA-N 724.726 8.324 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(C)cc3)c2c1 1857763291 QLADKKAWQUQTLA-MUUNZHRXSA-N 506.071 6.247 5 1 KKBF CC(C=CC=C(C)C=Cc1c(C)cc(O[C@H]2CCCCO2)c(C)c1C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)cc(O[C@@H]2CCCCO2)c(C)c1C 2356706329 BVVJOZXISDAMBH-DKSDCYBHSA-N 729.058 13.528 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)CO 2356706865 WCOVBOMHPCOREG-RGULYWFUSA-N 570.902 10.795 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4207871 LBZNWUUGDPRCBB-VPUSJEBWSA-N 552.027 5.971 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215052 CECXRBPYFSCFOR-SVBPBHIXSA-N 525.646 6.240 5 1 KKBF Fc1ccccc1-c1c2nc(c(-c3ccccc3F)c3ccc([nH]3)c(-c3ccccc3F)c3ccc([nH]3)c(-c3ccccc3F)c3nc1C=C3)C=C2 29227860 XUHATPGNPVVDOZ-UHFFFAOYSA-N 686.712 11.880 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@H]1c1cccc([N+](=O)[O-])c1 42989043 AWMPVMBRBJNFBG-NDEPHWFRSA-N 566.577 6.770 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccc(C)cc4)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 82163866 MCIZJXVMLROFKL-UHFFFAOYSA-N 509.591 6.771 5 1 KKBF COc1cc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3cc4c5c(cc(OC)c(OC)c5c3cc2OC)CCN4C)cc1OC 85948144 ZZIXUROSFYZXOH-GDLZYMKVSA-N 694.825 7.610 5 1 KKBF CC1(C)C[C@@H]2CN(CCC(=O)Nc3ccc4cc5ccc(NC(=O)CCN6C[C@@H]7CC(C)(C)C[C@@](C)(C7)C6)cc5nc4c3)C[C@](C)(C2)C1 101325592 SCWNDIPKIKGPJD-CMZAKOILSA-N 651.940 8.342 5 1 KKBF O=C(O)CCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(F)cc3)CC(O)=C2[C@H]1c1ccc([N+](=O)[O-])o1 102365955 RZOLBFBPRVITPM-RKOGDMNLSA-N 519.485 5.742 5 1 KKBF COc1ccc(OC)c(CCNc2ncc(-c3ncc(-c4ccccc4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)c1 105190979 FLIKAOJLQQMHDX-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF COc1cc2c(c3oc4cc(C)ccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150625708 VRVWUIMYYASGCX-VQKGBTERSA-N 716.780 6.174 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627252 XJQMOSXZKQGRNI-ZETZOIKNSA-O 739.008 10.514 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC1 473116730 XRMMDZSSROXOHT-UVTBUIGASA-N 706.929 7.123 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc8nc9ccccc9nc8cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586906838 FIZYXHDIYSGSJW-LLMQMSSYSA-N 638.765 5.057 5 1 KKBF O=C(O)c1cc2[nH]c([C@H](c3ccc(Br)cc3)N3CCCC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586984254 DGLRRHJCVBDEJW-PMERELPUSA-N 610.464 6.793 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc4nc(C(F)(F)F)[nH]c4c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587120365 GBUZNHPMDIUEBY-UHFFFAOYSA-N 556.456 6.407 5 1 KKBF O=C(O)c1cc2[nH]c(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587121070 QIMWNQBOKPMGKV-UHFFFAOYSA-N 712.438 8.003 5 1 KKBF O=C(O)c1cc2[nH]c(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587167227 IRTYYTZBAXYNNW-UHFFFAOYSA-N 627.631 6.513 5 1 KKBF O=C(Nc1cccc(Cc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587244233 NJJHBIJMFLYUON-UHFFFAOYSA-N 535.516 6.331 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3OC)c(NC(C)C)c2c1 587620567 DWMWKLZVCBVVAC-UHFFFAOYSA-N 510.572 5.381 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3C)c(N3C(=O)[C@H](NC(=O)Nc4cccc(C)c4)N=C(c4ccccc4)c4ccccc43)c2c1 587621464 VIESINPJXSIKQE-QLKFWGTOSA-N 819.900 8.833 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cc3ccc(OC)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587664082 WOKHCTDGZLMKHF-UHFFFAOYSA-N 558.635 5.975 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(c1cc([N+](=O)[O-])ccc1N)c1ccccc1Cl 961773175 DVSBHZPXEAMHEU-LJAQVGFWSA-N 535.044 6.274 5 1 KKBF COc1ccc([C@@H]2C[C@@H]2[C@@]2(c3ccccc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225781 BCEIMEMLBBRIFJ-YWWJMZOVSA-N 727.726 7.525 5 1 KKBF CN1C(=O)[C@@]2(c3c(Br)cccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963225904 CFMVTTVAEOLWQV-JQJBXXCASA-N 715.469 5.452 5 1 KKBF O=[N+]([O-])c1ccc(CCNc2ncnc3cc(OCC4CCN(CCN=c5cc[nH]c6ccccc56)CC4)ccc23)cc1 1772609542 RXQDBUYKNFCDAX-UHFFFAOYSA-N 577.689 5.366 5 1 KKBF COc1ccccc1CNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081629 LTPZZWCUVYUNDE-GMAHTHKFSA-N 500.338 5.318 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82175519 ZLXDPWWEAZJLEG-UHFFFAOYSA-N 721.772 5.099 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@@H](O)CC1(C)C 85839938 DKHPMPVMENETGL-JEUMLOCWSA-N 552.887 11.599 5 1 KKBF endogenous,in-man Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)CCc3ccccc3[N+](=O)[O-])cc2)cc1 95590047 XRJPRMRAACSQDB-UHFFFAOYSA-N 558.538 5.212 5 1 KKBF Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccc(S(C)(=O)=O)cc4)CC3)c2)c(C)c1 103230426 NNDAKTBKYXTYFI-UHFFFAOYSA-N 523.655 5.792 5 1 KKBF O=C1S/C(=C\c2sc(SCc3ccc(Cl)cc3)nc2Cl)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 103288481 QRDUIQGZEAIKLD-MFOYZWKCSA-N 538.459 6.887 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]2(O)C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 146809944 DJOWTWWHMWQATC-OYQUVCAXSA-N 602.900 8.713 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(CO)c1 165254116 XNMSQAKVCQKVST-UHFFFAOYSA-N 855.414 6.775 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@@H](C)O)C(C=O)=C1CC(C)C 238765589 AVWNZEJXVRHXPR-HROGVKOUSA-N 827.123 12.072 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(CC)=C4C)c(CC)c3C 238780909 RVKTWTYXEFTIPY-UHFFFAOYSA-N 594.756 7.688 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C(=O)[C@@H]2C 255230147 LXOSCHGJFLZVOK-QLDIAICVSA-N 582.869 9.679 5 1 KKBF CN1C[C@@]23CC4=c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c(c%17c%18c%19c%20c%21c%22c%23c(c5c5c6c6c8c%11c8c%11c%12c%12c%14c(c%15%18)c%14c%19c%22c%15c%18c%23c5c(c68)c%18c%11c%12c%14%15)[C@]%215CN(C)C[C@]45[C@H]2[C@H]%17%20)[C@]3(C1)C(=C9C7)[C@H]%16[C@@H]%10%13 299808588 VYNJRQTWQIYHDN-DDAILORMSA-N 842.916 12.967 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCNC(=N)N)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cccc12 586938119 UYPJSZAWHOCLHJ-NDEPHWFRSA-N 733.807 5.347 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc3nc4ccccc4nc3cc2[nH]1 587142324 UXSBNLAEPDYAFD-LMKMVOKYSA-N 533.991 6.581 5 1 KKBF O=C1c2ccc(O)cc2O[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)[C@H]1c1ccc(F)cc1 587342659 OWGZSEVYECCGCX-HJIQQCSTSA-N 620.637 5.520 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c5c5c7c(c(O)cc(CO)c7c1c2c5c34)[C@]61Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587358283 WHVFCUOVSITVKF-LWOWNENESA-N 748.671 7.337 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 587615179 WTPRBXNBPOYIBM-JYFHCDHNSA-N 505.935 6.808 5 1 KKBF COc1ccc(C(=O)c2c(C(F)(F)Cl)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)cc1 587617617 GVYPKBUMXCQWPE-UHFFFAOYSA-N 565.938 5.413 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)CCn3cc([N+](=O)[O-])c(C)n3)c(=O)c3ccccc23)c(O)c1 587663814 SBRNPBCFDDTPPQ-UHFFFAOYSA-N 546.628 5.319 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(-c3ccccc3)n1)N(C)[C@H](C)C2 962635642 MBCMFQUVXIYYSX-VOIUYBSRSA-N 517.611 5.514 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CCc2cccc(Br)c2)(c2cccc(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221001 JJAUJAPCDZFBRC-XPNCQOHCSA-N 782.575 8.247 5 1 KKBF Cc1cccc([C@@]2(c3ccc(C4OCCO4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963227584 CUIMBAIWBWKHEQ-GVICWXJLSA-N 743.725 7.115 5 1 KKBF CCOc1ccc([C@]2(C[C@H](Sc3ccc(Cl)cc3)C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227713 DPNYYIXBVUTDOX-WYPDUJPZSA-N 840.263 8.400 5 1 KKBF COc1cc2c(=O)c3c(O)c4c(c(CC=C(C)C)c3oc2c2c1[C@@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)O[C@@H](C)C4(C)C 2356594028 FZCGEJLHEWDOTR-INDDNBPWSA-N 606.668 6.194 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356706654 PATYWYIXFHUKCT-ZKWIFHCDSA-N 787.135 11.142 5 1 KKBF Cc1cc(=O)c2c(O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c(O)c6c(=O)c(C)c(C)oc6cc45)c3cc2o1 2356727613 MZJTYCFVLKBIBG-UHFFFAOYSA-N 528.469 5.032 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4045696 YDRHHCCFYJOOQX-BDYUSTAISA-N 587.460 5.436 5 1 KKBF COCCC1=Cc2nc1ccc1[nH]c(cc1CCOC)c1nc(ccc3[nH]c2cc3CCOC)C(CCOC)=C1 26672512 LOZOGLWXJGCFDX-UHFFFAOYSA-N 542.680 5.847 5 1 KKBF O=[N+]([O-])c1cccc(/C=C/S(=O)(=O)Nc2cccc(OCc3cn(Cc4cc5ccccc5s4)nn3)c2)c1 72180302 NXUZMZIQPVULLH-VAWYXSNFSA-N 547.618 5.441 5 1 KKBF COc1cc(CCNc2ncc(-c3nc4ccccc4s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc(OC)c1 82163740 RRIBJWSMSUENFE-UHFFFAOYSA-N 513.579 6.000 5 1 KKBF COc1ccc2c(c[n+]3c4c2ccc2c5c(cc(c24)CC3)OCO5)c1OC(=O)c1ccc(C)c([N+](=O)[O-])c1 96935109 BEIMPEKSTHCEKA-UHFFFAOYSA-N 509.494 5.163 5 1 KKBF Cc1ccc(N(C(=O)c2snnc2C)[C@H](C(=O)NC2CCCCC2)c2cccc([N+](=O)[O-])c2)cc1F 103218370 PGIZVQRDBPJTKT-QFIPXVFZSA-N 511.579 5.039 5 1 KKBF Cc1ccc(CCNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105191500 CDNMEFPVBSNTGM-UHFFFAOYSA-N 562.482 8.112 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)[C@@H](N)Cc5ccccc5)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 150607889 HOPUKKOMOREREE-CRKOEVGVSA-N 939.136 12.341 5 1 KKBF O=C(O)CCC(=O)O[C@@H]1CC[C@@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@@]53C1 169356862 CEOMXEPULQWMQZ-LLMBGQROSA-N 894.856 16.317 5 1 KKBF C/C=C1\C[N@@+](C)([O-])[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@H]1[C@@H]2C(=O)OC 255208834 FCBKMLKKVUOVOU-LTJZSQMXSA-N 720.911 6.502 5 1 KKBF CC[C@]12C=CCN3CCc4c(n(c5ccccc45)[C@@H](c4ccc5c(c4)[C@@]46CC[N@+]7([O-])CC=C[C@@]8(C[C@@H](C(=O)OC)[C@]4(N5)[C@H]8C)[C@@H]67)C1)[C@@H]32 255260330 PZWIMIHBVUSBTP-IMGMUUERSA-N 628.817 6.388 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587575354 JODPCMDAVLUCLW-SHQCIBLASA-N 513.458 5.582 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(C(F)(F)F)cc1 587620638 WDPWJXCRMQRPQW-UHFFFAOYSA-N 547.511 5.698 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(=O)O)cc3)c(-c3ccccn3)c2c1 587621214 RSHBKCYTPNMMRK-UHFFFAOYSA-N 544.545 5.313 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c([C@@H]3CCCCN3C(=O)OC(C)(C)C)c(C)c2c1 587621662 ZFGHLOMPSRJVEI-FQEVSTJZSA-N 544.630 5.656 5 1 KKBF COc1cccc(CCN(C(=O)c2ccc(Cl)nc2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 653699628 SSPNVZHMGUOANZ-MHZLTWQESA-N 551.043 5.527 5 1 KKBF COc1ccc2c(c1OC)[C@](c1ccc(C)c([N+](=O)[O-])c1)(C(F)(F)F)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672196 IZXINNLODIMJGK-RUZDIDTESA-N 568.470 6.444 5 1 KKBF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]1(CCNc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 963685962 JJZGOFRROUDPSX-VHYZKNOSSA-N 672.738 6.246 5 1 KKBF O=C(/C=C/c1ccccc1Cl)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772582994 WCCURKPGTWDEPT-SFQUDFHCSA-N 637.139 6.223 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)C)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356752919 DPLWWCUUIYTESL-NCRNUEESSA-N 639.021 12.376 5 1 KKBF COc1c(O)cc2c(c1OC)[C@@H](c1c(O)c(OC)c(O)c3c(=O)c4ccccc4oc13)c1ccccc1O2 14587512 WQRHEPNSYLUUFS-IBGZPJMESA-N 514.486 5.375 5 1 KKBF biogenic COc1cc2c(cc1OC)CN(CCc1ccccc1NC(=O)c1cccc3c(=O)c4cccc(OC)c4[nH]c13)CC2 26492007 DSDAYTSUDNBYCX-UHFFFAOYSA-N 563.654 5.560 5 1 KKBF CN(C[C@@H](CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 26579494 XFWDWTNIJAGIEH-JOCHJYFZSA-N 652.622 5.517 5 1 KKBF Cc1cc(C)cc(-c2c(OCC[C@@H]3NCCc4ccccc43)c3cc([N+](=O)[O-])c(Cl)cc3[nH]c2=O)c1 29476318 RPIIPTFPWNCXIX-QHCPKHFHSA-N 503.986 6.029 5 1 KKBF Cn1cncc1[C@@](O)(c1ccc(Br)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1 40393151 LGNFVCZRMHOUOL-VWLOTQADSA-N 504.340 5.788 5 1 KKBF Cc1nc2ccccc2c2ccc(C[C@H](N)C(=O)N[C@@H](Cc3ccc4c(c3)c(C)nc3ccccc34)C(=O)O)cc12 49853554 AAKYISGKUZXXHQ-NYDCQLBNSA-N 542.639 5.388 5 1 KKBF CCCCCc1nc(-c2cnc(N[C@@H]3C[C@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174312 GUCKZEJNLWOEIZ-QTXCTVDDSA-N 503.647 7.231 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C(=S)Nc2cccc([N+](=O)[O-])c2)[C@@H]14 95586095 CFFLWDWEIDAOBN-OEUVZEAVSA-N 555.741 6.500 5 1 KKBF Oc1ccc2c3c1O[C@@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 101100107 IBSRUZNQVVJFNR-CLHCAUHASA-N 533.668 5.848 5 1 KKBF O=C(O)c1c(=O)c2cc(F)c(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2n2c1sc1ccccc12 101144680 YKMNUNYUQBSOKF-UHFFFAOYSA-N 563.010 5.643 5 1 KKBF Cc1ccc(CNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)o1 105190410 JMRFSYNUQFIYDY-UHFFFAOYSA-N 538.416 7.663 5 1 KKBF CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1[N+](=O)[O-] 150534455 VZLURBNPWODETA-PGUFJCEWSA-N 846.998 8.246 5 1 KKBF Cc1nc2ccc(Oc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc3C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)cc2s1 165231029 GWEDSUABCBFJQR-UHFFFAOYSA-N 867.450 8.905 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169291016 IBSRUZNQVVJFNR-JRFYJOMUSA-N 533.668 5.848 5 1 KKBF CC(C)CC[C@H](C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCC(C)C 169371766 SWCZPLSYIQCKHS-TUXGATLDSA-N 803.932 6.007 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(I)c1 254119943 NBDQOHLXDAXRRA-IPVZJJEISA-N 929.853 6.477 5 1 KKBF O=C(O)c1ccccc1/C=C/c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586878788 HKTKOHAEKKONDO-BJMVGYQFSA-N 518.481 5.714 5 1 KKBF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)c3c2)cc1 586951855 BZPGIUVCQZFPGQ-UHFFFAOYSA-N 562.611 5.780 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587047631 ZCKPMELVWXYRPP-AREMUKBSSA-N 614.533 8.354 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4nc(Cl)c[nH]c-4n3)c-2cc1F 587173280 XFEFGHWZIKFKKR-UHFFFAOYSA-N 717.136 7.391 5 1 KKBF O=C(O)CCCCCCCCCCCCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587957757 SVQUXZQGWSTBLV-UHFFFAOYSA-N 584.669 7.763 5 1 KKBF CC(C)c1nn(C)c2c1[C@]1(CC(C)(C)CC3=C1[C@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N3)NCC2 962923915 ZFHDTJXEAUPOMJ-MFMCTBQISA-N 512.658 6.146 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@]2(c3ccccc3-c3ccc([N+](=O)[O-])cc32)N1C(C)=O 963315543 CJVLRLHKQUVKJR-FOHSLPDOSA-N 778.796 5.670 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC(C)=CC=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C 2356446263 CYJSOHOPVZDWOP-HPJTWKJOSA-N 568.886 10.403 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)CCC1=C(C)CCCC1(C)C 2356588691 ZWHNFQQCBBBUHX-UHFFFAOYSA-N 538.904 12.830 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4077945 APVUYBAVAZUUHR-UKILVPOCSA-N 578.836 6.023 5 1 KKBF CC1=C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H](c2ccccc2)N2C(=N1)Sc1ccccc12 96932867 FDEJWBSIEOBNHA-AREMUKBSSA-N 511.607 5.241 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NCCC1=CCCCC1)OCc1ccccc1 104963887 HPWSXCOGVUBUEN-SANMLTNESA-N 619.744 5.920 5 1 KKBF O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])ccc12 150612296 FTXMQPHDWHTNFI-UHFFFAOYSA-N 791.309 10.022 5 1 KKBF CC1=NC(CCCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O 169716166 BERGTWZFNNPONR-KKLWWLSJSA-N 650.824 5.226 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)O 238775798 YPTCWGPWYWSHMF-BPXKWBHBSA-N 608.739 6.646 5 1 KKBF COC(C)(C)C/C=C\C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\CC(C)(C)OC 263621114 VAZQBTJCYODOSV-SGLWAMAHSA-N 596.940 12.188 5 1 KKBF in-vitro O=C(O)c1ccccc1/C=C\c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586878800 HKTKOHAEKKONDO-YHYXMXQVSA-N 518.481 5.714 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)[C@H]1c1cccc(Cl)c1Cl 587054586 GPMCIFZQLNECAZ-GOSISDBHSA-N 552.212 6.105 5 1 KKBF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587113614 QOFNNCKECCYPAG-HKBQPEDESA-N 601.537 6.263 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c2)cccc1[N+](=O)[O-] 587329943 AYIWWKCFORPABI-FIBWVYCGSA-N 526.520 6.275 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3ccc(C)cc3)c2c1 587618461 QYVHEGVJXJVZBT-UHFFFAOYSA-N 548.020 7.181 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)cc2[N+](=O)[O-])c(OC)c1 587748299 UHJGXNSSWWJWKP-YEBMWUKDSA-N 545.361 5.708 5 1 KKBF O=[N+]([O-])c1ccc(Oc2ccc(Br)cc2[C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c([N+](=O)[O-])c1 962950907 FHATZQJFCLOGBK-DEOSSOPVSA-N 608.367 6.817 5 1 KKBF Cc1cc([C@]2(c3ccc([N+](=O)[O-])cc3)c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)ccc1F 963021732 RDFZFUYOJBURJU-GMCHKSTQSA-N 584.003 6.621 5 1 KKBF Cc1cnc([C@@]2(C)c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1 963083361 WEQMKZSKPGMDRU-JGBHCADMSA-N 735.686 7.518 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cccn2-c2ccc([N+](=O)[O-])cc2Cl)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092471 JXAVRSUAXLXUJO-PQQNNWGCSA-N 640.139 8.432 5 1 KKBF CCOC(=O)[C@]1(c2cc3ccccc3c3ccccc23)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963203812 VKIDJRWEOMWQIX-BFZSYRKTSA-N 637.688 7.653 5 1 KKBF CSc1ccc([C@]2(C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963228492 SGGZJQGCAJYOIY-XYFQYJLHSA-N 695.628 6.997 5 1 KKBF Cc1nc(SCc2c(Cl)cccc2Cl)ncc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228873 FEXKGSXWPCWSDP-VHRGECNRSA-N 802.649 8.430 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc3c([N+](=O)[O-])ccc(O)c3n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963234040 LOLAOYOKASNDSO-FREGXXQWSA-N 693.581 5.720 5 1 KKBF C[C@@]1(c2cccc(-c3cccc(OCc4ccccc4)c3)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240680 ROFUGLNKRIRIKE-GFAMCXLVSA-N 777.786 8.979 5 1 KKBF CC(=O)[C@]1(OC(=O)c2ccc([N+](=O)[O-])cc2)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]12C 1772619889 MJTIGNLXSSYWPX-IKSDQUACSA-N 798.798 5.947 5 1 KKBF CC(C)OP(=O)(OC(C)C)[C@@H](NCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857586767 DUFVXKBMNJXJPL-SSEXGKCCSA-O 561.768 7.895 5 1 KKBF Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(CN3C(=O)/C(=C/C=C/c4ccc([N+](=O)[O-])cc4)c4ccccc43)cc2)C(C)(C)C)cc1 1911576226 CUQYZGPJZCRSOA-MFKJCPINSA-N 971.146 7.452 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 2482727 GPIOQKSMAMCNBO-UHFFFAOYSA-N 560.365 6.352 5 1 KKBF CC(C)N1CCC(NC(=O)c2cc3cc([N+](=O)[O-])ccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1 14949881 IGEMJMNVYQORGC-UHFFFAOYSA-N 528.034 5.570 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2ccc(Br)cc2)c(C(=O)c2ccccc2)c1 27188785 UMSPOZHZJOSWJD-KNTRCKAVSA-N 650.485 7.681 5 1 KKBF COc1cc2c(=O)n(CCN(Cc3ccccc3)Cc3ccccc3)c3c4cc5c(cc4ncc3c2cc1OC)OCO5 28521099 ZTQAXIHDOOYUQS-UHFFFAOYSA-N 573.649 6.151 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148670 YAHMXHCRFSJXLS-QZTJIDSGSA-N 503.559 5.043 5 1 KKBF COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(O)c(c(OC)c3CC[N+]1(C)C)Oc1cc3c(cc1OC)CC[N+](C)=C3C2 85907895 AHRCPZKEUMXXKB-HKBQPEDESA-O 622.762 6.463 5 1 KKBF COc1cc2cc3c4cc(-c5ccc(-c6ccccc6)cc5)c(OC)c(OC)c4cc[n+]3c(C)c2cc1OC 95580633 PLRUPFFFPJMZKO-UHFFFAOYSA-N 516.617 7.409 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H]1CON(C(=S)Nc2ccccc2[N+](=O)[O-])[C@@H]14 95586271 GJYUXKFMVNIZSK-PMLZTYGESA-N 555.741 6.500 5 1 KKBF CCO[C@@H](C)C1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)NCCN(C)C)c(CCC(=O)NCCN(C)C)c4C)C(C)=C3[C@@H](C)OCC 95610819 BWYCLZGTNSUEGR-ZWXJPIIXSA-N 795.086 6.864 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2c(C)cc(O)cc2O)c2c3c(C[C@@H](C)OC(=O)c4c(C)cc(O)cc4O)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 150540690 NBLJCYXDMJFFLD-BGYRXZFFSA-N 850.826 6.356 5 1 KKBF CCc1c(C)c2[nH]c1cc1[nH]c(cc3nc4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCC4=C3C)[C@](O)(CC)[C@]1(C)O 169335565 IXGZSAHNDPPSBQ-RKAINJDJSA-N 812.021 7.329 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CO)C(C)(C)CCC1 255207077 DOLAYTVSJQMCNE-HMHVFHPLSA-N 550.871 11.520 5 1 KKBF O=C(NC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 586952670 LIBCOAJQOZSBQK-SANMLTNESA-N 662.522 5.792 5 1 KKBF Cc1csc([C@](O)(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)C(F)(F)F)n1 587094212 NBTHEKHMMZOXDW-HHHXNRCGSA-N 581.528 5.602 5 1 KKBF COc1ccc(C(=O)c2ccccc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1F 587144500 MXLCUXPFTCPPEL-UHFFFAOYSA-N 600.558 6.891 5 1 KKBF O=C(N[C@]1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587236635 NAYHUWINTWOHBL-YACUFSJGSA-N 739.784 8.964 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc(Cl)cc2)cc1 587618502 SULBYSSYKULFNR-UHFFFAOYSA-N 564.019 6.882 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)c2c1 587621238 QUNPUMKDZSIQMX-WDYNHAJCSA-N 656.629 5.652 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587692082 AUPWRRWSMLKJJW-LILOVNGRSA-N 506.155 5.372 5 1 KKBF CCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(F)cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 653793988 XDPUXZMTRVTTNM-IGYGKHONSA-N 537.591 7.356 5 1 KKBF CC[C@@]1(c2cc(C(=O)O)[nH]c2[N+](=O)[O-])c2c(ccc(OC)c2OC)CCN1C(=O)c1ccc(C(F)(F)F)cc1 962678611 RJYFTOTVTYBVKH-RUZDIDTESA-N 547.486 5.009 5 1 KKBF O=C(c1ccccc1Oc1ccc([C@H]2N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1[N+](=O)[O-])N1CCCC1 962732156 XLTDUGABTKNVRX-SQJMNOBHSA-N 539.510 5.358 5 1 KKBF Nc1ccc([C@]2(C(F)(F)F)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963031254 WSGMQEZUYNAWCJ-WNJJXGMVSA-N 528.534 5.222 5 1 KKBF O=C(O)[C@@H]1Cc2occc2[C@](C[C@H]2CC[C@@H](C(=O)O)C2)(c2ccccc2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963187970 MIWCQKCUCCHZLP-LITSXGOGSA-N 636.657 6.583 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(OC)cc1C=O 963214920 AHXBCEWTVUVQPB-FREGXXQWSA-N 669.599 5.388 5 1 KKBF CCc1nocc1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236939 NJSYRPLGPOYCJU-AHWVRZQESA-N 600.540 5.109 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)([C@H](C)c2ccc([N+](=O)[O-])c(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963353809 UFLRDPPJXGSKKU-RQDVTZFZSA-N 627.093 7.322 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2c1 1857640135 GPWSIUVAZMBZNH-LHEWISCISA-N 645.228 9.018 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccc(Cl)cc3)c2c1 1857758606 RKRLHZPAPIFFKB-AREMUKBSSA-N 512.462 6.202 5 1 KKBF Cc1cc2c3c4c(c(O)c5c(=O)c(C)cc(c6c7c(c(=O)c(c1O)c26)[C@H](C)O[C@H](C)C7)c53)[C@H](C)O[C@@H](C)C4 2356670156 BJBFRXDNHVXGCR-FZKCQIBNSA-N 510.586 5.968 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc3ccccc3cc2C1=O)CCCN1C(=O)c2ccccc2C1=O 25986918 FVODIWLVMJQBHY-UHFFFAOYSA-N 598.788 5.225 5 1 KKBF CC(C)C[C@H](CC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 28473547 WBAIWWHHQIJZMJ-IDTFQEBLSA-N 635.161 5.990 5 1 KKBF c1ccc(-c2nc3ccccc3c3nc4ccccc4n23)c(-c2nc3ccccc3c3nc4ccccc4n23)c1 42892305 LIWHLLBPCLTIQN-UHFFFAOYSA-N 512.576 7.719 5 1 KKBF COc1ccc(-c2ccn(C[C@@H](O)c3cc(F)ccc3Oc3nc4ccc([N+](=O)[O-])cc4cc3Cc3ccccc3)n2)cc1 42989189 WHWIIZKEMZAMPJ-JGCGQSQUSA-N 590.611 7.271 5 1 KKBF COc1cc2c(c3c1/c(=N\N=c1/c4ccccc4n(C)c4c5c(cc(OC)c14)OC(C)(C)C=C5)c1ccccc1n3C)C=CC(C)(C)O2 58603996 PRAMTGQWVINORJ-FOXLNIFNSA-N 638.768 7.779 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85563401 INJQVJGRRCTICK-HVPZSHMNSA-O 859.203 13.353 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@H](CC1(C)C)C[C@@]2(C)O 104350220 VIOJJXRZEGPFSJ-WVJDLNGLSA-N 618.899 7.924 5 1 KKBF in-man CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165369817 OUJCUXXYUWFWEQ-UHFFFAOYSA-N 931.984 9.654 5 1 KKBF CCCCCCN(CCCCCC)C[C@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc12 169339362 WZFASNWQAVLOFT-NDEPHWFRSA-N 563.418 9.014 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627115 WAPXBANBEZLTSP-QGWAXJLVSA-O 795.116 12.074 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@@H]4O[C@H](COc5ccccc5)[C@H](Oc5ccccc5)[C@H](OCc5ccccc5)[C@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 254088643 PAURPGGUSMMYDO-JTDVTTEJSA-N 928.058 10.907 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N4)O6 299844775 NCYSEZCFZIFVEB-CIBORUAJSA-N 900.035 6.670 5 1 KKBF O=[N+]([O-])c1ccc2nc(-c3nn4c(C(F)(F)F)cc(-c5ccccc5)nc4c3Br)[nH]c2c1 587120683 CUMLFQJIADRNPS-UHFFFAOYSA-N 503.238 5.629 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587138785 PTFXBDDRMIXZQV-XIFFEERXSA-N 613.639 9.109 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)c1nc2c3cccnc3c3ncccc3c2[nH]1 587257265 COZKJKCOHLAHGC-AHZTZOCFSA-N 880.049 6.649 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587340259 VMNKTSMTHKBVSP-SKCUWOTOSA-N 522.529 6.536 5 1 KKBF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1-c1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl 587661237 MIULPIAMNVTIMQ-UHFFFAOYSA-N 550.955 5.554 5 1 KKBF COc1cc2c(cc1OC)[C@](Cc1nc3ccccc3[nH]1)(c1ccc([N+](=O)[O-])cc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962681157 UCBYOEGQPYMTCN-YTTGMZPUSA-N 616.596 6.692 5 1 KKBF CC(C)c1nn(C)c2c1[C@@]1(CC(C)(C)CC3=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N3)NCC2 962923496 ZFHDTJXEAUPOMJ-DGPALRBDSA-N 512.658 6.146 5 1 KKBF CC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@@H](C)[C@]12N[C@H](C(=O)Nc1ccc3[nH]c4ccccc4c(=O)c3c1)Cc1ccccc12 963005784 ABQMXVBZFQANPG-GFYWESSXSA-N 617.749 7.041 5 1 KKBF COc1cccc2cc3c(nc12)[C@@]1(CC(C)(C)CC(Nc2cccc([N+](=O)[O-])c2)=C1I)NCC3 963047400 PFISADPAYJJKGW-SANMLTNESA-N 570.431 6.071 5 1 KKBF CSc1ccc([C@]2(c3[nH]c(O)nc3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963213836 HURBOMOHBQMIHM-CZZIKKGSSA-N 723.720 6.220 5 1 KKBF O=C(O)CN1C=C[C@]2(c3cc(Cl)ccc31)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963215715 MVQNCZCNIQEHIG-WJVKJDHCSA-N 713.055 5.784 5 1 KKBF Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225820 BHVVHYRXNWOHFH-BYUPDSDESA-N 778.708 5.134 5 1 KKBF CCOC(=O)CCC[C@@]1(C2CCCC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231646 YHSTZSAPAYFFIS-RHBXAEEVSA-N 687.702 6.588 5 1 KKBF COc1cc(OC)cc([C@]2(c3cccc(I)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963234021 LGLYYBTYMIDWJM-XPNCQOHCSA-N 843.583 7.383 5 1 KKBF COc1ccc(SC[C@]2(c3c(C)nc4ccccn34)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240901 SSJDZMINBPJVQQ-NYQVQDRLSA-N 787.807 7.470 5 1 KKBF CO[C@@H]1[C@H](N(C)c2ncc(-c3c[nH]c4ccc(F)cc34)s2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6cc(Cl)ccc6n2c5c31)C(=O)NC4 1857572069 MIRASEZTOMUZCG-LIGDEFGWSA-N 717.226 8.668 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCc2cn(-c3ccccc3[N+](=O)[O-])nn2)CC[C@H]1C 1857590119 TZIRALZUEXNVDL-RMWWRFRYSA-N 689.898 5.753 5 1 KKBF O=[N+]([O-])c1cccc(-c2ccccc2S(=O)(=O)Nc2ccc([C@@]3(O)CSC(=S)N3Cc3cccnc3)cc2)c1 1857744855 TXAXSJGPDFVQHC-MHZLTWQESA-N 578.697 5.137 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1857768741 RZRBVEFOQRJMCV-LJAQVGFWSA-N 682.151 6.560 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=C1C=C(CC[C@@H]2C(C)=C[C@@H](O)CC2(C)C)C(=O)O1 2356566638 OIYDWWVQMPRJQY-YTFBDJPQSA-N 598.868 9.492 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4044331 ULTKJENYYKBSTG-PXJZQJOASA-N 560.651 5.384 5 1 KKBF COc1ccc(OC)c(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 4209219 TXQRWFKHRHBNJY-UKILVPOCSA-N 544.391 5.370 5 1 KKBF CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1 28477646 ZDDIOMGEENRVQN-OVRLWTIVSA-N 689.806 5.654 5 1 KKBF O=C1[C@H](N2C(=O)c3ccccc3C2=O)[C@H](c2ccccc2)N1c1cc2c3ccccc3ccc2c2ccccc12 29318270 BBPOHINRHLHHIY-AJQTZOPKSA-N 518.572 6.899 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCc4ccccc4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191279 KWSBZXHCCCSJFB-UHFFFAOYSA-N 525.590 6.472 5 1 KKBF COC(=O)C1=C(Nc2ccccc2)C[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 214440383 YHHGKWSOKZIZHB-PQHLKRTFSA-N 550.571 6.735 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(I)c1 253670964 DGLBLWLMXGLLNB-VSPOGIRPSA-N 782.723 9.734 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCOC(=O)CC[N@+]2(C)CC[C@@]34c5c6ccc(OC)c5O[C@@H]3[C@@H](OC)C=C[C@H]4[C@H]2C6)cc1OC 253738115 PHTSSJIUGXZGBZ-WRMDWVTESA-N 869.153 8.355 5 1 KKBF O=C(O)c1cc2[nH]c(C3(c4ccccc4O)CC3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586896278 ABBTWSDAQCWYEW-UHFFFAOYSA-N 504.498 5.630 5 1 KKBF CC(C)Cn1c(SCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)nnc1-c1ccc(Cl)cc1Cl 586964773 DIFBIUGTOYQFSS-UHFFFAOYSA-N 522.374 5.893 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(/C=C/c4ccc(Cl)c([N+](=O)[O-])c4)[nH]c3cc21 587047085 ARCNBRIHIOKBTD-ONNFQVAWSA-N 637.988 6.714 5 1 KKBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587118491 QQQDXJVCNOSPAP-UHFFFAOYSA-N 579.447 5.325 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c([C@@H](C(=O)O)c3ccc(C)cc3)c2c1 587617628 HOHFXWYGJSEYKJ-SANMLTNESA-N 606.056 6.731 5 1 KKBF O=C1c2ccccc2[C@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962671792 SUQMRNUHSILMNN-VSJLXWSYSA-N 595.615 5.621 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676628 NIWPIRJPJGGPJH-NDEPHWFRSA-N 594.611 7.570 5 1 KKBF CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@]3(C2)N[C@H](C(=O)Nc2ccc4[nH]c5ccccc5c(=O)c4c2)Cc2ccccc23)C1 963016512 LBONGPVCIFRKIM-DIWMJKOHSA-N 592.740 6.231 5 1 KKBF CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](OCc2ccc(Cl)cc2Cl)[C@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963240670 RNSHVQCJAWKEEL-GNRWMCJESA-N 955.584 9.451 5 1 KKBF COc1cc2c(ccc3c(-c4c(O)cc(OC)c5c4ccc4cc(O)ccc45)c(O)cc(OC)c32)cc1O 1772580826 JVORLDLSNWDOQQ-UHFFFAOYSA-N 508.526 6.815 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772656047 QTVVKWCXVOUQEV-UHFFFAOYSA-N 660.752 7.182 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356464638 QWVMSYBGKWZIIE-IIUMRMCMSA-N 552.887 11.673 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(OC)cc3)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2480849 PNZWCZRDRFHIPJ-UHFFFAOYSA-N 505.958 6.114 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCCN(C)c1ccccc1 4080352 CMAKUYHNLUXEDS-SXOMAYOGSA-N 526.634 5.269 5 1 KKBF CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 29336008 FBUMXJBIMHELFZ-UGEUFDNPSA-N 668.751 7.672 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 49650179 CNXWAYYAICBSCA-WCELNSPKSA-O 677.778 5.091 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)[C@@]1(C)C3=CC=C(C(=O)O)[C@H]1C(=O)O 87520319 DOYFLSPMQPPZHQ-ZGAWMTGXSA-N 676.726 6.342 5 1 KKBF in-vitro C[C@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)c(Br)c(O)c4c5c(O)c(Br)c(O)c6c(=O)c7c(O)c(Br)c(C[C@H](C)OS(=O)(=O)O)c8c1c2c(c34)c(c65)c78 157745490 KTOLKXGYYULALR-WDSKDSINSA-N 988.204 7.188 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165244845 GYUQTRDZRKVKPI-UHFFFAOYSA-N 909.909 8.872 5 1 KKBF COc1cc2c(c3oc4cccc(F)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195434584 PHEHSSTXFCPUMR-ZUMUWJRRSA-N 720.743 6.005 5 1 KKBF COc1c(OC[C@@H](O)CN2CCCCC2)cc2oc3cc(OC[C@H](O)CN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206915015 ZNEMPMRHVDFJNF-WDYNHAJCSA-N 692.894 6.129 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2[C@@H](C(N)=O)c2ccccc2)c2ccccc12 299816518 FBJNMZKOMXNOGE-KQFVITFDSA-N 620.503 6.137 5 1 KKBF CCCCOc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2cc1Br 586948106 DRIFXNKHXXWTGW-UHFFFAOYSA-N 559.442 6.189 5 1 KKBF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587051716 ULTPEKWDKHZTOP-UHFFFAOYSA-N 567.985 6.760 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)c1cccc(Cl)c1 587071515 NVDXLJIPVUNEST-RUZDIDTESA-N 626.065 7.307 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c([N+](=O)[O-])c(Br)ccc4[nH]3)cc2)nc1C(F)(F)F 587119084 VPCXYSBVYWDPPQ-UHFFFAOYSA-N 511.214 5.072 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc([N+](=O)[O-])cnc4[nH]3)c-2cc1F 587171854 BRWOTGOOTNWCMM-UHFFFAOYSA-N 726.700 7.299 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Cl)nc4[nH]3)c-2cc1F 587172860 NRKGBJHFINPFLC-UHFFFAOYSA-N 716.148 8.045 5 1 KKBF O=C(O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587547824 UULVKMZUJLMUJS-HOFKKMOUSA-N 517.877 5.557 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572865 ABDUPVGCEITDEI-UHSQPCAPSA-N 527.485 5.058 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(CCOc3ccc(Cl)c(C)c3)c2c1 587617256 CHRFSJUCUWLRDC-UHFFFAOYSA-N 530.002 5.777 5 1 KKBF CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCc2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C)NC(=O)[C@H]2CCCCN2C1=O 587621278 SYQOMLARMRFCKL-LDDVVIHZSA-N 927.094 5.448 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587746155 JLYQWAQYRXYOHP-CLYVBNDRSA-N 535.417 5.876 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-] 587839442 GYEZDWSZISOZRT-UULLZXFKSA-N 634.524 6.096 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c(C(=O)OC)c5[nH]c(cc1n2)c(C)c5C(=O)OC)C(CCC(=O)O)=C4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC 653891138 HSLGFSXHVUVDSX-FJOUAFLFSA-N 750.805 6.299 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc(C)c(C)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240592 RAMREBPFHAPYRW-KLWPGCLOSA-N 773.751 7.230 5 1 KKBF COc1cccc([C@H]2C3=C(COC3=O)Nc3c2c2cc(OC)c(OC)cc2c2cc(OC)c(OC)cc32)c1 1772582503 QMMJQSPZSUAYPL-AREMUKBSSA-N 513.546 5.404 5 1 KKBF CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3ccccc3Nc3ccc([N+](=O)[O-])c4nonc34)C2=O)cc1 1772618679 SCQQXIMEDDOVSB-BWAHOGKJSA-N 600.657 6.074 5 1 KKBF CC(C)=C[C@H](O)CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356440514 FOKMRTGUQDOQKW-QPPIDDCLSA-N 568.886 10.714 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O 2356566477 IQIARCSIQXDGQJ-UHFFFAOYSA-N 568.886 10.880 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OC)[C@H]4C)c(C)c3[C@H](C)O 2356817267 DJEFCAOKPOZPIP-DHJUGAMNSA-N 594.756 7.467 5 1 KKBF CN1CCN(CCC/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 27651121 QIPZIPLPVFJFHF-AWQADKOQSA-N 571.556 6.719 5 1 KKBF COc1cc2c(cc1OCCCCOc1ccc(-c3cc4ccccc4c4ccccc34)cc1)N=C[C@@H]1CCCN1C2=O 49853425 MLKFHWANYFGSIM-MHZLTWQESA-N 570.689 8.227 5 1 KKBF C[C@H](COC(=O)NCCCNCCCCNCCC[N+](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 58689584 TUEDLLSKYISCES-VAGKMRJSSA-O 605.973 5.814 5 1 KKBF COC(C)(C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 64446704 FJOCMTHZSURUFA-KXCOHNEYSA-N 568.930 12.787 5 1 KKBF in-vitro CC1=C[C@H](O)CC(C)(C)[C@H]1CC/C(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO 86052708 DWXWYZRWDWRGBJ-NJTXIUSISA-N 586.901 9.600 5 1 KKBF COc1ccc(CN(CCN(C)CCCCCCCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)c2ccccn2)cc1 95608233 UMNFRBCAPUJRHJ-UHFFFAOYSA-N 756.900 8.081 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 163942078 XBUHUUMKQVSJRC-UHFFFAOYSA-N 655.800 5.549 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165385888 DFNUARNZOOSDCG-UHFFFAOYSA-N 864.853 7.162 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 253637194 FILPLMRNGCCANH-VUGSEUMLSA-N 798.886 6.258 5 1 KKBF Cc1c(NC(N)=O)cccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587240824 XMQMDWDTHOZDRV-UHFFFAOYSA-N 520.501 5.311 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc(-c5ccccc5Cn5nc(C)c([N+](=O)[O-])c5C)[nH]c4c3)o2)cc1 587267996 VGTKPIZPZRSDEA-UHFFFAOYSA-N 521.537 5.725 5 1 KKBF O=C(O)CC[C@@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602287 HPNLJFRKTHBWME-NDKRRWIDSA-N 514.533 7.012 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587703701 ZDFATRXQXJJHGX-FNODVLLQSA-N 550.812 5.357 5 1 KKBF O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@](C[C@H]2CC[C@H](C(=O)O)CC2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)c1ccc(Cl)cc1 963004178 FPLATGJNDIAFJY-WWCXZSHJSA-N 616.070 6.406 5 1 KKBF COC(=O)[C@]1(CC[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CN(C(=O)OC(C)(C)C)CCC1=O 963228929 FOWXRQHQDJUCNP-XAQWXEGLSA-N 802.790 5.834 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cc([N+](=O)[O-])ccc2S(C)(=O)=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963366442 LANDOSHCDFFTJV-SMCANUKXSA-N 628.659 5.142 5 1 KKBF O=c1c2ccccc2c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1ccccc1[C@@]51NCCc2cc(Cl)ccc21 963381603 XFZKMERQNFKZIH-HUESYALOSA-N 594.113 9.913 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1 1772651202 XRNWTBBKHCANMY-WBCKFURZSA-N 888.355 8.438 5 1 KKBF CC(C)OP(=O)(OC(C)C)[C@@H](NCCC[N+](C)(C)Cc1ccccc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 1857565393 RBHSPMYOMLBHPI-WJOKGBTCSA-O 575.795 8.285 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)CCC[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]1(O)C(C)(C)CCC[C@@]1(C)O 2356778552 XSRJYLAAFZNEGM-WULPIUSMSA-N 604.916 8.937 5 1 KKBF O=C(NCCOc1ccccc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4208451 LQNBNBOGWKMVFP-GGAORHGYSA-N 500.338 5.189 5 1 KKBF CC(C)=CCC/C(C)=C\CC/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C/C=C(\C)CC/C=C(/C)CCC=C(C)C 85924869 BIWLELKAFXRPDE-ZKZMNQNVSA-N 540.920 13.386 5 1 KKBF endogenous,in-man CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586949356 SPYPRKQTKYJKAV-UHFFFAOYSA-N 707.717 6.729 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)nc1-2 587048514 WVUABJICQJHZGW-CSKARUKUSA-N 541.934 5.218 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2[N+](=O)[O-])N1 587723798 CIJUUTLHEGKBSW-KPWVOAKYSA-N 503.299 5.624 5 1 KKBF O=C(NCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12 1772605735 ZEWVAMXMUWTHKF-KQWNVCNZSA-N 590.593 5.650 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N(CCC(=O)O)CCC(=O)O)[C@@H]4C)c(C)c3[C@H](C)OC 1857650707 DYTQFAGPHLQBHA-OPHFCASCSA-N 709.844 7.164 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=CC=C(C)C=C1C=C([C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(=O)O1 2356541373 RWIFCBRKLSVYBB-COQZIVFZSA-N 588.785 6.637 5 1 KKBF CC(C)CC[C@H](C[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@H]21)c1ccc2cc3ccccc3cc2c1 2356870495 XSBFRQQHVNCHAL-JAFGYLRRSA-N 760.160 10.991 5 1 KKBF CN(Cc1ccccc1)C(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)cc2)c1 72137672 WJFCACJMLJKCIC-UHFFFAOYSA-N 669.760 5.088 5 3 KKBF COc1ccccc1CNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081633 LTPZZWCUVYUNDE-FYYLOGMGSA-N 500.338 5.318 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CC6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 25977001 XSPGXUPZIZGHTA-UHFFFAOYSA-P 732.973 8.369 5 1 KKBF Cc1ccccc1CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1 27189529 HFLIKNXHXLCFFT-LVZFUZTISA-N 585.616 7.227 5 1 KKBF O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2 27440964 BYZNVDZRIPNYSS-MHZLTWQESA-N 521.485 5.170 5 1 KKBF COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cc(SC)cc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 49777484 GCHGWNGCLDANFD-UHFFFAOYSA-N 597.737 6.226 5 1 KKBF COc1cc2c(c3oc4cccc(C)c4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82155036 WRWPYJGLJSJEOK-NNRIDPSWSA-N 716.780 6.174 5 1 KKBF CC1(C)C(/C=C/C(Br)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(Cl)cc3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc(Cl)cc21 95558510 KWWPGNSHDJNODL-UHFFFAOYSA-N 703.661 9.079 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 105175888 VNCODIPFZKDMFB-UBZHHNTMSA-N 513.642 5.815 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2Cl)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169725858 OKHRNAOCKKMZOM-PMUGKQPMSA-N 578.046 5.011 5 1 KKBF C1=C2C[N@@+]3(Cc4ccc5ccccc5c4)CC[C@@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(Cc5ccc7ccccc7c5)CC5=CCO[C@@H]6[C@@H]([C@H]12)[C@H]5C[C@@H]34 261186303 XNLNOPNZZFRERA-QDRHJYDJSA-N 867.150 10.003 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)cc(Cl)c3[nH]2)ccc1Sc1nc2ccccc2s1 587033991 BCSJXLZJMXXHSK-UHFFFAOYSA-N 517.817 7.315 5 1 KKBF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587076248 SCPMEVAWKYTAFP-UHFFFAOYSA-N 562.969 6.659 5 1 KKBF O=C(NC1(c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CCOCC1)OCC1c2ccccc2-c2ccccc21 587237358 HYNJSUBWDFDPBH-UHFFFAOYSA-N 693.712 7.389 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587544096 LNQMGGNKHUVZHG-CUBQBAPOSA-N 531.904 5.646 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccccc3Cl)c2c1 587617154 BDJLRSXPRWPDIJ-UHFFFAOYSA-N 533.993 6.873 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3ccc(Cl)c(Cl)c3)c2c1 587617622 HGSPSISNFMFVKK-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF Cc1c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587692294 KDVKZQSWMWUJBZ-OZAJXLCCSA-N 556.819 6.566 5 1 KKBF Cc1ccc(CC[C@]2(c3cc(F)c(F)c(F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963227736 DVCBKZGJASPBFO-GVICWXJLSA-N 767.713 8.380 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2cccc(Oc3ccccc3)c2)(c2cnc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227752 FEDMSXFQYBXPRS-QBPIONHWSA-N 800.780 9.101 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@@]21c2cccc3c2N(CCC3)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1 963863581 ZSSJRSRDOWCJRB-HXVSLEDBSA-N 640.693 5.331 5 1 KKBF Cc1cccc2c1[C@@](CCNc1ccc(Cl)c([N+](=O)[O-])c1)(c1cccc([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903649 CRTKTNPYEYSMHC-WBBHLRKXSA-N 625.078 6.847 5 1 KKBF CC(C)=CC[C@@H]1CC=C(CO)[C@H](CCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=CC[C@@H](CC=C(C)CO)C2(C)C)C1(C)C 2356768328 MSJWGAGMECPCRZ-KDQUBTEHSA-N 707.140 13.651 5 1 KKBF COc1cc(O)c2c(c1)[C@H](O)[C@H](c1cc(OC)cc3oc4cc(C)cc(O)c4c(=O)c13)OC(=O)c1c(O)cc(C)cc1O2 2356807758 YCCSGAVEZMMPHC-IZEXYCQBSA-N 586.549 5.434 5 1 KKBF CCCCNC(=O)[C@H](C1CCCCC1)N(CCN(C)C)C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 96023041 MYTLQLQUQLYWRO-AMAPPZPBSA-N 746.950 6.494 5 3 KKBF COCCC1=Cc2nc1ccc1[nH]c(c3nc(ccc4[nH]c2cc4CCOC)C(CCOC)=C3)c2c(C(=O)OC)c(C(=O)O)ccc12 26673782 OURQSEMEHWYCNI-UHFFFAOYSA-N 636.705 6.296 5 1 KKBF COc1ccc(SC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 27759360 QQQHBXRFOPXSPR-ZGVLTOMGSA-N 502.589 5.411 5 1 KKBF CN1C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(CCc3c([nH]c4ccccc34)C2=O)[C@]12C(=O)c1cccc3cccc2c13 42808672 BSIWHOOWMGTERS-MGMSZRMWSA-N 527.580 6.166 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2 44351947 CNIXOBXBXVGLHK-LOCOZNLXSA-N 580.593 5.591 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559018 QQNHCRBGLPDWEW-LRFGEVPTSA-O 803.095 11.792 5 1 KKBF endogenous,in-man COc1ccc2c(c1)c1c3cc(NCCN4CCC(C5CCN(CCNc6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C 95540027 DTTWALHCJMTKOL-UHFFFAOYSA-N 773.038 10.248 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccs3)c2cc1OC 105118938 KXYZDOBDWIYDIT-UHFFFAOYSA-N 578.695 5.560 5 1 KKBF CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5[C@@H](COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4[C@@H](COC(=O)C1=CC1)OC(=O)C1=CC1)C(C)=C3CCC(=O)O 163148789 PFJCIZMGZQBSQR-NCRNUEESSA-N 894.934 8.098 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NCCCN(C)c3ccccc3)c2cc1OC 164067787 HZDDUHBHYGWZPT-UHFFFAOYSA-N 655.800 5.849 5 1 KKBF CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C\C/C(C)=C/[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)/C=C(C)/C=C(C)/C=C\[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C\C=C/[C@@H]2C)cs1 169363346 GCJHMXOEWFRANW-OEQKLGQCSA-N 888.137 10.836 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([N+]5(C)CCCCC5)[C@@H](OC(C)=O)[C@]4(C)CC[C@H]3[C@@]2(C)C[C@H]1[N+]1(C)CCCCC1 299814028 GVEAYVLWDAFXET-XQHIUCSFSA-N 572.875 6.111 5 1 KKBF Cc1ccc2c3c(cc(-c4cc(C(=O)C(Cl)(Cl)Cl)[nH]c4[N+](=O)[O-])nc13)-c1ccccc1C2=O 586992955 GKVKNNQASTVXFV-UHFFFAOYSA-N 500.725 6.211 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1 587057964 YORRFBAZFUGWOY-JOCHJYFZSA-N 505.987 6.528 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587201303 XORFGYVVRJJNFG-MFERNQICSA-N 784.920 10.080 5 1 KKBF COc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(OC)c([N+](=O)[O-])c1 587260875 KBUPOWYZXXLZEZ-UHFFFAOYSA-N 553.483 5.437 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(CC(C)C)c2c1 587618188 OFTOENPHAXECGO-UHFFFAOYSA-N 514.003 6.404 5 1 KKBF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cc3nc4ccccc4nc3cc2[nH]1 587787611 MQSBFAGQVWJVGV-UHFFFAOYSA-N 522.517 5.633 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@@](C[N+](=O)[O-])(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963042476 STWPFLCPQLWIKE-QLWXXVCSSA-N 570.548 5.746 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2ccc(-c3ccccc3)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215679 MTYTVBWNGPTNDN-MWMZBTOCSA-N 813.860 9.283 5 1 KKBF C[C@@]1(c2cccc(I)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220108 VMPOGJJLKVEVDK-XYFQYJLHSA-N 721.460 6.337 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C[C@H]3C[C@@H]2[C@H]2CCC[C@H]23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231004 JLVUOWVFSAYAAS-MYPCQBAYSA-N 625.634 6.120 5 1 KKBF CC(C)(C)OC(=O)CC[C@H](Nc1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1)C(=O)OC(C)(C)C 29246773 ZPNUDZSOWXKKAU-QFIPXVFZSA-N 687.745 5.004 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(/C=C/C(=O)O)c5C)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C 85802967 QIZLASCJWSCDDM-JGKKGILMSA-N 652.704 6.638 5 1 KKBF CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@@]2(C)O)/C=C/C=C(C)\C=C\[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O 85931487 RZEVGLVRLUDYEA-VAUJVLNYSA-N 600.884 8.970 5 1 KKBF endogenous,in-man Clc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cncc(Br)c4)cc-3nc3ccccc32)cc1 95580302 YRCZTJJFZUPFCM-WGPBWIAQSA-N 560.883 6.765 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 95611956 RZJSTKKJVDYIOA-HDBNIXMASA-N 774.824 8.126 5 1 KKBF CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2c1c2nc(c(-c3ccsc3)c3ccc([nH]3)c([C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)c3nc(c(-c4ccsc4)c4ccc1[nH]4)C=C3)C=C2 169325148 HDZCCQHIRZDDMP-HCDZPIIISA-N 931.102 10.251 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCc2c(Cl)cc(Cl)cc2Cl)[C@@H]1c1cccc([N+](=O)[O-])c1 169723535 JRQRYARPWHKGRF-PZJWPPBQSA-N 525.772 5.920 5 1 KKBF CCCOC(=O)CC[C@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2c(=O)oc(=O)c6c5C)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C 238744119 YUXHTMKOSYVSIY-WOSNLTMFSA-N 624.738 6.957 5 1 KKBF Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587118576 ROFMFOIYCVVADE-UHFFFAOYSA-N 512.370 5.314 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587266675 MVLDUJDILWUCEJ-ZDUSSCGKSA-N 512.320 5.894 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]3CCCCN3C)c3ccccc13)O2 587386053 HPBJZFDZWMGVCP-ROTAYESASA-N 650.517 6.438 5 1 KKBF CCSc1ccc([N+](=O)[O-])cc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962683086 YXFWZLXTAWLBRW-RUZDIDTESA-N 546.567 6.531 5 1 KKBF Cc1sc2c(c1C)CCN[C@]21c2ccccc2-c2cc([N+](=O)[O-])c3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65 963010359 NOCZARTUVGLZDS-WBCKFURZSA-N 638.748 9.846 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(c2ccc(F)cc2C[C@@H]2CCCN21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963092739 AHVHLLHUFCGWFD-ZRELDPPPSA-N 753.919 9.341 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(Cl)c3cc(Cl)ccc3oc2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217834 DDWSTIUXERSIGT-OUTSHDOLSA-N 718.458 6.972 5 1 KKBF C[C@@H]1C[C@@H]([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OC(C)(C)C 963230804 IOESFHJUQQATEW-CBXAVQQVSA-N 702.717 6.546 5 1 KKBF Cc1cc(O)c2c(O)c3c(O)cc(=O)c(-c4c(=O)cc(O)c5c(O)c6c(O)c(C)c(C)oc6cc45)c3cc2o1 2356343567 SENYJCSUQNGRSS-UHFFFAOYSA-N 528.469 5.032 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@@H](O)CN3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529611 PFTOPROBKUKIKJ-RHBXAEEVSA-N 531.696 7.407 5 1 KKBF CCC(=O)N1CC=C(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 64549519 DHCKFLBLELUPAV-UHFFFAOYSA-N 604.632 7.799 5 1 KKBF COc1cc2c(ccc3c4ccc5c(c4c[n+](C)c23)OCO5)c(-c2ccc(-c3ccccc3)cc2)c1OC 68244658 KXKDATLKPQROHK-UHFFFAOYSA-N 500.574 7.051 5 1 KKBF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(COC(=O)c1cc2c(c4c1c([N+](=O)[O-])cc1ccccc14)OCO2)C3 95909650 NSKGDTVEJJFLRM-JAZARSDYSA-N 599.724 7.951 5 1 KKBF biogenic,in-vitro O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c2ccco2)[C@@](C2=NCCN2Cc2ccc(Cl)nc2)([N+](=O)[O-])[C@@H]1c1ccco1 150588833 AUFKHTXWCJYMTH-AHKAMDFCSA-N 665.494 5.001 5 1 KKBF O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc2)coc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc(O)c12 150612303 UPEVQRLSZSEGMB-UHFFFAOYSA-N 738.418 8.421 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C 169297427 KBPHJBAIARWVSC-YOYAGENGSA-N 568.886 10.403 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 169627187 XSAUCFBUCBKVEB-GKEUTSOASA-O 769.078 11.518 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCCCOC(=O)CC[N@+]2(C)CCc3cc(OC)c(OC)cc3C2)cc1OC 253683470 BLZOWHPWNDULPJ-YQUCRAGYSA-N 791.083 8.672 5 1 KKBF c1ccc2c(c1)nc1ccc3ccn(CCN4CCC(C5CCN(CCn6ccc7ccc8nc9ccccc9c8c7c6)CC5)CC4)cc3c12 377386480 AZIMEVPTKKAJIN-UHFFFAOYSA-N 656.878 9.123 5 1 KKBF O=C(O)c1cc2[nH]c(C[S@](=O)C(c3ccccc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586958012 CDKNKYZUVZUKOM-SJARJILFSA-N 600.652 6.883 5 1 KKBF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cc(C(=O)O)c(-c7c8ccc(=O)cc-8oc8cc(O)ccc78)cc6[nH]5)cc4)nc(O)c23)C1 587037281 CPZJEWNRFQUJKA-SFHVURJKSA-N 680.742 8.404 5 1 KKBF Nc1nc(O)c2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2n1 587172320 FPGDECGOEXHTRO-UHFFFAOYSA-N 713.705 6.074 5 1 KKBF COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(-c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1OC 587238700 LZOMBYPTKGZYNV-UHFFFAOYSA-N 537.532 5.911 5 1 KKBF C[C@@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587263949 INIDYRPXLXNBPU-BIBXISHDSA-N 562.436 5.324 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@H]1[C@@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 587469808 GBRCPCXMCXYXAA-JGNKLCKRSA-N 529.545 5.412 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(C(=O)C(F)(F)F)c2c1 587618772 UQXMVAVXNUZBCR-UHFFFAOYSA-N 533.484 5.606 5 1 KKBF CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 587872678 QYQNYVLRDXVVTF-UHFFFAOYSA-N 516.938 5.440 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587943374 YPUZCJBOKBEHIB-OMYHODLDSA-N 918.848 6.591 5 1 KKBF COc1ccc([N+](=O)[O-])c(C(=O)N(CCc2ccc(OC)c(OC)c2)[C@H](C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)c1 653699603 KTCYOHGOMNAEBY-PMERELPUSA-N 620.659 5.404 5 1 KKBF CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@@H]1c1c(Sc2ccc(C(C)C)cc2)n(C)c2ccc([N+](=O)[O-])cc12 961947854 FFKUBKXWHDXWOD-GMRNXGBVSA-N 705.837 6.142 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1ccc(SCc3ccccc3)c([N+](=O)[O-])c1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962679906 UIWIBSDZTMOBHV-GDLZYMKVSA-N 608.638 7.711 5 1 KKBF CCC(CC)[C@@]1(c2ncco2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963013229 IEMHDIFHRSFWJY-JTSJOTPCSA-N 506.606 5.502 5 1 KKBF Cc1nc(C2CC2)sc1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242164 WQZROHGRKXLUPG-JQJBXXCASA-N 656.673 6.375 5 1 KKBF Cc1ccc(S(=O)(=O)c2nnn(CCn3c(-c4ccccc4)c(-c4ccccc4)oc3=O)c2-c2ccc([N+](=O)[O-])cc2)cc1 1857773147 UDGWEHQGTYTYHI-UHFFFAOYSA-N 607.648 5.783 5 1 KKBF COc1cc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4050714 NVKMYLQJCWPSGW-AHKZPQOWSA-N 517.582 5.318 5 1 KKBF CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1 26580210 SNLNBLRAKFOCGE-UUWRZZSWSA-N 621.782 5.506 5 1 KKBF O=C(O)COc1c2cccc1Sc1cccc(c1O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1O)S2 49762056 ATDSIBVCKLAGIJ-UHFFFAOYSA-N 612.728 6.943 5 1 KKBF CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 49793412 ZYIFODIUXXTNDG-ZPGRZCPFSA-N 745.873 5.952 5 1 KKBF CO[C@H](COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)CO[P@](=O)(O)OCC[N+](C)(C)C 49937618 ZJQFTNOCMVNWML-MGBGTMOVSA-O 726.738 8.947 5 1 KKBF Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(C[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 82175511 OKADIGCIODPSRH-UHFFFAOYSA-N 678.703 5.510 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85561456 QLOSWBMEWOBGRF-WCDBWOAWSA-O 805.111 12.016 5 1 KKBF endogenous,in-man C[N+]1(C)C=Cc2cc3c(c4c2c1c(-c1c2c5c(cc6c(c5c5c7c(ccc15)OCO7)OCO6)C=C[N+]2(C)C)c1ccc2c(c14)OCO2)OCO3 85932685 MCICDJXPRJHXNQ-UHFFFAOYSA-N 666.686 7.984 5 1 KKBF CC(/C=C/C=C(C)/C=C/c1c(C)ccc(C)c1C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\c1c(C)cc(O)c(C)c1C 85996462 AATNFCIRDPNDRP-YRKVFUNNSA-N 544.823 11.423 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627204 DTWMXHHULZZSNB-USQWRIMWSA-O 817.122 12.183 5 1 KKBF C[N+]12CCN(CC1)[C@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@@H]%11[C@H]7%10)[C@H]%12[C@@H]9%16)c48 254043287 KHSILXMXIDDFSU-PPIWSACESA-N 823.849 14.206 5 1 KKBF COc1ccc(N2C(=O)[C@@H]3ON([C@H](C(N)=O)c4ccccc4)[C@@H](c4cc5ccccc5c5ccccc45)[C@H]3C2=O)cc1 254110980 APJOSNPABOIIJL-QNRWOPMTSA-N 557.606 5.075 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)N4)O6 263620782 NCYSEZCFZIFVEB-WVIUAQCGSA-N 900.035 6.670 5 1 KKBF in-vitro O=[N+]([O-])c1c(Br)ccc2nc(-c3c4c(nc5ccccc35)/C(=C\c3ccc(Cl)cc3)CC4)[nH]c12 587077438 SXSVWFWNYNGUGW-SQFISAMPSA-N 531.797 7.589 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccnc(SCC(F)(F)F)c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587090864 ANANBLALARCNSQ-UHFFFAOYSA-N 563.513 6.561 5 1 KKBF O=C(Nc1ccc(Cc2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1)OCC1c2ccccc2-c2ccccc21 587244493 KBXLCUUOFQMYIH-UHFFFAOYSA-N 569.415 7.185 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3ccc(C(=O)Nc4ccc(CCN5CCN(C)CC5)cc4)cc3[nH]2)c(C)c1[N+](=O)[O-] 587267744 PSEFGSRMEPBDTB-UHFFFAOYSA-N 592.704 5.042 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3cccc(Cl)c3)c2c1 587619073 ZCBKGCONERLARL-UHFFFAOYSA-N 553.902 5.789 5 1 KKBF COc1ccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 587926737 ONYITEYKZUTDOV-UHFFFAOYSA-N 522.513 5.453 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(O)n1-c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 587937262 JHUWCRGKSIRETI-UHFFFAOYSA-N 510.550 5.921 5 1 KKBF C[C@]1(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(F)c(F)cc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963044381 VYHKNKOODUTPNX-HKFHRXRESA-N 612.585 6.622 5 1 KKBF CC(C)Cc1cccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963216967 CPXLMHNEOWJDAX-ARPOTICCSA-N 651.672 6.931 5 1 KKBF CC(=O)O[C@@H]1CC(C)(C)C(=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@]3(C)O2)[C@@](C)(O)C1 2356351700 DMIZRPYRGXTGQW-WWAKEFEQSA-N 656.948 9.690 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356520627 UCVXTUCEDYVMOY-XMIWLRPWSA-N 867.265 11.540 5 1 KKBF O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCc1ccccc1Cl 8696084 NSHLZHMSTOYRRW-UHFFFAOYSA-N 562.353 5.432 5 3 KKBF COc1ccc(-c2noc(-c3cc(OC)c(OC)cc3[N+](=O)[O-])c2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 2480660 XVVIORAMCZTDSU-UHFFFAOYSA-N 573.480 5.771 5 1 KKBF CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 27707081 AQMXTPXPZOILAR-UHFFFAOYSA-N 526.626 5.717 5 1 KKBF COc1nc([N+](=O)[O-])cn1C[C@@H](OCc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1Cl 66098128 CBTPIFFFCIDJOF-QGZVFWFLSA-N 506.264 5.963 5 1 KKBF CC(C)N(Cc1ccccc1)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc([N+](=O)[O-])cc1 82224938 CLUUAZVULUBZKV-UHFFFAOYSA-N 525.565 5.443 5 1 KKBF COc1cc2c(cc1OC)[C@H](Cc1ccc(OC)c(OC)c1Oc1cc3cc4c5c(c(OC)c(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2 85872010 NMFJZZNAIBVXJD-LJAQVGFWSA-N 724.851 7.618 5 1 KKBF CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCC(=O)N(CCN1CCOCC1)[C@H](C(=O)NC(C)(C)C)c1ccc(-c2ccccc2)cc1 95615644 XXRPTBXHNMFBKI-QAZBPYKKSA-N 830.983 6.943 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(O)=CCC2(C)C)C(C)(C)CC=C1O 100203664 PNLSIRAIRUYUEO-DKLMTRRASA-N 564.854 11.929 5 1 KKBF in-vitro CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNC(=O)C5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165225432 XWBNMMZYWCPYLT-UHFFFAOYSA-N 904.918 7.832 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@H]1C2)C=C4 199045078 GLQSTYZXXXQLDJ-WDYNHAJCSA-N 672.745 7.713 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)nc3cccc1c23 587105323 YMOPTTNADKCONU-FYBSXPHGSA-N 540.531 6.099 5 1 KKBF O=C(O)c1cc2[nH]c(-c3sc(-c4ccccc4)nc3C(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587128315 JLMJSPHEDKRPHN-UHFFFAOYSA-N 581.556 7.573 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587200624 MGPACLACJKSBPI-MHZLTWQESA-N 644.685 6.996 5 1 KKBF C[C@@H](c1ccccc1)N(Cc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587200934 RQIRBSYLJBLPFR-QHCPKHFHSA-N 575.672 8.172 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1)OCc1ccccc1 587225638 UBYHCVYJCLDUJM-FQLXRVMXSA-N 655.111 5.006 5 1 KKBF O=C(N[C@@]1(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)CCCc2ccccc21)OCC1c2ccccc2-c2ccccc21 587237370 VCYOOIAQZKRMRU-YTTGMZPUSA-N 565.029 7.243 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)cc1F 587556216 VWASRDJZNUKFRR-ZEQKJWHPSA-N 501.422 5.508 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587606339 HCTWKKNLGWZGBD-LBNVMWSVSA-N 563.540 5.088 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3Cl)c2c1 587618080 NKRFOSVOISDGEI-UHFFFAOYSA-N 553.902 5.789 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(\C)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)C(C)(C)CCC1 587818167 GMUAWVPMGDOBOX-DJDZSOPSSA-N 630.730 11.700 5 1 KKBF CCOC(=O)CC[C@@]1(c2ccccc2CN2CCN(C)CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226626 OVMNIWBMSNSUEV-OFGIETDASA-N 793.830 5.803 5 1 KKBF Cc1cc(C)cc([C@]2(c3ccccc3CN3CCSCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963242999 YYLFWNSHLRCRCC-PIFWXFIOSA-N 800.890 7.927 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963367217 NIPBVGCIXCKTAW-OSPAZUARSA-N 691.520 6.991 5 1 KKBF COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)N(CCC[N+](C)(C)C)CCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC 1772570506 MNBFQEWQWAXVHG-UHFFFAOYSA-N 782.033 7.075 5 1 KKBF CNC[C@@H]1C[C@@H]2C[C@]3(O)[C@H](O[C@@H]2[C@H](C2(c4ccc(O)cc4)CCC4(CCCC4)CC2)[C@@H]1O)[C@H](C(=O)Oc1c(CO)[nH]c2ccc4cc5ccccc5cc4c12)O[C@]3(O)CO 2356775419 LEFOSBAADPZHJO-VBVLAJTCSA-N 820.980 5.451 5 1 KKBF COc1cc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC 2478224 WSQIZUQOZXPGKZ-UHFFFAOYSA-N 534.544 5.329 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccc(F)cc1 4153278 CORWJDNBFUHQIH-ILBGXUMGSA-N 511.937 5.237 5 1 KKBF CCCCCCC1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4274448 KKJGXHFMQJUQQF-ILBGXUMGSA-N 518.010 5.638 5 1 KKBF C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)NCC1(c2ccccn2)CCCCC1 26576814 RNQDZMJJXVOUFD-PMERELPUSA-N 554.651 5.612 5 1 KKBF CC(C)(C)c1ccc2c(c1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)[C@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 72126958 YCUXMKVBHKDTAX-PMERELPUSA-N 535.040 6.192 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC[C@@H]1OC1(C)C 138944486 GTXHICADEVOUIY-NHNQDMECSA-N 552.887 12.149 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165287439 XHZATMQSLYAVSK-UHFFFAOYSA-N 877.892 9.019 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5(F)CCOCC5)c([N+](=O)[O-])c4)c(Oc4cccc5c4CC(=O)N5)c3)CC2)=C(c2ccc(Cl)cc2)C1 165287568 KPNZPABXJIYWBS-UHFFFAOYSA-N 902.442 8.337 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@@H]43)cc1CC2 169356591 SCZOPTBMQBAZQB-CCJNPDPQSA-N 642.928 8.781 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6ccc(OCc7ccccc7)c[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169361219 LMUCJWBRRNQUEC-WQRKPYCLSA-O 878.996 6.848 5 1 KKBF Cc1ccc2nc3ccccc3c([C@@H]3[C@H]4C(=O)N(c5ccc(Br)cc5Cl)C(=O)[C@@H]4ON3[C@@H](C(N)=O)c3ccccc3)c2c1 195413585 PNFNACFQVJUTPG-SKKKGAJSSA-N 655.936 6.185 5 1 KKBF CO[C@@H]1/C=C/C=C(\C)C(=O)Nc2cc3nc4ccc(Br)cc4oc-3c(c2=O)C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)/C=C(/C)[C@@H]1OC(N)=O 195454898 GRRRVBFXHGBGOJ-ODQULWOOSA-N 698.611 5.516 5 1 KKBF COc1cc2c(cc1OC)[C@H](Cc1ccc(OC)c(OC)c1Oc1cc3cc4c5c(cc(OC)c(OC)c5c3cc1OC)CCN4C)N(C)CC2 238751577 VGZPFOJMIVQNHK-LJAQVGFWSA-N 694.825 7.610 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912130 UMLZPAVZQXMZKJ-JZCHJQLQSA-N 638.765 5.057 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1 587037114 DSMAXNCDKLJAEB-UHFFFAOYSA-N 539.664 5.930 5 1 KKBF CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12 587038027 PGPAXGDUPOVGSK-UHFFFAOYSA-N 511.610 5.149 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc2nc(-c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)[nH]c12 587271847 JSJWCQDHGQJSFG-UHFFFAOYSA-N 573.548 5.902 5 1 KKBF COc1cccc(-c2cc([C@H](C)Oc3ccc4c(c3)oc(=O)c3ccccc34)nc3c2oc2ccccc23)c1 587367074 YEURCZHVIORJIT-IBGZPJMESA-N 513.549 8.056 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccccc3)c2c1 587618455 QQPZCXVPZVHEDW-UHFFFAOYSA-N 519.457 5.135 5 1 KKBF CCOc1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587669275 KKCWASLZTOSTAZ-UHFFFAOYSA-N 586.626 5.559 5 1 KKBF COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 653793996 YHHGKWSOKZIZHB-JDXGNMNLSA-N 550.571 6.735 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1 936069834 WWXDXMCAUBHMOT-MZVXIROJSA-N 717.044 9.791 5 1 KKBF in-vitro CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2[C@]1(c1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 961946926 CHWZSHCDOASITF-YFTHYISFSA-N 654.723 5.245 5 1 KKBF O=C(O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)c2ccccc2C[C@@H](C(=O)O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963102663 RWMQNPQIHDNARL-QMRWLBEOSA-N 681.832 9.795 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]12c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 963148784 OJMUEJIVRUXTOH-SRMQDYOVSA-N 840.907 8.667 5 1 KKBF CCOC(=O)CC[C@]1(c2cc(OC)cc(OC)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213057 GAFMPEBGADJOMS-PLGUFQJHSA-N 741.706 6.073 5 1 KKBF CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C([C@]5(C)c6c(cc([N+](=O)[O-])c(O)c6[N+](=O)[O-])C[C@@H](C(=O)O)N5C(=O)OCC5c6ccccc6-c6ccccc65)[C@@]4(C)CC(=O)[C@H]32)C1 963243105 ZPJGJDNXPARRAU-REMZGDJDSA-N 847.918 8.374 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3c(F)cccc3Cl)c2c1 1857755843 PLZSAIRXVPERNR-SANMLTNESA-N 530.452 6.341 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc(Br)cc1)CC(=O)N3 1857757218 LKLKHXPGYUQDQF-MRXNPFEDSA-N 522.395 6.264 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O 2356706513 IKOGZSUEGBDVQU-UHFFFAOYSA-N 554.903 12.133 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)C)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356752917 DPLWWCUUIYTESL-COCZKOEFSA-N 639.021 12.376 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@@H]4CCC(=O)[C@H](N)CC(C)C)c(CCC(=O)O)c3C 2356793226 KIVQKSRXCQACMO-KAYWLYCHSA-N 595.788 7.293 5 1 KKBF CC[N+]([O-])(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 3815496 DLGVUWDAFXDBEG-UHFFFAOYSA-N 528.440 5.779 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 49878523 LKNFDSRIORPFMJ-NVQFKZLMSA-N 563.661 6.835 5 1 KKBF CCCCCCC(=O)CCCCCCCCCOC[C@@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OCC 84462482 ODDYZPRJYMMLDY-SANMLTNESA-O 524.700 5.908 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)CN3CCCCC3)c(Cc3ccccc3)cc2c1 96907319 ULLCZRZRMLOTFB-HHHXNRCGSA-N 501.558 6.185 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(F)c(Cl)c4)o3)C2)cc1OC 103179632 OEUBFAOUJWRYHM-RUZDIDTESA-N 605.047 8.144 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1cccc([N+](=O)[O-])c1 105164962 YTHMFTWCUGQJOW-UHFFFAOYSA-N 555.635 5.410 5 1 KKBF C[C@H]1C[C@H](C)CN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C1 105198617 LHFUQVHEVVDBNN-HOTGVXAUSA-N 540.476 7.631 5 1 KKBF COC(=O)C1=C(C(=O)Nc2cccnc2Cl)N(c2ccc(OC)cc2[N+](=O)[O-])C(c2ccc(C)cc2)=C[C@H]1c1ccc(OC)cc1OC 150610537 OCTDARMVCSNXNY-VWLOTQADSA-N 671.106 6.688 5 1 KKBF CC1=C[C@@H](OP(=O)(O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](OP(=O)(O)O)CC1(C)C 169294846 JNVAOXRVXYBACB-IMIVQBTCSA-N 728.844 10.637 5 1 KKBF COCCOCCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 198225468 DQOQHOJVFVCYDQ-UHFFFAOYSA-N 949.999 9.138 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 255242894 NBZANZVJRKXVBH-UHWPOZGLSA-N 552.887 11.433 5 1 KKBF CC(C)=CCC[C@@H](C)C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)\C=C\C=C(C)\C=C\C[C@H](C)CCC=C(C)C 255272650 VCBGPHCUVKXFAF-RFYLVLHKSA-N 540.920 13.098 5 1 KKBF O=C1C[C@@H](Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c2c(Br)cccc2O1 587003018 IWKJQKMSRCXQHU-CQSZACIVSA-N 611.404 6.243 5 1 KKBF Cc1cc2[nH]c([C@H]3c4ccccc4C(=O)N(C4CCCC4)[C@@H]3c3ccc(Cl)cc3Cl)nc2cc1[N+](=O)[O-] 587058297 RIVDUWBMEPEVIS-IZZNHLLZSA-N 535.431 7.358 5 1 KKBF COC(=O)c1cccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587172390 HNXYWJFSNDLVDA-UHFFFAOYSA-N 738.751 7.783 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccnc(Cl)c4[nH]3)c-2cc1F 587172620 IPBKLFUFRLLVPM-UHFFFAOYSA-N 716.148 8.045 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc(Oc2ccc([C@H]3CC(=O)c4cc(C)cc(N)c4O3)cc2OC)c([N+](=O)[O-])c1 587409938 OHXKRUAXUANBIA-RUZDIDTESA-N 555.609 5.023 5 1 KKBF Cc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587631486 NTVCKUQYSYSCMX-UHFFFAOYSA-N 588.935 7.224 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587948402 BOLBKOIKCJKTIF-QEEYODRMSA-N 500.393 6.518 5 1 KKBF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]1)(C3)C2 587950032 IVDYDWXZNUKXAK-GSYMEIBXSA-N 564.594 5.998 5 1 KKBF COCCCN1CCc2ccc(OC)cc2[C@@]12c1ccccc1CC[C@H]2c1ccc([N+](=O)[O-])c2ccccc12 961325020 OQDMOPIEVBNZBN-DITALETJSA-N 522.645 6.625 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@@]2(C(=O)Nc3c(F)cc([N+](=O)[O-])cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963081463 SGQAFBRUGGUERO-FXBDCZLJSA-N 765.643 6.886 5 1 KKBF CN1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2c3cc(O[P@](=O)(O)OCc4ccccc4)ccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963081898 UXGXCEUWFMHNRZ-GYOJGHLZSA-N 804.793 7.392 5 1 KKBF O=C(N[C@H](CCc1ccc([N+](=O)[O-])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1)OCc1ccccc1 1857571025 XSIWWRLOCBKNHW-NDEPHWFRSA-N 546.516 7.131 5 1 KKBF O=C(c1ccc(Cl)cc1)N1N=C(Cn2c3ccccc3c3nc4cc(Cc5ccc6nc(-c7ccccc7)c(-c7ccccc7)nc6c5)ccc4nc32)C[C@H]1c1ccc(F)cc1 1857769764 FAEMCOFOBONSPJ-MFERNQICSA-N 828.351 12.042 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356706643 OSSWTAMSLURNPU-OZFBPTQKSA-N 715.028 9.565 5 1 KKBF O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])/C=N\CCCCCCCC/N=C\2 5582539 IWIFMCOZNOOFIW-RLVGRCEOSA-N 545.596 6.248 5 1 KKBF CCOc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(OCC)cc4)c-3c/c2=N\CCN(CC)CC)cc1 27653091 SXBWSTPADAKLAI-WUZYOQQESA-N 549.719 6.914 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 40164436 KBPHJBAIARWVSC-IBIXTYKJSA-N 568.886 10.403 5 1 KKBF endogenous,in-man C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(Cc6ccccc6)CC5)c4)ccc3F)c2)CCN1 43021284 DTNBCLBEPRKREE-PMERELPUSA-O 620.837 5.679 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 44417883 WMNWILTUQIUGRX-UHFFFAOYSA-P 562.666 5.347 5 1 KKBF O=C(/C=C/c1cc([N+](=O)[O-])ccc1Cl)NC1CCC(CN2CCC(c3c[nH]c4ccccc34)CC2)CC1 45202326 ITYKZWICKKQRSW-KPKJPENVSA-N 521.061 6.297 5 1 KKBF O=C(CCc1ccc(Oc2cc(Oc3ccc(Cl)cc3C3CCCCC3)cc([N+](=O)[O-])c2)cc1)NCCS(=O)(=O)O 95605824 VOACVRITUVWJSE-UHFFFAOYSA-N 603.093 6.817 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)CCC1 95910238 CMOLUFWHADIFGS-JSZVBBEDSA-N 568.886 10.788 5 1 KKBF biogenic,in-vitro CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2cccc([N+](=O)[O-])c2)N=C(SCc2ccccc2Cl)N1 102267847 QPFAZMPXADRDSG-QHCPKHFHSA-N 537.985 6.003 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165300831 XJKTYLRFRLPIFM-UMSFTDKQSA-N 887.431 8.393 5 1 KKBF CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(COC(=O)c5ccc([N+](=O)[O-])cc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 169357987 XJBCKTSYYKLYCM-RYKMDJAISA-N 914.069 6.388 5 1 KKBF CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)c(Br)c(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(Br)c(C[C@H](C)O)c8c1c2c(c34)c(c65)c78 195864629 ROTDMWJNCPPKEJ-DTWKUNHWSA-N 857.298 7.379 5 1 KKBF C[C@H](c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 203962478 SREBAAOBARFNMD-GDLZYMKVSA-N 844.818 9.201 5 1 KKBF Brc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@+]7(Cc8ccc(Br)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253869900 IPKLOQHQTQMRCV-BHIHSZHGSA-N 924.822 9.222 5 1 KKBF C[N@@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 254103491 SCZOPTBMQBAZQB-OVBCPKELSA-N 642.928 8.781 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cccc(I)c3[nH]2)ccc1Sc1nc2ccccc2s1 587037212 GBUFMVLYTUMMIL-UHFFFAOYSA-N 530.372 6.504 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccnc(Br)c4[nH]3)c-2cc1F 587172299 FHUMJTNJJQAGFQ-UHFFFAOYSA-N 760.599 8.154 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1C4=O 587483077 QYLGJFABZVOFLE-KDXMTYKHSA-N 590.631 8.163 5 1 KKBF CCOC(=O)Cc1c(C[C@]2(O)C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C6(Cl)[C@@]4(Cl)C2(Cl)[C@@]6(Cl)[C@]53Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618879 XYJHLUVMGASJJJ-KMVXYNBLSA-N 938.108 7.327 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc(F)cc2)c(Br)c1 587620556 DTHLGKIGNGFGPZ-UHFFFAOYSA-N 626.460 7.130 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943073 KSOSSCGNSGNWCX-AIQRETLKSA-N 918.848 6.805 5 1 KKBF CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2[C@H]2c3cccc(F)c3CCN2[C@@H]2CCSC2)CC1 962691649 AMGVPPZRQCVECI-FQRUVTKNSA-N 542.677 5.244 5 1 KKBF CCCCCc1ccc([C@@]2(c3cccc(C)n3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212393 DNHGUPLENPZZDK-OFGIETDASA-N 742.785 8.197 5 1 KKBF CCc1oc2ccc(C(C)=O)cc2c1[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227592 CXDNNEXWYPGEHG-HTOJEEBVSA-N 705.676 7.244 5 1 KKBF Cc1ccc(Oc2c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(-c3ccccc3)nn2C)cc1 963243096 ZPIFZQWTSIYGEB-WNOXWKSXSA-N 767.751 8.060 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2ccc(OCn3cc([N+](=O)[O-])cn3)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963365602 IZLTZSUITXAEFJ-SZAHLOSFSA-N 646.656 5.972 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@H](c2cn3cccc([N+](=O)[O-])c3n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963369862 YLVZZLKKVLBTJS-KYJUHHDHSA-N 590.592 5.386 5 1 KKBF COC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1c1ncc(-c2ccc3c(ccc4oc5cc(-c6cnc([C@@H]7C[C@@H](F)CN7C(=O)[C@@H](NC(=O)OC)C7CCOCC7)[nH]6)ccc5c(=O)c43)c2)[nH]1)C1CCOCC1 1857561193 FAVCENYTDKBYHL-WILYYBRRSA-N 950.997 6.405 5 1 KKBF COc1cc(/C=C\c2ccc(OC)c(O[C@@H](C)c3ccc([N+](=O)[O-])s3)c2OS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 1911585641 IOOAIECOUCKQBQ-QJRAZLAKSA-N 641.720 7.077 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356759917 KCYOZNARADAZIZ-MRAPEPNFSA-N 584.885 9.999 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216738 CCCZEOGSTYHCRK-DQEYMECFSA-N 552.455 6.292 5 1 KKBF CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccccc2Cl)C(C(=O)Nc2cccc([N+](=O)[O-])c2)=C(C)N1 27549257 CKSLLDAWVLZXMT-UHFFFAOYSA-N 547.955 5.669 5 1 KKBF CCN(CC)CCC[C@H](C)/N=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 27645693 LQLJAOGIPMPZKH-BMQFNAPDSA-N 503.694 7.285 5 1 KKBF O=[N+]([O-])c1ccc(C[n+]2cn([C@@H](c3ccccc3)c3ccc4oc5ccccc5c4c3)c3ccccc32)cc1 96915828 KKLPGKYJVLFBSY-XIFFEERXSA-N 510.573 7.422 5 1 KKBF CC[N+](C)(C)[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 101250035 GPGZMTPPOHCJRE-HYABQPPKSA-O 509.630 5.231 5 1 KKBF CC1=CC=CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 136755346 HBHHQQIZEXNSHZ-NHWXEJKLSA-N 550.871 11.209 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165402908 BGOBIOGJWPLDKH-UHFFFAOYSA-N 862.881 8.173 5 1 KKBF C[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCC[N+](C)(C)Cc4ccccc4)[C@@H]2CC[C@]1(Cl)C3 169329612 NDXCWKMYPWRPDY-NUCQJGHSSA-N 501.175 7.217 5 1 KKBF C[C@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H]1OCc1ccc([N+](=O)[O-])cc1 238732453 HIXIARAILBPEQH-KMRBMPGBSA-N 659.648 6.429 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238768672 YXNCXFQILWZSCW-QHOCMKJHSA-N 853.205 13.983 5 1 KKBF CCCC[N+](CCCC)(CCCC)Cc1ccc(Oc2ccc(C[N+](CCCC)(CCCC)CCCC)cc2)cc1 299844537 DJKLXDRMCBUQNZ-UHFFFAOYSA-N 566.959 10.913 5 1 KKBF O=C(O)c1cc2[nH]c(CCc3cc4ccccc4o3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586907503 MGQUUXLFBNFDMQ-UHFFFAOYSA-N 516.509 6.376 5 1 KKBF CSc1sc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)c(Cl)c1S(=O)(=O)C(C)C 586920203 NXLBXMYSJXFOIV-UHFFFAOYSA-N 510.844 5.520 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)cc(Cl)c4[nH]3)c-2cc1F 587173119 WJQHBDDWYIDNCX-UHFFFAOYSA-N 794.056 9.412 5 1 KKBF CCCC[C@@H](c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200154 CLZMJSGQYBNSLI-DEOSSOPVSA-N 563.452 7.346 5 1 KKBF Cc1c(OC[C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587358986 QYPJGHQIWVMZLQ-JTSJOTPCSA-N 510.517 6.296 5 1 KKBF CCOc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1Oc1ccc([N+](=O)[O-])cn1 587577952 VADXNPZARZLJKX-RPLLCQBOSA-N 500.463 5.589 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@](COc2ccc([N+](=O)[O-])cc2)(c2ccc(Br)cc2)N1 587675775 AXHWKVIXELOBMW-PSLXWICFSA-N 550.222 6.116 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3c([N+](=O)[O-])cccc32)N1 587754610 ZHCXTIIVYTZWAB-RKOGDMNLSA-N 576.463 5.826 5 1 KKBF COc1cc2c(cc1OC)[C@@](c1c[nH]c3ccc([N+](=O)[O-])cc13)(C1CCC1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962672636 KQMNGHPMGZFXOJ-SSEXGKCCSA-N 579.575 6.854 5 1 KKBF CCc1ccc(NCC[C@@]2(c3ccc(C)cc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1 963030836 VHQOGPSSOBBKHZ-DFUITMLUSA-N 606.770 7.451 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2cccc(CN3CCC3)c2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963031243 WSDSUFAXLOKGBM-PUAPYOPTSA-N 642.800 6.407 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc([N+](=O)[O-])ccc1SCCSc1ccc([N+](=O)[O-])cc1C=O)N(C(=O)c1ccccc1N)CC2 963146046 PCNFZTKFAHLPQT-HKBQPEDESA-N 674.757 6.587 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Cl)cc2)(c2c[nH]cc2-c2c(F)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219911 UTNORTDXJZNTCE-GVICWXJLSA-N 809.590 9.202 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ncco2)(C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221078 JYWLZVBYOZMXHW-NDOVKIIASA-N 654.632 6.281 5 1 KKBF CC(C)(C)[C@]1(CSc2nc(O)cc(-c3ccccc3)n2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222647 LJRHYHVXCJHSSC-UDAPDHLFSA-N 777.812 7.665 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(F)c(F)c2)(c2ccccc2CN2CC=CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242298 XVYDZLNLEPYJTH-MVNOZWHVSA-N 774.733 7.411 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356477220 YMNKXGQZDVGTFM-HVUZHGLOSA-N 600.884 8.970 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356566468 IFYMEZNJCAQUME-AFMGQURASA-N 584.885 9.759 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356706354 CKFPEEHRWANUKZ-WVILEFPPSA-N 655.020 11.491 5 1 KKBF CC1=C[C@](C)(O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 70454009 CANBHAKPOREUGC-PPZIYVCSSA-N 598.912 10.005 5 1 KKBF biogenic,in-vitro C=CC1=C(C)C2=NC1=CC1=NC(=CC3=NC4=C(C5=NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)[C-](C(=O)OC)C(=O)C4=C3C)C(CC)=C1C=O 100202494 AURGNQMBXXZQLQ-JXFKEZNVSA-N 603.655 4.896 5 1 KKBF in-vitro COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc(Cl)cc4Cl)o3)C2)cc1OC 103179628 WFQZHOHCGAKMLO-RUZDIDTESA-N 621.502 8.658 5 1 KKBF Cc1ccc(S(=O)(=O)n2nc(N3CCN(CCCCCOc4c(Br)cc(Br)cc4Oc4ccc(Br)cc4Br)CC3)c3cc([N+](=O)[O-])ccc32)cc1 150637936 AHTVNNOIXFIZQH-UHFFFAOYSA-N 971.361 9.704 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165355411 NMYZWNHCUHNJBC-UHFFFAOYSA-N 886.443 9.371 5 1 KKBF CN1CCC(Nc2ccc(C(=O)NS(=O)(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3Oc3cc(Cl)cc(Cl)c3)cc2[N+](=O)[O-])CC1 165381668 ILNYINUQUMGPMS-UHFFFAOYSA-N 864.252 8.961 5 1 KKBF CC[C@H]1C[C@]2(C[C@@H](CC)N1Cc1ccccc1)C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N2c1ccccc1 253664375 BZVYNWIKIPFNTB-HFQGAMOHSA-N 526.637 6.156 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587039471 XZIAZYPPEAUCMT-UHFFFAOYSA-N 658.673 8.181 5 1 KKBF O=C(O)c1cc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587082854 VPGXUOSTJWLQHC-UHFFFAOYSA-N 610.025 8.381 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)c1cc(OCCCN)ccc1-4 587296628 ATZFWDIQVAIGIV-GKMDYZDLSA-N 944.990 5.793 5 1 KKBF Cc1ccc([C@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1 587329498 XZAMAIWLTWMOMN-XTEPFMGCSA-N 503.913 6.704 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C(=O)C(F)(F)Br)c2c1 587618180 NZNVWIGBVBQJCK-UHFFFAOYSA-N 580.363 5.723 5 1 KKBF CCOC(=O)C1=CN(C2CC2)c2cc(Cl)c([N+](=O)[O-])cc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587703702 ZDFATRXQXJJHGX-MCFWBGNESA-N 550.812 5.357 5 1 KKBF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587838608 CLLRSVXJUYJWCD-SPSFWMDKSA-N 585.835 5.550 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 587839015 FQKGPCBUFGYPBB-BSEYFRJRSA-N 565.417 5.205 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2c1c(C)nn2C 587865973 RJRUZFUTYQFDAV-UHFFFAOYSA-N 550.497 5.821 5 1 KKBF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4NC(=S)Nc1ccccc1[N+](=O)[O-] 653735424 CDAPCSGHVYOFES-VKIQAZJDSA-N 557.757 5.834 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(-c2ccc(C(=O)O)c(F)c2)cc1[N+](=O)[O-] 963062782 HCARTGJWOZLJTK-QXTIUPHPSA-N 619.602 5.667 5 1 KKBF COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@@]1(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)=Cc1[nH]c(c(C)c1C(C)=O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2 963176560 IOPLASYWKXQYRX-YJBJDYJBSA-N 874.357 4.810 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CC2(C(=O)O)CCCC2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213327 HMNOOQDTUCSJGB-BFXRBFBZSA-N 707.692 6.748 5 1 KKBF CCCCS(=O)(=O)c1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225437 NHMOHSYGFIQYJG-SMCANUKXSA-N 701.710 6.132 5 1 KKBF COc1cccc([C@]2(c3cccc(CN4CCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963228542 SRMMKBJBGZSDCO-JYBRNLSSSA-N 756.768 6.975 5 1 KKBF CC(C)(C)OC(=O)n1ccc2c([C@]3(c4ccccc4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cccc21 963233992 LBMZSFCXDMRBKL-RXQWJGKGSA-N 796.789 8.499 5 1 KKBF Cc1ccn2cc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc2c1 963235948 MFDUKSIGJXQNCC-LITSAYRRSA-N 635.589 5.515 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccnn2-c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240903 SSOCDVQLUGSHSJ-JDXGNMNLSA-N 647.600 5.744 5 1 KKBF Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(-c5ccccc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1 1772618849 HBRDBECULDKCCM-LUYPYDKDSA-N 839.367 7.880 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H]5C[C@@H]6C=C[C@H]5C6)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772624108 QZZIDMCJTDPQMB-WAWKEMJHSA-N 862.453 9.150 5 1 KKBF O=C(O[C@H]1C[N+]2(CCCc3cccc(I)c3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1 1857594122 QRLOFHQEKLUBMY-JUEZVXFGSA-N 582.502 5.312 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C=O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5C)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C 1857599037 BNQQRNJMXRQJTB-PXNSSMCTSA-N 552.631 6.788 5 1 KKBF Cc1nc(OCc2cn(CCCNc3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 1857636232 TZWDXJWQQZGLAL-UHFFFAOYSA-N 617.066 5.800 5 1 KKBF COCCOCCOCCOCCOC(=O)Oc1c(Br)cc(Br)c2nc3cc(Oc4ccccc4)ccc3nc12 1857766804 IDBPQODQMSWNPO-UHFFFAOYSA-N 680.346 6.312 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356425485 FOHPEEJTFCJHNI-UHFFFAOYSA-N 572.918 11.328 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@H](C)O 2356863570 VGYBPNLGYKXQFA-UZQUTMQESA-N 799.113 12.647 5 1 KKBF CC[C@H](c1ccc(O)cc1)[C@@H](CSCCCCCCNc1ccc([N+](=O)[O-])c2nonc12)c1ccc(O)cc1 29398402 ISOYPQOHWTTZMQ-RPBOFIJWSA-N 550.681 7.225 5 1 KKBF COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CC[N+]1(C)C 36079938 UGVZQONVYMSONW-FQLXRVMXSA-O 609.743 6.701 5 1 KKBF O=C1c2ccccc2[C@](OCc2ccc(CO)cc2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66128789 GLUMFQWGVLXSJP-GDLZYMKVSA-N 514.965 5.814 5 1 KKBF COc1ccccc1CCNc1ncc(-c2nc(-c3ccccc3)c(C)o2)c(-c2cccc([N+](=O)[O-])c2)n1 82163900 HYDMHJGYUWOUPO-UHFFFAOYSA-N 507.550 6.345 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85558757 JEEMMQUVRFTVSG-AZITXYQXSA-O 809.143 12.464 5 1 KKBF endogenous,in-man COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N+]2(C)CCc3c(cc(OC)c(OC)c3OC)C2)cc1OC 95539865 JRPNBGDNVURCBY-ZVXQKEPMSA-N 823.037 6.663 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5CCOC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165168118 VABALLMUEGAJQM-GDLZYMKVSA-N 871.432 9.014 5 1 KKBF C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1 198564969 BOBPGICNSWQEMK-FQEVSTJZSA-N 519.557 6.454 5 1 KKBF O=C(/C=C\c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 206799746 SGYONLPYJYWVDE-SDQBBNPISA-N 548.471 5.441 5 1 KKBF CCOP(=O)(OCC)c1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586919438 DKRYQUGOLWUGDM-KXQOOQHDSA-N 695.756 9.583 5 1 KKBF O=C(O)c1cc(Br)cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c12 587034335 DZCYOYFXADZZAW-UHFFFAOYSA-N 527.381 6.360 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4c(F)cnc(Br)c4[nH]3)c-2cc1F 587172627 ITNUVGIAWUENIS-UHFFFAOYSA-N 778.589 8.293 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O 587576814 PTWWUUNOWLJDNZ-YZNIXAGQSA-N 527.529 5.509 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579104 YQEVATRELPRDFT-FCMMJPAISA-N 565.534 5.456 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)N[C@H](C)Cc2cc(Br)c(F)cc21)[C@@H](CCC(=O)OC)[C@@H]3C 587801966 JDKDBTNEZGJLTP-SKDLYFCHSA-N 762.768 9.991 5 1 KKBF Cc1cc2c(cc1F)[C@H](c1cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c1)NCC2 962095818 XLZZOGDOGGRANF-QHCPKHFHSA-N 518.326 5.461 5 1 KKBF CC1(C)CC2=C([C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)Nc3ccccc3N2)[C@]2(C1)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12 962949603 CPKSSFNBAFUWFR-LXANVCGNSA-N 639.118 8.467 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cccc(O)c2Br)N1C(=O)OCC1c2ccccc2-c2ccccc21 963212374 DJYNWBUMIMSDCY-WNCULLNHSA-N 676.432 6.027 5 1 KKBF CCCC[N+](C)(CCCC)C[C@H](O)COc1cc2oc3cc(OC[C@H](O)C[N+](C)(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772577142 UQDNAFPLWIEOMD-PQQNNWGCSA-O 811.158 9.251 5 1 KKBF COc1cc(/C=C/C(=O)OCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 1857581786 IKLFQSCVNJUBQF-RFAWQRTRSA-N 585.697 6.390 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CC=C(C)CO)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356731824 DOLAYTVSJQMCNE-UHFFFAOYSA-N 550.871 11.520 5 1 KKBF COCCC[C@H](C[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@H]3C[C@@H]21)c1ccc2cc3ccccc3cc2c1 2356831078 JLYMHWVYAPDSHN-WLIBEIRUSA-N 762.132 9.981 5 1 KKBF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 4075555 JXYUNFKIBUHMFV-UPVQGACJSA-N 562.932 5.621 5 1 KKBF COc1cc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4208594 JNJAZQUCTYOIES-UKILVPOCSA-N 578.836 6.023 5 1 KKBF CCOP(=O)(OCC)[C@H](Nc1ccc(Cc2ccc(N[C@@H](c3ccc([N+](=O)[O-])cc3)P(=O)(OCC)OCC)cc2)cc1)c1ccc([N+](=O)[O-])cc1 49708908 WQOWHMGUCUSCFU-HJWAMQHWSA-N 740.687 9.847 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C[C@H](O)C1 100878721 GRSPARSXNHKGDG-TVDPAJLBSA-N 584.885 9.507 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104952728 HBWKTFQRHHHUFN-OAQYLSRUSA-N 570.549 5.274 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)[C@](C)(O)C1 139724690 KXMXJSVCINTGDB-RLVGFWOGSA-N 642.921 9.289 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(CC(=O)O)c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4)[C@@H](CCC(=O)O)[C@@H]3C 238759908 KZBDGKUDXSUXFX-UGKGYDQZSA-N 552.675 6.964 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]2C=C3C(C)(C)C[C@H](O)C[C@@]3(C)O2)C(C)(C)C[C@H](O)C1 255273598 VQRDXSHBTRAWGW-KIJFLBQZSA-N 610.923 10.315 5 1 KKBF CC(C)(C)C1CCC(C(=O)N2CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)CC1 299856973 DJQHJBUINLHQDS-UHFFFAOYSA-N 526.581 5.085 5 1 KKBF Cc1cc(Cl)ccc1O[C@H](C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587067444 AGMQUCZJEFLPFA-OAHLLOKOSA-N 540.959 6.947 5 1 KKBF COC(=O)c1cc2[nH]c(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)nc2c(F)c1Nc1ccccc1 587079016 DXQOJJXQYPOYDM-UHFFFAOYSA-N 525.884 5.002 5 1 KKBF COc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c(I)c1 587179576 BQVIYIWMUJHWDW-UHFFFAOYSA-N 604.356 6.125 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@@H](C)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 587265882 YEALQFOXGPOUGF-VIFPVBQESA-N 518.242 5.483 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c2)cccc1[N+](=O)[O-] 587329944 AYIWWKCFORPABI-OFSOJUDTSA-N 526.520 6.275 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccc([N+](=O)[O-])cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573735 CQASGCREYTXKBC-VAVYLYDRSA-N 511.486 5.383 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CP(=O)(OC)OC)c(Oc3cccc(C(F)(F)F)c3)c2c1 587619043 AOGNMMVIGRRNRN-UHFFFAOYSA-N 629.506 6.683 5 1 KKBF Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O 587622592 DEONGLLJNJJGIU-FYYLOGMGSA-N 545.349 5.573 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663945 UBWUGKLMLMCIGK-UHFFFAOYSA-N 514.582 5.772 5 1 KKBF COC(=O)c1ccccc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587692370 KIMDOJOFMKHTBG-RZFZLAGVSA-N 533.781 5.763 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717356 WWJVTLGWHBNKEL-AMXDTQDGSA-N 541.364 7.290 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587838905 DWUYCPKFRGORPW-LFPIHBKWSA-N 565.417 5.205 5 1 KKBF O=C1CCC[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)[C@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 962647413 VPDDKKJLHCASBL-ZSNHWWIQSA-N 563.576 5.808 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1ccc(OCc3ccccc3)cc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680115 SBJZUXLJNJNLPL-PMERELPUSA-N 592.570 6.998 5 1 KKBF Cc1ccc(Oc2ccc([C@@]3(C)c4ccccc4C[C@@H](C(=O)O)N3C(=O)c3cc(Cl)c4c(c3O)C(=O)O[C@H](C)C4)cc2[N+](=O)[O-])cc1 962960898 CBSBMJJDLLSTSD-YLRPWWELSA-N 657.075 6.571 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)N1C(=O)c1ccc(Cl)cc1 963029202 UIRFWVAZJYWBHZ-WNCULLNHSA-N 576.392 6.884 5 1 KKBF O=C1c2ccccc2[C@@]2(c3ccc(F)cc3C[C@@H]3CCCN32)c2c1ccc1[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 963102847 GFBGEDJUGMTJSJ-ICACTRECSA-N 530.559 6.134 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](C=C2CCCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226755 PZQDWPMILIGSOO-BDYUSTAISA-N 599.596 6.401 5 1 KKBF O=C(O)CCC[C@]1(C2CC2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242338 YFQIPFOOQMAUGH-UKJJDJLKSA-N 631.594 5.329 5 1 KKBF CCCC[N+](C)(CCCC)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)C[N+](C)(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772577140 UQDNAFPLWIEOMD-BCRBLDSWSA-O 811.158 9.251 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 2356439995 JLFOTJPFBATTLK-JNYDDLKDSA-N 568.886 11.028 5 1 KKBF COC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C 2356578759 DNWNJIQHOASZFU-UHFFFAOYSA-N 568.930 12.787 5 1 KKBF CC[N@+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H]1CC[C@](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)(c3ccccc3)c3ccccc31)C2 253951835 LIIILPIXOYWUHW-MRLVOQADSA-N 600.844 6.256 5 3 KKBF C[C@H](CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 5812252 IARQFFMHMODHMK-HSZRJFAPSA-N 555.587 7.229 5 1 KKBF CC/N=c1/cc2oc3cc(NCCNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c4ccccc4c3nc-2cc1C 29058986 SMSZVCCFMNFKFZ-NDXAJSHMSA-N 545.684 5.392 5 1 KKBF C[N+](C)(CCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccco1 59719750 XKBNOWPODMZUIA-UHFFFAOYSA-N 539.126 6.783 5 1 KKBF c1ccc2c(c1)c(NCCCCN1CCCCC1)cc1c3ccccc3c(NCCCCN3CCCCC3)cc21 64415815 SARVALDVDXJZEV-UHFFFAOYSA-N 536.808 8.502 5 1 KKBF O=[N+]([O-])c1ccccc1[C@H]1O[C@@H](c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)[C@H]2CCCCN12 66259327 HLFINDRDUOPFOH-BVYCBKJFSA-N 511.422 6.805 5 1 KKBF CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2cccc(Cl)c2)N1 102274002 ARFLEDWBWIQVIH-QHCPKHFHSA-N 571.884 6.857 5 1 KKBF C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](OCc2ccccc2[N+](=O)[O-])C[C@@H]1C[C@H]3O 118919815 PBYJQGNLZSMBHK-WTQFSRFHSA-N 584.754 5.727 5 1 KKBF COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 161474442 BWMIXNFPFRIESN-SAIUNTKASA-N 697.849 6.939 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cc4cc[nH]c4cc3F)cc2[N+](=O)[O-])CC1 165303506 JOEVLLFEVQWMAN-UHFFFAOYSA-N 885.463 8.140 5 1 KKBF COc1ccc2cc1-c1cc(ccc1O)C[C@H]1c3cc4c(cc3CC[N+]1(C)[O-])Oc1c(OC)cc3c(c1O4)[C@H](C2)N(C)CC3 238751532 PLZRAHUTCAHJKH-FMNPBKIESA-N 592.692 6.844 5 1 KKBF COc1cc(N[C@@H](C)CCCN=c2nc(-c3cccc([N+](=O)[O-])c3)c(C(=O)OC(C)C)c(C)[nH]2)c2ncccc2c1 473115857 UVJLVJPRMCOGMZ-IBGZPJMESA-N 558.639 5.597 5 1 KKBF Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2)c(C)c1C 586950764 LONSDLNYAOHWPN-UHFFFAOYSA-N 543.443 6.244 5 1 KKBF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6cc7nc8ccccc8nc7cc6[nH]5)cc4)nc(O)c23)C1 587037778 IRFLFRABFFZLIP-INIZCTEOSA-N 528.641 7.219 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587038959 VSSZICOMZYUCLR-UHFFFAOYSA-N 594.099 7.353 5 1 KKBF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Br)c(Br)cc2[nH]1 587054418 KMMAOODLVAGLCN-MRXNPFEDSA-N 530.604 5.777 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C/C=C2/N(C)c3cc([N+](=O)[O-])ccc3C2(C)C)(C(F)(F)F)N1 587707284 STGZXLMVFIIPMK-NMJOXQAASA-N 554.382 6.656 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[N+](=O)[O-])N1 587748116 SLPHUJQDPFMXNZ-QMTYFTJSSA-N 563.468 5.351 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)N1 587753957 XGMGBMZPKMGNJX-LCMBSOANSA-N 567.411 5.838 5 1 KKBF Cc1c([C@@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 963088669 DYSZWQGEAVZODC-LFCBDPIKSA-N 683.808 9.299 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CC2OCCO2)(c2cc(F)ccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216997 CVEUOJUJVIWURD-WJVKJDHCSA-N 703.607 5.754 5 1 KKBF CCOC(=O)c1ccc([C@@]2(CCc3cc(C)cc(C)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963240668 RNPZHLAKJNGYCX-YMOZBSFNSA-N 785.806 8.139 5 1 KKBF CSc1ccc(/C=C/c2ccc3c(c2)c(NCCN2CCN(C)CC2)c2[nH]c4ccccc4c2[n+]3C)cc1 1857537123 SFIASFPDCCHIJE-CMDGGOBGSA-O 522.742 5.850 5 1 KKBF CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C 1857538237 DCRYVAUJJKOCOB-KMLMOHGASA-N 929.158 8.030 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc(Br)cc1)CC(=O)N3 1857757217 LKLKHXPGYUQDQF-INIZCTEOSA-N 522.395 6.264 5 1 KKBF COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2cc3ccn4c5cc(-c6cnc([C@H]7CCCN7C(=O)[C@H](NC(=O)OC)C(C)C)[nH]6)ccc5oc(c2)c34)[nH]1)C(C)C 1857767404 BXZRWHFFOYSOHE-IUOWTKFZSA-N 791.910 6.707 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)CO 2356506826 KWCKOZSJPUPNQQ-CYAOVYSGSA-N 584.885 9.376 5 1 KKBF CC1=Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C)C(C)(C)[C@H]4CCC(=O)[C@H](N)C(C)C)c(CCC(=O)O)c3C 2356790679 FVTSLVNHWKACQN-WNSROMTISA-N 581.761 6.903 5 1 KKBF Cc1cc(O)c2c3c(c4c5c(cc(O)cc5c13)O[B@-]1(Oc3cccc5c3c(c3c6c(cccc65)C(=O)c5c(O)cc(C(C)C)cc5-3)O1)O4)-c1cc(C(C)C)cc(O)c1C2=O 2356814355 CAPPQOFPGCGSER-DPDRHGIRSA-N 793.613 10.778 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\C(=O)NCCC[N+](C)(C)CCCC[N+](C)(C)CCCN 14709659 CENDAKYLVBQITO-NRGYNBSRSA-O 546.929 6.920 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 82150295 LSKNGXQNAJEWFN-UHFFFAOYSA-N 505.619 5.469 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC 150561289 FJCUMLVANOXIFV-OZPUJIEZSA-O 755.051 11.128 5 1 KKBF COc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 253868545 CECAKDDCVJSYQL-SSNHSLQCSA-N 887.134 7.731 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183016 JYDSUQVEIACYOY-FPQPTYHCSA-O 537.120 5.632 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C\S(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586924192 KQAKVSVSSXJOIQ-KHPPLWFESA-N 538.537 5.290 5 1 KKBF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587171964 CSELAOHXDCNUJO-UHFFFAOYSA-N 815.903 8.075 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(Sc3ccccc3)c2c1 587620864 HWMOFJOMNXDPBP-UHFFFAOYSA-N 549.605 6.843 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3c[nH]c4ccc([N+](=O)[O-])cc34)c(C)c2c1 587620889 IWTJGPVHJUUCJM-UHFFFAOYSA-N 521.511 5.250 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587744343 DHGHBRCLLGWGGU-BZQUYTCOSA-N 513.363 5.499 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H](COC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C 685933204 YDFZMLWRHJTSBW-DCVXOIPISA-O 883.225 13.685 5 1 KKBF endogenous,in-man CC(=O)N1CC[C@]2(c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccc([N+](=O)[O-])cc21 962411035 YLSVALPKMNHEAY-FJQKOURKSA-N 604.619 5.250 5 1 KKBF O=C1CCC[C@]2(c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 962647409 VPDDKKJLHCASBL-TVHSXNCYSA-N 563.576 5.808 5 1 KKBF Cc1ccc2c(c1[N+](=O)[O-])[C@@]1(c3ccccc3C2=O)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229398 WCHMBIDNOMYWSI-IUFKWIDOSA-N 742.653 6.522 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 1772654551 SMVMXTRVUGHEJI-LUYPYDKDSA-N 900.363 7.392 5 1 KKBF CO[C@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 1857627068 NZCRJKRKKOLAOJ-NIAQVQCTSA-N 785.891 6.158 5 1 KKBF CCOC(=O)c1cc(-c2ccc(N3C(c4ccsc4)=Cc4ccccc4[C@H]3CC(C)=O)cc2)cc([N+](=O)[O-])c1 96020769 XDQONDWZFBMJRN-SSEXGKCCSA-N 538.625 7.539 5 3 KKBF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCO/C(O)=C2\C(C)=NC(C)=C(C(=O)OC(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 29306679 JLRNPSMEKJAHJA-AQCNDXCVSA-N 732.743 6.955 5 1 KKBF C[N+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1 42988510 MWLALRQZBOOMRW-YMXZJCMISA-O 635.807 5.307 5 1 KKBF C[N+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N+]3(C)CCc5ccccc5[C@H]43)cc1CC2 49792797 MRILNLAGSIYBMM-NHXFWTCXSA-N 699.036 10.342 5 1 KKBF O=C(O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ncc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 72124591 JTXDREGUVFVPNY-UHFFFAOYSA-N 617.584 6.829 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563212 JSESVUQDNBJLJQ-KZKVPQDOSA-O 883.225 13.685 5 1 KKBF endogenous,in-man COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1O[C@@](C)(/C=C/c1c(O)cc3oc4c(OC)cccc4c(=O)c3c1O)CO2 86036554 WGDMAYIQPVHOTQ-FFVYOMBOSA-N 612.543 5.289 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)CCC1 95910239 CMOLUFWHADIFGS-VESOQFFVSA-N 568.886 10.788 5 1 KKBF endogenous,in-man COC(=O)CN1Cc2c(c3c4ccccc4n4c3c3c2c2ccccc2n3[C@]2(C)O[C@H]4C[C@H](N(C)C(=O)c3ccccc3)[C@@H]2OC)C1=O 150530715 LXUUINCSEPUOLO-VQQNELKUSA-N 642.712 5.792 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(/C=C/c1ccncc1)c5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 299860852 HIOASIBBJYGRAN-FFYCHNRZSA-N 637.784 8.752 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 586958214 AJXLBXQFSIIUJJ-SANMLTNESA-N 543.693 6.946 5 1 KKBF Cn1nc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587131000 VGUWAOJIBORSEB-UHFFFAOYSA-N 645.578 7.062 5 1 KKBF CSc1sc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c(I)c1S(=O)(=O)C(C)C 587183061 QVOBXNZTDGUMJH-UHFFFAOYSA-N 578.522 7.106 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Nc4ccc(I)cc4)c3)[nH]c12 587186322 VRJCOVRCXNFIGW-UHFFFAOYSA-N 633.649 5.959 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587608578 LSLWBJHXNKLVGN-ADZFYQLHSA-N 716.654 7.616 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663621 NLPWBZSUODYRTD-UHFFFAOYSA-N 621.760 6.104 5 1 KKBF COc1cc2c(cc1OC)[C@]1(N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc31)[C@H](c1ccc([N+](=O)[O-])cc1)CC2 962720587 UTVLMEILTQNWES-HLULCQHTSA-N 560.500 5.342 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cccn2-c2ccc([N+](=O)[O-])cc2Cl)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963092467 JXAVRSUAXLXUJO-BCRBLDSWSA-N 640.139 8.432 5 1 KKBF COc1ccccc1-n1cccc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219636 TWYMSLQYUMIDEY-BHDXBOSCSA-N 676.638 6.358 5 1 KKBF COc1cc(OC)c(-c2cn3ccc(NC4CCN(Cc5ccc([N+](=O)[O-])o5)CC4)cc3n2)cc1Cl 1857610240 HKBAXCCGVBVRJV-UHFFFAOYSA-N 511.966 5.250 5 1 KKBF COc1cc(O)c2c(c1)[C@@H](O)[C@@H](c1cc(OC)cc3oc4cc(C)cc(O)c4c(=O)c13)OC(=O)c1c(O)cc(C)cc1O2 2356807757 YCCSGAVEZMMPHC-GRKNLSHJSA-N 586.549 5.434 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4154256 ZLUHBTMIHOPHHQ-RSXGOPAZSA-N 589.523 5.318 5 1 KKBF CN(CCCNC(=O)c1cccc2cc3cc(N(C)C)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(N(C)C)ccc3nc12 26404085 CKEVWRDIIOVUTQ-UHFFFAOYSA-N 641.820 6.093 5 1 KKBF CC1=CC=CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 40164408 HBHHQQIZEXNSHZ-VQJHRZEGSA-N 550.871 11.209 5 1 KKBF endogenous,in-man CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)C1 82148555 JKCCNFZDFDEIIZ-ZWKOTPCHSA-N 527.547 6.333 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1 103253451 BITRDQCOADOTMN-UHFFFAOYSA-N 508.542 5.233 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105119397 UWDUUOASRMAWPU-UHFFFAOYSA-N 621.138 6.460 5 1 KKBF O[C@H](c1ccccc1)C1(c2ccccc2)C23c4c5c6c7c8c9c(c%10c%11c2c2c4c4c%12c5c5c6c6c8c8c%13c9c9c%10c%10c%11c%11c2c2c4c4c%12c%12c5c5c6c8c6c8c%13c9c9c%10c%10c%11c2c2c4c4c%12c5c6c5c8c9c%10c2c45)C731 169715616 JEAJMENCPWVAGK-IWPTZNFTSA-N 916.909 18.979 5 1 KKBF CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C\C=C(C)/C=C/C2=C(C)C[C@@H](O)[C@H](O)C2(C)C)C(C)(C)C[C@H](OS(=O)(=O)O)C1 255211244 FXILFHWSQWCPCS-NPBFVSQUSA-N 664.949 9.345 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C)CO 255224235 KWCKOZSJPUPNQQ-NERMHUSKSA-N 584.885 9.376 5 1 KKBF C[N@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 261111448 IDKSCGSLZJPHGN-GHZPUDFRSA-N 614.874 8.001 5 1 KKBF C1=C[C@@H]([N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@@H]4[C@@H](C[C@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@@+]7([C@H]8C=CCCC8)CC8=CCO[C@@H]6[C@H]([C@@H]8C[C@H]47)[C@@H]25)C3)CCC1 299809783 WKNHOABWGWDQEH-QPJXHZKESA-N 747.040 7.514 5 1 KKBF CC[N+](CC)(CC)c1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4 299818585 WXYXOLOYHINIBZ-BMXFPGNKSA-O 797.963 6.121 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299836103 GHSSJMKACCISJD-HHHXNRCGSA-N 632.666 6.723 5 1 KKBF O=[N+]([O-])c1cc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc2cc1Cl 586944002 DPLCHDMNFFEGMZ-UHFFFAOYSA-N 569.426 6.716 5 1 KKBF O=C1c2ccccc2-c2cc(C[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3C(=O)Oc4ccccc4C3=O)nc3cccc1c23 587105325 YMOPTTNADKCONU-RNAHPLFWSA-N 540.531 6.099 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)c1nc2cccc([N+](=O)[O-])c2[nH]1)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257323 GRZVYPHWOLBFKE-TXRMRCDXSA-N 822.950 5.461 5 1 KKBF COC(=O)c1ccccc1[C@@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587544102 LNQMGGNKHUVZHG-UFHPHHKVSA-N 531.904 5.646 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576578 OZDCGAJVWITOBI-SHQCIBLASA-N 513.458 5.582 5 1 KKBF O=C(O)CC[C@]1(c2ccc3ccc4cccc5ccc2c3c45)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602286 HPNLJFRKTHBWME-LXANVCGNSA-N 514.533 7.012 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(O)ccc1O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 587943539 HHERVUBZFQBTGB-KCUDOJQNSA-N 699.746 11.090 5 1 KKBF CC(=O)CSc1nc(SC[C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)nc2c1sc1nc3ccccc3n12 961775037 IAINDNPBRVIMQZ-MGBGTMOVSA-N 660.891 7.332 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2nc(-c3ccc([N+](=O)[O-])cc3)no2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962701362 AKOXUGKORBLCHW-CDZUIXILSA-N 680.668 5.851 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@]2(c3ccccc3CC[C@H]2c2cc(Cl)c([N+](=O)[O-])cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963043290 UKWNMLJDOJZQLO-WCOHRZCHSA-N 725.119 8.900 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c4c5nc(cc6[nH]c(cc1n2)c(C)c6CC)C(C)=C5[C@]1(N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@H]3C 963670373 ZLBMIUCZBTVIRJ-XARYGBIYSA-N 903.049 7.905 5 1 KKBF CC(C)[C@H](NC(=O)c1c2ccccc2nc2ccccc12)C(=O)NCCCCCCCCNC(=O)[C@@H](NC(=O)c1c2ccccc2nc2ccccc12)C(C)C 1857641434 SRTGQADWKPOIAH-COCZKOEFSA-N 752.960 7.871 5 1 KKBF CC(C=CC=C(C)[C@@H]1C=C2C(C)(C)CCC[C@]2(C)O1)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356759914 KCYOZNARADAZIZ-HQANLXDBSA-N 584.885 9.999 5 1 KKBF CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 66138419 SFQFJCCFGVGOGC-XEVVZDEMSA-N 555.631 5.956 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2ccccc2)cc1OCc1ccccc1 2484307 SISGTPGBUCZIGR-UHFFFAOYSA-N 579.565 6.163 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4274217 NUZKGVQTACEPHV-PKTZIBPZSA-N 526.848 6.928 5 1 KKBF CC(C)OCc1ccc2c(c1)c1c3c(c4c5cc(COC(C)C)ccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3 28819565 RUKLNRDHXJTBOD-NRFANRHFSA-N 525.649 5.618 5 1 KKBF Nc1ccc2cc3cc(NCc4cccc(CNc5ccc6cc7ccc(N)cc7nc6c5)n4)ccc3nc2c1 66112408 PLGDARWNGOWQHI-UHFFFAOYSA-N 521.628 6.873 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1 70454245 WEJIOGMJJWSQFC-XFRDUDRHSA-N 568.886 10.788 5 1 KKBF biogenic,in-vitro O=C(N[C@H](Cc1ccccc1)C(=O)OCCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 82080986 WRRVSFDSLBQOBV-HSZRJFAPSA-N 507.612 5.573 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)NCc3cn(CCCCn4c5ccccc5c5ccc6c(C=O)c[nH]c6c54)nn3)cccc12 82154268 UYNMXOMNXOKZHO-UHFFFAOYSA-N 619.751 5.858 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCCc2ccccc2OC)nc1-c1cccc([N+](=O)[O-])c1 82214923 HJHNBELNOSIGHF-UHFFFAOYSA-N 511.582 5.377 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 100884830 NUQASTRTTSQPAJ-YPAVVWTQSA-N 620.706 6.388 5 1 KKBF COc1ccc(-c2noc(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C(=O)NCC2CCCCC2)cc1OCc1ccccc1 104322556 KXUURCKBHYMWGL-UHFFFAOYSA-N 576.049 7.468 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3ncc(-c4ccccc4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105198663 ZGUUQXAQBOCRCZ-UHFFFAOYSA-N 553.644 6.538 5 1 KKBF O=C1[C@H]2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(Cc2ccc(N3C(=O)[C@@H]4[C@@H](ON(c5ccccc5)[C@H]4c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 150611667 UUIGNRLGAJEAOJ-DKMNSCKQSA-N 842.821 7.196 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1c(OC)c2cc(Br)ccc2c2ccc(Br)cc12 169337798 NSRXAZJFDWATNC-HSZRJFAPSA-N 537.336 7.462 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 169636631 WEELHWARVOLEJX-HXIXORRGSA-N 717.044 9.957 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 238740024 BOMMYOXQLFDQOE-OSZWMQRESA-N 556.875 10.381 5 1 KKBF COc1ccccc1NS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[nH]c2c1 586948028 CXRLZFMLDAUOFV-UHFFFAOYSA-N 593.643 5.057 5 1 KKBF CCCCNS(=O)(=O)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1 587039482 YAGZVJHHMRYJJD-UHFFFAOYSA-N 539.664 5.977 5 1 KKBF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587141564 TXHASABHNZECIJ-HNNXBMFYSA-N 519.780 5.092 5 1 KKBF O=C(N[C@@H](c1ccccc1)c1nc2c3ccccc3c3ccccc3c2[nH]1)OCC1c2ccccc2-c2ccccc21 587224384 SBLSCEVAJJQAPJ-XIFFEERXSA-N 545.642 8.497 5 1 KKBF Nc1c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc2ccccc12 587254252 XSANDCOOMABGDC-UHFFFAOYSA-N 513.509 6.247 5 1 KKBF O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCc2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c([N+](=O)[O-])c1 587265441 DYLRSKIQHPJQSH-UHFFFAOYSA-N 639.506 5.138 5 1 KKBF Cc1c(O[C@H](C)[C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc2c1oc(=O)c1ccccc12 587357355 NAICGGLBISWJIN-XILDFHSQSA-N 524.544 6.684 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(Sc3ccccn3)c([N+](=O)[O-])c2)(c2ccccn2)[C@H]1c1ccc(F)cc1 587370662 AKRBFURZIBESBM-SMCANUKXSA-N 565.582 6.683 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 587615180 WTPRBXNBPOYIBM-OZXSUGGESA-N 505.935 6.808 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)C)c(Cc3ccc(Cl)cc3)c2c1 587617684 IKRZKFFJDQDJSF-UHFFFAOYSA-N 514.003 6.253 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Cl)c1C 587699111 RORFCZPMIMZRFW-WIUDPPPLSA-N 523.790 5.335 5 1 KKBF COc1ccc(-c2ccc([C@@H]3c4cc(C(C)=O)ccc4C[C@@H](C(=O)O)N3C(=O)OC(C)(C)C)o2)c([N+](=O)[O-])c1 962631799 TZDQVETUYDWCGW-DHLKQENFSA-N 536.537 5.402 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)N1 963186928 LOJZFTYNYIQACW-IIBYNOLFSA-N 560.834 6.766 5 1 KKBF COc1ccc(-c2c[nH]nc2[C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227588 CVWVIIGYFTXQDP-QCENPCRXSA-N 677.626 5.957 5 1 KKBF COCOc1cccc([C@@]2(c3cccnc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230360 XSIHLPIHEHMDGG-SCAVLVJOSA-N 718.675 6.139 5 1 KKBF COc1ccc2c(c1OC)[C@@]1(c3cccc4c3N(CCC4)C(=O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963797661 ZTPITJOORRSILA-IMFBIXIZSA-N 699.720 5.152 5 1 KKBF CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 29224474 QFUHLPOACLCLKG-UHFFFAOYSA-O 633.489 8.315 5 1 KKBF C[C@@](O)(CSc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)no1 73315016 JGUJZFVSEUNJSR-QGZVFWFLSA-N 504.284 5.426 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 211323365 KTFJQBUGIWKFON-APGVRMINSA-N 749.242 5.905 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238743437 KMGDDMOUZDZEKM-FABAQOPFSA-N 636.705 5.492 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N@+](C)(Cc3ccc(Cl)cc3)C2)cc1 254132260 LIZKSKBJHZXOMQ-CNQHMNSZSA-O 608.159 5.269 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c12 586955935 WIGCDXANWAIUHZ-UHFFFAOYSA-N 533.791 5.305 5 1 KKBF Fc1ccccc1-c1nnc(SCc2nc3c4ccccc4c4ccccc4c3[nH]2)n1-c1ccccc1 587152889 GACPWXVFBDTXCL-UHFFFAOYSA-N 501.590 7.548 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OCc2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 587549294 ZGNQCIOUUSYTSO-SHQCIBLASA-N 538.339 6.889 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587608583 LSLWBJHXNKLVGN-RWESQFFUSA-N 716.654 7.616 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccccc3Br)c2c1 587617873 LNVHJTJVMYWVOA-UHFFFAOYSA-N 578.444 6.982 5 1 KKBF CCOC(=O)CCCCCc1c(-c2cccc(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618088 NLJCNCZPLWXRML-UHFFFAOYSA-N 600.093 6.872 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccn3)c(-c3ccc(Cl)cc3)c2c1 587618865 XQQIXGIBYULRQI-UHFFFAOYSA-N 534.981 6.268 5 1 KKBF Cn1cc([C@H](C(=O)O)c2c(-c3ccc(C4CCCCC4)cc3)[nH]c3cccc([N+](=O)[O-])c23)c2ccccc21 587647642 LDYLKNPOHKUXDW-MHZLTWQESA-N 507.590 7.499 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)n3cc([N+](=O)[O-])cn3)c(=O)c3ccccc23)c(O)c1 587663482 HGMITGWSDOFBSG-IBGZPJMESA-N 532.601 5.182 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c2)N1 587693197 IWOOVHKQQZEROQ-DAOPMYJZSA-N 540.216 7.006 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587742909 BPACBRNXBXAYDJ-LFPIHBKWSA-N 529.362 5.486 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@@H]2Cc2c(F)cccc2Cl)N1 962923812 GIJAUEOSOFKTIA-FUJBFKHSSA-N 646.031 5.316 5 1 KKBF COc1ccc2c(c1)[C@@](c1ccc(F)cc1)(c1oc3ccc([N+](=O)[O-])cc3c1C)N(Cc1ccc(F)cc1)CC2 963300723 HOFDNSWMEBQWIC-YTTGMZPUSA-N 540.566 7.286 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)N1C(C)=O 963328506 GZURMBHIWIRQIK-WQDXIGEJSA-N 786.841 6.216 5 1 KKBF Brc1ccc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1 1772598438 HLSIXGGPSHGWHZ-UHFFFAOYSA-N 774.520 11.639 5 1 KKBF O=C(c1ccc(-c2ccccc2)cc1)c1[nH]c2cc(Cl)ccc2c1Nc1nc(N2CCOCC2)ncc1[N+](=O)[O-] 1772657680 ANIYDSQFTJXIJX-UHFFFAOYSA-N 554.994 5.998 5 1 KKBF COc1ccccc1CNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211712 WFMRWEDEMUYZEG-GGAORHGYSA-N 500.338 5.318 5 1 KKBF CCO[C@@]1(c2ccc(OC)cc2)Oc2c(Cl)c(OC)cc(OC)c2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654270 CSFRTUCDLGCBRB-WUFINQPMSA-N 636.510 6.815 5 1 KKBF O=c1ccc2cnc3ccc(-c4cccc5c4Sc4ccccc4S5)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 72148894 JZFAHOPNLLCUIN-UHFFFAOYSA-N 638.740 8.250 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 85843742 SVQBXFMDOMCWNO-LKODMPHYSA-N 600.884 8.729 5 1 KKBF in-man COc1cc2nc(NCC(C)(C)CNC(=O)c3cccc(C)c3[N+](=O)[O-])nc(NCc3ccccc3)c2cc1OC 105139160 FNVMFZQANQSPPL-UHFFFAOYSA-N 558.639 5.344 5 1 KKBF COc1ccccc1CNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2cccc([N+](=O)[O-])c2)n1 105191284 YEUBDGRNZBHAKU-UHFFFAOYSA-N 564.454 7.770 5 1 KKBF CSCC[C@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C(=O)NCCC(c1ccccc1)c1ccccc1 105224789 KJQHAXGMTLRZBA-SANMLTNESA-N 546.718 6.590 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165311487 INGVYUGKKHWQHN-UHFFFAOYSA-N 863.865 8.093 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CO)CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4Cl)c3)CC2)=C(c2ccc(Cl)cc2)C1 165349573 UJZPKKWKRHVMLG-UHFFFAOYSA-N 892.903 8.800 5 1 KKBF O=C1c2ccccc2[C@@](O[C@H]2CCC[C@@H](O)CCC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 169699787 PLMKMNORAQBERX-QEMZJVQQSA-N 521.013 6.206 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255208603 DYUUPIKEWLHQGQ-HJMAPWCOSA-N 584.885 9.615 5 1 KKBF CC(C)[C@@H]1CC[C@]2(C(=O)N3CC[N+](C)(C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 299885638 VUDRZCHAIYUHDN-BYRIPPSCSA-N 553.896 7.212 5 1 KKBF COc1cc(/C=C\c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)ccc1Br 586978085 WNZSTCXNRRCLRV-OQFOIZHKSA-N 583.394 6.786 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351747 JKHOGLYVURAKCC-JFMFZUJVSA-N 748.671 7.337 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(-c3ccncc3)c2c1 587621204 QIVWBBOLBREMLJ-UHFFFAOYSA-N 518.526 5.754 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1 587959374 LTMFWFAJTNUADO-XSCOUVMYSA-N 504.722 9.514 5 1 KKBF CCOC(=O)c1cccc([C@]2(c3ccc([N+](=O)[O-])cc3)c3ncccc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 962478599 XAIRAWDSMGOJPI-FXBDCZLJSA-N 669.690 6.719 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(c3ccccc3CC[C@H]2c2ccc([N+](=O)[O-])c(F)c2)N1C(=O)c1ccc(Cl)cc1 963014331 KJRZCXLXUSOBLY-MQHRBSSMSA-N 610.041 6.994 5 1 KKBF CCOc1c(Cl)ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1F 963228466 RXQSRUSBWJGOJN-LBNVMWSVSA-N 678.025 6.750 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3c4cc(O)ccc4C[C@@H](C(=O)OC)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2[N+](=O)[O-])cc1 963379344 HJPXMNXKUDYFPM-YBZKQSBQSA-N 700.700 7.318 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857554592 QWRNRWKWDONTIL-NZXXESNDSA-N 635.084 5.231 5 1 KKBF NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 15937450 HIQMNMRXTQJKQQ-OAQYLSRUSA-N 517.424 5.229 5 3 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCCN(C)c1ccccc1 4080351 CMAKUYHNLUXEDS-KAYWLYCHSA-N 526.634 5.269 5 1 KKBF O=C(NCCc1ccc(F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4207515 BMTGQHFGCNGETA-JTHBVZDNSA-N 502.329 5.491 5 1 KKBF CSc1ccc(OC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 27752763 TXUSMUFYBFYEOX-DHSFWIDPSA-N 502.589 5.411 5 1 KKBF CC(C)(C)OC(=O)NCc1ccc(Nc2nnc(-c3ccc(OCC(=O)NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c([N+](=O)[O-])c3)o2)cc1 49710162 SQQXERXHFAKOCV-UHFFFAOYSA-N 710.588 7.146 5 1 KKBF CC[N+]1(CCCOC(=O)[C@H]2[C@H](c3ccccc3)[C@H](C(=O)OCCC[N+]3(CC)CCCCC3)[C@H]2c2ccccc2)CCCCC1 100375809 FXOXTULDVBQKNV-VKAPFSNZSA-N 604.876 6.708 5 1 KKBF in-man O=C(/C=C/c1ccccc1[N+](=O)[O-])N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@H]1c1cc2ccccc2nc1Cl 103215694 FJYCRLACDSBROO-XZXPPUMWSA-N 529.896 5.637 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4ccccc4OC)nc3-c3cccc([N+](=O)[O-])c3)s2)cc1 105191406 SSOWOAGYBYNJTC-UHFFFAOYSA-N 539.617 6.514 5 1 KKBF C[N+](C)(CCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 169318984 NLUWAOPPIWQZRL-UHFFFAOYSA-N 640.231 8.252 5 1 KKBF CCCCCCN(CCCCCC)C[C@@H](O)c1cc2ccc(Br)cc2c2cc(Br)ccc12 169339359 WZFASNWQAVLOFT-MUUNZHRXSA-N 563.418 9.014 5 1 KKBF CCCCCCO[C@H](C)C1=C(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C)c6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 169373336 DNQDLLNSRPXITK-ICBNBMSNSA-N 708.900 8.704 5 1 KKBF CCC1=NC(COCC(F)(F)F)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(N)=O 169716179 NFZNWSQRGYZNCQ-LQJZCPKCSA-N 705.778 6.066 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@@H]3[C@@H]4[C@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 254050993 KUDVXUBNZGTBHL-DIRBZBKPSA-N 718.799 5.641 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 257685810 YMNKXGQZDVGTFM-UINMNIBISA-N 600.884 8.970 5 1 KKBF endogenous,in-man C/C=C/C[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@@H]3[C@@H](C[C@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@+]6(C/C=C/C)CC7=CCO[C@@H]5[C@H]([C@@H]7C[C@H]36)[C@@H]14)C2 299810181 MFAVIEVPUXJCNM-IHHPYZKVSA-N 694.964 6.448 5 1 KKBF CCN(CC)CCC[C@@H](C)Nc1cc(Cl)cc2nc3c4ccccc4n(CCN4CCCC4)c3cc12 299871370 YHAYHZIXMISXOG-JOCHJYFZSA-N 506.138 7.014 5 1 KKBF COC(=O)c1cc2nc([C@H](NC(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C)[nH]c2c(F)c1Nc1ccccc1 587055862 QSIXDVDNEUVRGC-OAQYLSRUSA-N 539.951 5.921 5 1 KKBF N[C@H](Cc1ccc(I)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587185215 ZKSDNLTUESEEID-JOCHJYFZSA-N 617.399 5.692 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587200093 BPZSURAURGZJRA-KDXMTYKHSA-N 808.888 9.462 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C3C(=O)CC(C)(C)CC3=O)c2c1 587621250 QZIGBLNUBRFEPA-UHFFFAOYSA-N 579.606 5.733 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(Cl)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587661692 AXVXHRGIRLTVDQ-UHFFFAOYSA-N 521.017 6.727 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587716927 WMRBIVOXLJDUMX-ZAMGYDSWSA-N 555.391 7.431 5 1 KKBF COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587930836 PYSMYNHDHXPDSU-JIYROHSKSA-N 532.552 6.299 5 1 KKBF COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)cc1COc1ccc([N+](=O)[O-])c(C)c1 963008451 CCURKANRWDJPIN-NYDCQLBNSA-N 626.065 6.867 5 1 KKBF CC1(C)CC2=C([C@H](c3ccc([N+](=O)[O-])cc3)c3c(O)nc(S)nc3N2)[C@]2(C1)N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12 963185030 JZFUYBKPPHPSJU-YONYVYDISA-N 648.063 6.177 5 1 KKBF CCOC(=O)CCC[C@@]1(c2ccc(C)c(C)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215908 NVBINPNRLHHDTL-NXVGIJDASA-N 723.735 7.063 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(F)cc2)(C2CCN(C(=O)C(F)(F)F)CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217178 OWFBFOGBJBKYGB-WLFXDIPCSA-N 778.668 6.653 5 1 KKBF CCCC[C@@H](O)[C@@H](CCCC)C(=O)OC[C@H]1O[C@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356613396 KKWZESFEZDVYEI-MTNCLDOWSA-N 901.323 12.699 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]2C(=O)NCc2ccccc2Br)cc1 4044061 AERQLKGCBJYAOL-ISKFKSNPSA-N 557.832 5.485 5 1 KKBF CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c([N+](=O)[O-])cc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C 27547802 GRTOURSVHGCCJW-DQBJLQAUSA-N 635.795 5.750 5 1 KKBF COc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1 44052609 CZNHMFIHXQYROI-UHFFFAOYSA-N 582.660 8.024 5 1 KKBF CO[C@H]1[C@@H](N(C)C(=O)C2CCCCC2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 101250013 BAQFZMFDZMQJAM-PZFYLCKJSA-N 576.697 6.173 5 1 KKBF COC(=O)[C@@]1(O)C[C@@H]2O[C@]1(C)n1c3ccc(CSCCN(C)C)cc3c3c4c(c5c6cc(CSCCN(C)C)ccc6n2c5c31)C(=O)NC4 150569795 PXLLDBDHYSZSQP-DNWFZGDISA-N 701.915 5.245 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165316758 LKJYIFUOZOLGNE-UHFFFAOYSA-N 871.432 9.156 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(c(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c3C)c3c4nc(cc5[nH]c(cc1n2)c(C)c5CC)C(C)=C4C(=O)[C@H]3C(=O)OC 238759839 VZGHIJFMGLBKDD-SGVUMFAPSA-N 869.204 13.242 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@@H](OC(=O)/C=C/c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(C)(C)O2 299819069 ADAJDICKXIYCIB-XVHRHKNLSA-N 666.730 7.342 5 1 KKBF CCOc1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2-c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)cc1 586948472 JDHJMMWLOPQDRB-UHFFFAOYSA-N 532.962 5.008 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3c2)cc1 587037608 KOWDKDVQLNPQSO-UHFFFAOYSA-N 589.680 6.708 5 1 KKBF O=C(C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587205179 ZDEDMXFPKPPDBI-YTTGMZPUSA-N 683.673 6.946 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587263640 NAYHKSZTHSBSCY-CQSZACIVSA-N 578.525 5.642 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328283 JBFQCUATGDIDNW-VPUSJEBWSA-N 504.901 5.978 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc([N+](=O)[O-])c1O 587329713 AJGGOVIYFUGJNN-MVSFAKPFSA-N 543.547 6.045 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Br)ccc3O)c(-c3ccccc3)c2c1 587617447 GEMUNUUMLKBMLH-UHFFFAOYSA-N 594.443 6.688 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3cccc([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587664091 WSEPMOAVNASNIX-UHFFFAOYSA-N 544.608 5.803 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587716932 WMRBIVOXLJDUMX-ZLOXQWCVSA-N 555.391 7.431 5 1 KKBF CCOC(=O)c1ccccc1[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccsc2CCN1Cc1cccn1C 962373586 NJOMJRSAXDWKCJ-NDEPHWFRSA-N 501.608 5.522 5 1 KKBF COc1cc([C@@H]2c3ccncc3C[C@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])cc1OCC(F)F 962398410 NHMKXNBAPUHTLW-JOMNFKBKSA-N 631.588 5.992 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@H]2Cc2c(F)cccc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076613 HPXQGDSHUGLNIY-BIOQZEJBSA-N 946.281 9.176 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cc([N+](=O)[O-])ccc2SCc2ccco2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963088461 FKNRWYJFIFYKDD-KLESUSOLSA-N 652.772 8.873 5 1 KKBF O=C(O)c1ccccc1NC1=C(Cl)[C@@]2(C[C@H](c3ccccc3)C1)c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239318 PRRFEXFFQAFDMQ-HJOYJYHTSA-N 817.207 8.503 5 1 KKBF CC(=O)[C@]1(OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3C[C@@H](OC(=O)c3ccc(O)cc3)[C@]12C 1772605495 JNMVYQKFZPKYJY-BVUOGKGZSA-N 850.874 6.746 5 1 KKBF COc1ccc2cc3cccc(O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O[C@@H]5CC[C@@]6(C)C(=CCC7=C6CC[C@@]6(C)[C@@H]([C@@H](C)CCC[C@@H](C)C(=O)O)CC[C@]76C)C5(C)C)O[C@@H]4CO)c3cc2c1OC 2356642420 GREYSGACWOEHJO-SWERHTHXSA-N 855.122 9.778 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC(C)=C(C)CO)C1(C)C 2356706981 XTGXOIOSCAYUME-SGXOTAKGSA-N 881.292 11.642 5 1 KKBF CCCCCc1cccc2cc3ccc(CC[C@@H]4CC[C@]5(C4)C[C@]4(C)[C@H](C[C@@H]5O)[C@H](O)C[C@@H]5[C@@H]6CC[C@@H]7[C@H](CN8C[C@H](C)CC[C@@H]8[C@]7(C)O)[C@@H]6C[C@@H]54)cc3cc12 2356815767 CUYJQXXUDSNPSM-ZPBFSKMQSA-N 760.160 10.746 5 1 KKBF CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1 26649019 JEZMYAZTGNMODX-YTTGMZPUSA-N 621.782 5.684 5 1 KKBF CCN(CC)CCN1C(=O)c2cc(OC)cc3c2c1cc1cc(OC)c(OCc2ccccc2)c(OC)c13 27107677 ONGRVKJEDRBQSJ-UHFFFAOYSA-N 514.622 5.900 5 1 KKBF Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1[N+](=O)[O-] 53230894 STVHXOGWUWAAPP-UHFFFAOYSA-N 503.265 6.326 5 1 KKBF CC(C)c1c(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(C(C)C)c(O)c8c(c1O)c2c(c34)c(c65)c78 85600855 WAIJMOIIKRHTRZ-UHFFFAOYSA-N 592.556 6.122 5 1 KKBF O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1 96283785 PPMYIELVJFYZKP-XMMPIXPASA-N 558.978 5.689 5 1 KKBF O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(CNC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)cc1 104955830 BSHFXQSDQVHHHD-UHFFFAOYSA-N 555.660 5.043 5 1 KKBF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N[C@H]3C[C@H]4C[C@@H]([C@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)C1 105163341 JXAKPCIRWVPQKJ-XMZZLDLRSA-N 505.663 6.185 5 1 KKBF COc1cc([C@H]2CC(c3ccc(OCc4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)=NN2C(C)=O)ccc1Oc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 150580257 PHTNJCXQBYHDDW-UUWRZZSWSA-N 744.725 5.860 5 1 KKBF CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)NCC[N+](C)(C)CCCS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 254209923 ZDWOBDFRKWTVOJ-DEPARYTISA-O 680.029 7.190 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C 255250550 OAIJSZIZWZSQBC-YWYPFKNKSA-N 536.888 12.938 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 257457494 JRHJXXLCNATYLS-ILLBHUHPSA-N 584.885 9.615 5 1 KKBF endogenous,in-man COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(C)ccc3O)c(C(=O)c3ccc(Cl)cc3)c2c1 587618829 WLFNQDCZFKHTLU-UHFFFAOYSA-N 592.029 6.451 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc([N+](=O)[O-])c3)c(-c3nc4ccccc4[nH]3)c2c1 587620353 BFIOPKVBGUKLGQ-UHFFFAOYSA-N 584.570 6.004 5 1 KKBF C[C@H](Oc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1Cl)C(=O)O 963227552 COEIGQPQMWGQDD-GIRFUXSRSA-N 704.044 6.064 5 1 KKBF O=C(Nc1ccc(-c2ccc(C(=O)Nc3ccc(C(=O)O)c4ccccc34)cc2)cc1)c1ccc([N+](=O)[O-])cc1 1772632026 LZHHABGKCSZVBE-UHFFFAOYSA-N 531.524 6.618 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]1C(=O)c1ccc([N+](=O)[O-])cc1 1857554595 QWRNRWKWDONTIL-WRAKSMGQSA-N 635.084 5.231 5 1 KKBF O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2c(C(c3ccccc3O)c3[nH]c4ccccc4c3CCNS(=O)(=O)c3cccc([N+](=O)[O-])c3)[nH]c3ccccc23)c1 1857758186 DYDWVUXBLAGEPI-UHFFFAOYSA-N 794.868 6.393 5 1 KKBF CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5[C@@H](C)O)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 29127999 NLIWCEMITITMOJ-HXUWFJFHSA-N 582.701 6.618 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCC=C2CCCCCCCCCCCCCC2)CCOCC1 29133899 RWSCNTIOWDXACS-UHFFFAOYSA-O 502.697 7.169 5 1 KKBF COC(=O)c1cc2cc(C(c3c(C)n(C)c4ccccc34)c3c(C)n(C)c4ccccc34)c3ccccc3c2oc1=O 64527589 WBTBCSZRRILPDT-UHFFFAOYSA-N 554.646 7.513 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2-c2nc3ccccc3s2)cc1 82174802 PXYNFWPZRFWKBS-UHFFFAOYSA-N 507.497 6.959 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)CC/C=C(\C)CCC=C(C)C 95635919 ATCICVFRSJQYDV-NMDVFZMRSA-N 538.904 13.162 5 1 KKBF in-vitro COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCC2CCCCC2)cc1OCc1ccccc1 104321774 NLLSCWPSYHFYBO-UHFFFAOYSA-N 585.613 6.543 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C=C/C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 150538941 IRVMXKHJIWNHKQ-RIMGYOTESA-N 945.116 7.080 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)OC[C@@H](CO)O[P@@](=O)(O)OCC[N+](C)(C)C)C(C)(C)CCC1 150560166 OZLNOBKEGCDRIM-TUQLLQEQSA-O 672.864 8.267 5 1 KKBF CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)ncnc4c3)CC2)C1 150562537 ARWJIYMQTWOIHU-DIPNUNPCSA-N 911.595 9.073 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(OC(F)(F)F)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 163728010 UTOIEDAZRWJYKO-UHFFFAOYSA-N 618.424 8.660 5 1 KKBF C[C@]12C[N+](C)(C)C[C@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@H]5[C@@]35C=%23C[C@@]%215[C@]%1914)[C@@H](C%17=C8[C@@]1(C[N+](C)(C)C[C@@]%16%131)[C@H]96)[C@@H]72 169306092 ZFZBKFKWFKDQHN-YGZRDCORSA-N 865.007 11.558 5 1 KKBF CN(C)c1ccc2c(-c3ccc(C(=O)N[C@H](CCCCNC(=O)CCCc4ccc5c(c4)C(C)(C)[C@]4(C=Nc6c(ccc7ccccc67)O4)N5C)C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1 169345395 AWIFMEVOKWYXAA-QSEMXBKMSA-O 956.133 8.865 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 169723601 AQCMTVYSASRARO-QDBILSJXSA-N 508.615 5.756 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3C2)cc1OC 253683461 BLZOWHPWNDULPJ-QMXFIIDDSA-N 791.083 8.672 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 253740193 UNNYHGFSXOIDCD-CTNOSIHFSA-O 786.899 5.577 5 1 KKBF CC[N@+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N@@+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1 473113173 HTSMDVRAOTZYSQ-KBRGEABDSA-N 726.919 7.263 5 1 KKBF COC(=O)CCC1=C(C)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(CCC(=O)OC)=C4C)C(CCC(=O)OC)=C3C)C(CCC(=O)OC)=C1C 504242601 XTJFWXWONRQZQT-UHFFFAOYSA-N 708.812 6.433 5 1 KKBF biogenic O=C(O)c1cc2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586892318 WNLOQOMUFKIRBF-GPNASLBKSA-N 514.537 6.216 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccccc3CS(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586922536 VWALFKLHWOSUTO-UHFFFAOYSA-N 602.624 6.486 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 586996355 KYAIZFVJFHYQOO-CQSZACIVSA-N 554.239 5.675 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587055475 KHTVQVUPOJHDFS-RPBOFIJWSA-N 555.849 7.703 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3ccc(I)c(I)c3)[nH]c12 587178495 DJSKBSFNYSTHHI-UHFFFAOYSA-N 569.922 5.110 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587579106 YQEVATRELPRDFT-STLKKDIWSA-N 565.534 5.456 5 1 KKBF O=C(O)CCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@]1(Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1)c1cc(OCCCC(=O)O)ccc1-4 587599134 VZGMZOZPSOTYPT-MAVZNXLXSA-N 798.800 9.283 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(N3C(=O)c4ccccc4N/C3=C\Cl)c2c1 587617105 AHLIWSRHCJLMDD-LPYMAVHISA-N 553.984 5.304 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(Cn4cc([N+](=O)[O-])cn4)c3)c(=O)c3ccccc23)c(O)c1 587663762 PMTVHXZGHFYHIU-UHFFFAOYSA-N 594.672 6.017 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587710776 DYHHGGOPELIQHQ-VERVWZFWSA-N 541.364 7.290 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cc(C)ccc1[N+](=O)[O-] 587743831 BWFUMZYKTPOZET-SGANQWHYSA-N 515.379 6.016 5 1 KKBF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1cccc([N+](=O)[O-])c1 587748847 WUIJZJMRYFARBN-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1 587751445 MKNYTJVYVXCNFV-LFPIHBKWSA-N 501.352 5.708 5 1 KKBF CCCOc1cccc(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587778787 PQQLQNKXNOLABD-UHFFFAOYSA-N 520.541 6.225 5 1 KKBF CC1(C)CC[C@]2(C(=O)NCc3cn(Cc4cccc([N+](=O)[O-])c4)nn3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 653739273 PRLJJTDOFBUHCT-FQBGPNSXSA-N 687.926 6.986 5 1 KKBF O=C(Nc1ccccc1)N1CCCn2c(SC[C@]3(c4ccc([N+](=O)[O-])cc4)c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)nnc21 962628732 BFZHHAHPNBIZTP-OCZFFWILSA-N 672.815 6.411 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cccc(Cl)c2)(c2ccc(Br)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214673 LUZBQTMUMDWRJK-AJCPBJRWSA-N 817.020 8.900 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Br)cc2)(c2cc3c(cc2Br)OCCO3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226648 OYEPWUSEEITIFA-XSEQESSCSA-N 873.463 8.057 5 1 KKBF CCOC(=O)C1=C(C)N(C[C@@H]2CC[C@@H](Cc3ccc(-c4ccccc4)cc3)O2)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 95567262 QYWVXAUSHZXULJ-TWLDFKIOSA-N 555.631 5.956 5 3 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4075807 WAJGDQOWMHVVCX-NOZRDPDXSA-N 526.420 6.607 5 1 KKBF CCCCCC[C@@H]1C[C@@H]1CCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 15261740 JMNXFZCXVGEDAC-UODIDJSMSA-O 536.711 5.848 5 1 KKBF COc1cc(OC)c2c(c1Cl)O[C@@](OC)(c1ccc(Cl)cc1)[C@]1(OC)SN(c3ccc([N+](=O)[O-])cc3Cl)N=C21 28654337 FWALVTMOZWLTMR-LOSJGSFVSA-N 612.875 6.679 5 1 KKBF COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)cn3C2CC2)cc1 28868392 CYLPASQBKFXWIH-XMMPIXPASA-N 530.581 5.038 5 1 KKBF C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1 29042725 PKERJUIAPINEEV-UHFFFAOYSA-N 646.960 8.132 5 1 KKBF COc1cc([C@@H]2c3cc4nc5cc(Cl)c(Cl)cc5nc4cc3[C@@H](Nc3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@@H]32)cc(OC)c1O 29207331 CQFPSIVRTAEMHH-GYUPWLFGSA-N 647.471 6.809 5 1 KKBF CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 29401201 FJSQSYFVZJVZQW-GOTSBHOMSA-N 502.567 5.922 5 1 KKBF CCCCC/C=C\C/C=C\CCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85590368 GCAMFMBVIXVYSA-VIVKCUGUSA-O 881.338 15.502 5 1 KKBF endogenous,in-man COc1cc2c3c(c(-c4c5c6c(cc(OC)c(OC)c6c6ccccc46)CCN5)c4ccccc4c3c1OC)NCC2 85977082 VAJJHVOLCGLYEI-UHFFFAOYSA-N 556.662 7.937 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105125739 LRDYLHLCKNVVOD-UHFFFAOYSA-N 605.095 5.790 5 1 KKBF O=S(=O)(O)c1ccc(-c2c3cc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)N=C3)cc1 150574434 QKCVTTJRPQITPW-UHFFFAOYSA-N 935.008 8.496 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1 164106246 RIYISWJLKRALMV-UHFFFAOYSA-N 637.689 7.057 5 1 KKBF CCN(CC)CCOc1cccc2oc3c4c(=O)c5c(O)c(C)c6c(c5c-3nc12)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(\C)C(=O)N4)O6 169292429 NCYSEZCFZIFVEB-TWKWMIGASA-N 900.035 6.670 5 1 KKBF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 169360852 HRGNDIHLYLURNE-CERRFVOPSA-N 587.589 5.141 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3[C@@H](C)O 238769604 FKQWECZBCBPYHR-KLHJMIIUSA-N 594.712 6.558 5 1 KKBF COc1cc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)ccc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 238775181 MHVOXPRBCUSIGG-ACHIHNKUSA-O 683.822 6.636 5 1 KKBF O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@@]13C(=C[C@H]2[C@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]21)c1ccccc1N3c1ccccc1 299845438 GPIYEBISFFJPLG-OXSKNLLGSA-N 653.607 5.032 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4c5cccnc5c5ncccc5c4[nH]3)cccc12 586944393 UWVUFQJBVXOJKC-QHCPKHFHSA-N 553.692 5.027 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587265371 WZTLTJORVPVLDF-CQSZACIVSA-N 520.380 6.010 5 1 KKBF CC(C)CCOc1cc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2cc1Br 587265493 FROQCCSEDDHTNV-UHFFFAOYSA-N 668.542 5.288 5 1 KKBF COc1cc2c3c(c1)O[C@](c1ccc(Br)cc1)(c1oc4cc([N+](=O)[O-])ccc4c1N)[C@@H](C2)C3=O 587417164 JMJMXIGOXAIKBI-BVZFJXPGSA-N 521.323 5.386 5 1 KKBF CCN(CC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587666360 AIVTYIYLZCXPGM-UHFFFAOYSA-N 620.087 5.967 5 1 KKBF COC(=O)c1ccc(-c2ccc([C@H]3N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)o2)cc1 963032924 YAXQKWDRIZRCKT-NYDCQLBNSA-N 569.617 5.970 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C[C@@H]2CCC[C@H]2C(=O)O)(c2cccc(Br)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213277 GTTZYFXLKYNJCN-BTHVIBBVSA-N 786.588 7.366 5 1 KKBF CCCCCC[C@]1(c2cccs2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239348 QCZWSCWOLWJJCR-WJVKJDHCSA-N 671.728 7.745 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1OC(=O)CCCCCCCCCCCCC(C)C 2356718552 YVAXHWBPVRRIEV-MULKCPKSSA-N 831.144 11.400 5 1 KKBF O=C(NCCc1ccccc1F)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4081508 PXEBQLVVQZIQEW-GGAORHGYSA-N 502.329 5.491 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4207961 QWNWNUCGXVUYMM-CKMSVJFGSA-N 527.936 5.374 5 1 KKBF CC(C)=CCc1c(O)c2c(c3c(=O)c4c(oc13)oc1c3c(c(O)cc14)OC(C)(C)C=C3)OC(C)(C)CC2 15206078 YVHWZHNBUWUNCZ-UHFFFAOYSA-N 502.563 6.900 5 1 KKBF biogenic COc1ccc(CN(C)CCCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26489211 SVIYPTJHZNDZSV-UHFFFAOYSA-N 549.671 6.406 5 1 KKBF Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 49841368 BJEWBJITYZDQQD-UHFFFAOYSA-N 644.782 10.488 5 1 KKBF COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(O)c(c1)-c1cc(ccc1OC)C[C@H]3[N+](C)(C)CC2)[N+](C)(C)CC4 85838790 CAKZYCHSLAJXSM-ZWXJPIIXSA-O 652.832 7.032 5 1 KKBF COc1c(OCCCCN2CCCCC2)cc2oc3cc(OCCCCN4CCCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 95591962 JWLBVZNJPNRVAW-UHFFFAOYSA-N 688.950 8.968 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Br 103280242 SAOXPNKDQWHMJJ-UHFFFAOYSA-N 509.544 6.095 5 1 KKBF O=C(NCc1cccc(C(F)(F)F)c1)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105164983 UCLJAIKBYMBMGN-UHFFFAOYSA-N 575.469 6.632 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 257689594 YNNRPBRNWWIQPQ-GIJWJUJKSA-N 600.884 8.970 5 1 KKBF in-vitro O=C(O)c1cc2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586943229 WVEFHFJGBREJNE-UHFFFAOYSA-N 626.466 5.147 5 1 KKBF O=C(O)c1cc2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587042616 ULBXJYATYIYPRG-LEAFIULHSA-N 549.608 5.791 5 1 KKBF O=C(O)c1cc2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587090577 RRNZCJONOZUSCK-QFIPXVFZSA-N 506.795 5.768 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc4ccccc34)c(CN(C)C)c2c1 587620497 DCWZCXTWZUHSAG-UHFFFAOYSA-N 530.606 5.767 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587682340 LKFSDBLLFZOJFN-BFHBOCCVSA-N 794.178 7.067 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccccc3)nc2-c2cccc([N+](=O)[O-])c2)N1 587747658 PCVCRPOXEKGRSQ-ODCWNRFASA-N 507.363 5.973 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1C 653727936 QLCXWGMCCFOVNZ-UHFFFAOYSA-N 579.539 6.310 5 1 KKBF CC(C)=CCC/C(C)=C/C[C@@H]1Cc2c(OCCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc(=O)n(CCCO)c2CC1(C)C 1857541341 YLPVTKSQEHGJNA-DPDHEPCESA-N 629.820 5.710 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C(C)(C)O 2356424497 QEATXFNUGGVKMK-VTPGPZMHSA-N 664.924 7.034 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)CCC1(C)C 2356784628 PJYHZSCGWKQKPK-CLLHQPRTSA-N 568.886 10.835 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@H]4C)c(C)c3[C@@H](C)O 2356817488 DLQZTVOIVBOJQC-KYHQKYGJSA-N 757.032 11.694 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)c([N+](=O)[O-])cc1OC 4080123 SGUSZHYKMIYIBN-LADGPHEKSA-N 579.915 5.572 5 1 KKBF Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1 49757221 XWZBSPTWPWGAEK-UHFFFAOYSA-N 572.260 6.958 5 1 KKBF CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1cccc([N+](=O)[O-])c1 82135487 QENZRIDOHIUMPR-UHFFFAOYSA-N 525.609 5.686 5 1 KKBF COC(C)(C)CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCCC(C)(C)O 85836974 URTRBZLSOOJMOH-QAPWXVJQSA-N 590.977 12.430 5 1 KKBF Cn1c2nc3ccccc3c-2c(NCCCN2C(=O)CCS[C@H]2c2ccc(Cl)cc2)c2ccccc21 103081752 YSNRSOKCLIRSAS-LJAQVGFWSA-N 515.082 6.951 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@@H](c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2)cc1OC 103181037 ZGIYJQVNAGUDPV-AREMUKBSSA-N 611.636 7.568 5 1 KKBF CC(C)=CCC[C@@H](C)C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C[C@H](C)CCC=C(C)C 145377823 VCBGPHCUVKXFAF-QYUYVFKNSA-N 540.920 13.098 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(N(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169296795 ZOVLPPHOOJCHSX-IVJHUDHXSA-N 941.088 6.575 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)C[C@H](O)CC(C)C)[C@@H]3C 299808787 SGQOVVBPYNIZEW-PSCQZYNESA-N 903.218 12.039 5 1 KKBF COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-] 299822141 MYIBTJIYLFPFBX-UHFFFAOYSA-N 593.015 6.717 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@@H]%13[C@@]%114C[N+](C)(C)C[C@@]%104C=9[C@@H]8[C@@H]7C5=C6[C@]23C1 377806638 GIMJQUGFAHIIBH-HYZRCHITSA-N 870.970 12.602 5 1 KKBF C[C@]1(C[C@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587340345 HHLBKAOJRPNOHJ-YCNAUAEOSA-N 581.552 6.149 5 1 KKBF CCOC(=O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617731 JOMAOLVCOYRISK-UHFFFAOYSA-N 564.403 6.036 5 1 KKBF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])c(C)c1 587746064 IWOHYPVTUNALTJ-BZQUYTCOSA-N 515.379 6.016 5 1 KKBF CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](C)(COc1ccc3c(oc(=O)c4ccccc43)c1C)N2C(=O)OC(C)(C)C 962713210 UOMYVYWSBRGYFX-KKLWWLSJSA-N 587.644 6.339 5 1 KKBF CCOC(=O)C[C@]1(C(C)(C)C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216447 BSUBTGVBSXPAGZ-OGVWKLGRSA-N 647.637 5.664 5 1 KKBF CCOC(=O)C[C@]1(CSc2ncnc3sc(-c4ccccc4)cc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218297 RCNVQIMQYSJAQS-QGDVVULKSA-N 847.884 8.082 5 1 KKBF Cc1cccn2c(=O)c([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(N3C[C@H](C)O[C@@H](C)C3)nc12 963220979 JCSICKSBAPNJES-UNCCXVLHSA-N 776.759 5.488 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccc(F)cc3F)c2c1 1857638909 YEXGSACEZRQJIM-SANMLTNESA-N 513.997 5.826 5 1 KKBF CC[C@H](C)c1cc(O)c2c(c1)-c1c3c4c(cc(O)cc4c4c(C)cc(O)c(c14)C2=O)O[B-]1(Oc2cc(O)cc4c2c(c2c5c(c(O)cc(C)c54)C(=O)c4c(O)cc([C@@H](C)CC)cc4-2)O1)O3 2356798056 OUSGEUWQGJBKGP-QCMPJDRCSA-N 867.692 11.278 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCCc1ccccc1F 4204674 ZSBGMFMWLUDLGU-ILBGXUMGSA-N 511.937 5.237 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4208755 XGZSHEWAETVFDP-GMAHTHKFSA-N 563.872 5.284 5 1 KKBF CCOc1cc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OC 4211641 TWQYJOLYRCDZKM-AZGAKELHSA-N 558.418 5.760 5 1 KKBF COc1cc2cc(O)ccc2c2c1[C@]1(CC2=O)C(=O)Oc2cc(O)c3c(c(OC)cc4cc(O)ccc43)c21 13434798 UWWYZNJBKCPSCM-PMERELPUSA-N 508.482 5.072 5 1 KKBF biogenic CCN1CCN([C@H](C(=O)Nc2ccc(NC(=O)/C=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cc2C(=O)c2ccccc2)c2ccccc2)CC1 28638186 AQUIPSLQYBGNRM-IEPIZHBOSA-N 683.765 7.055 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C3CCCCC3)CC2)c(C(=O)c2ccccc2)c1 28638588 OMCKAIMGTICWQC-GVAOBULLSA-N 737.857 8.368 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 29243057 UXOKIKTXYVUMOP-UCPIEDCVSA-N 718.716 6.566 5 1 KKBF CC(=O)[C@]1(OC(=O)/C=C/c2ccccc2[N+](=O)[O-])CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 95564403 ZASDEGMJGYQSFE-UXIWHMGDSA-N 840.923 7.329 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCCN2CCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)CC[C@H]1C 95571849 ZZHCVRAKBDWVAF-OXSKOZMDSA-N 752.437 8.568 5 1 KKBF O=C(NCCCC[C@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)OCCc1ccccn1)OCc1ccccc1 104964977 LATWWEYWYCPKTF-VWLOTQADSA-N 617.684 5.094 5 1 KKBF C[C@H]1[C@@H](Nc2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)C[C@H]2C[C@@H]1C2(C)C 105164544 PORAPSYHUMIKQH-IEYPBZNOSA-N 553.585 6.483 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 145719882 XUVZSAFURDVSTH-JAKNWGAHSA-N 568.886 10.954 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(CCCc6ccccc6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165354365 FIYUCTMCLOZCOG-UHFFFAOYSA-N 966.045 11.108 5 1 KKBF O=[N+]([O-])c1cccc(C([P@@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)[P@@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)c1 169291655 XRCRSLIQUFTAOM-URZIEALYSA-N 728.412 10.763 5 1 KKBF CC1=C[C@@H](OC(=O)CCC(=O)O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@H](OC(=O)CCC(=O)O)CC1(C)C 169356527 LTPLHBXCAPCQEY-UBRXOTNLSA-N 769.032 11.235 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 238773100 QOSQDJPMXJEBDY-XMDPOUCVSA-N 771.059 12.084 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]23O[C@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C1 255252457 OFNSUWBAQRCHAV-QHXYLILGSA-N 584.885 9.759 5 1 KKBF COCCOCCOCC[N@+]1(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@H]5%17)[C@@H]68 299811691 BYEHDDBDJURXQN-ZNWKYUDRSA-N 930.998 14.446 5 1 KKBF COc1cc2c3c(c4ccc(NS(=O)(=O)c5ccccc5)cc4c2cc1OC)CN1CCCC[C@H]1C3 473113870 HRSHFNFGNOBKPJ-FQEVSTJZSA-N 502.636 5.722 5 1 KKBF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1 586933425 RAMYOGRKSKQNFV-UHFFFAOYSA-N 534.597 5.613 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1 586949503 XNPFWULQTBCWDY-UHFFFAOYSA-N 571.331 5.908 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 586995208 CNRQJXHPTQPHHH-OAHLLOKOSA-N 554.239 5.675 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc4ccc(O)cc34)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587032325 HXMHLZOUVURMCQ-UHFFFAOYSA-N 520.522 6.432 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1 587050216 WLDVQKFGGFHOLZ-UHFFFAOYSA-N 508.760 5.197 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cncnc4[nH]3)c-2cc1F 587171819 BPGXACJJTAJZBE-UHFFFAOYSA-N 682.691 6.786 5 1 KKBF COc1cc2c3c(c1)O[C@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1sc(N4CCCCC4)nc1C)[C@@H](C2)C3=O 587453836 ZVGCSCCWZGHPSN-QYBDOPJKSA-N 526.014 5.703 5 1 KKBF CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)c([N+](=O)[O-])c1)(c1c(C)c(C=O)c3ccccn13)CC2=O 587461672 RZIIVVKTGGTZMB-MUUNZHRXSA-N 518.953 6.189 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(OC)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574282 DYWZXFPXZRSPQA-BZKUTMRRSA-N 565.578 7.303 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(-c3ccc(F)cc3)c2c1 587621110 OQFUTVXSOCQRGS-UHFFFAOYSA-N 551.983 7.012 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)c(=O)c3ccccc23)c(O)c1 587663538 KCYYRNXQSQKMAZ-UHFFFAOYSA-N 612.687 6.227 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587845925 OYMWULVITXWVHF-VERVWZFWSA-N 552.263 7.034 5 1 KKBF CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587950797 CSKRIIYOKZFOCS-RUHBRDOYSA-N 526.589 6.891 5 1 KKBF CCOc1ccc(NCC[C@@]2(c3cccc([N+](=O)[O-])c3)c3c(ccc(OC)c3OC)CCN2C(=O)c2ccccc2N)cc1 963147991 YJSIVORYNBQDMN-UUWRZZSWSA-N 596.684 6.037 5 1 KKBF C[C@@H]1O[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H]1OCc1ccc([N+](=O)[O-])cc1 2356862728 HIXIARAILBPEQH-VOVVZRBXSA-N 659.648 6.429 5 1 KKBF CCCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(CC)c6C(=O)C5)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)[C@@H]4C)c(C)c3[C@@H](C)O 2356863569 VGYBPNLGYKXQFA-IQNKFNROSA-N 799.113 12.647 5 1 KKBF COc1ccc(CN(C)CCCc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26488928 QNYLQNICJRJDCO-UHFFFAOYSA-N 535.644 6.015 5 1 KKBF CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4CC(=O)O)C(CCC(=O)O)=C3C 32786335 YDYIPLSPVWGSRD-UHFFFAOYSA-N 698.729 5.876 5 1 KKBF endogenous,in-man O=C(CCC(=O)N1CCCC1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCC(=O)N6CCCC6)cc5)c4[nH]c23)cc1 95536768 RCKRFZLNLGAMDB-UHFFFAOYSA-N 769.859 5.868 5 1 KKBF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 95559103 AXRIMNKUKIINDK-SCZOYYPPSA-N 556.704 6.190 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]23O[C@@]2(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1 100779262 OFNSUWBAQRCHAV-CMIVDBQLSA-N 584.885 9.759 5 1 KKBF endogenous,in-man O=C(O)CCC(=O)O[C@H]1CC[C@]23c4c5c6c7c8c-5c5c9c%10c%11c%12c%13c9c(c9c%14c%13c%13c-%12c%12c%15c%16c%17c%18c%19c(c7c-%18c(c%108)[C@@H]%11[C@@H]%12%17)c7c6c6c4c4c2c-9c2c%14c8c%13c%15c9c%10c%16c%19c%11c7c6c6c4c2c(c89)c6c%10%11)[C@@]53C1 169356861 CEOMXEPULQWMQZ-PSSVUKCZSA-N 894.856 16.317 5 1 KKBF CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 253920710 NYQQCQUICGAJKY-LLERGPBDSA-N 969.142 7.354 5 1 KKBF COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCn1ccnc1[N+](=O)[O-] 299825062 VLAQSKWPNCIIML-UHFFFAOYSA-N 621.069 7.498 5 1 KKBF CC(=O)O[C@@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)CC[C@H]34)[C@]2(C)C[C@@H]1[N+]1(C)CCCCC1 328577274 DNSUNIVBNFRDPO-HPIKNFEKSA-N 586.902 6.501 5 1 KKBF in-vitro CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587203889 PSFIDIISLQMBPW-UHFFFAOYSA-N 590.592 6.362 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])cc1 587575302 IWQATHACHLJSID-SQHAQQRYSA-N 513.458 5.582 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(-c3cc(Cl)cc(Cl)c3)c2c1 587618826 WGVVRUHEBPPQJY-UHFFFAOYSA-N 506.367 6.168 5 1 KKBF CCOc1ccc(-c2nn(C(=O)c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)cc1OCC 587670434 YPNQIGOEQYJTRY-UHFFFAOYSA-N 567.602 5.319 5 1 KKBF CCCC[C@@]1(Oc2ccc(O)n2-c2cccc(Br)c2[N+](=O)[O-])CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C\C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O 587935670 FAGYNBOPZKVCEY-PVBOYVJJSA-N 841.793 8.969 5 1 KKBF O=C(COc1cc2cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cc(OCC(=O)Nc3nc4ccccc4s3)cc(c1)Oc1cc(c([N+](=O)[O-])cc1[N+](=O)[O-])O2)Nc1nc2ccccc2s1 653778462 UINDVGUCFTUOJN-UHFFFAOYSA-N 960.828 10.056 5 1 KKBF O=[N+]([O-])c1cc([C@H]2c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)ccc1OCc1ccc(Cl)c(Cl)c1 962626165 GJZNZXBMJCNCSI-FKAPRUDGSA-N 560.481 7.317 5 1 KKBF CCOC(=O)CCC[C@@]1(c2cc3ccccc3c3ccccc23)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963171864 BZVQJHOQRHABGT-QCDSWUKFSA-N 570.007 7.241 5 1 KKBF CSc1ccccc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963211434 BQYWOTBCYGNTJZ-LBNVMWSVSA-N 627.631 6.280 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)[C@@H](c3ccccc3)Oc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228498 SLIYCVZVMFXUAN-AGTLHKKKSA-N 713.655 6.415 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777849 QUFRLYTUCSTLMI-SSEXGKCCSA-N 612.038 6.896 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O 2356541418 SSZVJOJPPUPCBF-UHFFFAOYSA-N 582.913 11.534 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 2356597135 VIOJJXRZEGPFSJ-RFGDDAKASA-N 618.899 7.924 5 1 KKBF CCOC(=O)C1=Cc2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(CC)c6CC)c(CC)c5CC)C(CC)=C4CC)[C@@H](CC)[C@@]13CC 28006947 KZRLWZDZXYKABK-AJSRXKBESA-N 632.893 10.097 5 1 KKBF COc1ccc([C@H](c2ccc(OC[C@H](O)CNC3CCCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529277 FVJRHPMFFOVSGB-JOCIVYRRSA-N 545.723 7.844 5 1 KKBF COC1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(C)nc2)CC1 72316844 NNNUYRWZSCFIDN-CDSHQWRTSA-N 524.068 7.089 5 1 KKBF C[C@H]1CCCC[C@@H]1NC(=O)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 82147884 WPERAVLXJIQBCB-AOMKIAJQSA-N 513.520 5.991 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1)C(=O)NC1CCN(Cc2ccccc2)CC1)OCc1ccccc1 163561905 RJSVYTKOIZGLTD-SSEXGKCCSA-N 684.819 5.694 5 1 KKBF CC[C@@H]1C[N@+]2(Cc3ccc([N+](=O)[O-])cc3)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(Cc8ccc([N+](=O)[O-])cc8)C[C@H]7CC)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299830497 INEXDFNNPUNNJK-PNZQNMCCSA-N 829.058 9.535 5 1 KKBF CCCCCOc1cc2nc(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)[nH]c2cc1Br 586924429 AHMFKYCIDXDRCZ-UHFFFAOYSA-N 516.801 5.527 5 1 KKBF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CC2)cc1 586955555 QOALVAIZNVDQCS-UHFFFAOYSA-N 609.660 5.722 5 1 KKBF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c4ccccc4c4ccccc4c3[nH]2)C[C@@H](C)O1 586969702 ZNDDOIYLRXQFLO-KDURUIRLSA-N 505.647 6.718 5 1 KKBF CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccc(Cl)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587074223 URSLSERLHKNKKB-QNGWXLTQSA-N 666.130 7.967 5 1 KKBF Cc1onc(-c2nc3c(C(F)(F)F)c(Br)ccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587079829 OODSYLYQLCWCIR-UHFFFAOYSA-N 505.638 5.114 5 1 KKBF O=C(N[C@@H](Cc1ccccc1C(F)(F)F)c1nc2cncc([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587108766 VBDXCPCSKLLNNF-DEOSSOPVSA-N 573.531 6.707 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2c3cccnc3c3ncccc3c2[nH]1)OCc1ccccc1 587219057 BLONGIQBZLSKSV-ROJLCIKYSA-N 677.765 5.541 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c12 587270361 MYCZKCFAHJKPAZ-UHFFFAOYSA-N 521.430 6.610 5 1 KKBF Cc1ccc(COc2ccc([C@@]3(C)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)cc2Cl)cc1[N+](=O)[O-] 587329524 YGFGHTYXERBTGV-MFMCTBQISA-N 547.966 7.255 5 1 KKBF CCOC(=O)CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CC(=O)c1ccc(Br)cc1 587618485 RTLCCACGHXXRCF-UHFFFAOYSA-N 644.500 5.569 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Br)c(-c3ccccc3F)c2c1 587619647 LCDRKSUWHWOMNL-UHFFFAOYSA-N 596.434 7.121 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccc([N+](=O)[O-])c(C)c3)c(=O)c3ccccc23)c(O)c1 587663564 LFQLFQKFNZOIIY-UHFFFAOYSA-N 558.635 6.112 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1C 653737447 ZECPGFIRVHPKOF-UHFFFAOYSA-N 555.551 5.020 5 1 KKBF O=C1c2cc(I)ccc2Oc2cc([N+](=O)[O-])ccc2N1c1ccc(I)cc1F 653827934 QNNVEMWCFKVVLD-UHFFFAOYSA-N 602.097 6.027 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1[N+](=O)[O-] 962957397 ORJQRSRCUNERTG-RUZDIDTESA-N 542.510 5.933 5 1 KKBF Nc1ccc([N+](=O)[O-])cc1[C@]1(c2ccccc2F)c2cc(O[P@](=O)(O)OCc3ccccc3)ccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963091054 ZLANUYIJSWUEEY-BUZXVGNNSA-N 815.747 8.564 5 1 KKBF CC(C)(C)OC(=O)N1CCCc2cc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)ccc21 963213052 FZHRKQFQOCNPGW-CQTOTRCISA-N 736.734 7.246 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)N[C@H](C)Cc2c(OC)ccc(OC)c21)[C@@H](CCC(=O)OC)[C@@H]3C 963630135 BXQZNUPNDRRUQW-DRDQTZCBSA-N 725.934 9.107 5 1 KKBF CCOC(CCN1C(=O)c2cc3c(c4c2c1cc1c(OC)c(OC(C)C)c(OC)cc14)OCO3)OCC 27179252 WWUUKAUGBRLFIR-UHFFFAOYSA-N 511.571 5.276 5 1 KKBF C[N+](C)(CCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O 27981496 RREUUXVTJQNFDZ-UHFFFAOYSA-N 604.836 5.633 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 28758157 SZTNZABXFFPBMM-VQPGRYLNSA-N 622.766 6.821 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563158 LDJUKDLCGHOIDY-GGIRZLLVSA-O 855.171 12.905 5 1 KKBF endogenous,in-man O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1c-2cccc1[N+](=O)[O-] 98085522 OYTPXCNPHCBFOT-UHFFFAOYSA-N 500.386 5.374 5 1 KKBF O=[N+]([O-])c1ccc(-c2nc(NCc3ccccc3C(F)(F)F)ncc2-c2ncc(-c3ccccc3)s2)cc1 105197734 CAXYAISRNWVYQA-UHFFFAOYSA-N 533.535 7.473 5 1 KKBF CC[C@@H](COC)Nc1nc(N2CCC(CCCC3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)CC2)nc2cc(OC)c(OC)cc12 163924591 QKRWAAQLSZNQON-PMERELPUSA-N 690.886 7.040 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2cc(Br)ccc2c2cc(Br)ccc12 169338455 KMXKQCVUJUBVOG-XMMPIXPASA-N 507.310 7.454 5 1 KKBF COc1c(Cc2ccc(O)cc2)c(O)c(Cc2ccc(O)cc2)c2ccc3c(Cc4ccc(O)cc4)c(O)ccc3c12 238735621 BGRSRBNNHSGUBT-UHFFFAOYSA-N 558.630 7.302 5 1 KKBF CC1=C([C@H](C)SCC(=O)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C([C@@H](C)SCC(=O)O)=C3C 253754456 MYBAHHUMANJQEZ-FCHUYYIVSA-N 746.908 7.240 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587059231 VKMAEVRRVATHJN-ILBGXUMGSA-N 521.404 7.050 5 1 KKBF C[C@H](Oc1ccc(F)cc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587168999 PRNPBIYISKGWMS-AWEZNQCLSA-N 510.477 6.124 5 1 KKBF O=C(O)c1cc2[nH]c(-c3[nH]c4ccc(F)cc4c3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587175180 RSQDKVBVZXDBQZ-UHFFFAOYSA-N 539.906 6.786 5 1 KKBF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587228755 QVINXMGNOAOXCN-UHFFFAOYSA-N 592.564 5.343 5 1 KKBF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2c3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c24)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](C(=O)OC)[C@@H](C)[C@@H](OC)/C=C/O[C@@]1(C)O3 587491967 VJBNJSWBKPWHKM-ZLIMBJPPSA-N 962.106 8.351 5 1 KKBF CCOC(=O)[C@@H](C(=O)c1ccccc1)c1c(-c2ccc(Br)cc2)[nH]c2cccc([N+](=O)[O-])c12 587643468 FUZWDZVRCJABLN-JOCHJYFZSA-N 507.340 6.035 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccccc3Cn3nc(C)c([N+](=O)[O-])c3C)c(=O)c3ccccc23)c(O)c1 587663931 SXWIWZICTXSWBF-UHFFFAOYSA-N 622.726 6.634 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)OC(C)(C)C)CC1 587865623 DQBYEXPZGDUDMP-UHFFFAOYSA-N 589.571 5.621 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1 587866183 XDUZFNUZCLDBBZ-UHFFFAOYSA-N 511.456 6.143 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@](c2ccc(Cl)cc2)(c2ccc([N+](=O)[O-])cc2)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962719647 UJAHQFPBMWPSDF-PUAPYOPTSA-N 723.176 7.657 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](CCC2OCCCO2)(c2cccc(F)c2F)N1 963008290 BKYZUSGHRVOUAX-QGRQJHSQSA-N 595.646 5.899 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](/C=C(/NNc2ncccc2[N+](=O)[O-])C(F)(F)F)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213196 GPKKJSLSGIXNCT-GKTCKKIZSA-N 819.584 6.593 5 1 KKBF CCCCC(=O)C[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217190 PADFUMKJLWLVQG-XYFQYJLHSA-N 617.611 5.834 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2ccc(Cl)c(OC(F)(F)F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963236498 MKGUVYXCTAWRRN-RPLLCQBOSA-N 699.978 7.110 5 1 KKBF Cc1cccc2c1[C@](c1cccc([N+](=O)[O-])c1)(c1ccccn1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963852611 CKYBKMPKKUIJLV-DFHRPNOPSA-N 503.555 5.227 5 1 KKBF CCc1ccc(/C=C2\SC(=O)N(CCCCCNC(=O)c3cccc(Nc4ccc([N+](=O)[O-])c5nonc45)c3)C2=O)cc1 1772587606 KLFUXSASVQVXIM-UQQQWYQISA-N 600.657 6.074 5 1 KKBF COc1cc(OC)c2c(=O)c3c(O)cc(O)c([C@@H](c4ccccc4)c4cc(OC)c(OC)cc4OC)c3oc2c1 1772640770 XYYWFFZLNIOVGE-SANMLTNESA-N 544.556 5.581 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccccc3Br)c2c1 1857643372 JSKRYTRKCSFAEA-SANMLTNESA-N 556.913 6.311 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4216444 SFRGORYSMVIRDD-WTOYTKOKSA-N 523.030 5.388 5 1 KKBF CN(CCCNC(=O)c1c(Cl)ccc2nc3ccccc3nc12)CCCNC(=O)c1c(Cl)ccc2nc3ccccc3nc12 28766679 NJCYIBPOGBPEOH-UHFFFAOYSA-N 626.548 6.058 5 1 KKBF C[N+]1(C)[C@H]2CC[C@@H]1CC(=CCO[P@](=O)(O)OCCCCCCCCCCC=C1C3CC4CC(C3)CC1C4)C2 29134408 HEDBTNFXJOBBAP-UIEJTCPNSA-O 548.769 8.341 5 1 KKBF CC1=NC(C)=C(C(=O)O[C@H](C)CN(C)C[C@@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 29204282 XICJUBHECCAKFW-VZAMCCPMSA-N 579.650 5.325 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCCNCCCCNCCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12 29208410 KRRNECSAYYOHPG-UHFFFAOYSA-N 642.808 5.396 5 1 KKBF CCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1 29479600 MBDIZYCPOJANOS-UHFFFAOYSA-N 650.201 9.033 5 1 KKBF CN(C[C@@](C)(CCN1CC[C@@H]2[C@H](CCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 38152408 VVBADJZHQGVACD-WQLKBYKJSA-N 620.772 5.296 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@@H](c3ccccc3)C2)cc1 82186040 RFTVRRQJUSNBAK-HHHXNRCGSA-N 635.680 5.461 5 1 KKBF C[N+](C)(C)[C@H]1CCC[C@H]1O[P@@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 84741714 XHDNROSBCNATKW-OBWVPPLISA-O 510.720 7.641 5 1 KKBF Cn1c2c(O)cccc2c(=O)c2c(O)cc3c(c21)C=C[C@](C)(COc1c(O)ccc2c(=O)c4c(O)cc5c(c4n(C)c12)C=CC(C)(C)O5)O3 85811300 YSTMDXZQPAOBAY-KXQOOQHDSA-N 660.679 5.947 5 1 KKBF biogenic,in-vitro O=[N+]([O-])c1cccc(-c2nc(NCc3cccc(C(F)(F)F)c3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105191314 PUBFDGVVCLJUSO-UHFFFAOYSA-N 602.425 8.780 5 1 KKBF Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc([N+](=O)[O-])c3)cc12 205972080 LLKNYGBLYXCNAE-UHFFFAOYSA-N 533.584 6.510 5 1 KKBF COCCOCCOCC[N@+]1(C)C[C@]23C4=C5C6=C7c8c9c%10c%11c%12c8[C@@H]8c%13c%14c%15c%16c%17c-%14c(c5c5c%17c%14c%17c%18c%19c%20c%21c-%18c(c2c2c%21c%18c(c-%10c%10c%11c%11c(c%13%12)c%15c%12c%13c%16c%14c%19c%13c%13c%20c%18c%10c%13c%11%12)[C@@H]2[C@@H]9[C@@]73C1)[C@@H]4[C@@H]5%17)[C@@H]68 299811688 BYEHDDBDJURXQN-BAYPUZGDSA-N 930.998 14.446 5 1 KKBF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1OC 587055435 CEJGYRUPHUMBHO-UHFFFAOYSA-N 507.977 7.459 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3cc(/C=C\c4ccc(OC(F)(F)F)cc4)nc4ccc(Br)cc34)[nH]c12 587124433 XAAKWRTXHKSIOX-KTAJNNJTSA-N 634.206 8.280 5 1 KKBF Cc1c(F)cccc1-c1cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc([N+](=O)[O-])c1 587136446 HJJFOMSWWFSSSK-UHFFFAOYSA-N 536.972 6.707 5 1 KKBF O=C1c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1[C@]41Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587359314 YBQGMZHUCFGCQU-OLBRMRTOSA-N 642.638 8.743 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@]3(C)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2)cc1[N+](=O)[O-] 587577980 VFZTWANSCGONKO-IRPSRAIASA-N 510.502 5.738 5 1 KKBF CCOc1ccc(OCC)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587778032 HVMJEUZYXZQELL-UHFFFAOYSA-N 536.540 6.309 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 587867387 XYFDELPKAPBTRH-UHFFFAOYSA-N 645.615 7.495 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2cn(-c3cccc(Cl)c3)nc2-c2cccc([N+](=O)[O-])c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963076733 IFGGBFJMQGLXJB-JZJOQNLHSA-N 883.250 10.147 5 1 KKBF COC(=O)[C@]1(c2c[nH]c3ccc(Br)cc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963220082 VIJROIPPGSXAHX-WJVKJDHCSA-N 757.506 6.129 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CC2OCCO2)(c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233610 KCPUUBGKPXFUQW-WJVKJDHCSA-N 667.627 5.476 5 1 KKBF Cc1sc2ncnc(SC[C@@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c2c1C 963239338 QBJURQGKRJZWSN-CYFIQEHSSA-N 727.777 7.098 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)N[C@@H]2CCCC[C@H]2O)cc1OCc1ccccc1 2483984 ZUSLBXUKTPDRJA-FYYLOGMGSA-N 587.585 5.266 5 1 KKBF COc1cc2cc(O)ccc2c2c1[C@@]1(CC2=O)C(=O)Oc2cc(O)c3c(c(OC)cc4cc(O)ccc43)c21 13434797 UWWYZNJBKCPSCM-SSEXGKCCSA-N 508.482 5.072 5 1 KKBF biogenic O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 22449938 GQOTWFRUVRGNFF-UHFFFAOYSA-N 606.682 5.371 5 1 KKBF CCOP(=O)(OCC)[C@H](Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(O)c(OC)c1 71296434 FYLVEYLWWHOZMZ-SFHVURJKSA-N 536.259 5.290 5 1 KKBF O=C(O)c1ccc(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)cc1 72176420 AUCRNEIQZOBVDA-UHFFFAOYSA-N 587.557 8.138 5 1 KKBF O=[N+]([O-])c1ccc(OCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccc(Cl)cc2Cl)cc1 96914505 CJUMZEYHVKIVDR-UHFFFAOYSA-N 557.209 5.830 5 1 KKBF Cc1cc(C)c(Oc2ccc([N+](=O)[O-])c(NC3CCN(Cc4ccc(S(N)(=O)=O)cc4)CC3)c2)c(C)c1 103230430 NWSKYBVVWQYPEY-UHFFFAOYSA-N 524.643 5.036 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C 137273610 NBZANZVJRKXVBH-AIOTVWMOSA-N 552.887 11.433 5 1 KKBF COc1cc2nc(N3CC[C@H](NC(=O)CCCc4ccc([N+](=O)[O-])cc4)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 164050921 JYCZDPMTPXNUGJ-NDEPHWFRSA-N 653.784 5.350 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255284807 YNNRPBRNWWIQPQ-HJYDTSDLSA-N 600.884 8.970 5 1 KKBF C/C=C/C[N@+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N@+]8(C/C=C/C)CC[C@@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@H]32)[C@H]%11[C@@H]54)[C@@H]9[C@H]6[C@@H]7C[C@H]%108 299810182 MFAVIEVPUXJCNM-MFNUDJOFSA-N 694.964 6.448 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c1 587048165 GHLPEMAHWRTMLP-ZHACJKMWSA-N 637.048 6.889 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(COc4cccc(Cl)c4Cl)o3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587057028 RJPMCCDWECDMGV-UHFFFAOYSA-N 613.409 7.991 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(OS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)c(OC)c1)CC2=O 587489732 DDHPLCBRAGPQTD-DEOSSOPVSA-N 527.551 5.044 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OC[C@H]5CCN([C@@H]6CO[C@H]6CF)C5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 1772599273 WKFCLNGLMBRVMJ-OYEDJWJRSA-N 942.511 8.211 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(CCC(=O)OC)CCC(=O)OC)[C@@H]3C 1857651005 MQUVLJQTTYKAFZ-HOFKKMOUSA-N 705.856 7.276 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356500917 GRSPARSXNHKGDG-FTIXRNKSSA-N 584.885 9.507 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356649577 QFZIMEWBQHXJSN-NDOUMJCMSA-N 621.006 13.183 5 1 KKBF CCO[C@@]1(c2ccc(Cl)cc2)Oc2ccc(C)cc2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654283 ODRIMDQFQNHJQO-IZZNHLLZSA-N 560.459 7.097 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)CC2c3ccccc3C(C1=O)c1ccccc12)CCCN1C(=O)c2ccccc2C1=O 29207997 HTJLDWOQNWFICD-UHFFFAOYSA-N 664.891 5.812 5 1 KKBF Cc1cc(S[C@@H](Cc2c3ccccc3cc3ccccc23)c2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O 84726554 PTSQRTVXWMJAOL-YTTGMZPUSA-N 643.752 10.292 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562643 MADJLPBRDFZQHG-JNOHOMDFSA-O 863.235 13.801 5 1 KKBF endogenous,in-man Cc1c(O)c2c3c(c1O)c(=O)c1c(O)c(C(C)C)c(O)c4c5c(O)c(C(C)C)c(O)c6c(=O)c7c(O)cc(O)c(c7c(c65)c3c14)[C@H]2c1ccc(O)cc1 85854066 BMOAGKALKOLYGA-HXUWFJFHSA-N 712.707 7.601 5 1 KKBF Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C(F)(F)F)cc4)c-3c/c2=N\C2CCOCC2)cn1 95572900 CSVYNIKXCMLHRZ-MDAYZVFASA-N 529.566 6.676 5 1 KKBF COc1cc(N[C@H](C)CCCN[C@H](c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c2nnnn2C(C)(C)C)c2ncccc2c1 95591327 CSFKMVHCMLIAMJ-YETRJBRWSA-N 670.775 5.027 5 1 KKBF O=C(/C=C/c1ccccc1O)N1N=C(c2ccc([N+](=O)[O-])cc2)O[C@@H]1c1cc2ccccc2nc1Cl 103219752 DPMGNYKLICHPJQ-LECAJKHHSA-N 500.898 5.435 5 1 KKBF COc1ccc(CCN(C)c2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105191090 HDHOBZBGNLBXDD-UHFFFAOYSA-N 551.603 6.378 5 1 KKBF O=C1c2ccccc2[C@](OCC2(CO)CC2)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 142559327 KSZOHBQHYUKXSF-AREMUKBSSA-N 523.383 5.004 5 1 KKBF O[C@@H](C[C@H]1CCCCN1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc12 169339310 WZGLPPJGQFJEHX-SZNDQCEHSA-N 531.210 7.102 5 1 KKBF COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc(OC)c5c(O)c6c(=O)cc(C)oc6cc45)c2c1)O[C@@](C)(O)CC3=O 199773684 RAYVJSGIKKHYEN-JGCGQSQUSA-N 588.565 5.194 5 1 KKBF O=[N+]([O-])c1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N@@+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 253868756 FWQAOOIYXMZHQQ-MPMQDWCUSA-N 857.024 7.513 5 1 KKBF O=C(Cc1cccc2ccccc12)Nc1nnc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)s1 299831399 PNVLWWYXNVWBBE-UHFFFAOYSA-N 527.518 6.148 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(Cl)c1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183143 ORDXGIVMEUSTMZ-FPQPTYHCSA-O 537.120 5.632 5 1 KKBF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586887651 ISXKHXOWTYATHW-BCOMRZATSA-N 520.541 5.990 5 1 KKBF COc1cccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)F)c1 587618197 OPAAQXSHAXZDOY-UHFFFAOYSA-N 549.483 5.306 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc([N+](=O)[O-])c(CS(=O)(=O)c3ccccc3)c2)N1 587847024 FLGDPRVMKKOPRP-FATZIPQQSA-N 519.392 5.094 5 1 KKBF Cc1c([C@]2(c3ccc(Cl)c(Cl)c3)NC3(CC3)Cc3ccc(Br)cc32)oc2ccc([N+](=O)[O-])cc12 961612243 FKIUIZUYHXRNSY-AREMUKBSSA-N 558.259 7.689 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@@]2(c3cccc([N+](=O)[O-])c31)c1ncccc1C[C@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 962572622 PRZPAKPLKVRAHY-RZFQCGOMSA-N 668.618 5.995 5 1 KKBF COc1ccc([C@]2(CSc3nnc4n3CCCN4C(=O)c3cccc([N+](=O)[O-])c3)c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1 962573242 NCYZHNFGXDEKDA-GSTQUKTASA-N 644.754 5.175 5 1 KKBF CN1c2ccccc2[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c2cc3c(cc21)c(=O)c1ccccc1n3C 962952420 HOEIZGZLNBEZRX-UMSFTDKQSA-N 581.638 6.735 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccc(Cl)c(Cl)c3)c([N+](=O)[O-])c1)N(C(=O)c1ccccc1N)CC2 963150373 VLEBMZFKWUPNGM-SSEXGKCCSA-N 608.478 6.868 5 1 KKBF Cc1nc(SC[C@]2(c3ccc(F)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nc(O)c1C 963213864 IFYUIXXMSAWKBX-BFXRBFBZSA-N 767.748 6.756 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCSc2ccc(Cl)cc2)(c2ccc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963222016 KDTIMZLCBYWYGJ-VCRWUWJOSA-N 802.261 9.702 5 1 KKBF C[C@@H](Sc1nc(O)c2ccccc2n1)C(=O)Nc1ccc([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963230881 JGCSJPUHXYLHRQ-IRNXHJCFSA-N 842.843 7.501 5 1 KKBF Cc1ccc([C@]2(c3cccc(CN4CCSCC4)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963236684 MXHKQMOYPNGKPG-IREXDZEMSA-N 800.890 7.927 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@](C)(C(C)(C)c2ccc([N+](=O)[O-])cc2)N1C(C)=O 963300385 DOQABCBPCXSDTC-OGLWZABDSA-N 760.822 5.591 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@H](c2cc(OC)c(OCC(F)F)cc2[N+](=O)[O-])N1C(C)=O 963302493 NZBWGDJRGWTOAW-JRQCZATISA-N 814.773 5.140 5 1 KKBF COc1cc(OC)c2c(=O)c3c(O)cc(OC)c([C@@H](c4ccccc4)c4cc(OC)c(OC)cc4OC)c3oc2c1 1772609319 FCNAOQLWRGRYSC-MHZLTWQESA-N 558.583 5.884 5 1 KKBF C[C@@H]1C(=O)c2cc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c3c(c2O[C@@H]1C)C=CC(C)(C)O3 1772620342 HUGQUVDSKHWMGA-QWHCGFSZSA-N 506.540 5.150 5 1 KKBF CSc1ccc(/C=C/c2ccc3c(NCCN4CCN(C)CC4)c4[nH]c5ccccc5c4[n+](C)c3c2)cc1 1857538576 XBMBUSQYCHOVHY-CMDGGOBGSA-O 522.742 5.850 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@H](CCC(=O)OC)[C@H]3C 2356335754 CCVDEFXTCMRJQH-AUSIDOKSSA-N 652.748 6.898 5 1 KKBF CO[C@@H]1[C@@H](O[C@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)O[C@H](CO)[C@H](O)[C@H]1O 2356480740 OPGAPMWARLQMJO-RDEYOMIDSA-N 761.053 8.163 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C)C(=O)NCCCC 96023025 RKYADCQDFWAVPS-BVGRYSDNSA-N 691.870 6.953 5 3 KKBF COc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4211844 SGOUPCYBIWWKNY-ZCYQVOJMSA-N 544.391 5.370 5 1 KKBF COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC 26488679 BJRLHOPOAYFBCU-UHFFFAOYSA-N 537.616 5.462 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)c(I)c(O)c6c(=O)c7c(O)cc(C(=O)O)c8c1c2c(c34)c(c78)c65 28705885 YXSJEOOVALKIHZ-UHFFFAOYSA-N 660.328 5.075 5 1 KKBF Cc1c2[nH]c(c1CCC(=O)O)C=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(C)c1S(=O)(=O)O)C=c1[nH]c(c(C)c1S(=O)(=O)O)=C2 58627020 VFNOXNYLBHFZNR-UHFFFAOYSA-N 672.738 0.389 5 1 KKBF in-vitro CCN1CCN(C[C@H]2S[C@H](c3ccccc3[N+](=O)[O-])N(c3ccc(Nc4nc(Oc5cc(=O)n(C)c6ccccc56)nc(N(C)C)n4)cc3)C2=O)CC1 82164800 MVSMBONLCYSHQL-QIKUIUABSA-N 736.859 5.018 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)n(OC)c(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 84604733 PPACROBEHNUYIN-AVRDEDQJSA-N 607.711 5.927 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCCC[N+](C)(C)Cc2ccc(Cl)cc2)cc1 95563285 HKRMWBKEZJIJNK-LJAQVGFWSA-O 596.148 5.127 5 1 KKBF COc1ccccc1[C@H]1CC(c2cc3cc(O)ccc3o2)=NN1C(=O)Cn1c2ccccc2c2nc3ccccc3nc21 103209216 VWPKWMJBLKOELF-MUUNZHRXSA-N 567.605 6.576 5 1 KKBF COc1c(Br)c2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150618778 WALNPAGQFYQNNU-QYKFXKNISA-N 781.649 6.628 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(O)c(OC)c(O)c4c(=O)c3c2O)cc1OC 169352647 XGAYLDREIKFQSU-IBGZPJMESA-N 606.580 5.000 5 1 KKBF C1=C2C[N@+]3(CC4CC4)CC[C@]45c6ccccc6N6[C@H]4[C@@H]([C@H]2C[C@H]53)[C@@H](OC1)N1c2ccccc2[C@@]23CC[N@@+]4(CC5CC5)CC5=CCO[C@@H]6[C@H]([C@H]5C[C@H]24)[C@@H]13 254058122 ZVZHUNXKUZKLQG-ZFLVWUKZSA-N 694.964 6.116 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@]23O[C@]2(C)CCCC3(C)C)C(C)(C)C[C@H](O)C1 255226783 LLQCIZOXARRMDO-HGTNRAFMSA-N 568.886 10.788 5 1 KKBF CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)CC2)cc1 586954453 CQFZVNJYRHARDB-UHFFFAOYSA-N 637.714 6.537 5 1 KKBF CC(C)Oc1cc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2cc1Br 587034518 GYRMXKQKBVOSMG-UHFFFAOYSA-N 541.452 7.449 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@@H](C)n4ncc([N+](=O)[O-])c4C)[nH]c3cc21 587266862 BOFANSRMYQTOMN-OAHLLOKOSA-N 609.551 5.004 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2OC(=O)[C@@H]1[C@H](CC(C)=O)c1ccc([N+](=O)[O-])cc1 587469807 GBRCPCXMCXYXAA-GJPZQIGFSA-N 529.545 5.412 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(Cl)c1 587545219 OKOVCIVMFDGTQM-ZEQKJWHPSA-N 508.313 6.513 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(-c3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587665161 HYPBDLZHWNLBBP-UHFFFAOYSA-N 676.195 7.527 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@H]1c1ccc(OCc2ccc(F)cc2)c([N+](=O)[O-])c1 962984509 DIDACBPDQAOWEP-MGBGTMOVSA-N 619.045 6.731 5 1 KKBF Cc1sc(N)c([C@@]2(c3cccc(C(F)(F)F)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1C 963222550 KVCHJIZCXOGLDU-WLMPYFOXSA-N 774.730 8.040 5 1 KKBF CC(C)CC[C@@]1(c2ncco2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241492 UOJGUPFOISGHQY-UBOZLPQGSA-N 642.621 6.137 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]21CCCC[C@@H]1c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 963854366 PGGNLAHAEMWDPQ-MIRXNBLZSA-N 545.614 6.063 5 1 KKBF COc1cc2c(cnc3ccccc32)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 1772609084 ZGLPBZFBVFCMOD-UHFFFAOYSA-N 534.041 6.509 5 1 KKBF Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)c1 1772628608 DZWJWKBKKPVHJC-UHFFFAOYSA-N 531.638 5.976 5 1 KKBF Cc1ncc([N+](=O)[O-])n1CCOc1cccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)c1 1857587137 BZGJYQHYOJWJLX-UHFFFAOYSA-N 529.394 6.823 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1[C@H](C)CCCC1(C)C)=CC=CC(C)=CC=C1C(C)=CCCC1(C)C 2356589686 OGTQPJORVWYFHZ-PSXMRANNSA-N 536.888 12.462 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1ccc(OCC)cc1 4217154 BKEAKGKQXSDDGH-SVBPBHIXSA-N 527.618 5.384 5 1 KKBF CO[C@H](CCOCCCCCCCCCCCCc1cccc(I)c1)CO[P@](=O)(O)OCC[N+](C)(C)C 26185623 OSMOSINLZUBKNG-MUUNZHRXSA-O 656.603 6.996 5 1 KKBF COc1ccc(CN(CCN(C)CCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)c2ccccn2)cc1 28248036 JUBIZZJGPDRTNO-UHFFFAOYSA-N 672.738 5.741 5 1 KKBF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCO/C(O)=C2\C(C)=NC(C)=C(C(=O)OC(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 29306667 JLRNPSMEKJAHJA-KJSUXLCWSA-N 732.743 6.955 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3ccccc3o2)C[C@@H]1/C=C/c1ccccc1 42920660 CMPLGIHFRJOLEM-JSSZYCLJSA-N 547.618 7.203 5 1 KKBF Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ccnc4ccc([N+](=O)[O-])cc34)c2)cc1 49680309 CWMPJFRIKZETON-UHFFFAOYSA-N 535.608 7.322 5 1 KKBF in-vitro COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82151038 XLBJDWWFNUFPHH-RIMNBUPESA-N 718.752 5.571 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C=C(/C)CC[C@@H]1OC1(C)C 85882574 CGHSLDCVYVQRJG-XNEIKQGCSA-N 552.887 11.839 5 1 KKBF endogenous,in-man CC1=C[C@H](O)CC(C)(C)[C@H]1CC/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 85999873 BVQZFYCQXRWKGU-KTHHOQBFSA-N 570.902 10.627 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCCOc4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)s2)c1 105198308 JEHKZWJELYTCEM-UHFFFAOYSA-N 555.616 6.350 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 169627108 WAJMRNCBPDLVAS-UEBFWZTFSA-O 769.078 11.518 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@@H]3[C@@H]4[C@H]4O[C@H]3c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 254051347 RWHDALCENIBPKK-BVGXUMCLSA-N 704.772 5.467 5 1 KKBF CC1=CC[C@@H](C/C=C(\C)CO)C(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=CC[C@H](C/C=C(\C)CO)C1(C)C 255209511 FMUTWECJHLYSSS-MQSLHZEXSA-N 705.124 13.427 5 1 KKBF Cc1cc2[nH]c([C@H](CNC(=O)OCC3c4ccccc4-c4ccccc43)NS(=O)(=O)c3ccccc3)nc2cc1[N+](=O)[O-] 586952278 HKZHPLOPRHLHPA-NDEPHWFRSA-N 597.653 5.338 5 1 KKBF O=[N+]([O-])c1cn(Cc2ccc(-c3nc4c([N+](=O)[O-])cc(Br)cc4[nH]3)cc2)nc1C(F)(F)F 587119594 YRMAGYJXINODSO-UHFFFAOYSA-N 511.214 5.072 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc([N+](=O)[O-])c4[nH]3)c-2cc1F 587172916 QESDRCGRKJRVND-UHFFFAOYSA-N 725.712 7.904 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cncc([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587221897 WPSWXVJPRMGPKF-DHUJRADRSA-N 657.683 7.090 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575270 ILAHVDFKDSISHL-QLWXXVCSSA-N 551.551 7.000 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(-c3ccc(N4CCOCC4)cc3)c2c1 587621219 RYXLDIOIQXLUAX-UHFFFAOYSA-N 584.654 6.056 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(SCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717024 WPFUSVPXEHKLTL-ZAMGYDSWSA-N 555.391 7.431 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587737953 IJPPDTCQELDVGE-ZLOXQWCVSA-N 597.222 6.304 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587749545 ZGWZOLONMSGIJR-MQNRADLISA-N 515.379 6.016 5 1 KKBF C[C@@H]1C[C@H]([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CCN1C(=O)OC(C)(C)C 963230815 IOESFHJUQQATEW-GMJBVZIBSA-N 702.717 6.546 5 1 KKBF CCOc1cc(NC(=O)CCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2 1772576801 SZHJKPSZJOYXQM-UHFFFAOYSA-N 530.581 5.482 5 1 KKBF COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(C)cc1 1772643040 XRRXPTSGGNHHCZ-UHFFFAOYSA-N 598.681 5.824 5 1 KKBF CCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356706339 CAISIFYSRIYZSH-BCDMDDCBSA-N 652.913 8.079 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)c1cccc2c(=O)c3ccccc3[nH]c12 5543121 AABFBZYCIQMNMX-JCYRIKCRSA-N 597.711 7.982 5 1 KKBF CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1 14947412 HZBWHMWKDXVMMX-UHFFFAOYSA-N 601.744 5.828 5 1 KKBF CN(C)CCNc1cc(C(=O)NCCN(C)CCNC(=O)c2ccc(NCCN(C)C)c3cc4ccccc4nc23)cc2nc3ccccc3cc12 26834626 DHMIZLJFUXIUTP-UHFFFAOYSA-N 699.904 5.128 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCO)[C@H](CCC(=O)OC)[C@@H]3C 49952183 VVHJUCWECWNANF-SQJMNOBHSA-N 667.807 6.193 5 1 KKBF COc1cc(COC(=O)c2ccc([N+](=O)[O-])cc2)c(-c2c(COC(=O)c3ccc([N+](=O)[O-])cc3)cc(OC)c3c2OCO3)c2c1OCO2 84731721 DETYRLGNCCCFFS-UHFFFAOYSA-N 660.544 5.359 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)NCCC1=CCCCC1)OCc1ccccc1 104963510 BEVJIMPFHCANMY-HHHXNRCGSA-N 619.744 5.920 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 105175975 UXIIDBLEEYAKKC-IEYPBZNOSA-N 553.585 6.483 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCc2cccc(OC)c2OC)cc1OCc1ccccc1 164084063 NVPWYFHLRRMEQK-UHFFFAOYSA-N 639.617 6.180 5 1 KKBF CN1CC[C@@H](Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])C1 165294580 PJEZHRAQILPAFD-MGBGTMOVSA-N 847.866 8.715 5 1 KKBF O=[N+]([O-])c1ccc(C[N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@]45CC[N+]7(Cc8ccc([N+](=O)[O-])cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 169356368 FWQAOOIYXMZHQQ-KOCAUJSGSA-N 857.024 7.513 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714262 AAPCGZPFZUDSDS-XRKRLSELSA-N 581.740 7.477 5 1 KKBF C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/CO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 255246694 NLSOXOHKAPJYOZ-UNFMQPARSA-N 598.835 5.391 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 257689601 YNNRPBRNWWIQPQ-UUXKUPOWSA-N 600.884 8.970 5 1 KKBF in-vitro COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccncc3)c(NC(=O)OC(C)(C)C)c2c1 587620331 AXEGVPITIURHRP-UHFFFAOYSA-N 553.597 5.218 5 1 KKBF O=C(c1ccc(COc2cccc([N+](=O)[O-])c2)o1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587657001 PFCDVNPSKUWFPA-UHFFFAOYSA-N 503.417 5.110 5 1 KKBF COc1cc(C(=O)Oc2ccccc2[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1[N+](=O)[O-] 587748185 SNHVNIYHCPNULI-SXBQZSJRSA-N 529.362 5.522 5 1 KKBF COc1c(C(C)C)cc2c(c1O)[C@@]1(c3nc4c5ccccc5c5ccccc5c4[nH]3)CCCC(C)(C)[C@@H]1CC2 587931125 FWXNARRPIXLHES-JCVFDAPQSA-N 518.701 8.766 5 1 KKBF COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(NC(=O)C(C)C)nc43)C[C@H]2Oc2ccc(O)n2-c2c([N+](=O)[O-])cc(Br)c(F)c2C)(c2ccccc2)c2ccc(OC)cc2)cc1 587942851 CMNTYXOXCWQHRB-PLCVLOAMSA-N 952.791 8.502 5 1 KKBF CC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)C[C@@H]1c1ccc(C(=O)O[C@H](C)Cn2c([N+](=O)[O-])cnc2C)cc1 653791406 UWERUQQBFCQSFI-IQMFZBJNSA-N 543.502 5.062 5 1 KKBF Cc1c([C@]2(c3ccc(F)cc3)c3cccc(F)c3CCN2[C@H]2CCSC2)oc2ccc([N+](=O)[O-])cc12 962706882 JUFVNBCQCZZAIP-KMRXNPHXSA-N 506.574 6.583 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@]2(C(=O)Nc3c2cc(F)c(F)c3[N+](=O)[O-])N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962718807 VQNDEMKQSLCLPB-JCVFDAPQSA-N 689.622 5.185 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@]1(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 962983836 DYAMIKAMGJSPHB-SLGWWNDQSA-N 649.502 7.673 5 1 KKBF CCOC(=O)C[C@]1(Cc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006595 ANKOPFRBBGJMGW-FYBSXPHGSA-N 576.005 5.272 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cnc3ccccn23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215522 BMMMWMQKTVCBOQ-RBJSKKJNSA-N 621.562 5.206 5 1 KKBF Cc1c([C@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)nnn1-c1cccc2ncccc12 963228874 FFNMSOYDCJNHHN-PLGUFQJHSA-N 727.690 6.170 5 1 KKBF O=[N+]([O-])c1cccc(-n2cc(C(c3c[nH]c4ccc(Br)cc34)c3c[nH]c4ccc(Br)cc34)nn2)c1 1857771452 SYVDZLMNXQZXNY-UHFFFAOYSA-N 592.251 6.843 5 1 KKBF CNC[C@@H]1C[C@@H]2C[C@]3(O)[C@H](O[C@@H]2[C@H](C2(c4ccc(O)cc4)CCC4(CCCC4)CC2)[C@@H]1O)[C@H](C(=O)Oc1c(CO)[nH]c2ccc4cc5ccccc5cc4c12)O[C@@]3(O)CO 2356775416 LEFOSBAADPZHJO-SNIJYXTHSA-N 820.980 5.451 5 1 KKBF Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 38140539 BVTOSXWCHUPCNT-ISKFKSNPSA-N 549.381 5.021 5 3 KKBF aggregator C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 49832969 CCVDEFXTCMRJQH-CVDCTZTESA-N 652.748 6.898 5 1 KKBF biogenic CC(C)(C)c1ccc2c(c1)[C@@](OCC1(CO)CC1)(c1ccc(Cl)cc1)N(Cc1ccc([N+](=O)[O-])cc1)C2=O 72126850 PUJWNBIPRAQREZ-PMERELPUSA-N 535.040 6.192 5 1 KKBF CC(=O)[C@]1(O)CC[C@]2(O)[C@]3(O)CC=C4C[C@@H](OC(=O)/C=C/c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]12C 84669838 RDNLPANIVPKARG-UKUAQTHKSA-N 665.780 5.157 5 1 KKBF COc1ccc(/C=C/C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)O[C@H]2c2cc3ccccc3nc2Cl)cc1 103173251 NDKFRWSUUUDGFY-HJTIZKHNSA-N 514.925 5.738 5 1 KKBF O=c1c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCOCCN6CCCCC6)c(=O)c6ccc(c7c(N8CCCCC8)cc(c(=O)n1CCOCCN1CCCCC1)c2c37)c4c65 150582012 AURORLQJNLPMSK-UHFFFAOYSA-N 867.104 6.949 5 1 KKBF CO[C@@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169296074 NZCRJKRKKOLAOJ-VAKGNQRUSA-N 785.891 6.158 5 1 KKBF Cc1c2ccccc2c([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2Cc2ccc(CC(N)=O)cc2)c2ccccc12 195498392 MSCQURKGRFNAES-KESADLGGSA-N 605.694 6.529 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C)cc4)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473179711 DNUUSHHCUFRDIJ-WBFMICAYSA-N 530.729 5.590 5 1 KKBF COc1ccc(C=O)c2cc(-c3nc4cc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)cc4[nH]3)oc12 586903817 OWYGKZHJUUIFJD-UHFFFAOYSA-N 546.491 6.079 5 1 KKBF Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1 586932620 CLSKICZFNZZJSV-HHHXNRCGSA-N 712.745 5.551 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)ccc1Sc1nc2ccccc2s1 587039448 XVIJLSXAXWHCBF-UHFFFAOYSA-N 567.368 7.560 5 1 KKBF C[C@H](O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587265937 HYZGQEBGUKVFCM-CFJPQMKISA-N 611.523 5.195 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(OCCCC(=O)O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(OCCCC(=O)O)cc1C4=O 587402608 ZWXMYQUMEBRNBD-GWHBCOKCSA-N 733.773 8.472 5 1 KKBF COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587575847 KYWUENKFFXMKFR-WNJJXGMVSA-N 527.485 5.274 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3F)c(-c3ncc[nH]3)c2c1 587620006 NXUWFYJAGCGVEM-UHFFFAOYSA-N 541.948 5.735 5 1 KKBF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCC(=O)c1ccc([N+](=O)[O-])cc1 587747626 PBBYUQAPXBOEFK-HWRSSNJWSA-N 529.362 5.390 5 1 KKBF O=C(O)c1cc2[nH]c(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587784686 UPXOWZSDYRCQHU-UHFFFAOYSA-N 644.683 8.682 5 1 KKBF Cc1cc(OCCOCCNc2ccc([N+](=O)[O-])c3c2=NCN=3)ccc1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1 914431415 FLYOIMPDRRLNCN-UHFFFAOYSA-N 628.657 5.023 5 1 KKBF CCOC(=O)CCCCC[C@@]1(c2cccc([N+](=O)[O-])c2)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962675844 PDDIUWSXGLGPDL-JGCGQSQUSA-N 628.644 7.087 5 1 KKBF CCOc1cc(C=O)c(Cl)cc1OCC(=O)N1CCc2ccccc2[C@@H]1c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1 962985781 GWVYODGXMPDKAM-YTTGMZPUSA-N 621.473 7.458 5 1 KKBF CC1=C(c2ccccc2)[C@](O)(c2ccccc2)[C@H](C)[C@@]12N[C@H](C(=O)Nc1ccc3[nH]c4ccccc4c(=O)c3c1)Cc1ccccc12 963005805 ABQMXVBZFQANPG-NAUQLIQISA-N 617.749 7.041 5 1 KKBF Cc1ccc([C@]2([C@H]3CC[C@@H](C(=O)O)CC3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1C 963020779 NHNOWROCOWQMCM-FUQMPWKPSA-N 599.731 6.586 5 1 KKBF Cc1cc(C)c([C@]2(C(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c(C)c1 963217185 OYIVACJKNYAKPY-JCVFDAPQSA-N 667.627 5.722 5 1 KKBF Cc1cccn2c(=O)c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(N3CCC(Cc4ccccc4)CC3)nc12 963223790 MGQLBWHYERPEND-YFXFWNCGSA-N 836.858 7.334 5 1 KKBF COc1ncc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963228507 SNQFWLXSIFPILG-AHKZPQOWSA-N 626.578 5.270 5 1 KKBF O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c3ccccc3c(Cl)c3ccccc23)N1C(=O)c1ccccc1 963448307 NTUIPIOMPZBRCQ-JTSJOTPCSA-N 531.011 7.369 5 1 KKBF COc1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC 774879 ILPADMARZONZAB-UHFFFAOYSA-N 551.939 5.289 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4208306 JBSNZMLJHFGYLI-ILBGXUMGSA-N 526.420 6.607 5 1 KKBF O=C(c1ccc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 13487957 XYXNYAJEWNAPAN-MUUNZHRXSA-N 507.502 5.853 5 1 KKBF O=c1cc(-c2ccc(Oc3c(-c4cccc([N+](=O)[O-])c4)oc4ccccc4c3=O)cc2)oc2ccccc12 28092776 NFBDSTYIHXCYPN-UHFFFAOYSA-N 503.466 6.934 5 1 KKBF COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(N)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3)ccc2c1 73310544 LCXIDTWJFVSWNI-NDEPHWFRSA-N 533.606 5.149 5 1 KKBF O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)C[C@@H]2CCN(S(=O)(=O)c3cccc4ccccc34)C2)s1 84690828 POWWGDXZERDDKC-NRFANRHFSA-N 556.109 6.176 5 1 KKBF COc1ccc(-c2c3nc(c(-c4ccc(OC)c(O)c4)c4ccc([nH]4)c(-c4ccc(OC)c(O)c4)c4ccc([nH]4)c(-c4ccc(OC)c(O)c4)c4nc2C=C4)C=C3)cc1O 95611451 GFDUCRBIWCRDSV-UHFFFAOYSA-N 798.852 10.180 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(NCc4ccccc4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105191221 PDKCGMQWJTUXCI-UHFFFAOYSA-N 525.590 6.472 5 1 KKBF CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1 114097886 QUWJIOIQPOEQCW-JOCHJYFZSA-N 516.038 5.306 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627432 IBVGXYFMXJFTRA-QGWAXJLVSA-O 795.116 12.074 5 1 KKBF CCCCC[C@H](O)CCCCCC(=O)OC/C=C/c1cc(OC)c2oc3cc(OC)cc(O)c3c(=O)c2c1O 238764799 XHMQNLOGSICKAT-CFGKVWFZSA-N 542.625 5.823 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C/[C@@H]2[C@H](C)C[C@H](O)CC2(C)C)C(C)(C)C=CC1 263638900 XWCDDBQYPIYKQE-WZYYFERLSA-N 552.887 11.288 5 1 KKBF CCN(CC)CCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CCN4CCOCC4)c3cc12 299865344 NLNCRCZHIDUVQB-UHFFFAOYSA-N 514.501 5.735 5 1 KKBF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586887657 ISXKHXOWTYATHW-OFJJUDJNSA-N 520.541 5.990 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586914414 VWULDBWNDJAJLZ-MEWKKMNZSA-N 822.952 6.750 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(F)cc(Br)c3[nH]2)ccc1Sc1nc2ccccc2s1 587039432 XRBHVPTYDMOOLL-UHFFFAOYSA-N 501.362 6.801 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587046669 JFMKPQZHWVTUOV-QHCPKHFHSA-N 591.879 7.819 5 1 KKBF O=C(CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1cccc(F)c1 587161692 BDDKHSJAWBJUGR-UHFFFAOYSA-N 537.503 5.555 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)c(Br)cc4[nH]3)c-2cc1F 587173310 XWFDDJOOQFPKOA-UHFFFAOYSA-N 838.507 9.521 5 1 KKBF C[C@@H](c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200283 XBHADOKRSHEMEY-AWEZNQCLSA-N 521.371 6.176 5 1 KKBF CCc1ccccc1NC(=O)c1nc2cc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)cc2[nH]1 587240245 AYLOQVWXFIKMAQ-UHFFFAOYSA-N 519.513 5.660 5 1 KKBF CCC(C)(C)c1ccc(OCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587563752 AHISXJYHORDYGR-UHFFFAOYSA-N 548.595 7.112 5 1 KKBF COC(=O)C(=O)c1c(-c2cc(Cl)ccc2Cl)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587617704 JDQIDJPUWIFMIL-UHFFFAOYSA-N 578.386 5.215 5 1 KKBF Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2-n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)c(C)c1 587661286 NEWCEXQSMZUYAF-UHFFFAOYSA-N 544.564 5.518 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)Oc3ccccc3[N+](=O)[O-])c(=O)c3ccccc23)c(O)c1 587663548 KNOCKVXFNALJMA-NRFANRHFSA-N 558.635 6.192 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCc1nc2c3cccnc3c3ncccc3c2[nH]1 587959362 LTMFWFAJTNUADO-RCHUDCCISA-N 504.722 9.514 5 1 KKBF O=[N+]([O-])c1cc([C@@]2(c3ccc(F)cc3)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)ccc1Cl 962649187 ZLDKMHOOTCIISH-VIZCGCQYSA-N 514.000 6.426 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cnn3c2CCCC3)N1C(=O)OCC1c2ccccc2-c2ccccc21 963223710 LWVVKEZETJWUBQ-XTEPFMGCSA-N 625.594 5.091 5 1 KKBF O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2Cc2ccccc2)cc([N+](=O)[O-])c1 1857564082 BOOXYHWFJCAMQS-UHFFFAOYSA-N 516.366 6.409 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@H](O)CC[C@@H]3[C@@H]4CC[C@H](O)[C@H](C5(c6ccc(O)cc6)CCCCC5)[C@@H]4O[C@@H]1[C@]32O 2356476054 ZGIMQYCMNMBRAR-YAULJAAJSA-N 749.857 5.224 5 1 KKBF CC(C)=CC[C@@H]1CC=C(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]2C(C)=CC[C@@H](CC=C(C)CO)C2(C)C)C1(C)C 2356655681 KLRUZCOWGGBNGT-NFGMODJBSA-N 689.125 14.455 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])cc1OC 4208757 GDMXLXWWXLZYAW-VWNXMTODSA-N 579.915 5.572 5 1 KKBF Nc1ccc(-c2ncc3cc(-c4cccc(-c5cc6cnc(-c7ccc(N)cc7)nc6c6ccccc56)c4)c4ccccc4c3n2)cc1 5580928 XRBLHBVVCHHNIC-UHFFFAOYSA-N 616.728 9.712 5 1 KKBF CCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1 13781340 DEJGKDQNTHLAEV-UHFFFAOYSA-N 516.638 6.514 5 1 KKBF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccccc2)[C@@H]1/C=C/c1ccc([N+](=O)[O-])cc1 27525134 MKJBPNDMVHMFKS-VHLSYNQFSA-N 524.573 6.660 5 1 KKBF CN(C)CCn1[nH]c2c3cc(O)ccc3nc3c(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c6c4nc4ccc(O)cc4c6[nH]n5CCN(C)C)ccc1c32 95606641 DREHDHKEDQKLAC-UHFFFAOYSA-N 785.954 5.061 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 100781310 JRHJXXLCNATYLS-WVEGYYBBSA-N 584.885 9.615 5 1 KKBF endogenous,in-man CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2 142645019 NEHPVPDESWMYPN-VGXCLJCYSA-N 559.730 7.128 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc(OCc2ccccc2)cc1 165200375 HQCWGUYCBLPPAT-UHFFFAOYSA-N 931.512 8.862 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7cc(-c8c9ccc(=O)cc-9oc9cc(O)ccc89)c(C(=O)O)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586912610 WCMJQLXCASKZQN-HOCUECRFSA-N 790.866 6.242 5 1 KKBF O=C(O)c1cc2[nH]c(-c3csc(-c4ccc5c(c4)CCO5)n3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587016875 DJLAYAHVCXFLFR-UHFFFAOYSA-N 573.586 6.570 5 1 KKBF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587233681 SNIZBRURBVCZPO-HTAPYJJXSA-N 555.587 6.006 5 1 KKBF CCOc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2C(=O)C(F)(F)F)cc1 587618380 PDFZLJDJEUEUJK-UHFFFAOYSA-N 563.510 5.696 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3cccc(COc4ccc([N+](=O)[O-])cc4)c3)c(=O)c3ccccc23)c(O)c1 587663403 DBZXCQORJCNQPV-UHFFFAOYSA-N 620.706 7.351 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749492 YRBQROFBXDXWPU-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF CSc1ccc([C@]2(c3ccccc3C(=O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587841327 AEBKILRHZGHNHE-RKNYENMMSA-N 531.403 5.743 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(C(=O)[C@H](c3ccccc3)Oc3ccccc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228501 SLIYCVZVMFXUAN-ASBIITKYSA-N 713.655 6.415 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(CN3CCCC3)cc2)(c2ccc(C(F)(F)F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229358 VQWBYQBICAVAPS-MVNOZWHVSA-N 808.766 8.376 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 2481356 GWYIWBSPCKJNRE-UHFFFAOYSA-N 550.011 6.815 5 1 KKBF COc1ccc(SC(C)(C)[C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1 27759369 QQQHBXRFOPXSPR-DHSFWIDPSA-N 502.589 5.411 5 1 KKBF CN(CCCNC(=O)c1cccc2nc3cccc(Cl)c3nc12)CCCNC(=O)c1cccc2nc3cccc(Cl)c3nc12 28766855 WJLRGTGKHCRUNB-UHFFFAOYSA-N 626.548 6.058 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)c1=O)c(CC)c5C)C([C@@H](C)OC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC 29328291 PREBQGLCEANOBJ-RWUBSVTLSA-N 693.889 7.993 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](CCC(=O)OC)[C@@H]3C 84581994 RJKKXSDDHFERGL-NMBBPBTKSA-N 739.826 6.129 5 1 KKBF CCN(CC)CCCNc1nc(NCCCCNC(=O)CCCc2ccc([N+](=O)[O-])cc2)nc2cc(OC)c(OC)cc12 105119415 BJVSDJIDPZDNOK-UHFFFAOYSA-N 595.745 5.030 5 1 KKBF C[C@H]1C[C@@H](C)CN(c2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)C1 105190929 IQJBTJYIIDGTTN-IYBDPMFKSA-N 540.476 7.631 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn([C@@H](Nc3ccc(S(=O)(=O)c4ccc(N[C@@H](c5ccccc5)n5nc(-c6ccc([N+](=O)[O-])cc6)oc5=S)cc4)cc3)c3ccccc3)c(=S)o2)cc1 150522722 TWYCKFMHPBGSJL-XPSQVAKYSA-N 870.951 10.026 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C(F)(F)CC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150565874 ZFNJNHFPGQOATP-XNDPHDDJSA-N 997.139 7.743 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(F)(F)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165314606 MCEJBRBKHBZOAK-UHFFFAOYSA-N 919.467 10.803 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H]4C)c(C)c3[C@@H](C)OCc1cccc([124I])c1 169291388 NBDQOHLXDAXRRA-KECMQKCJSA-N 926.855 6.477 5 1 KKBF CC[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@]1(c3ccccc3)CC[C@H](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)c3ccccc31)C2 254043382 LIIILPIXOYWUHW-QVAREQBFSA-N 600.844 6.256 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@]1(C)CCCC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 257504530 ONQKWANDXQNLEJ-GVSBTXDWSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CCCCO[C@H](C)c1c(C)c2cc3nc(c4c(=O)n(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@@H](CCC(=O)OC)[C@@H]3C 299812699 OYYXQXZNGVJHOY-OXVGDENJSA-N 877.927 11.189 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H](O)c4ccccc43)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586901258 GLLOUKHEXZVTGG-PXDATVDWSA-N 504.498 5.414 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)c3cc(Br)ccc3n2)c1 587002209 KIZJVQTYJPENTI-PKNBQFBNSA-N 558.439 7.816 5 1 KKBF O=C(Nc1cccc(Cc2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)c1)OCC1c2ccccc2-c2ccccc21 587245158 ZGRYEUOGMDQCHT-UHFFFAOYSA-N 524.964 7.076 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587257850 QTOIHUWFBBMCCS-AHZTZOCFSA-N 880.049 6.334 5 1 KKBF COCCNc1ccc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc1[N+](=O)[O-] 587262361 SRZOVIOBOJSUOO-UHFFFAOYSA-N 535.504 5.016 5 1 KKBF O=C(C[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1)Nc1ccccc1 587342268 MNSJXFONXLDKFM-YTMVLYRLSA-N 512.493 5.723 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(=O)C(F)(F)F)c2c1 587617692 JADIQXVTURWXGF-UHFFFAOYSA-N 537.447 5.437 5 1 KKBF CCOC(=O)c1c(-c2ccc(Br)cc2F)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619253 FAQGFVIAYAYXGG-UHFFFAOYSA-N 592.399 5.631 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)N1 587845924 OYMWULVITXWVHF-IPQOISQHSA-N 552.263 7.034 5 1 KKBF Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@H]4CCCC[C@H]4C)cc3oc12 653837776 AFAUQZHYDHLWHR-XWJWGENMSA-N 548.680 5.402 5 1 KKBF Cc1ccc([C@]2(c3ccccc3)c3ccccc3C[C@@H](C(=O)O)N2C(=O)c2cc(Cl)c3c(c2O)C(=O)O[C@H](C)C3)cc1[N+](=O)[O-] 962934043 IQMFDXDTWCPGAI-LUJUUPEVSA-N 627.049 5.807 5 1 KKBF C[C@]1(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963008149 CSZBBJYVSDYYSJ-JOMNFKBKSA-N 573.049 6.135 5 1 KKBF CCOC(=O)[C@H]1[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H](C[C@@]13c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC1c3ccccc3-c3ccccc31)N2C 963212104 CRLVZFVTFUEOIX-NXAPKDONSA-N 801.806 5.167 5 1 KKBF CCOC(=O)CCC[C@]1(c2ccc(CC)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230179 WRLKPJKHUVKJAL-GSSDHLSPSA-N 723.735 7.008 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cc(F)cc(Cl)c2)(c2ccccc2CN2CCCC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230738 HUXNWJISTLYJEN-JYBRNLSSSA-N 793.204 8.149 5 1 KKBF Cc1cccc2c1[C@@H](c1cc([N+](=O)[O-])ccc1Sc1ccccc1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963857053 XRJHTYWUIFELTJ-JIPXPUAJSA-N 534.634 6.780 5 1 KKBF CN1[C@H]2CC[C@@H]1C[C@@H](Nc1ccccc1CN1CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccccc4)c3)CC1)C2 1772603435 UMMRKRNLYBOQHR-VEDRBEAMSA-N 824.017 6.704 5 1 KKBF CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C 1772614552 PCWGFTJRFDORDP-UHFFFAOYSA-N 504.696 6.648 5 1 KKBF O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)N2CCc3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H]2C1 1857568850 RRGLWVAFILDCLV-CONSDPRKSA-N 534.612 6.756 5 1 KKBF O=C(CCCCCCn1cc(-c2ccc(N=c3c4ccccc4[nH]c4ccccc34)cc2)nn1)NO[C@H]1CCCCO1 1857651943 GNLALMQUHYWFTF-YTTGMZPUSA-N 564.690 6.337 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@@H](O)C1(C)C 2356437357 PKHJWTKRKQNNJE-HDOVXUBWSA-N 584.885 9.518 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC[C@@H](CC=C(C)C)C(C)(C)O 2356524406 DBNMXBPBTSCRMV-USYZEHPZSA-N 623.022 13.715 5 1 KKBF CC(=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356664071 GYSIGNCFCHZROO-KKHOZFTCSA-N 614.911 9.109 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C 2356697449 QVNQFJIECFQSPV-IZNNDHRXSA-N 584.885 9.518 5 1 KKBF O=[N+]([O-])c1ccc(-c2cnc(-c3ccc4nc(-c5c[nH]c6ccc(Br)cc56)c(Nc5ccc(F)cc5)n4c3)[nH]2)cc1 71296616 HJJLROJKRFTYHI-UHFFFAOYSA-N 608.431 8.093 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 82147965 RGLBOGBJEVNHJW-NTKDMRAZSA-N 533.629 5.056 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC 85559175 LATIBIBRIIMGNG-SYOHIOKXSA-O 777.057 11.236 5 1 KKBF endogenous,in-man C=Cc1c(C)c2cc3nc(c(CC(=O)N[C@@H](CCCCN)C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 95550013 JRNYJYISYXWDCJ-GVTDLTHXSA-N 766.940 6.872 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)NCc3ccccc3C(F)(F)F)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105175492 XXWCRZYNQPAOMK-UHFFFAOYSA-N 595.578 6.063 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175784 YILUZCLPWZGITH-MWJRIHONSA-N 529.641 5.516 5 1 KKBF COc1nccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173047 RYGUNSDXQQWSID-UHFFFAOYSA-N 711.729 7.400 5 1 KKBF Nc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c2ccccc2c1 587251473 FRGKKYYSDFFZTL-UHFFFAOYSA-N 513.509 6.247 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(CCOc4cc(C)ccc4[N+](=O)[O-])[nH]c3cc21 587262869 ZXZSHHICJCWIRX-UHFFFAOYSA-N 635.585 5.820 5 1 KKBF COC(=O)c1ccc(Oc2ccc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cc2[N+](=O)[O-])c(OC)c1 587574350 FMUIHASRVYJAPF-NAKRPHOHSA-N 543.484 5.591 5 1 KKBF CCOC(=O)Cc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1-c1ccccc1Cl 587617821 KGXIYEWFVALWJM-UHFFFAOYSA-N 543.985 5.312 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(OC(=O)c3cccc([N+](=O)[O-])c3)ccc3ccccc23)N1 587745148 GMQZFBADSZPZMO-WZQKQDCOSA-N 535.369 6.492 5 1 KKBF COc1cc2c(cc1OC)[C@]1(CCc3cc([N+](=O)[O-])ccc31)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962670033 BVEZBEONFLMQNY-AREMUKBSSA-N 512.484 5.519 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@H](c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)N1 963197893 UPDZATYOGPOOSP-IIBYNOLFSA-N 508.905 6.107 5 1 KKBF CC(F)(F)c1ccc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963212443 DXCHGFLXPDRETA-XTEPFMGCSA-N 645.571 6.670 5 1 KKBF CC(=O)OC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2cccnc2CCN1C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1 963577740 DFVPSKBANOKZTN-GDLZYMKVSA-N 592.530 5.073 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@@H](O)C1(C)C 2356484879 KOTBWDXNYNTNIY-KXQOOQHDSA-N 552.887 11.577 5 1 KKBF CC(C=CC=C(C)C=CC=CC=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356739707 VXXOVHMWTHQMEX-UHFFFAOYSA-N 550.827 11.223 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@@H](C)CCC(C)C)[C@H]3C 2356859063 SQMXFBMHMXRIDL-SYZRYWCISA-N 857.193 13.574 5 1 KKBF Cc1c(C(=O)c2ccc(Cl)cc2)cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 29231350 DIWICGZMEPGUJG-UHFFFAOYSA-N 501.366 6.696 5 1 KKBF O=C(Nc1ccc(-c2nc3ccc(-c4nc5ccc(NC(=O)c6ccccc6[N+](=O)[O-])cc5[nH]4)cc3[nH]2)cc1)c1ccccc1[N+](=O)[O-] 49918050 VMHKSARNUYRCPZ-UHFFFAOYSA-N 638.600 7.094 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@@]2(C)O1 85925717 RXRDUVZIGPRFRB-FUHJIXTDSA-N 584.885 9.999 5 1 KKBF in-man COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c4ooc5cc6c(cc5oc34)C(=NCC6)C2)CCN1C 103578914 GLWWHEHOVUJGNJ-MHZLTWQESA-N 576.649 7.379 5 1 KKBF biogenic,in-vitro O=[N+]([O-])c1cccc(-c2nc(NCCOc3ccccc3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190752 MDMHMYXSFHFICC-UHFFFAOYSA-N 564.454 7.640 5 1 KKBF CCCCN(CCCC)C[C@H](O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1cc(Cl)c1ccccc12 169333862 JMHIBAMVTGCMPC-NDEPHWFRSA-N 551.127 7.670 5 1 KKBF C1=C[C@@H]([N+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N+]5([C@H]7C=CCCC7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)CCC1 169355554 WIHLVGZFKARCLL-RRIAIDRPSA-N 749.056 7.878 5 1 KKBF CC[N@@+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N@@+](C)(CC)Cc1ccccc1C)Cc1ccccc1C 253637293 DZYFZMCXVUMBKW-WPVYDPPMSA-N 693.118 9.315 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@@H](O)C1 255209711 FQDBTCVLYJHGJQ-LVRMDUNFSA-N 568.886 10.547 5 1 KKBF CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 255224258 KWOZSBGNAHVCKG-KUEGTEGVSA-N 889.235 13.481 5 1 KKBF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O 586909795 MVUPXSFUWJATSH-IMKMCCLNSA-N 636.789 6.267 5 1 KKBF CCOc1ccc(NS(=O)(=O)c2ccc3nc(O)cc(-c4nc5cc([N+](=O)[O-])c(Cl)cc5[nH]4)c3c2)cc1 586950688 KVYRASVSOXXXRY-UHFFFAOYSA-N 539.957 5.245 5 1 KKBF Cc1ccc(NC(=O)CSCCc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586970617 MXTBXDDRUPLEAX-UHFFFAOYSA-N 579.634 6.068 5 1 KKBF COc1cccc(/C=C/c2cc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c3cc(Br)ccc3n2)c1 587001008 BPKCDLVYLRPHFL-FNORWQNLSA-N 580.236 7.390 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc([C@H](NC(=O)c5ccc([N+](=O)[O-])cc5Cl)C(C)C)[nH]c4c3)o2)cc1 587053497 FWVCLVBNNJQIAR-HSZRJFAPSA-N 546.971 5.977 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587225642 UESSOPBDUMJLJO-IZLXSDGUSA-N 699.562 5.115 5 1 KKBF O=C(O)c1cc2[nH]c(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587265820 HMKFRHGUNQXTFO-UHFFFAOYSA-N 757.709 5.382 5 1 KKBF CC(C)(C)c1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2CCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1 587648437 DSUXMUMURFMVDF-UHFFFAOYSA-N 587.764 8.854 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)[C@H](C)n3nc([N+](=O)[O-])cc3C)c(=O)c3ccccc23)c(O)c1 587663968 UTDOJOMTAVXEJR-FQEVSTJZSA-N 546.628 5.490 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c2)N1 587717361 WWJVTLGWHBNKEL-IPQOISQHSA-N 541.364 7.290 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@](C)(O)C1 587837279 FGAYIEDGDCNSAI-BHLWQQSBSA-N 873.001 11.454 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(Oc5ccc(O)n5-c5cccc(Br)c5[N+](=O)[O-])cc4CC[C@H]3[C@@H]1CCC2=O 587935597 COOCMPFACZOHHG-MCWPVZSCSA-N 551.437 7.071 5 1 KKBF O=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc3occ(-c4ccc(OC(F)(F)F)cc4)c(=O)c3c(O)c12 653882114 DXGSMCYNNNOXLE-UHFFFAOYSA-N 550.363 6.736 5 1 KKBF C[C@@]1(c2cccc(C(F)(F)F)c2[N+](=O)[O-])c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962472295 FHJUNJMTMZGPAE-MXBOTTGLSA-N 603.553 6.533 5 1 KKBF COc1cc2c(cc1OC)[C@](C)(c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678080 OYCQHZJJWYTHHZ-MHZLTWQESA-N 573.524 6.118 5 1 KKBF O=[N+]([O-])c1cc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)ccc1OCc1ccc(F)cc1 962962685 TUUJCGRXYWSKHI-RUZDIDTESA-N 516.491 6.073 5 1 KKBF CCN(CC)c1ccc2cc([C@@]3(c4cccs4)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c(=O)oc2c1 963225864 BSCWQLHXDRROPD-GFRJDYCWSA-N 802.818 7.775 5 1 KKBF COC(=O)c1cccc(COc2ccc([C@@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc2)c1 963226719 POHANIVDKJLYBJ-QWOOXDRHSA-N 745.697 6.924 5 1 KKBF CC(C)n1cnc2c(N3CCc4ccc(O)cc4[C@@]3(CNC(=O)OC(C)(C)C)c3ccccc3[N+](=O)[O-])nc(Cl)nc21 963918010 XHGMBGRUUQKZCL-GDLZYMKVSA-N 594.072 5.505 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc2ccccc2c1)C1=C(COC1=O)N3 1772572090 KYSVELYCXLAYBA-GDLZYMKVSA-N 533.580 6.549 5 1 KKBF CC(C)=CCC/C(C)=C\[C@H](N1CCOCC1)N1[C@H](c2ccccc2)C[C@H](O)N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 1772598282 OZCYORJTHITAAN-PDHDCDMJSA-N 551.644 5.341 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@]1(C)C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 2356407949 QHUMOJKEVAPSCY-QGJGKKQESA-N 598.912 10.005 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356510528 CDQSVJNQVDTHSI-IRPJJVEVSA-N 600.884 8.729 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C)=C6CC)[nH]c45)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 2356525646 WSSDCOMNIRJABY-YOKWYATESA-N 843.166 13.416 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)[C@H](O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)[C@H](O)C1(C)C 2356620952 JVPASJUYZJKFHY-NAQJMGRXSA-N 600.884 8.489 5 1 KKBF COc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(=O)c3cccc(C)c3[nH]c12 26487048 UHHUHTIYOANXHB-UHFFFAOYSA-N 595.696 6.169 5 1 KKBF CCc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)[C@]1(C)C6=CC=C(C(=O)OC)[C@@H]1C(=O)OC)C(C)=C5C(=O)C4)[C@@H](CCC(=O)OC)[C@@H]3C 27627185 SYPZLMPHAXOBHY-WHRCFQHZSA-N 690.797 6.048 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 40164369 KBPHJBAIARWVSC-OMUOOEEESA-N 568.886 10.403 5 1 KKBF endogenous,in-man O=[N+]([O-])c1ccc(C2=NO[C@H](c3ccc(N4CCC(Oc5ccc(C(F)(F)F)cc5)CC4)cc3)C2)o1 42887448 NXQUGNXEMQVUTM-QHCPKHFHSA-N 501.461 6.120 5 1 KKBF CCN(C(=O)c1cn(-c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 49599897 WBNOOHNEEUBCNV-UHFFFAOYSA-N 665.761 6.169 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95543382 MSMPZIUSOLTPEU-PAVOIFRLSA-N 830.932 9.687 5 1 KKBF CC(C)(C)n1nnnc1[C@@H](NCCCCNc1ccnc2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 95590222 NOUMSBJPGVFDGH-OUTSHDOLSA-N 661.167 5.284 5 1 KKBF CCCCN(CCCC)CCNC(=O)c1ccc(CNC(=O)c2csc(-c3ccccc3[N+](=O)[O-])n2)cc1 104955841 XIHMZJLXALJSOY-UHFFFAOYSA-N 537.686 5.280 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCOC(C)C)c2cc1OC 105119392 CPAGVNMBPCCKAT-UHFFFAOYSA-N 582.702 5.113 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 139964453 KPTMOEWLVJTEEX-MGBGTMOVSA-N 609.723 6.018 5 1 KKBF CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5CC(=O)O)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C 150349626 RNSIVSFQOLRVNK-UHFFFAOYSA-N 698.729 5.876 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CC 166726700 CYLUAYZEXBVJNL-SDHKEVEOSA-N 608.739 7.128 5 1 KKBF COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(OC)cc(OC)c4c(O)c5c(=O)cc(C)oc5cc34)c2c1 169646483 NZZINGGEMVFDIM-UHFFFAOYSA-N 570.550 5.935 5 1 KKBF COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)[C@]1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(OC)cc54)c2C)O[C@@H]31 214974690 BTWUONYKONENGB-PIZIKKFZSA-N 608.687 7.518 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c(=O)oc(=O)c5c(C)c(cc6nc(cc1[nH]2)C(C=O)=C6CC)[nH]c45)[C@@H](CCC(=O)OC/C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238746499 IURGQGKYLXUTGP-HLPCSZMWSA-N 857.149 12.595 5 1 KKBF O=C1C[C@@H]2OCC=C3C[N@+]4(Cc5ccc(-c6ccccc6)cc5)CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64 253793185 WAQFJNKEGRGXNP-NCJXQCSPSA-N 501.650 5.475 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586922069 JBJVEXDSUFEDLX-PGUFJCEWSA-N 671.650 7.573 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(C)C 586922880 XZTUIKCXRYTCRE-ZOEWFLEUSA-N 889.983 10.568 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587037839 NUAFRPITZOXBEW-UHFFFAOYSA-N 594.099 7.353 5 1 KKBF C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587054302 JOBZXZSSBBXZGD-OAHLLOKOSA-N 501.373 7.898 5 1 KKBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c5ccccc5c5ccccc5c4[nH]2)cn3C2CC2)C1 587172305 FOWIDNKPMGSEMA-LJQANCHMSA-N 531.635 6.643 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c(C)cc4[nH]3)cc2)c(OC)c1 587222145 YILBROFGCPZONX-KXQOOQHDSA-N 670.722 8.004 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc(Cc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])[nH]c3cc21 587265635 WKPDHOGDIVGLHY-UHFFFAOYSA-N 636.529 5.389 5 1 KKBF COc1cccc(-c2cc([C@@H](C)Oc3ccc4c(oc(=O)c5ccccc54)c3C)nc3c2oc2ccccc23)c1 587364803 HUTTUUGCJMKKRY-HXUWFJFHSA-N 527.576 8.365 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(COc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 587548833 VUWMMKDDDVFKBV-SHQCIBLASA-N 548.345 5.999 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(OCc3ccccc3)c(I)c([N+](=O)[O-])c2)N1 587736711 BQTPPQNJGJYSAB-ZAMGYDSWSA-N 597.222 6.304 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2cc([N+](=O)[O-])ccc2Cl)o1 587857917 VYJYDZMHUAJJKP-UHFFFAOYSA-N 536.755 6.678 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C\CCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1 587959112 JACPBGSIWFFRAE-WWMAXSSBSA-N 502.746 10.724 5 1 KKBF Cc1cc([C@@]2(c3cccc(C)c3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963228990 GFVWZGXEQKTOKA-XPNCQOHCSA-N 700.704 7.081 5 1 KKBF CC(C)=CCC/C(C)=C/C[C@@H]1Cc2c(OCCCOc3ccc([N+](=O)[O-])cc3)cc(=O)n(CCCO)c2CC1(C)C 1857612807 QOLRTOUTNAOFPC-DPDHEPCESA-N 566.739 6.811 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)c(Oc3ccc(Cl)cc3Cl)c(Cl)c2)cc1 1911575341 VVAAOQGRTFWZTM-UHFFFAOYSA-N 508.166 6.802 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C 2356395446 RDUYXVUZPBWYNT-NHLBKSJWSA-N 939.416 14.899 5 1 KKBF CC(C)=CC[C@@H](C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)C(C)(C)O 2356681204 LGDWPFWIHIKTNI-PCQPQPBESA-N 867.265 11.704 5 1 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NCCc2c[nH]c3ccccc23)cc1 774081 CCIZDEHMTFMBMU-UHFFFAOYSA-N 526.505 5.108 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCc1ccccc1Br 4214240 BXBBYTDKAGEIFL-PKTZIBPZSA-N 532.391 5.416 5 1 KKBF COc1cccc2c(=O)c3c(OC)cc4c(c3oc12)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 84602463 SRWOEDAVVYEURV-KXVFYNJYSA-N 732.779 5.874 5 1 KKBF COc1ncccc1Nc1cc2nc3ccccc3n(-c3ccc(Br)cc3)c-2c/c1=N\C1CCOCC1 95573879 JZXZMUSHVCGDFL-WGPBWIAQSA-N 556.464 6.120 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2ccccc2C(F)(F)F)nc1-c1ccc([N+](=O)[O-])cc1 105175202 CBUIFUROHFIIOR-UHFFFAOYSA-N 575.469 6.632 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CCOCC6)CC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5c(F)c4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165253918 IECDSTDZNHNGQO-UHFFFAOYSA-N 972.556 9.760 5 1 KKBF C[N+]12CCN(CC1)[C@@]13c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c1c1c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c-6c6c-5c5c%20c%21c(c-1c(c%14%13)c1c%15c%18c(c%211)c1c%20c6c%17c%191)[C@@]532)[C@H]%11[C@@H]7%10)[C@@H]%12[C@H]9%16)c48 169354289 KHSILXMXIDDFSU-PSSDFTSMSA-N 823.849 14.206 5 1 KKBF CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC 169627178 MRYKVEPNJHWSQC-HCZPJJGMSA-O 714.986 10.182 5 1 KKBF Cc1cc(O)c2c(=O)c3c(O)cc(C)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 200191529 KMTCKAWBPYHEEN-UHFFFAOYSA-N 502.478 5.684 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 255191759 ABTRFGSPYXCGMR-YKWFSFJISA-N 552.887 11.743 5 1 KKBF CC(/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 255284713 YLUSVJDFTAATNS-ZJRXGRKVSA-N 600.884 8.970 5 1 KKBF CC[C@@H]1C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@+]8(C)C[C@H]7CCO)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 299822483 IPWNRZCTXLPXCU-OTWXPSEASA-N 602.867 5.551 5 1 KKBF O=C(O)[C@H]1[C@@H](c2nc3cccc([N+](=O)[O-])c3[nH]2)[C@@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 587009581 ABFGUXZYSRTRRR-CYCZDISDSA-N 505.956 5.101 5 1 KKBF CC[C@H]1CCc2c(sc3nc(-c4ccc(-c5nc6c([N+](=O)[O-])cc(Br)cc6[nH]5)cc4)nc(O)c23)C1 587038843 TXDRZLOZIQNIQT-LBPRGKRZSA-N 550.438 6.793 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)c1cc([N+](=O)[O-])ccc1O2 587578266 VQKDVMDOGDYXJO-VVFBEHOQSA-N 574.586 5.710 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C([N+](=O)[O-])=CC1=C(c3ccccc3C(=O)O)c3cc([N+](=O)[O-])c(O)c(Br)c3OC1=C2Br 587686136 SKRUFOYVMWIPEU-BFHBOCCVSA-N 794.178 7.067 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](/C=C/c2cccc([N+](=O)[O-])c2)(c2ccc3c(c2)OCO3)N1 587744040 CKHAKSOCDAYALR-IHEKBZIGSA-N 511.347 5.716 5 1 KKBF CNc1nc(Nc2ccc(C)c([N+](=O)[O-])c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C 653733726 VGYWCTKQNHPWDM-UHFFFAOYSA-N 571.594 5.309 5 1 KKBF COCCCN1CCc2ccc(OC)cc2[C@]1(c1ccc(Cl)cc1)c1oc2ccc([N+](=O)[O-])cc2c1C 961329333 YRMPVYJSTBBDKH-GDLZYMKVSA-N 521.013 6.498 5 1 KKBF C[C@]1(c2c3ccccc3cc3ccccc23)c2ccccc2C[C@@H](C(=O)O)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962713788 PKOTWGXXIJAGBP-PWPASLGISA-N 681.783 8.373 5 1 KKBF CCOC(=O)C(=O)C[C@@]1(c2ccc(OCc3ccccc3)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963031174 WNNBQYUBNLUONZ-ASVWIKLXSA-N 665.746 6.179 5 1 KKBF Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc3ccccc3cc2n1C 1857603457 MPDTVIFQRCWAOZ-UHFFFAOYSA-N 569.596 7.122 5 1 KKBF COc1cc2c(c(O)c1OC)CC[N@+](C)([O-])[C@H]2Cc1ccc(Oc2c3c(cc(OC)c2OC)-c2c(OC)c(OC)c(OC)c4c2[C@H](C3)N(C)CC4)cc1 1857635752 HFQOJUUHEQMBOG-GJVHOORPSA-N 728.839 6.781 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)C(=O)[C@H](O)CC1(C)C 2356792952 KDAAEIFGIUMDOQ-BAMNLDOISA-N 600.884 8.777 5 1 KKBF Cc1cccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5cc6c(C)cccc6nc45)cccc3cc12 26481110 PBXHVUVLLHRDTJ-UHFFFAOYSA-N 583.736 6.578 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(c6C)c1=O)[C@H](CC)[C@H]5C)c([C@@H](C)OC)c4C)[C@@H](C)[C@@H]3CCC(=O)OCCC 26576971 ITOMPCUHQDWCHD-CQCXPHNJSA-N 723.959 9.250 5 1 KKBF CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)c(C)c-6c(=O)n(C)c5=O)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@@H](C)OC 29335565 SHYXLTMMPSGUKZ-WEYGHZABSA-N 623.754 6.229 5 1 KKBF COc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4ccc(cc5nc2C=C5)[nH]4)C=C3)cc(OC)c1OC 49938058 ULXDJEJVJWXWHJ-UHFFFAOYSA-N 642.712 8.041 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82134647 YWKZPHFBWKVBFA-DVECYGJZSA-N 533.629 5.056 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O 85846552 UVCQMCCIAHQDAF-CWYPKRLBSA-N 741.154 12.434 5 1 KKBF in-vitro O=C1C[C@@](C(=O)NCc2ccccc2)(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(CO)cc2I)N1CC12CC3CC(CC(C3)C1)C2 95785446 BWLCOFIFWIQXPB-ZRROKBSJSA-N 719.620 6.436 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 253738326 QGWJKCPXMQKGGF-WLSPWBIASA-O 786.899 5.577 5 1 KKBF CN(C[C@@](C)(CCN1CC[C@H]2[C@@H](CCC(=O)N2Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1)S(=O)(=O)c1ccccc1 253917187 IEDCJTYQQDVHAW-WHNCFTFJSA-N 604.773 5.076 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053838 DWWBIPQUZNTATP-LOSJGSFVSA-N 566.401 6.958 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3c4c(nc5ccccc35)/C(=C/c3ccc(Cl)cc3)CC4)[nH]c12 587077437 SXSVWFWNYNGUGW-FYWRMAATSA-N 531.797 7.589 5 1 KKBF COc1cccc(-c2cc(F)cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2)c1 587160014 BZBILBSHBYXNNN-UHFFFAOYSA-N 572.548 7.327 5 1 KKBF COC(=O)[C@H]1[C@@H](C)[C@@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C 587526648 QLOCPYUJMCTYAD-PKBHXRIJSA-N 958.118 8.572 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(SCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 587542755 AZWDPTKURYFLED-SHQCIBLASA-N 553.514 7.314 5 1 KKBF COc1cccc(NC(=O)c2c(-c3ccccc3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)c1 587620616 FIIXVWQPJMWYJW-UHFFFAOYSA-N 572.599 5.813 5 1 KKBF COc1ccc(OC)c(Sc2ccc([N+](=O)[O-])cc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587846759 RLUOZIUZYAQTDD-YEBMWUKDSA-N 533.419 6.288 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943060 KBZRKRFKHLZYCX-IOYAEBLWSA-N 918.848 6.591 5 1 KKBF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 962647710 YGQAITDSNQIEGY-XMSQKQJNSA-N 527.282 5.691 5 1 KKBF COC(=O)[C@@]1(CC[C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CN(C(=O)OC(C)(C)C)CCC1=O 963228927 FOWXRQHQDJUCNP-MIPQNLGPSA-N 802.790 5.834 5 1 KKBF COc1ccc2c3c1O[C@@H]1[C@]34CC[N@+](C)(CC3CC3)[C@H](C2)[C@]42CC[C@@]1(OC)[C@@H](COCc1ccc(C)cc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c1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4207963 QWNWNUCGXVUYMM-NRSLUSSRSA-N 527.936 5.374 5 1 KKBF COc1ccc(F)cc1-c1ccccc1CNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F 45202369 MHESCAVMKWONJE-UHFFFAOYSA-N 514.435 5.544 5 1 KKBF O=C(Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1)c1ccccc1 82157880 TVPSJQIEGFPHDV-UHFFFAOYSA-N 576.656 5.170 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCNc1ccc([N+](=O)[O-])c3[nH]c4ccccc4c(=O)c13)C(=O)OC2 84707940 VQJWGOSWIJEXNZ-VXLYETTFSA-N 628.682 5.560 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85559259 LVYIJZGZVCNMPL-XXSGVDJXSA-O 829.133 12.349 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 85999959 YNNRPBRNWWIQPQ-GIHYEPJGSA-N 600.884 8.970 5 1 KKBF in-vitro O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1 95591298 HZOHAGHJLBCXBV-UHFFFAOYSA-N 621.785 9.892 5 1 KKBF CN1CCN(CCCNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3)cc2[N+](=O)[O-])CC1 165220108 UEVQEYYXIMBQIN-UHFFFAOYSA-N 904.962 8.648 5 1 KKBF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=C[C@H]4O[C@H]3[C@@H]3[C@@H]4[C@@H]4O[C@@]3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C 169347378 KUDVXUBNZGTBHL-NTANRJQQSA-N 718.799 5.641 5 1 KKBF O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCCN5CCCC5)cc4)nc3c2n1 198504264 SBFOAHZFNBRPAE-UHFFFAOYSA-N 644.776 6.237 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255219506 IHFACKVTKFGBBA-AEQAXKLNSA-N 618.899 7.924 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H](N)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cccc12 586943765 JUAFXVBKLDAAGX-LJAQVGFWSA-N 705.793 6.213 5 1 KKBF COc1ccc(Br)cc1NS(=O)(=O)c1cc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)ccc1Cl 586949584 ZQGRUXFQLMUTQB-UHFFFAOYSA-N 537.779 5.363 5 1 KKBF COc1cc(NC(=O)c2ccccc2Cl)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1OC 587056555 IXPWYDKMHZLASW-UHFFFAOYSA-N 662.054 7.435 5 1 KKBF Cc1cc(Cl)cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c12 587173035 RDDDSQWQFKUVGO-UHFFFAOYSA-N 729.187 8.958 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587206175 VNIWGMGYJYNWQY-UBRWKZKUSA-N 631.733 5.891 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(OC)c(OC)c(OC)c3)c(-c3nc4ccccc4n3C)c2c1 587620800 HFONJUAKAIZMJW-UHFFFAOYSA-N 643.678 6.132 5 1 KKBF CC(C)[C@H]1CC[C@H](C)C[C@@H]1Oc1ccc(O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)n1-c1cccc(Br)c1[N+](=O)[O-] 587937108 OIQLRLMUXCGTEC-DKKJSPGLSA-N 575.588 8.827 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@]2(c3ccccc3-c3ccc4c5c([N+](=O)[O-])cc6c7ccccc7c(=O)c7ccc(c8ccc2c3c84)c5c76)N1C(=O)OCC1c2ccccc2-c2ccccc21 962471266 CTUKIYDZCHPCEB-SRRCDSIWSA-N 871.905 11.678 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@]2(CCc3ccc([N+](=O)[O-])cc3CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962573285 NEISUNFPWZUOPH-KAODMTDESA-N 575.621 6.025 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@]2(CCCC(Nc3ccc([N+](=O)[O-])cc3)=C2Cl)N1 963177705 DJSMDYIRSAELFQ-KKSFZXQISA-N 516.303 5.808 5 1 KKBF NCCC[C@H](C(=O)O)[C@@]1(c2ccccc2-c2ccccc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221256 XCAQEZBQRXXQOE-RBOWOOJRSA-N 772.767 6.819 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2cc3ccccn3n2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227688 QSPQBDLEQXYOTB-XTEPFMGCSA-N 621.562 5.206 5 1 KKBF CCOC(=O)CSc1nc(O)c2c(n1)NC1=C([C@H]2c2ccc([N+](=O)[O-])cc2)[C@]2(CC(C)(C)C1)NCCc1ccc(O)cc12 963352157 JVKVATIDCCRQTB-QXNWPYRLSA-N 603.701 5.124 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCc2ccccc2F)c([N+](=O)[O-])cc1OC 775332 ASCWQMHAYNVWMO-UHFFFAOYSA-N 509.465 5.185 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4055849 YZPGFOKAYVZONQ-RSXGOPAZSA-N 535.984 5.683 5 1 KKBF CC(C)(C)c1ccc(CNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 4207864 OQKQMUORQJYYTG-AZGAKELHSA-N 535.984 5.683 5 1 KKBF C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccc([N+](=O)[O-])cc1 26742982 GMAIGIQFMVFLBZ-YLJVINNNSA-N 544.652 5.287 5 1 KKBF Cc1ccc(C(=O)NCCCN(C)CCCNC(=O)c2ccc(C)c3nc4ccccc4nc23)c2nc3ccccc3nc12 28766647 NDSLIBJBFSJAPI-UHFFFAOYSA-N 585.712 5.368 5 1 KKBF Cc1onc(-c2c3ccccc3nc3ccccc23)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(C)c1 44306172 UXSICKNVTSVGKK-UHFFFAOYSA-N 632.725 5.215 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(NCc3cccc(C(F)(F)F)c3)nc2-c2ccc([N+](=O)[O-])cc2)C1 82149184 OJXLRYTYKDUXTG-QZTJIDSGSA-N 527.547 6.333 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2cccc([N+](=O)[O-])c2)C[C@H]2C[C@@H]1C2(C)C 105163081 XAQBEMRACANWIC-AUUXCDECSA-N 529.597 5.193 5 1 KKBF COc1c(OC[C@@H](O)CN2CCCC2)cc2oc3cc(OC[C@H](O)CN4CCCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C 206914821 IWGLSJSAWCTFQS-SXOMAYOGSA-N 664.840 5.349 5 1 KKBF CCO[C@@H](C)c1nc(C)c(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)s1 587014868 SBERTJZEDBGBDI-AWEZNQCLSA-N 541.585 6.374 5 1 KKBF O=C(O)c1cc2[nH]c(CSc3nnc(-c4ccccc4F)n3-c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587153642 WTWYGIILZSPATL-UHFFFAOYSA-N 655.667 7.524 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)(F)F)cc3)c(CC3CCCC3)c2c1 587619477 GLJHTZLQPGBWSD-UHFFFAOYSA-N 589.592 7.184 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(OCC(F)(F)F)c2c1 587620677 XSAUHFGPAHGRSD-UHFFFAOYSA-N 535.500 5.802 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1 587859992 KSHLZSCQGYGKPM-UHFFFAOYSA-N 514.369 5.714 5 1 KKBF C[C@@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962478519 WISUSTLECMVLIP-PVAZPRTOSA-N 662.482 6.592 5 1 KKBF CC1(C)CC2=C([C@H](c3ccccc3[N+](=O)[O-])Nc3ccccc3N2)[C@@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962648917 YXMONDXVASVILS-XBRXZERJSA-N 597.763 7.890 5 1 KKBF CC(C)c1ccc(C2=C[C@@]3(N[C@H](C(=O)Nc4ccc5[nH]c6ccccc6c(=O)c5c4)Cc4ccccc43)c3cc(N)ccc3O2)cc1 963014731 JVFGVTPPATUVBA-HQLCXMBOSA-N 618.737 7.217 5 1 KKBF O=C(O)[C@H]1Cc2ccc(O[P@](=O)(O)OCc3ccccc3)cc2[C@H](c2c3ccccc3cc3ccccc23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963077605 OYOSGTRFMXMQNN-QYLQWWOOSA-N 761.767 10.039 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C)C(=O)NCCCC 72128024 ULLWZCPMDSOVEQ-SYBRLPANSA-N 663.816 6.172 5 3 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C(=O)NCCCC)c1ccc(-c2ccccc2)cc1 158657948 OPKXZCVOIRTENR-GWRSVMHXSA-N 801.985 9.192 5 3 KKBF COc1ccc(-c2noc(-c3cc4c(cc3[N+](=O)[O-])OCO4)c2C(=O)NC(C)C)cc1OCc1ccccc1 776446 ZVESTVJPCQITIJ-UHFFFAOYSA-N 531.521 5.371 5 1 KKBF CC(C)=CCc1c2c(c(O)c3c(=O)c4c(oc13)oc1c3c(c(O)cc14)OC(C)(C)C=C3)CCC(C)(C)O2 15206058 IXYLLIPWMHYUJE-UHFFFAOYSA-N 502.563 6.900 5 1 KKBF biogenic,in-vitro CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27178968 UKWDIDHJGAGPJX-UHFFFAOYSA-N 548.571 5.177 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 27200923 OELJDZHXQRKFMR-LJAQVGFWSA-O 581.740 8.104 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCNCCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27520228 PGCKQBLIVWMPFF-UHFFFAOYSA-N 620.709 5.761 5 1 KKBF O=C(NC(=S)N1CCc2c(OCCCCCOc3ccc(Cl)cc3)cccc21)c1ccc([N+](=O)[O-])cc1 43123195 OLQLTUSVVNFEPC-UHFFFAOYSA-N 540.041 5.954 5 1 KKBF COc1cc2c(c3oc4c(C)cccc4c(=O)c13)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82140026 WJPRDRIKAUVCAO-NNRIDPSWSA-N 716.780 6.174 5 1 KKBF C[C@@H]1[C@@H](NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 82148143 GJZSPGCVCBVAJG-IHJXWSBQSA-N 529.597 5.193 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85559060 ZSFYWBZFSCNSCP-SSJGOQHKSA-O 831.149 12.573 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85561209 USXHOMQYEIIXBH-RXUMEYOCSA-O 833.165 12.797 5 1 KKBF endogenous,in-man COc1cc2oc(=O)ccc2cc1[C@@H](C=C(C)C)c1c2c(c3c(c1O)c(=O)c1ccc(O)c(OC)c1n3C)C=CC(C)(C)O2 85561959 ZWXOIPZATSFFPY-JOCHJYFZSA-N 595.648 6.509 5 1 KKBF endogenous,in-man CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@H]1C(C)=CCCC1(C)C 85882562 WGIYGODPCLMGQH-RGFHBPQBSA-N 536.888 12.628 5 1 KKBF endogenous,in-man COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3cc(O)c4c(c31)Oc1c(OC)cc3c(c1O4)[C@H](C2)[N+](C)([O-])CC3 85908104 DJJSAIRLTRARJX-PRJXJSFWSA-N 594.664 6.627 5 1 KKBF O=C(NN1C(=O)/C(=C/c2ccc(Cl)cc2)S[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 103217105 USSRBDXCPGTNPH-FQWZWQHVSA-N 542.016 6.875 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1 103286217 AYMBGUWKCGBISU-MUUNZHRXSA-N 567.086 5.042 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 113154653 FJOCMTHZSURUFA-GCDUZBLISA-N 568.930 12.787 5 1 KKBF Cc1cc(=O)oc2cc(Oc3nc(Nc4ccc(N5C(=O)[C@H](CN6CCN(c7ccccn7)CC6)S[C@@H]5c5ccc([N+](=O)[O-])cc5)cc4)nc(N(C)C)n3)ccc12 150584688 QAQWJCIKYXYNNX-DYKQPOOOSA-N 786.875 6.161 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccc2[nH]cc(CCCN3CCOCC3)c2c1 165363440 MFSKLDLKLFAFDF-UHFFFAOYSA-N 962.570 8.733 5 1 KKBF CSc1ccc(-c2ccc(Cn3ccc4cc(C(=O)N[C@@H](C)c5ccc([N+](=O)[O-])cc5)ccc43)cc2)cc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c1ccc2oc3ccccc3c(=O)c2c1)(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1 299828876 HLYJZNLEINAZNN-AQOUDTPCSA-N 594.641 6.324 5 1 KKBF COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4COCc4cc6ccccc6o4)[C@@H](C2)[N@+](C)(CC2CC2)CC[C@]315 473183260 RUMHRQROJLSXMB-UZMMPWJLSA-N 556.723 6.027 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8ccccc8c8ccccc8c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913708 RSEAFTARIGNLNM-FCBVRHQUSA-N 668.875 6.774 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@H](c2cc3oc(=O)ccc3cc2[N+](=O)[O-])N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963090894 SLXICRXVYVCNHH-MSEJLTFDSA-N 608.650 7.094 5 1 KKBF COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@@]1(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c31)=Cc1[nH]c(c(C)c1C(C)=O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2 963176545 IOPLASYWKXQYRX-BCQDFQTISA-N 874.357 4.810 5 1 KKBF CC(C)Oc1ccc([C@]2(c3ccc(NC4=NCCN4)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963234063 MAHUCJPWFMZDQO-VVXVWDIVSA-N 798.809 6.919 5 1 KKBF COC1=C(c2ccccc2OC)Oc2ccccc2[C@@]12c1c(cc([N+](=O)[O-])c(O)c1[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC1c2ccccc2-c2ccccc21 963239140 OGEPEMZRDQFPQD-UNHQYKRWSA-N 757.708 7.129 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@@H](O)C[C@@]1(C)O 2356706764 SKUYMQDJUIKEAR-CDZNQINXSA-N 586.901 9.598 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CC[C@@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](CC=C(C)CO)C1(C)C 2356726270 SVZOVYPHOOQVFZ-QWKHHPMFSA-N 705.124 13.715 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2F)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 2482722 HSEHAMJQWBUUTO-UHFFFAOYSA-N 545.401 5.613 5 1 KKBF CCOc1ccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4209540 QRUAPUJVGBNOSX-UKILVPOCSA-N 528.392 5.751 5 1 KKBF COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2[N+](=O)[O-])c(OC)c1 26004490 YNRKOETTZMCNDE-UHFFFAOYSA-N 513.270 5.902 5 1 KKBF COc1ccc(CN(C)CCCc2cccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)c2)cc1OC 26493406 UNCAYYXFSFKPFR-UHFFFAOYSA-N 565.670 6.024 5 1 KKBF N=C(c1ccc(Cl)cc1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1 26507412 AMROTWYKDOGHJC-UHFFFAOYSA-N 550.207 5.891 5 1 KKBF COc1ccc2[nH]c3ccc4c[n+](CCN5CCC(C6CCN(CC[n+]7ccc8c(ccc9[nH]c%10ccc(OC)cc%10c98)c7)CC6)CC5)ccc4c3c2c1 28763616 XLZGCGPLPFIHPY-UHFFFAOYSA-P 718.946 7.978 5 1 KKBF CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 36286856 LCSLDZZBWHBLFA-UHFFFAOYSA-N 517.520 5.203 5 1 KKBF COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2 43524513 UIBKRGGPQHCWQG-FIRIVFDPSA-N 551.595 5.854 5 1 KKBF COc1cc(C[C@@H]2CCCC[C@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC 82149018 XRIPWOSGXFVJPA-YVEFUNNKSA-N 602.232 6.004 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 105164750 RNVMBMVUIMJGFS-UHFFFAOYSA-N 595.578 5.697 5 1 KKBF CCOc1ccc(CCNc2ncc(C(=O)N(CC)Cc3ccccc3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1OC 105185765 DMIKMSSEDHLHAO-UHFFFAOYSA-N 555.635 5.776 5 1 KKBF CCC1=C(C=O)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)[C@@H]5C(=O)OC)[C@H](CCC(=O)OC)[C@H]4C)c(C)c3CC 257545269 SRYLBVVSGTUXQR-HWVJKLMQSA-N 622.722 6.307 5 1 KKBF CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(Sc4nc5ccccc5s4)c([N+](=O)[O-])c3)[nH]c2c1 587039547 YRCZYPIDSLEGIY-UHFFFAOYSA-N 511.610 5.149 5 1 KKBF O=c1c(Cl)c(Cl)cnn1C12C[C@H]3C[C@@H](CC(Cc4nc5cc([N+](=O)[O-])c(Cl)cc5[nH]4)(C3)C1)C2 587087162 ILYZUKZBQOLQSS-VLQRZLKFSA-N 508.793 5.526 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Cl)cc(Cl)c4[nH]3)c-2cc1F 587173314 XXRFXBXUKKSJFU-UHFFFAOYSA-N 749.605 9.303 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cc(Br)cc(F)c4[nH]3)c-2cc1F 587173330 YEKAMJXQBSHWDY-UHFFFAOYSA-N 777.601 8.898 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCc1ccccc1 587225644 UESSOPBDUMJLJO-VSGBNLITSA-N 699.562 5.115 5 1 KKBF O=C(O)c1ccc(-c2ccc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c([N+](=O)[O-])c2)cc1F 587556214 VWASRDJZNUKFRR-OZXSUGGESA-N 501.422 5.508 5 1 KKBF COc1cc(C[C@]2(Cc3ccc(C)cc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc([N+](=O)[O-])c1O 587576810 PTWWUUNOWLJDNZ-VIZCGCQYSA-N 527.529 5.509 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)F)c(C(=O)c3ccc(Cl)cc3)c2c1 587620661 WZUXSYMYHWVZHT-UHFFFAOYSA-N 535.912 5.708 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(COc2ccc([N+](=O)[O-])c(C)c2)cc1 587859227 DBFRDRFNYCSYOO-UHFFFAOYSA-N 526.376 6.740 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 962965567 LIBQVRRGZLNRNE-GWPLJJNUSA-N 810.298 8.712 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@]2(CCCSc3ccc(Br)cc32)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218538 SVQPCULYNFTEIM-NDOVKIIASA-N 732.565 7.361 5 1 KKBF CCOc1c(Cl)ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1F 963228469 RXQSRUSBWJGOJN-LSYYVWMOSA-N 678.025 6.750 5 1 KKBF O=c1nc(N2CCC[C@@]3(CCCCN3CC3CCCCC3)C2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857618789 QVFJKOQEGXUQHT-DEOSSOPVSA-N 524.609 5.989 5 1 KKBF CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCCN4CCOCC4)c3c2)cc1 1857759831 MUDZETPJBPHYFM-BQYQJAHWSA-N 509.675 7.161 5 1 KKBF O=C1CS[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 1645230 OEAHDHOTBUXGEA-GDLZYMKVSA-N 520.570 5.740 5 1 KKBF O=C(NCc1cccc(OC(F)(F)F)c1)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2 4080096 OMJKBLTWLUZLHC-GMAHTHKFSA-N 563.872 5.284 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1cccc(OC)c1OC 4216869 WTTYTWCODZGWEC-XNMGPUDCSA-N 543.617 5.002 5 1 KKBF CC1(C)C[C@H]2C[C@](C)(CN2CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5C[C@@]6(C)C[C@@H]5CC(C)(C)C6)cc4nc3c2)C1 26495933 LOEIWKVNAZFMBP-FHMMRVKWSA-N 623.886 7.846 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc5ccc6cccc7ccc3c5c67)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 64550007 AHSUETVPEKJRGY-NVNCCIFVSA-N 599.639 7.123 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)C(CCC(=O)OC)=C4C)c(C)c3CC 85773596 HZMBVPJIALHIHF-UHFFFAOYSA-N 548.687 7.457 5 1 KKBF COc1cc(/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@H]23)OCO4)cc(OC)c1OC 95537529 VSWKUFZPNQWTLX-KCIZRZKISA-N 754.745 5.708 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2)cc1OC 95540055 BLZOWHPWNDULPJ-PLHLDHHCSA-N 791.083 8.672 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3cccs3)c2cc1OC 105121892 OKWLGQLJEDLDNT-UHFFFAOYSA-N 564.668 5.170 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N[C@@H]4CCCC[C@@H]4C)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 105190501 BEVZZUVXDRNOMP-GAJHUEQPSA-N 531.638 6.850 5 1 KKBF NC1CC[N+](Cc2ccccc2)(C(=O)[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1 150564020 FVCBAAGJGGQNHN-UNUMGTSPSA-O 766.841 5.841 5 1 KKBF COc1cc2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150628002 KTFUVVLUGPZBSV-LEWJPLCPSA-N 702.753 5.866 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4ccc(NCC(F)F)nc4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165360467 CKNDPOKDYBXWPO-UHFFFAOYSA-N 908.469 8.856 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)CCC1 169636655 YSGAYBLYIWOPCW-PIPIZOEUSA-N 660.892 7.369 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O 255209316 FJRIGPREPNIRNO-ZWXLRWTASA-N 602.900 8.569 5 1 KKBF CC(=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 255269510 SZCBXWMUOPQSOX-WEAGUZPUSA-N 600.884 8.970 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587077030 PLSLRJQBXZRXTL-UHFFFAOYSA-N 575.964 6.933 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587142256 QBQWRTAUCQLVLV-SJCJKPOMSA-N 555.788 6.156 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587199511 GDWHVMIFOOVCRY-HKBQPEDESA-N 557.694 8.599 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)cc2)c(OC)c1 587217675 DGHDYEPPEWBUIP-PGUFJCEWSA-N 735.591 8.458 5 1 KKBF Cc1cc(O)c2c3c1c1c(CO)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c56)c41)[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351748 JKHOGLYVURAKCC-LWOWNENESA-N 748.671 7.337 5 1 KKBF CCCCc1oc2ccc([N+](=O)[O-])cc2c1[C@@]1(c2ccc(O)cc2)CC(=O)c2ccc(O)c(CCC)c2O1 587471187 OPMSOZOMXWZQKW-PMERELPUSA-N 515.562 6.956 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(-c3ccc(F)c(C(=O)O)c3)cc2[N+](=O)[O-])N1 587722638 ZFYOMYGULWUNSL-KPWVOAKYSA-N 503.299 5.624 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C(=O)OC(C)(C)C)c3c([N+](=O)[O-])cccc23)N1 587753949 XFKQVSTXUVQPMG-YUNKPMOVSA-N 504.356 5.858 5 1 KKBF O=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccc([N+](=O)[O-])cc23)CC1 653802180 FHZIKJFGQCKXSQ-UHFFFAOYSA-N 558.560 6.669 5 1 KKBF CN(C)c1ccc([N+](=O)[O-])cc1[C@@H]1c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962398986 BRWLJZPOWFNILO-IHLOFXLRSA-N 564.598 5.406 5 1 KKBF O=C(O)[C@H]1Cc2cccnc2[C@@]2(CCc3ccc([N+](=O)[O-])cc3CC2)N1C(=O)OCC1c2ccccc2-c2ccccc21 962573281 NEISUNFPWZUOPH-HKFHRXRESA-N 575.621 6.025 5 1 KKBF CCOC(=O)C[C@@]1(Cc2ccccc2[N+](=O)[O-])c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963006599 ANKOPFRBBGJMGW-QCDSWUKFSA-N 576.005 5.272 5 1 KKBF C[C@@H](Sc1nc(O)c2ccccc2n1)C(=O)Nc1ccc([C@@]2(C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963230897 JGCSJPUHXYLHRQ-MKSFHFJVSA-N 842.843 7.501 5 1 KKBF CSc1ccc([C@]2(CCc3ccccc3SC)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963234050 LWXKYEDQDYFKGQ-FJOUAFLFSA-N 777.877 8.789 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)(C)O 2356424494 QEATXFNUGGVKMK-CXJIWNDPSA-N 664.924 7.034 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC(C)=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C 2356681012 BBIJUXNHOYRCKI-OGBYROOVSA-N 719.151 13.817 5 1 KKBF Cc1cc(O)c2c3c(c4c5c(cc(O)cc5c13)O[B-]1(Oc3cc(O)cc5c3c(c3c6c(c(O)cc(C)c65)C(=O)c5c(O)cc(C(C)C)cc5-3)O1)O4)-c1cc(C(C)C)cc(O)c1C2=O 2356805140 VEKWODMEAWFCJL-UHFFFAOYSA-N 839.638 10.498 5 1 KKBF CCCCCCN(C(=O)CCCN1C(=O)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)[C@H](C)C(=O)NCCCC 72128026 ULLWZCPMDSOVEQ-ZORMNXRFSA-N 663.816 6.172 5 3 KKBF O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc(Cl)c([N+](=O)[O-])cc23)CC1 13538375 QCGJNSJMSPESJH-UHFFFAOYSA-N 504.934 5.338 5 1 KKBF CO[C@@H](COCCCCCCCCCCC(=O)c1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 13602603 JBIKARTVZIORPO-VWLOTQADSA-O 516.636 5.252 5 1 KKBF NCCCCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27638167 JIVXBRHPEIGKDV-INKHBPHZSA-N 516.476 7.210 5 1 KKBF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN(C)[C@@H](c2ccccc2)C2CCCCC2)[C@@H]1c1cccc([N+](=O)[O-])c1 38357557 TWNAUTMQNPBBFJ-CHEQPDMZSA-N 561.679 6.640 5 1 KKBF O=c1c2cc(Br)ccc2nc2c3c(-c4ccc([N+](=O)[O-])cc4)cc(-c4ccc([N+](=O)[O-])cc4)nc3ncn12 49766717 ZFLOTSWDPVXMBO-UHFFFAOYSA-N 569.331 5.704 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85560610 SUACBSWYGWBPFC-GPUJSUHJSA-O 809.143 12.464 5 1 KKBF endogenous,in-man CC(C)=C[C@@H]1C[C@](C)(/C=C/c2cc(O)c3c(=O)c4cccc(O)c4oc3c2O)Oc2c1ccc1c(=O)c3c(O)ccc(O)c3oc21 85798104 QSAFXQIKPWJREW-PXSUVHAMSA-N 620.610 7.038 5 1 KKBF endogenous,in-man COc1ccccc1CCNC(=O)c1cnc(N[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)nc1-c1cccc([N+](=O)[O-])c1 105164598 GZJUFKWFDCHAJE-YNGFEMSNSA-N 529.641 5.516 5 1 KKBF CN(C)CCn1c(=O)c2ccc(NCCCCCCCCCCCCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccccc6c(=O)c3c45)c3c(=O)c4ccccc4n(c1=O)c23 150541414 BEHQICUFYSTACC-UHFFFAOYSA-N 867.064 5.993 5 1 KKBF O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-n2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc32)c1 169307536 OONFZBRZWOTLPV-UHFFFAOYSA-N 537.519 7.025 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 238742119 DOFYAVLOCYRMIV-JSFJPZALSA-N 622.722 6.313 5 1 KKBF CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@+]1(C)CC1CC1)[C@H]2O5 473183385 XJMJYCQXHDYCMY-FPQPTYHCSA-O 537.120 5.632 5 1 KKBF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)nc1-2 587048523 WVUABJICQJHZGW-NTMALXAHSA-N 541.934 5.218 5 1 KKBF CC(C)CCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587227663 ZIPFPCANYXLSEE-DEOSSOPVSA-N 533.028 7.531 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(OC(F)F)cc3)c(C(=O)C(F)(F)F)c2c1 587617172 BJTSFWUWKPKKNB-UHFFFAOYSA-N 585.463 5.899 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c([N+](=O)[O-])cc1OCc1ccccc1 587743673 BECCRIZMLVGDIJ-SHACYNPGSA-N 501.352 5.708 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2C(=O)Oc3ccccc3C2=O)N1 587751187 LDMZFZVWTUDFIX-KDUFHSKASA-N 567.411 5.838 5 1 KKBF CCOC(=O)c1cc(-c2ccc(Br)cc2)n(-c2cccc(Br)c2[N+](=O)[O-])c1-c1ccccc1 587937790 YDUDOUHGKFVXSQ-UHFFFAOYSA-N 570.237 7.421 5 1 KKBF CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@]1(CCC[C@H]1Cc1ccccc1[N+](=O)[O-])N2C(=O)OC(C)(C)C 962706607 JRDCIAPNKCERRG-XYQOHPTNSA-N 524.589 5.623 5 1 KKBF CCOC(=O)CCCC[C@@]1(c2ccc(CC3CCC4(CC3)OCCO4)cc2)N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963024044 QNLCBVUZDGHZME-FQDNZFBXSA-N 727.902 7.677 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NC[C@H]2CC[C@H](O)CC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(F)(F)C3)CC2)cc1Oc1c[nH]c2nccc-2c1 1772585653 HOSBWWFZNONMAQ-BPGAUYIHSA-N 890.410 8.345 5 1 KKBF Cc1ccc(-c2nc([C@H](c3c[nH]c4ccccc34)c3c[nH]c4ccc([N+](=O)[O-])cc34)cc3c2[nH]c2ccccc23)cc1 1857747079 NGKAKNWLMBJHQQ-MGBGTMOVSA-N 547.618 8.743 5 1 KKBF COc1cc(-c2c(Cc3ccc(O)cc3OC)c3oc4cc(=O)c(O)cc-4cc3c3c(OC)c(O)c(OC)cc23)ccc1O 2356542370 PTMMKFWQIZCSTA-UHFFFAOYSA-N 596.588 6.166 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O[C@H]1O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O 2356761337 YOTMSGULIKMYJV-IDKIGMONSA-N 927.361 13.422 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1Br 4214255 NPMGBAXQVRJCHN-ZEQRLZLVSA-N 548.434 5.705 5 1 KKBF C[N+]1(CCO[P@](=O)(O)OCCCCCC2CCCCCCCCCCCCCC2)CCOCC1 29134594 RLZOGXOIKVEBDH-UHFFFAOYSA-O 504.713 7.248 5 1 KKBF CCCOc1ccccc1C[N+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OCCC 49771357 LXMBFDTVWSEIPZ-UHFFFAOYSA-N 781.224 10.276 5 1 KKBF CCC(=O)N1CCN(c2ccc(-n3c(=O)n(C)c(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 72148889 WZIOHGSMWQVWIY-UHFFFAOYSA-N 638.650 5.530 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)[C@@H](O)[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 85882830 RNQDFWZVKBSPOZ-OLVBZKPCSA-N 584.885 9.518 5 1 KKBF in-man CC[C@@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@H]1C)c([C@@H](C)OC)c6C)[C@@H](C)[C@@H]5CCC(=O)OC)c(=O)n(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c(=O)c4c3C 95613052 ZIPORMKZHGQFTJ-PIAQXXDWSA-N 837.862 9.976 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)c5cccc(C)c5[N+](=O)[O-])CC4)CC3)nc(NC[C@@H](C)O)c2cc1OC 105109669 BNZMPJPQARZMIB-HSZRJFAPSA-N 634.778 5.595 5 1 KKBF C[C@@H]1[C@@H](Nc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3ccc([N+](=O)[O-])cc3)n2)C[C@H]2C[C@H]1C2(C)C 105198189 LJMLXDFVXRXJTG-SNMWEKIMSA-N 580.541 8.632 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(C)CCN(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C 150528649 OQUTWZMKZVSDQT-QGRQJHSQSA-N 961.949 11.372 5 1 KKBF Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1 299829708 HWHUCMMGDVGAHQ-BGLCANLKSA-N 582.579 8.346 5 1 KKBF O=c1oc2ccc3ccccc3c2cc1-c1cc(-c2ccc(Br)cc2)nc(Cc2ccc(F)cc2)n1 473114944 PNFKOJCZXAOKNO-UHFFFAOYSA-N 537.388 7.563 5 1 KKBF O=C(CSCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)Nc1ccc(C(F)(F)F)cc1 587113400 JAAZKOVHWUXLSL-UHFFFAOYSA-N 619.577 6.736 5 1 KKBF C[C@H](O)[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587263953 INIDYRPXLXNBPU-YBTHPKLGSA-N 562.436 5.324 5 1 KKBF COCCOc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1[N+](=O)[O-] 587264585 GMYRNEFDTHOBQM-UHFFFAOYSA-N 567.510 5.445 5 1 KKBF Nc1c([C@@]2(c3ccc(Cl)cc3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)oc2cc([N+](=O)[O-])ccc12 587328365 JWJLEFFOJXSGOG-IRPSRAIASA-N 544.922 6.724 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1c1ccc(F)cc1 587329230 XNVFOAVOFQLOMB-BDYUSTAISA-N 524.331 7.049 5 1 KKBF CCOC(=O)c1cc(C(=O)OCC)n(-c2c(-c3ccc(OC)c(OC)c3)[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc23)n1 587621127 OPMOXNDIUGVOMQ-UHFFFAOYSA-N 693.691 5.109 5 1 KKBF COC(=O)c1cccc([N+](=O)[O-])c1COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587747618 QXHJSYANNMDNSO-LFPIHBKWSA-N 529.362 5.486 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587748906 BMQJGQLSHPBBJW-CANCMXDXSA-N 511.347 5.803 5 1 KKBF COC(=O)c1ccccc1Oc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1[N+](=O)[O-] 587749494 YRBQROFBXDXWPU-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF CCOc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1Oc1nn(C)cc1[N+](=O)[O-] 587752342 RHXPHUAMKWTVTD-LAJNKCICSA-N 505.344 5.045 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)Cc1cc(O)n(-c2cccc(Br)c2[N+](=O)[O-])c1O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587936828 LKFUMPGPBVDSOA-AHNXDODVSA-N 886.831 6.143 5 1 KKBF Cc1c([C@]2(c3ccccc3)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)oc2ccc([N+](=O)[O-])cc12 963834038 ZSJBUAXIJRMWSN-MGBGTMOVSA-N 529.596 7.147 5 1 KKBF CC(C)COc1ccc(C[C@H](NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccc(Cl)cc4)cc3)CN2C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772614055 ZKNAHYKQJAJEGN-MPRBNCHYSA-N 855.794 7.593 5 1 KKBF N[C@H](Cc1ccc(NC(=O)Nc2ccc(/N=c3\c4ccccc4[nH]c4cc([N+](=O)[O-])ccc34)cc2)cc1)C(=O)O 26846473 JRVLBQYHJBYXTO-XMMPIXPASA-N 536.548 5.060 5 1 KKBF CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n(Cc3ccccc3F)cc(-c3nc(C(C)(C)C)co3)c(=O)n12 27323896 PUMDQJFTFGAXSD-UHFFFAOYSA-N 634.712 6.886 5 1 KKBF COC[C@H]1C[C@@H](COC)[C@H]2N(Cc3ccccc3)[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O 27553993 PXQOOUNOEKBFMN-BMWGZYMZSA-N 584.676 6.228 5 1 KKBF CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(=O)[C@@H]5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C=O 27554697 MGQKKRHHJZGYDX-UFPZPJHESA-N 608.695 5.917 5 1 KKBF CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3cccnc3)c21 28525378 FXLPENMGAQYENY-UHFFFAOYSA-N 619.748 5.943 5 1 KKBF CCCCNCc1ccc(-c2nc(CN(C(=O)Nc3cc([N+](=O)[O-])ccc3F)C3Cc4ccccc4C3)cs2)cc1 49917972 UPGAJSVPMHWCOH-UHFFFAOYSA-N 573.694 6.949 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 100735901 DMASLKHVQRHNES-XTEIERSZSA-N 552.887 11.577 5 1 KKBF CCCCOCCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 104964974 NNYITDZJJSGBMT-DEOSSOPVSA-N 612.705 5.273 5 1 KKBF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N[C@@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2ccc([N+](=O)[O-])cc2)C1 105175864 JRIWZUXVUBQCDM-CNFSIHLWSA-N 505.663 6.185 5 1 KKBF CC[N@@+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@]1(c3ccccc3)CC[C@H](C(=O)O[C@@H]3C[C@@H]4CC[C@H](C3)[N@+]4(C)CC)c3ccccc31)C2 254043372 LIIILPIXOYWUHW-JEYXVXIESA-N 600.844 6.256 5 1 KKBF CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N@@+](C)(Cc3ccc(Cl)cc3)C2)cc1 254132264 LIZKSKBJHZXOMQ-YIOYQQSNSA-O 608.159 5.269 5 1 KKBF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]1)C(=O)OC2 586915362 KKLVTSUOHPMAQL-HAVNEIBRSA-N 646.652 6.660 5 1 KKBF CCNC(=O)c1ccc(-c2ccc(Cc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cc2)cc1F 587147229 HKDLVVWLTGUNQW-UHFFFAOYSA-N 627.628 6.992 5 1 KKBF N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2c3ccccc3c3ccccc3c2[nH]1 587180955 UOORMKOKNXWESZ-LJQANCHMSA-N 605.217 6.027 5 1 KKBF Cc1nn(Cc2ccccc2-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)c(C)c1[N+](=O)[O-] 587268092 WZSCDRQPLYITEL-UHFFFAOYSA-N 570.553 5.819 5 1 KKBF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc([N+](=O)[O-])ccc1N1CCC(C(F)(F)F)CC1 587558550 WYYMJANFCIVRBM-DHLKQENFSA-N 514.456 5.782 5 1 KKBF CCOC(=O)c1c(-c2ccc(Cl)c(Br)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587616574 FAWXSLQIKOQHGG-UHFFFAOYSA-N 608.854 6.145 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)N1 587694243 PTTSCSUMGJBEKP-VERVWZFWSA-N 510.190 6.629 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(c2cc(O)ccc2C[C@@H](C(=O)OC)N1C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 963363440 DGIXREYVGFQONH-UWLMIFALSA-N 992.142 11.236 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCC(C)C)[C@H](O)[C@@H](O)[C@@H]2O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356425543 HHINJQKIQDURLW-LGGYDPKWSA-N 927.361 13.089 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCc2ccc(F)cc2)c([N+](=O)[O-])cc1OC 774541 LMHSNOWHUKBFBA-UHFFFAOYSA-N 525.920 5.699 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@H]([N+]5(C)CCCCC5)[C@H](OC(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1 17611657 GVEAYVLWDAFXET-WAFUZQRUSA-N 572.875 6.111 5 1 KKBF COC(=O)c1cc(C(=O)c2cc(NC(=O)CCn3c4ccccc4c4c5c(c6c7ccccc7[nH]c6c43)C(=O)NC5)cn2C)cn1C 26717056 CCRCRSXDKXZDGK-UHFFFAOYSA-N 626.673 5.396 5 1 KKBF Clc1ccc2c(c1)nc1cc(Nc3ccccc3)/c(=N/CCN3CCOCC3)cc-1n2-c1ccccc1 27637214 SSVYXPIGDQWUQE-WGPBWIAQSA-N 510.041 5.760 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85559003 HGZLPPYISDUHEM-NCKDAWIZSA-O 805.111 12.016 5 1 KKBF endogenous,in-man O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1cccc([N+](=O)[O-])c1 105162919 JNGMMYLVCHHMFB-UHFFFAOYSA-N 551.481 5.341 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 163185365 SCXXRIKXNLKKJX-VEUJMSPMSA-N 901.202 12.247 5 1 KKBF O=C1[C@H]2[C@@H](C(=O)N1CCCCN1CCN(c3ccc(Cl)cc3)CC1)[C@@]1(c3ccccc3)C(=O)[C@@]2(c2ccccc2)c2c1c1ccccc1c1ccccc21 169299975 VAWOSJDTOWTKRO-ZNXSGUOESA-N 730.308 8.019 5 1 KKBF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc([N+](=O)[O-])cc45)cc3)cc2)cc1 169688985 SDVVSJQTYKFAFR-UHFFFAOYSA-O 505.558 5.139 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@]4(OC)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 238777499 CHAUKHXAPAWILQ-NKOLOEDLSA-N 917.245 13.654 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)ccc1Sc1nc2ccccc2s1 587035503 QUNAOLDZOWBYPT-UHFFFAOYSA-N 528.369 6.570 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587199707 KPWPJIRFFABDHW-HKBQPEDESA-N 559.670 7.389 5 1 KKBF COc1cccc(-c2cc(COc3ccc4c(oc(=O)c5ccccc54)c3C)nc3c2oc2ccccc23)c1 587366516 SBJZMADLWPYQEI-UHFFFAOYSA-N 513.549 7.804 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587578719 XCBPUNTUTZNGEG-GGXMVOPNSA-N 513.502 5.899 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3O)c(C(=O)c3ccc(Cl)cc3)c2c1 587618810 WBLFNUMMPHNREJ-UHFFFAOYSA-N 578.002 6.143 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587754643 ZQQFVQGROCQHLS-COAWANHVSA-N 567.411 5.572 5 1 KKBF CC1(C)COC(CCCC[C@]2(c3c4ccccc4cc4ccccc34)NCCc3cc(-c4ccccc4)ccc32)OC1 962664885 KWXNJKQVFSGNSN-KDXMTYKHSA-N 555.762 9.009 5 1 KKBF Cc1cccc([N+](=O)[O-])c1[C@]1(C)c2ccoc2C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963199062 OZUFOZRJKLKQDL-HVNZXBJASA-N 538.556 6.020 5 1 KKBF COC(=O)COc1ccc2c(c1)OC(C)(C)C[C@]21c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219361 HLYRECUZWQIVLJ-SXSCYYOBSA-N 739.690 5.826 5 1 KKBF O=C(O)CCCC[C@@]1(c2cc(F)c(F)c(F)c2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963233898 KYKVWEXJDTZMFI-RGJYROARSA-N 753.614 6.914 5 1 KKBF CCOC(=O)CCCCCC[C@@]1(c2cc(F)ccc2F)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240571 QTHVCSYBLIWOAX-FRQQJOPASA-N 773.742 7.895 5 1 KKBF O=C1Nc2ccc(F)cc2[C@@]12N[C@H](c1ccccc1)[C@@H](c1ccc(Br)cc1)[C@@]21CNc2c(cccc2[N+](=O)[O-])C1=O 1857581743 GFLBTLPMQOLKKO-SKTIGWRFSA-N 613.443 6.067 5 1 KKBF CC(=CCC[C@H](C)[C@@H]1CC[C@]2(C)CC3=C(C)CC[C@@H]3C(C)=CC[C@H]12)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 2356849074 HQRWJLJJNJHPJB-VNEIESLPSA-N 550.696 8.522 5 1 KKBF CCCCNC(=O)[C@@H](C1CCCCC1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C 158661883 LSGFMRYMOXYROI-IOLBBIBUSA-N 788.987 6.265 5 3 KKBF COc1cc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc(OC)c1 2481688 VRAIUDFAUPCTTL-UHFFFAOYSA-N 542.375 6.213 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4207306 BVFLYXKEKYYIMP-UPVQGACJSA-N 574.815 5.436 5 1 KKBF C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccccc2)CCCCC1 26577305 YIVURXAOLPNGNO-HKBQPEDESA-N 553.663 6.217 5 1 KKBF CCCCCCn1c(=O)c2c3nc(cc4nc(cc5[nH]c(cc6[nH]c2c(c6C)c1=O)c(CC)c5C)C([C@@H](C)OCCCC)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC 28254997 JSLMVHHLHJHMIH-PUFWETDBSA-N 735.970 9.164 5 1 KKBF COc1ccc([C@@H](c2ccc(OC[C@@H](O)CN3CCCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28563055 RDOHASXHDLRQHK-WJVKJDHCSA-N 517.669 7.017 5 1 KKBF C[N+](C)(CCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49783924 VTRPHMRAFGTDGI-UHFFFAOYSA-N 634.821 5.989 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccc(F)cc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64573032 SPVLXLKDUQTNJT-RYNFHTSCSA-N 579.584 5.452 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85563658 JVDHUVBREDGBHS-LTJMKADPSA-O 857.187 13.129 5 1 KKBF endogenous,in-man CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3ccc(Cl)cc3)C2)cc1 95560369 LIZKSKBJHZXOMQ-SFAOOPHBSA-O 608.159 5.269 5 1 KKBF COC(=O)c1ccc2nc3n(C)c4ccc(C(=O)OC)cc4c(NCCCNC(=O)Nc4ccccc4)c-3c2c1 103142057 VXRZOBMUHRPPNK-UHFFFAOYSA-N 539.592 5.028 5 1 KKBF CCc1ccc(CCNC(=O)c2c(-c3ccc(OC)c(OCc4ccccc4)c3)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 104325395 UDUGLBTXAGPAOH-UHFFFAOYSA-N 621.646 6.768 5 1 KKBF COc1ccc(CCNc2nc(NCCCCNC(=O)c3cccc(C)c3[N+](=O)[O-])nc3cc(OC)c(OC)cc23)cc1 105119313 XSBVEERUGZLUHG-UHFFFAOYSA-N 588.665 5.149 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)Nc1cc3c(cc1-2)N[C@@H](c1cccc([N+](=O)[O-])c1)c1c-3[nH]c(=S)[nH]c1=O 150540344 RUGZHXXWBSLLRW-VXKWHMMOSA-N 626.636 5.359 5 1 KKBF COc1ccc(Cc2ccc(OC)c([C@H]3S[C@@H]4C(=NO[C@@H]4c4ccc(F)cc4)N3c3ccc([N+](=O)[O-])cc3)c2)cc1[C@@H]1S[C@@H]2C(=NO[C@@H]2c2ccc(F)cc2)N1c1ccc([N+](=O)[O-])cc1 150620222 XVTUKPZGODDSDY-YCKFMZLNSA-N 914.969 10.800 5 1 KKBF O=C(CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)NCCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccc([N+](=O)[O-])cc4)ncnc32)[C@H](O)[C@@H]1O 169686044 ZFNZVZIAJSVIGK-FUWSKEDMSA-N 932.969 5.088 5 1 KKBF Cc1c2ccccc2c([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2[C@@H](C(N)=O)c2ccccc2)c2ccccc12 195514531 FBJNMZKOMXNOGE-XFBWMNOSSA-N 620.503 6.137 5 1 KKBF CC(=O)OC/C(=C\C(=O)O)C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]1(O)[C@@H](C)CC(=O)CC1(C)C 238765609 SSYNBGOGEBNNKP-DDPBAYPXSA-N 536.709 6.771 5 1 KKBF COc1cc(OC)c([C@H](c2ccccc2)c2c(O)c(OC)c3oc4c(OC)c(OC)c(OC)cc4c(=O)c3c2O)cc1OC 238789125 MXMUATJQXJBKCH-QHCPKHFHSA-N 604.608 5.598 5 1 KKBF NC(=O)[C@H](c1ccccc1)N1O[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]1c1c2ccccc2c(Cl)c2ccccc12 299814229 RSHYOUWYBGZAQZ-DYTOPAQESA-N 612.085 6.873 5 1 KKBF CCCCc1cc(=O)oc2cc(OCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)ccc12 586917434 BTMZWYFRTIRACI-UHFFFAOYSA-N 602.599 6.873 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(CNCc4ccco4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587231950 IVSBTJICNPGWRT-UHFFFAOYSA-N 557.562 6.395 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c(Cc3c(C)nc4ccc(C(=O)O)cc4c3Cl)c2c1 587619028 YNDMZQMEBBJKBZ-UHFFFAOYSA-N 595.033 5.993 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C)c([C@H]3CCCCCN3C(=O)OC(C)(C)C)c2c1 587621461 VHECJODLRPWRMA-OAQYLSRUSA-N 558.657 6.046 5 1 KKBF O=C(O)c1cc2[nH]c(/C=C/c3ccc(OCc4ccccc4)cc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587784321 PWIYXTTTZLGNTH-OVCLIPMQSA-N 580.596 7.594 5 1 KKBF COc1cc(-c2ccc(Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c(OC)c2)ccc1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 653778430 DBKMBMVRTDJQGS-UHFFFAOYSA-N 652.714 8.921 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2cccc(F)c2)(c2cnc3ccccc3c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963218315 RESNNWIPNSJOHW-ROUMXBAISA-N 726.673 7.448 5 1 KKBF CC(=O)OC[C@@]1(c2ccc(F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221021 JOWGNBYAQWOBGU-IPZQJPLYSA-N 671.590 5.415 5 1 KKBF Cc1ccc2c(c1)C[C@H](CC(=O)O)N(C(=O)OC(C)(C)C)[C@]2(C)c1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1 963855062 QQAZGFYICFJZMF-VOIUYBSRSA-N 603.388 6.464 5 1 KKBF COC(=O)c1c(Br)c(OC)cc(O)c1CSC[C@@H](Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)C1=NOCCO1 27657843 MRGBDARDZKENAD-QGZVFWFLSA-N 639.506 5.056 5 1 KKBF O=c1[nH]c(=S)[nH]c2c1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(-c3ccccc3)nn(-c3ccc([N+](=O)[O-])cc3)c1N2 42889280 UTICLAYXRSAGMN-LJQANCHMSA-N 539.533 5.339 5 1 KKBF O=C1c2ccc(Br)cc2[C@](OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 72126298 BHGUKCNSTKOKTI-AREMUKBSSA-N 557.828 5.657 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@H]1O[C@]1(C)CCC=C(C)C 86021096 KAOPTJGOSUTKJR-ZJARJJBZSA-N 552.887 12.149 5 1 KKBF endogenous,in-man C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 100076290 PROPHBCDMQAJMH-UFPZPJHESA-N 606.679 6.299 5 1 KKBF endogenous,in-man CC(C)(C)C(=O)OCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21 103246563 IPRMDHWDQMGATK-UHFFFAOYSA-N 616.675 6.277 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)NCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 103284298 ABXPWBXTSHZRFJ-JGCGQSQUSA-N 594.712 5.201 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6COC6)CC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165344759 DFRKUIJVEDVAOU-UHFFFAOYSA-N 919.933 7.851 5 1 KKBF COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC 199430243 MGYNRIYGDOFIPG-UHFFFAOYSA-N 678.727 5.030 5 1 KKBF CC(=O)Oc1c(O)cc2oc3cc(O)c(C/C=C(/C)CO)c(O)c3c(=O)c2c1C/C=C(\C)CCC=C(C)C 238789746 AVQWXSBFVYGLLH-XXGRXQMWSA-N 522.594 5.705 5 1 KKBF CC1=CCCC(C)(C)[C@H]1/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@H]1C(C)=CCCC1(C)C 255260348 QABFXOMOOYWZLZ-RUMQEHCNSA-N 536.888 12.318 5 1 KKBF CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O 255286525 YZHIJCLHPFRXMT-HUITWBMXSA-N 723.139 13.239 5 1 KKBF in-vitro CC(=C/C=C/C=C(C)/C=C\C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)/C=C/C=C(C)\C=C\[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 257537749 RZEVGLVRLUDYEA-CDHXBMSBSA-N 600.884 8.970 5 1 KKBF endogenous,in-man CC(C)=CCC[C@H](c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 586897770 JHWVITFWCJAVND-USMKDIOHSA-N 652.718 10.174 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(Br)cc(F)c2[nH]1 586948320 GUSSRUGPKZYEAD-UHFFFAOYSA-N 505.325 5.149 5 1 KKBF Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc(Sc5nc6ccccc6s5)c([N+](=O)[O-])c4)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587038342 RFGLPDKZCWEBTG-UHFFFAOYSA-N 669.770 6.498 5 1 KKBF Cc1nc(N2CCCCC2)sc1[C@]1(c2ccc(Cl)c([N+](=O)[O-])c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587375633 NIIJYLZDUJJEQF-FREGXXQWSA-N 594.064 7.151 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc([N+](=O)[O-])ccc1I)(c1cn(C[C@H]3CCCCN3C)c3ccccc13)O2 587386054 HPBJZFDZWMGVCP-UKPGIYTDSA-N 650.517 6.438 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(F)(F)F)c(C(=O)c3ccc(C)cc3)c2c1 587619127 ZUGPTKHWYAACJS-UHFFFAOYSA-N 533.484 5.444 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3F)c(CCC3OCC(C)(C)CO3)c2c1 587619260 FMJVIWQOQJJGIT-UHFFFAOYSA-N 583.638 6.023 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1 587859676 GTWIYMPZTQTNLU-UHFFFAOYSA-N 500.342 5.406 5 1 KKBF O=[N+]([O-])c1cc([C@H]2c3ccccc3C[C@@H]3CN(c4ccccc4)CCN23)ccc1OCc1ccc(Cl)c(Cl)c1 962626169 GJZNZXBMJCNCSI-NJHZRGNWSA-N 560.481 7.317 5 1 KKBF O=[N+]([O-])c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3ccc(Cl)cc3Cl)cc(Cl)cn12 1857613505 HGHUOPGHOHUOMG-UHFFFAOYSA-N 528.826 6.328 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1OC(=O)CCCCCCCCCCC(C)C 2356405852 GNAOUFRTLQOISP-PRUJIKBCSA-N 803.090 10.620 5 1 KKBF COc1ccc(C=CC=CC=CC=CC=CC=CC=CC(=O)Oc2cc(CCCC(C)C)cc(OC)c2CCCCCCCCC(C)C)cc1 2356674542 MEMAZGJOGGJEFC-UHFFFAOYSA-N 678.998 12.568 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC[C@H](O)C1(C)C 2356688170 QOPRSMDTRDMBNK-UXMGRTHOSA-N 568.886 10.547 5 1 KKBF CCO[C@@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@]2(OCC)c1ccc(C)cc1 28654264 TVSWOSIKELBANT-VSGBNLITSA-N 620.511 7.114 5 1 KKBF O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cccc2ccccc12 29227513 NAARJKKDZKRFBW-CONSDPRKSA-N 572.621 5.585 5 1 KKBF COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(N)(=O)=O)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 73310549 FGHXYBDKNGHQRJ-NDEPHWFRSA-N 533.606 5.149 5 1 KKBF COc1cc2nc(N(C)CCN(C)C(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105113405 NJUALQNOSQZVDI-UHFFFAOYSA-N 621.138 6.047 5 1 KKBF COc1cc2nc(NCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105122423 OGGLNWYFEFCIRT-UHFFFAOYSA-N 607.111 6.070 5 1 KKBF CCCCCc1nc(-c2cnc(N[C@H]3C[C@@H]4C[C@@H]([C@@H]3C)C4(C)C)nc2-c2cccc([N+](=O)[O-])c2)oc1C 105190597 XKWXPCIDHOKLGA-KGNCDSPYSA-N 503.647 7.231 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cc5cc[nH]c5cc4F)c3)CC2)=C(c2ccc(Cl)cc2)C1 165323602 KKIIISNATJRGKJ-UHFFFAOYSA-N 885.459 9.404 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)c(C)c4[C@H](C)O)C(C)=C1CC(C)(C)C 238755054 PJIRFFAKGWFLAR-UWROSAJRSA-N 813.140 12.975 5 1 KKBF CC(C)=CCC/C(C)=C/CC/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 263635945 BIWLELKAFXRPDE-OKPVNCCOSA-N 540.920 13.386 5 1 KKBF c1ccc(-n2c3c/c(=N/CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1 299818804 COPWAEZGZMPZRB-NXKIGICWSA-N 556.758 7.749 5 1 KKBF COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586956871 XZKVVMIPXAMHDS-UHFFFAOYSA-N 659.676 6.272 5 1 KKBF Brc1ccccc1CC(Cc1ccccc1Br)c1nc2cc3nc4ccccc4nc3cc2[nH]1 586976921 RGVZSPFLLSIYBA-UHFFFAOYSA-N 572.304 7.753 5 1 KKBF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587041517 WOLSZVNTUDJPSC-QFIPXVFZSA-N 559.600 5.827 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3Cl)c(NC(=O)CCC(=O)O)c2c1 587617816 KGIRIEGYNPLLLI-UHFFFAOYSA-N 572.983 5.009 5 1 KKBF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1[N+](=O)[O-] 587867237 YICZKHINMFIEAO-UHFFFAOYSA-N 566.945 6.319 5 1 KKBF CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC 685933199 AXVXRSYUPGYFSL-YTQNTMQJSA-O 857.187 13.129 5 1 KKBF endogenous,in-man COc1cc2c(cc1OC)[C@@](C)(c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962678077 OYCQHZJJWYTHHZ-HHHXNRCGSA-N 573.524 6.118 5 1 KKBF COc1cccc2cc3c(nc12)[C@]1(NCC3)c2ccccc2-c2ccc3sc4ccccc4c4ccc1c2c34 963070459 VGEZVCATSUMYBT-DHUJRADRSA-N 520.657 8.183 5 1 KKBF CSc1ccc(/C=C/c2ccc3nc4c(oc5ccccc54)c(NCCN4CCN(C)CC4)c3c2)cc1 1857638911 YIZZDLVEHMISST-BQYQJAHWSA-N 508.691 6.686 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CC(O)=CC(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C(=O)[C@H]2C 2356560929 KCFRNDIDVVXHEM-FVNZYIGWSA-N 582.869 10.760 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1 27110199 FWBROTGHCXONFI-LVZFUZTISA-N 557.562 6.990 5 1 KKBF O=c1ccc2cnc3ccc(-c4ccc5ccccc5c4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1 64539481 XEHKSPDBEPTVLK-UHFFFAOYSA-N 550.584 6.788 5 1 KKBF COc1cccc(Cn2ccc3cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)O 72123534 ZWJHUQODGCJTPT-UHFFFAOYSA-N 646.622 7.442 5 1 KKBF COc1cc2c(c3oc4c(F)cccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 82151044 YEMGKJCZJHUNIB-RIMNBUPESA-N 720.743 6.005 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85561139 CEJUIQBITPKHHY-OWEZASBCSA-O 807.127 12.240 5 1 KKBF endogenous,in-man CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(Br)cc2)N=C(SCc2ccccc2)N1 102271403 HCLJQFJPRXXBAD-QHCPKHFHSA-N 537.439 6.204 5 1 KKBF CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)CC1 103279510 LPOSRGYOEAUFJY-UHFFFAOYSA-N 510.594 5.109 5 1 KKBF O=C(N[C@H](CSCc1ccccc1)C(=O)NCC1CCCCC1)c1csc(-c2cccc([N+](=O)[O-])c2)n1 104961015 FKGXXTBVCWCEHO-HSZRJFAPSA-N 538.695 5.447 5 1 KKBF O=C(N[C@@H](CSCc1ccccc1)C(=O)NCc1cccc(OC(F)(F)F)c1)c1csc(-c2ccccc2[N+](=O)[O-])n1 104961388 KUJVYXDEXDOMND-QFIPXVFZSA-N 616.643 5.965 5 1 KKBF COc1ccc2c(=O)c3c(OC)cc4c(c3oc2c1)[C@@H](OC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C)[C@@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)C(C)(C)O4 150621659 RSNPRYCRSBOTQC-SHTGVZGESA-N 732.779 5.874 5 1 KKBF O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 169314534 IODFOBPZJQDETA-MKYOLNSUSA-N 559.553 5.590 5 1 KKBF CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@H](CCC(=O)O)[C@@H]4C)c(C)c3[C@H](C)OCc1cccc(I)c1 254134089 KNYYYFVBCXZQSZ-XAJLNHFYSA-N 768.696 9.646 5 1 KKBF O=[N+]([O-])c1ccc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)cc1 299840474 XGFUPPFLSVGZKU-MHZLTWQESA-N 623.649 7.093 5 1 KKBF Cc1cc2[nH]c([C@H]3[C@H](C(=O)O)[C@]4(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C4(Cl)Cl)nc2cc1[N+](=O)[O-] 587009704 BSLZGPKYCIAASY-CXDKZYLESA-N 519.983 5.409 5 1 KKBF Nc1ccccc1-c1ccc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)cc1 587250173 JMPKWUORQXUGDG-UHFFFAOYSA-N 539.547 6.761 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@@]1(C4)Oc2cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O4)[C@@H](CCC(=O)OC)[C@@H]3C 587305814 ATDOFOKQWRBORO-UZDLXQGASA-N 965.069 7.417 5 1 KKBF O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](CCSc2ccc(Br)cc2)(c2cccc([N+](=O)[O-])c2)N1 962711914 SYYBHVKEYXVJPX-LADGPHEKSA-N 599.400 6.540 5 1 KKBF C[C@@]1(c2ccc([N+](=O)[O-])cc2Cl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1 963024279 UMQNEWUFXHGRHB-BKMJKUGQSA-N 524.360 5.798 5 1 KKBF COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(Br)cc1)c1oc2cc([N+](=O)[O-])ccc2c1N 963070390 UKPRQVSHJYWMAT-MHZLTWQESA-N 545.393 5.680 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)=C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=C1C(C)=CC=CC1(C)C 2356512087 MSJNXGZSUAPJJA-PSXMRANNSA-N 548.855 11.129 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356522110 WWUKNXCHIOGECP-MOPKALDDSA-N 618.899 7.924 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=C[C@@H](CCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 2356648165 POVGDUDBCMCUCT-SKTQYNNNSA-N 903.295 10.258 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=C(C)CO)C1(C)C 2356706982 XTGXOIOSCAYUME-TXNRERHPSA-N 881.292 11.642 5 1 KKBF COc1cc(-c2onc(-c3ccccc3F)c2C(=O)NCCCN(C)c2ccccc2)c([N+](=O)[O-])cc1OC 2482296 AYXCIZVFHRQYMI-UHFFFAOYSA-N 534.544 5.329 5 1 KKBF CC1(C)CCc2c(c3ccccc3c3nc4cc(Nc5ccccc5)/c(=N/c5ccccc5)cc-4n(-c4ccccc4)c23)O1 26189723 HSRRXPQJKMSWSW-ZSJGZSGZSA-N 572.712 9.363 5 1 KKBF COc1cc2c3c(cc4cc(OC)c(OCc5ccccc5)c(OC)c4c3c1)N(CCCN(C)C)C2=O 27102718 FFQYOVYHDDCRTG-UHFFFAOYSA-N 500.595 5.510 5 1 KKBF CCO[C@@]1(c2cc(OC)c(OC)cc2Cl)Oc2ccc(C)cc2C2=NN(c3ccc([N+](=O)[O-])cc3Cl)S[C@]21OCC 28654310 BGHJDQDOCFQTIP-WUFINQPMSA-N 620.511 7.114 5 1 KKBF CC(=O)Nc1cc(-c2ccccc2)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2cccc([N+](=O)[O-])c2)S3)s1 28823794 DKARSVCQWLXQEX-MYKKPKGFSA-N 651.532 8.385 5 1 KKBF COc1ccc2c(c1)c1c3c[n+](CCCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c7c6)c6cc(OC)ccc6n8C)CC5)CC4)ccc3ccc1n2C 95539820 CTVRWAZIYFVGAO-UHFFFAOYSA-N 761.027 8.389 5 1 KKBF COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc2nc3ccccc3nc12 103284253 PJURIAOICQDPLT-QUIJNWHWSA-N 605.559 5.261 5 1 KKBF COc1ccc2[nH]c3c(C(=O)NCC(=O)O)cc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8cc(C(=O)NCC(=O)O)c9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 150601447 SESLYTLBDSLCGS-UHFFFAOYSA-P 921.068 5.607 5 1 KKBF COc1cc2nc(N3CCC(CCCC4CCN(C(=O)CCCc5ccc([N+](=O)[O-])cc5)CC4)CC3)nc(NC[C@@H](C)O)c2cc1OC 163924949 STWPYRPKHLGGIW-RUZDIDTESA-N 662.832 5.996 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc(N)c(Cl)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165421611 NVXVPRZACWNLRZ-UHFFFAOYSA-N 879.864 8.381 5 1 KKBF O=[N+]([O-])c1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6/C=C/CCCCN6[C@@H]43)C5)nccc12 169304263 CUSQBMIHIAALDG-IWUKNMPOSA-N 593.772 6.764 5 1 KKBF CCCCN(CCCC)C[C@@H](O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc12 169338972 SDNWOEXPDRLNKY-XMMPIXPASA-N 543.411 7.552 5 1 KKBF O[C@H]1CC[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c%21c2c2c4c4c6c6c(c%117)c%12c7c%14c%11c%12c%15c%18c%14c%20c%21c%15c2c2c4c6c7c%11c2c%15c%14%12)=C2C[C@]4(CC[C@@H](O)C[C@]94C(=C%17C%19)[C@@H]%10[C@@H]%16%13)[C@H]([C@H]85)[C@@]23C1 169367768 LSJSESLTYNKSAE-ZGVPIICXSA-N 872.938 14.166 5 1 KKBF COc1cc2c(=O)c3c(O)c(OC)c(O)c([C@H](c4ccccc4)c4cc(OC)c(OC)cc4OC)c3oc2cc1O 205701838 CTJHUUJBMILTDR-XMMPIXPASA-N 560.555 5.286 5 1 KKBF C/C=C1/C[N@+]2(C)CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8(C)C/C7=C/C)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 255222723 KJHAQFGXJGTJHM-OBLXDZEGSA-N 582.836 6.418 5 1 KKBF COc1ccc(-c2nnc(-c3ccc4nc([C@@H](NC(=O)c5ccc([N+](=O)[O-])cc5Cl)C(C)C)[nH]c4c3)o2)cc1 587053508 FWVCLVBNNJQIAR-QHCPKHFHSA-N 546.971 5.977 5 1 KKBF O=C(O)c1cc2[nH]c(CNc3ccccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587062806 WKBGUKBKKXPDBR-UHFFFAOYSA-N 511.921 6.110 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587113903 NRWVYPJORVUVLK-UHFFFAOYSA-N 608.528 8.323 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4cccc([N+](=O)[O-])c4[nH]3)c2o1 587186826 VYWXGKHDSAVMRO-UHFFFAOYSA-N 542.131 5.339 5 1 KKBF Nc1cc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)c2ccccc2n1 587254468 UWUYIVHIGAULLY-UHFFFAOYSA-N 514.497 5.642 5 1 KKBF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2cc(O)ccc2-c2c3cccc4c3c(c3cccc1c23)-c1ccc(O)cc1C4=O 587405607 XPKWTHWDVXKSLB-QNGWXLTQSA-N 561.593 7.396 5 1 KKBF CCCc1c(O)ccc2c1O[C@H](c1ccc(Oc3ccc(S(=O)(=O)N4CCCCC4)cc3[N+](=O)[O-])c(OC)c1)CC2=O 587490776 YRJFAWOBLXMBLB-NDEPHWFRSA-N 596.658 5.935 5 1 KKBF Cc1cc(O)c2c3c1c1c(C)cc(O)c4c(=O)c5c(O)cc(O)c6c7c(O)cc(O)c(c7c3c(c41)c56)[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587533198 OQMSWHGGVHDPFO-WBCKFURZSA-N 676.677 7.793 5 1 KKBF Cc1c(C(=O)Nc2cccc([C@]3(C)N[C@H](C)Cc4ccc(F)c(Br)c43)c2)cccc1[N+](=O)[O-] 587749004 ZKYJVMLAWUYOMW-PWECECGKSA-N 512.379 5.855 5 1 KKBF Cc1c(OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc2c(=O)c3ccc(OCC(=O)N[C@@H]4CCCC[C@H]4C)cc3oc12 653837772 AFAUQZHYDHLWHR-KYVQNOJUSA-N 548.680 5.402 5 1 KKBF CN(C)C[C@](C)(c1ccccc1)[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231794 YVEFKBJSUTVBDZ-XXYQTQSASA-N 666.687 6.030 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2C(c2ccccc2F)(c2ccccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239269 OVCLQQFOAZFVOB-HKBQPEDESA-N 693.615 7.039 5 1 KKBF O=C(/C=C/c1ccccc1)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1 1772622904 BDOWOEXBFLRGBF-WOJGMQOQSA-N 602.694 5.570 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(C(C)(C)C)cc1 4215668 LDNMWUOYWCLBPR-RPBOFIJWSA-N 500.039 6.876 5 1 KKBF N[C@H](C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1 28638892 IOKUPDSNXRQGAR-ITNCCAMPSA-N 654.601 7.395 5 1 KKBF COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1 73330450 FQPHYQSKNCIXFL-HKBQPEDESA-N 614.680 6.599 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562631 APYSSUSAYQRESE-VZWUYPTESA-O 865.251 14.025 5 1 KKBF endogenous,in-man CC(/C=C/C=C(C)/C=C/[C@]12O[C@H](CC1(C)C)C[C@@]2(C)O)=C\C=C\C=C(C)\C=C\C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 85955019 YMNKXGQZDVGTFM-XXHZEDQISA-N 600.884 8.970 5 1 KKBF in-man COc1ccc(-c2coc3cc(Oc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4C(F)(F)F)ccc3c2=O)cc1 98067417 JLVRVRUNJPWOTA-UHFFFAOYSA-N 502.357 6.096 5 1 KKBF CN1[C@H]2CCC[C@H]1CC(NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)c3ccccc13)C2 150600757 MHNNUCFPEURPIX-SVBPBHIXSA-N 758.901 6.830 5 1 KKBF CC(C)[C@@H]1[C@H](O)C[C@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 169358172 CSAXWNVQLFZOIN-SJRHJLQOSA-N 876.929 17.746 5 1 KKBF CCCC[C@H](C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CCCC 169359508 KVAYGODBHUQGIV-XHZCKAMJSA-N 775.878 5.515 5 1 KKBF CCOC(=O)c1nc(Nc2cc(Oc3ccccc3Br)cc([N+](=O)[O-])c2)c2ccccc2n1 299819877 BYLLWJKVDKDTOF-UHFFFAOYSA-N 509.316 6.013 5 1 KKBF CN(C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)N[C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 299868122 QXCGEAKTAPVTEY-RXGYLRSASA-N 576.653 5.310 5 1 KKBF C[C@]12CC[C@@H]3c4ccc(O)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1 474607912 KMUCTAPQLOLMHH-STDWZSPESA-N 524.561 5.522 5 1 KKBF Cc1ccc(-c2nc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)cs2)o1 587016085 GECOSQSHLXJIDB-UHFFFAOYSA-N 535.537 6.537 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3ccc(OCc4ccccc4)cc3[nH]2)ccc1Sc1nc2ccccc2s1 587038866 UFXLXJAQLKUZFR-UHFFFAOYSA-N 510.600 7.478 5 1 KKBF CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)c1 587049035 NKUREELJJAAXSZ-VOTSOKGWSA-N 506.744 5.278 5 1 KKBF O=[N+]([O-])c1c(Br)ccc2nc(-c3ccc(Oc4ccc(F)cc4Br)nc3)[nH]c12 587159058 LTHONLAHPMBZEX-UHFFFAOYSA-N 508.101 5.990 5 1 KKBF CC(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172655 JIGGQHUWDZHXSH-UHFFFAOYSA-N 722.752 8.199 5 1 KKBF COc1cc(C=O)ccc1OC[C@@]1(c2ccc([N+](=O)[O-])cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587343413 STOBTHBFUQVWBH-DGPALRBDSA-N 543.503 5.594 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)s3)c(C(=O)C(F)(F)F)c2c1 587619503 HVPGDHDGPFJNNT-UHFFFAOYSA-N 539.513 5.667 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1cc(OCCCC(=O)O)ccc1-c1c3cccc4c3c(c3cccc2c13)-c1ccc(OCCCC(=O)O)cc1C4=O 587790770 GJLPXEHYOROGEE-ZHVXHGELSA-N 800.677 9.400 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)Cc1cc(O)n(-c2c([N+](=O)[O-])cc(Br)c(F)c2C)c1O 587943252 SCXFWOAVAUUFAR-CNIBCPKSSA-N 918.848 6.591 5 1 KKBF COc1ccc([C@H]2C[C@]3(c4c(OC)cc(OC)cc4O2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963217251 PMBNPFSONFJVNZ-KIZROMPSSA-N 789.750 7.262 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(F)ccc(C(F)(F)F)c2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221977 KCLYKRGBPFLACC-HOFKKMOUSA-N 685.514 6.855 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2ccccc2)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224747 MSJJDPNNWYDKED-VCTRWQRLSA-N 677.588 6.859 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(Cl)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772657314 IODFXJPIHMAKHA-BHVANESWSA-N 785.706 8.207 5 1 KKBF C/C=C1/C[N@+]2(C)[C@@H]3Cc4c([nH]c5ccccc45)[C@]2(c2ccc4c5c([nH]c4c2)[C@@H]2C[C@H]4C[C@H](CC)[C@@H]2N(CC5)C4)C[C@H]1[C@H]3C(=O)OC 1857754458 RTCQHYVWHLCKPV-FNYBEJQYSA-N 615.842 6.793 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c2CC(=O)c6c5C)C(CC(C)(C)C)=C4C)c([C@H](C)O)c3C)[C@H]1C 2356838380 LZLGZHFBGHVYOU-AENKNVQRSA-N 799.113 12.721 5 1 KKBF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 2356852349 UOSYVFRWBOOBRZ-GSLIJJQTSA-N 516.646 5.259 5 1 KKBF C[N+](C)(C)[C@H]1CCC[C@@H]1O[P@@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 58592101 XHDNROSBCNATKW-CALLCAODSA-O 510.720 7.641 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@@]1(C2)[C@@H](c2ccccc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64549732 HXMKDDKWRMCIPU-RYNFHTSCSA-N 561.594 5.313 5 1 KKBF COc1cc2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(NC[C@@H](C)c3ccccc3)c2cc1OC 82125769 ZBZCPKZOEATZQZ-HXUWFJFHSA-N 528.613 5.097 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95611974 FBMLVNDXALQUNW-QOCJCYEASA-N 746.770 7.346 5 1 KKBF COC(=O)CCCCCCC(=O)Nc1ccc([C@@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 95785106 YHQJONDVAGHIEI-XJUMWGMHSA-N 735.859 9.707 5 1 KKBF C/C=C1/C[N@+]2([O-])CC[C@@]34c5ccccc5N5C=C6[C@H]7C[C@H]8[C@@]9(CC[N@@+]8([O-])C/C7=C/C)c7ccccc7N(C=C([C@H]1C[C@@H]32)[C@H]54)[C@@H]69 255209844 FRXSZXSQYMYLSZ-NBVQBIFJSA-N 584.764 6.154 5 1 KKBF CC(C)=CC[C@@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC[C@H](C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C)C(C)(C)O 255225802 LGDWPFWIHIKTNI-TUUKLCLDSA-N 867.265 11.704 5 1 KKBF CCCc1cc(=O)oc2cc(O[C@H](C)c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(Cl)cc12 587078486 SDOVEHYEYGEEEQ-MRXNPFEDSA-N 637.044 7.697 5 1 KKBF Cc1onc(-c2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587078762 AUDWEOMVUIRAQO-UHFFFAOYSA-N 505.638 5.114 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)[C@@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 587347159 OKCCWPNEWYHYPL-SJWFBNMYSA-N 820.918 10.037 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587578302 VWTNVVNOSLVWBP-DHIFEGFHSA-N 533.540 5.759 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)OC1=C(Cl)[C@@]3(c4ccccc4C[C@H]4CN(c5ccccc5)CCN43)c3ccccc3C1=N2 962642627 UVBONYCDTCFGGQ-CAQRMWTPSA-N 561.041 6.563 5 1 KKBF Cc1ccc([C@]2(COC(=O)c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c3)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1 962770802 TZYVCZQBCJHNEL-UCGGBYDDSA-N 662.577 5.810 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2nc(N3CCNCC3)sc2Br)(C(F)(F)F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963213274 GTDCJMOMFILPEC-JPQMRUPTSA-N 819.569 5.904 5 1 KKBF COc1ccc(CNC(=O)c2ccc([C@@H]3CC(=O)N(Cc4ccccc4[N+](=O)[O-])c4ccccc4S3)cc2)cc1 1857769364 QGWQHTRMWSMPRY-LJAQVGFWSA-N 553.640 6.304 5 1 KKBF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(OC(C)(C)c2ccc([N+](=O)[O-])s2)c1O 1911576140 QZSZQBAZHWUZLN-FPLPWBNLSA-N 501.557 5.881 5 1 KKBF CC(C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 2356729922 RZEVGLVRLUDYEA-PVDPUWTDSA-N 600.884 8.970 5 1 KKBF Cc1ccc(Cn2c([C@H](CO)Nc3nc(-c4ccc(Cl)c([N+](=O)[O-])c4)cs3)nc3ccccc32)cc1 12490097 ZDSDYLSRLHCZKO-NRFANRHFSA-N 520.014 6.224 5 3 KKBF COc1ccc([C@@H](c2ccc(OC[C@H](O)CN3CCOCC3)cc2)c2cc3ccccc3c3ccccc23)cc1 28529476 SBEGDLREJOJLEK-CVYDZTKKSA-N 533.668 6.254 5 1 KKBF COc1cccc(-c2ccn(C[C@@H](O)c3cc(F)ccc3Oc3nc4ccc([N+](=O)[O-])cc4cc3Cc3ccccc3)n2)c1 42989193 FFYNXTFWLIGHFK-JGCGQSQUSA-N 590.611 7.271 5 1 KKBF C[N+](C)(CCCCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49785704 HXGZCNGINRABAT-UHFFFAOYSA-N 733.010 8.719 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558681 NPXTVNLLGVNVDJ-YJGZTRTOSA-O 726.997 10.348 5 1 KKBF endogenous,in-man CCc1c(CC)c2cc3nc(cc4[nH]c(c(C)c4CC)c4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)N(CCO)CCO)=C5C)c(CC)c4C)C(C)=C3CCC(=O)N(CCO)CCO 95617175 RJYSUFQIQHPEEG-UHFFFAOYSA-N 862.129 7.273 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1ccccc1Cl 103212688 LYSLRZUCYORLKH-NDEPHWFRSA-N 572.024 7.221 5 1 KKBF COc1ccc(-c2cnc(-c3cnc(NCCc4cccc(F)c4)nc3-c3ccc([N+](=O)[O-])cc3)s2)cc1 105198707 QUVKRQAKSXVIIR-UHFFFAOYSA-N 527.581 6.645 5 1 KKBF O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCC([C@@H](O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1 164138787 STNWTWVPOINSDM-CAZXVXRPSA-N 870.494 8.279 5 1 KKBF CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)N[C@H]2CC[N@@+](C)(Cc3ccc4c(c3)OCO4)C2)cc1 253868584 CNXWAYYAICBSCA-BVEVOWKSSA-O 677.778 5.091 5 1 KKBF O=[N+]([O-])c1cccc(Nc2nc(NC(=S)N3N=C(c4ccccc4)C[C@@H]3c3ccccc3Cl)nc(Nc3cccc([N+](=O)[O-])c3)n2)c1 299839423 ROVKGFNCRRINJX-HHHXNRCGSA-N 667.111 7.377 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cccc([N+](=O)[O-])c2[nH]1)C(C)C 586920905 NXKMDUVXMRRITP-OEHBXDQGSA-N 680.783 8.194 5 1 KKBF CC(C)CCOc1cc2nc(-c3cc([N+](=O)[O-])c(Cl)c(S(C)(=O)=O)c3)[nH]c2cc1Br 586927120 SXJXTCUJMSRMJT-UHFFFAOYSA-N 516.801 5.382 5 1 KKBF COc1ccc(CSC(C)(C)[C@@H](NC(=O)OC(C)(C)C)c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 586959255 LGLACLACKDUKKA-FQEVSTJZSA-N 565.490 6.520 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(c2nc3cc([N+](=O)[O-])c(Cl)cc3[nH]2)[C@@H]1c1cccc(Cl)c1Cl 587057216 UPLUZGQXTJYAKS-IBGZPJMESA-N 507.761 5.996 5 1 KKBF Cc1c(NS(=O)(=O)c2ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 587171864 BTVQJLXDCJZYNU-UHFFFAOYSA-N 946.009 8.595 5 1 KKBF COc1cc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2cc1Cl 587172388 HFWSHQHPYOICKH-UHFFFAOYSA-N 745.186 8.658 5 1 KKBF CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587194934 ZZDIKBGSHHXAEO-QFIPXVFZSA-N 572.618 5.362 5 1 KKBF Cc1ccc([C@]2(c3nccn3Cc3ccccc3[N+](=O)[O-])Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1 587335910 MVRSQKNQXOTRDG-PPTMTGTBSA-N 549.558 6.295 5 1 KKBF CCN(CC)c1ccc(-c2nn(C(=O)c3cc([N+](=O)[O-])ccc3OCc3ccccc3)c(=O)c3ccccc23)c(O)c1 587667475 KFMFBZMRPDUWIJ-UHFFFAOYSA-N 564.598 5.791 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)/C1=C\C=C(C)\C=C\C=C(C)\C=C/C=C/C(C)=C/C=C/C(C)=C/C=C1/C(C)=C[C@@H](O)CC1(C)C 936070127 DHHWDJUUTBWANN-ZONDWHHFSA-N 566.870 10.323 5 1 KKBF in-vitro O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2cccc3ccccc23)(c2cn(CCCCCF)c3cc([N+](=O)[O-])ccc23)N1 963174161 FRCIBVKPEKLRJR-LHXZUMEBSA-N 654.060 8.406 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](CC2OCCO2)(c2cc(F)ccc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216993 CVEUOJUJVIWURD-JADSYQMUSA-N 703.607 5.754 5 1 KKBF Cc1ccc(C(=O)C[C@@]2(C(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963234027 LHQKJDKYSAINGP-GOOPYHEFSA-N 701.635 6.819 5 1 KKBF O=[N+]([O-])c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)cc(C(F)(F)F)c1 1857589186 BTOBZKAGVUTNNR-UHFFFAOYSA-N 504.921 6.866 5 1 KKBF CC1=C(I)C(C)=[N+]2C1=C(c1ccc([N+](=O)[O-])cc1)c1c(C)c(I)c(C)n1[B-]2(F)F 1857774227 WQAGIUNOLKVPPP-UHFFFAOYSA-N 620.972 5.809 5 1 KKBF CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)N(c1ccc([N+](=O)[O-])cn1)O3 2356835805 FYACXXKILCLQNE-UFJRHEKGSA-N 549.756 7.267 5 1 KKBF COc1ccccc1CNC(=O)c1c(-c2ccccc2Cl)noc1-c1cc2c(cc1[N+](=O)[O-])OCO2 774816 NUHGIHAILBCEQF-UHFFFAOYSA-N 507.886 5.238 5 1 KKBF CCOc1ccccc1C1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCc1c(Cl)cccc1Cl 4154078 ZFKJCCCMUIGKIM-BDYUSTAISA-N 588.444 5.768 5 1 KKBF COc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(CCC6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 25979157 ZJOOLEZZSQOKAW-UHFFFAOYSA-P 747.000 8.759 5 1 KKBF CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2cccc(OCCCCC[N+](CC)(CC)CC)c2)[C@H]1O 28522709 OBFMDAMWZJSPEY-LQFQNGICSA-N 629.972 7.825 5 1 KKBF CCCCCCNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1 49777171 WFGJHCVCXBKDHU-UHFFFAOYSA-N 544.692 7.294 5 1 KKBF O=c1c2c([nH]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Br)cc1 96929727 VWOOWIJOBFDXSJ-QFIPXVFZSA-N 506.331 6.052 5 1 KKBF CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2sc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)nc2C(F)(F)F)C1 101522022 JTUQQNGPPZILDJ-ASSNKEHSSA-N 531.578 5.181 5 1 KKBF COc1c(Br)c2c(c3oc4ccccc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 150618774 WALNPAGQFYQNNU-LEWJPLCPSA-N 781.649 6.628 5 1 KKBF CN(C)C(=O)COc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 165397182 BPXGNQYGSWWVJR-UHFFFAOYSA-N 897.451 7.454 5 1 KKBF C[N+]1(C)C[C@@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c%22c4c7c4c9c(c%10%14)c7c%15c%18c%21c7c%224)[C@@]2(C1)[C@@H]%20[C@@H]1C2=C%19[C@@H]%17[C@@H]4C7=C2[C@H]2[C@@H]1[C@H]3C5=C1[C@H]2c2c7c(c-%12c3c2[C@]12C[N+](C)(C)C[C@]62[C@H]8[C@@H]3%11)[C@@H]4[C@H]%13%16 253803544 FSDQXCDUDGIUJZ-CIIXQPCDSA-N 877.018 11.963 5 1 KKBF O=C(O)c1cc2[nH]c(-c3nc(Br)ccc3Cl)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587005099 NBSMKGYPQISUHA-UHFFFAOYSA-N 562.763 6.323 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587119352 SVBZZPUTIJGBBQ-VIFPVBQESA-N 555.380 6.562 5 1 KKBF CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(F)c(Cl)c2)C[C@H]1c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587141793 BZCDCGREBDXQHB-UGSOOPFHSA-N 555.788 6.156 5 1 KKBF COC(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587576581 OZDCGAJVWITOBI-SQHAQQRYSA-N 513.458 5.582 5 1 KKBF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1-c1ccc3c4ccc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587825408 DCDLFUNJIIEGDN-WKLKZGIPSA-N 670.581 10.550 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@H](C)Cc3cc(Br)c(F)cc32)[C@](C)(O)C1 587837281 FGAYIEDGDCNSAI-JHCLNXQYSA-N 873.001 11.454 5 1 KKBF CCCCc1ccc(NC(=O)Nc2ccc(N=c3c4ccccc4[nH]c4cc([N+](=O)[O-])ccc34)cc2)cc1 653771394 NHRYAUIHXXBSEU-UHFFFAOYSA-N 505.578 7.448 5 1 KKBF O=[N+]([O-])c1ccc(N2CCN(CC[C@@]3(c4ccc(Cl)cc4)c4cccc(F)c4CCN3[C@H]3CCSC3)CC2)cc1 962719180 VINKJUAJOOFAHS-JTSJOTPCSA-N 581.157 6.207 5 1 KKBF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 962960421 GDNNUYKEFADBQY-GBXCKJPGSA-N 510.884 5.067 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)C12C(Br)=C(Br)C(C)([N+](=O)[O-])C(Br)=C2Br 963070741 WCNQFQGJNLZUFT-OITHXGAXSA-N 799.105 6.412 5 1 KKBF Cc1ccnc([C@]2(c3cccc(Br)c3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230103 WIHCYKPFCZDBCP-SDZGCHGRSA-N 751.546 7.227 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)n2c(-c3cn(-c4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1 1857574976 BMPRLDUTBPAHLT-UHFFFAOYSA-N 589.555 6.720 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C=CC1=C(C)C[C@@H](O)CC1(C)C)CO 2356561055 ODGGKCNQKSEQNL-HKIDPNTFSA-N 584.885 9.376 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CC[C@@H](CC=C(C)CO)C1(C)C 2356562797 DTLIRULAENPIHE-NDOUMJCMSA-N 623.022 13.407 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCCC2)c(C(=O)c2ccccc2)c1 28638160 KULXKAWVOWZIDC-ANHFOVTBSA-N 654.723 7.903 5 1 KKBF Cc1cccc2nc3c(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6c(C)cccc6nc45)cccc3nc12 28766646 ZOXUWIRMMVRDQC-UHFFFAOYSA-N 585.712 5.368 5 1 KKBF CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCC[N+]34CCN(CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 49606019 YXKUKBPSDGEOPG-UHFFFAOYSA-N 661.770 5.648 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@H](c3ccccc3)C2)cc1 73369069 GJOJIEJJEVLOQP-SANMLTNESA-N 602.585 5.876 5 1 KKBF Cc1noc2c(C(c3ccccc3)c3c(-c4ccc([N+](=O)[O-])cc4)c[n+]([O-])c4c(C)noc34)c(-c3ccc([N+](=O)[O-])cc3)c[n+]([O-])c12 82155949 DCWJCGDNRBEBAV-UHFFFAOYSA-N 630.573 6.183 5 1 KKBF COc1ccc(OC)c(-c2cnc(-c3cnc(N4CCC(C)CC4)nc3-c3cccc([N+](=O)[O-])c3)s2)c1 82163719 MDXRVHWREDFBSB-UHFFFAOYSA-N 517.611 6.096 5 1 KKBF COc1ccc(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82163928 NVFNGWBNYRJMEM-UHFFFAOYSA-N 507.550 6.345 5 1 KKBF CCOc1cc([N+](=O)[O-])c(C(=O)Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cc1NC(=O)c1ccc(CN2CCN(C)CC2)cc1 96928309 BUCSTRYRMLJUGI-UHFFFAOYSA-N 676.145 6.617 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1 100735945 JRHJXXLCNATYLS-MNTAFPKUSA-N 584.885 9.615 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)cc3Oc3ccccc3Cl)cc2[N+](=O)[O-])CC1 165164942 SSVWKBPOQJTKBD-UHFFFAOYSA-N 847.866 8.859 5 1 KKBF C[C@H](c1ccccc1-c1ccc(Cl)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NC4CCN(C)CC4)c([N+](=O)[O-])c3)c(Oc3ccccc3Cl)c2)CC1 165336953 AYWAJRGONJEFHW-GDLZYMKVSA-N 843.834 8.869 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@@]314 169291017 IBSRUZNQVVJFNR-WNEIXITHSA-N 533.668 5.848 5 1 KKBF Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4ccc(Br)c([N+](=O)[O-])c4[nH]3)c2)cc1 586930800 HLDSYGWUSDTTSF-UHFFFAOYSA-N 501.362 5.034 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3ccc([N+](=O)[O-])cc3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587744345 DHGHBRCLLGWGGU-MQNRADLISA-N 513.363 5.499 5 1 KKBF Cc1ccc(C(=O)Nc2cccc([C@@]3(C)N[C@@H](C)Cc4cc(Br)c(F)cc43)c2)cc1[N+](=O)[O-] 587746750 LCSYAWPXAWZEQZ-ODCWNRFASA-N 512.379 5.855 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1-c1cc(O)c3c4c(O)cc5c6ccccc6c(=O)c6ccc(c7ccc2c1c73)c4c65 587835738 XVYCMWBAVFFXSP-NSGKTMPSSA-N 702.579 9.961 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)CCC1 936069861 LQRQZOJVMFJJLX-FUYQUPIYSA-N 715.028 9.565 5 1 KKBF in-vitro CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(c1ccc(F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1 961776878 MURYPJMYKJXNJN-LJAQVGFWSA-N 538.019 6.831 5 1 KKBF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@](c3ccc([N+](=O)[O-])cc3)(c3ncc(C(F)(F)F)cc3Cl)N12 962630290 DWLMHZIJTJIERM-FTJBHMTQSA-N 556.928 5.601 5 1 KKBF COc1cc(Br)cc(F)c1[C@@H]1N[C@H](C(=O)Nc2ccc3[nH]c4ccccc4c(=O)c3c2)Cc2ccccc21 963027471 SUQACUHRTKAXKY-LBNVMWSVSA-N 572.434 5.834 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](c2ccc(Br)cc2)(c2ccc(Cl)c(F)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963214630 KOSVCECMAZNRAP-WOGQQFDQSA-N 788.966 8.316 5 1 KKBF Cc1cc([C@]2(c3cccc(C)c3C)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccn1 963228989 GFVWZGXEQKTOKA-AJCPBJRWSA-N 700.704 7.081 5 1 KKBF CN1CCN(Cc2ccccc2[C@]2(c3ccccc3Cl)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)CC1 963230953 JIYPDRCRRUUCDL-VCRWUWJOSA-N 804.256 7.162 5 1 KKBF CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC([N+](=O)[O-])=C(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1772641335 STXRGFCWDOPBQX-DICHFOODSA-N 501.708 7.465 5 1 KKBF CC(C=CC=CC(C)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=C1C(C)(C)C[C@H](O)C[C@]1(C)O 2356842499 MVDDWUSHVUIKEM-SGBXPBLSSA-N 602.900 8.713 5 1 KKBF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 4075554 JXYUNFKIBUHMFV-LADGPHEKSA-N 562.932 5.621 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1ccccc1O[C@@]2(OCC)c1ccc(OC)cc1 28654220 ZJFXFHQQKHRIAW-UIOOFZCWSA-N 542.013 6.144 5 1 KKBF CCOC(=O)c1cc2cc(C(c3cn(C)c4ccccc34)c3cn(C)c4ccccc34)c3ccccc3c2oc1=O 64527451 YCQVTXFVSWGWRL-UHFFFAOYSA-N 540.619 7.287 5 1 KKBF O=[N+]([O-])c1ccc(-c2nnc(-c3cnc4nc(-c5ccc(Br)cc5)c(Nc5ccccc5)n4c3)o2)cc1 66260162 AIVUBELFLRSMDT-UHFFFAOYSA-N 554.364 6.528 5 1 KKBF O=C1/C(=C/c2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1[C@@H]1Nc2cc3c(cc2S1)N[C@@H](N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])N=C1c1ccccc1)S3 95549380 BTKSFMWAXFHVPU-PADMBPPSSA-N 778.832 7.766 5 1 KKBF CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 95661764 SZCBXWMUOPQSOX-CWEFTDMUSA-N 600.884 8.970 5 1 KKBF in-vitro COc1cccc(CNC(=O)[C@H](CSCc2ccccc2)NC(=O)c2csc(-c3cccc([N+](=O)[O-])c3)n2)c1OC 104960964 FFAIQKIOOWAWRO-QHCPKHFHSA-N 592.699 5.084 5 1 KKBF CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 169355811 UEFHFKKWYKVLDC-CUWRHPIFSA-N 941.088 6.433 5 1 KKBF in-man COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714255 YSIRHAOVEBLRHG-UKILVPOCSA-N 525.632 5.917 5 1 KKBF CC1(C)C[C@H]2C[C@](C)(CN2CCC(=O)Nc2ccc3c(O)c4cc(NC(=O)CCN5C[C@@]6(C)C[C@H]5CC(C)(C)C6)ccc4c(O)c3c2)C1 169716212 ZEYPOAASVLSKLL-PEESGANYSA-N 654.896 7.863 5 1 KKBF COc1ccc(C[N@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(OC)cc8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1 299848090 DCMYJYWXMQRARX-BXEZOVJASA-N 827.082 7.714 5 1 KKBF COc1cc(/C=C/c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc(Cl)c1OCC(C)C 587046720 KPPTVBXLEMCNJB-RUDMXATFSA-N 611.050 7.712 5 1 KKBF O=C1c2ccccc2[C@@H](c2nc3c4cccnc4c4ncccc4c3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587057121 NUWJOEYXIZCILM-MXBOTTGLSA-N 578.503 8.238 5 1 KKBF Cc1nc2c(C)ccc3c2c(c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O)-c1ccccc1C3=O 587098948 VAMUPCLBWVLGEU-BHBYDHKZSA-N 554.558 6.521 5 1 KKBF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)nc2c1 587172858 NPFISRZVTXUTKB-UHFFFAOYSA-N 773.196 8.436 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4ccc([N+](=O)[O-])cc4[nH]3)cc2)c(OC)c1 587217703 DSAUCGZUQGCTBX-DIPNUNPCSA-N 656.695 7.695 5 1 KKBF O=C1c2ccccc2[C@@]2(c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 962671789 SUQMRNUHSILMNN-GPOMZPHUSA-N 595.615 5.621 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1c1ccc(Sc2nc3ccccc3s2)c([N+](=O)[O-])c1 963136354 FGKSQKDSUMDVGT-PXNSSMCTSA-N 570.674 6.148 5 1 KKBF O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@@H]1C[C@H](Oc2ccc(-c3ccc(Cl)cc3)cc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c1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)O[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OCC)[C@@H]3C 3986962 FJDKDBAGJNQKQR-JEAROSLPSA-N 652.748 6.634 5 1 KKBF COc1ccc(CCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 4081755 WOWRAASXLFKIIX-ILBGXUMGSA-N 544.391 5.370 5 1 KKBF COc1cccc(CCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1OC 4209116 VLHIYKKUMJMMLK-DHLKQENFSA-N 544.391 5.370 5 1 KKBF CSc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(O)c5ccccc5nc34)cc2)cc1 13603176 LIHUGDILVPBPNK-UHFFFAOYSA-N 523.658 6.579 5 1 KKBF COc1cc(C)cc2c(-c3cccc([N+](=O)[O-])c3)cc(-c3cc(-c4cccc([N+](=O)[O-])c4)c4cc(C)cc(OC)c4c3O)c(O)c12 26651409 UUIPGCTUCDDMJN-UHFFFAOYSA-N 616.626 8.856 5 1 KKBF CCCN(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])S(=O)(=O)[C@H](c1ccccc1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 49777373 ONXILTINTKXFLA-JOCHJYFZSA-N 591.486 6.876 5 1 KKBF O=C(Nc1ccc([N+](=O)[O-])cc1)N1CC[C@@H](CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1 84690823 KMSNBRJIQXKXEE-SFHVURJKSA-N 530.006 5.774 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85563033 XGLZBINKZRQAPD-OTMYLMJASA-O 779.073 11.460 5 1 KKBF endogenous,in-man CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC 85563728 UNYKSWZSYYEFKA-VLXLBJJVSA-O 881.209 13.461 5 1 KKBF endogenous,in-man COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3nc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4cc3c2)[nH]1)C(C)C 223585552 TYKFUUHXZYCXMT-BBACVFHCSA-N 763.900 6.256 5 1 KKBF CC1(C)[C@H](/C=C(/Cl)c2ccc(Cl)cc2)[C@H]1c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587069578 DPHPUYLLJBRQMA-IACBNUSISA-N 611.481 8.518 5 1 KKBF O=C(O)c1cc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587968465 TWFUMIRAIFVSHF-UHFFFAOYSA-N 518.569 6.684 5 1 KKBF Cc1ccc([C@@]2(c3cccc4c3NCc3cc([N+](=O)[O-])ccc3O4)c3ccccc3C[C@@H](C(=O)O)N2C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 962713376 MNWTWYMBOLCGBY-PIYMSIGMSA-N 821.881 9.030 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@](c2cccc(C3OCCO3)c2)(c2ccc(Br)c(F)c2)N1 963025983 RNFKQCROZKLMIT-HCJVMEMPSA-N 690.569 7.073 5 1 KKBF COc1cc([C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)ccc1OCc1ccc(Br)cc1 963225416 NEXSEHMPKDEIHI-MFACQUFMSA-N 796.583 7.909 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@H]3c3ccc([N+](=O)[O-])cc3)c2c1 1857647745 SQDGDOHGOXGKRY-SANMLTNESA-N 523.014 5.456 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccccc3F)c2c1 1857751592 WXKKJWKNNKUHTQ-HHHXNRCGSA-N 510.034 6.077 5 1 KKBF CCC(CC)(c1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(OC[C@H](O)C(C)(C)C)c1 1857758686 JBXDOJOCNHRRFF-SAIUNTKASA-N 671.853 7.349 5 1 KKBF COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O 2356432503 CGEVWQFVGBQXOA-UHFFFAOYSA-N 584.929 11.758 5 1 KKBF COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 2356766302 VVFBOZZJPYSOOO-PYHSBISQSA-N 622.843 6.321 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3[C@@H](CCC[C@]32O)C[C@@H]2[C@H]1C[C@@H]1[C@@]34CCC[C@]12C[C@H](O)[C@@H]3C[C@H](O)[C@]1(CC[C@H](CCc2ccc3cc5ccccc5cc3c2)C1)C4 2356849698 PLUQTIJTQLHSNB-DRDUYRNGSA-N 742.101 9.938 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCCCN(C)c1ccccc1 4080354 CMAKUYHNLUXEDS-RRPNLBNLSA-N 526.634 5.269 5 1 KKBF CCN(CC)C[C@@H](O)COc1cc2oc3cc(OC[C@H](O)CN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 206911837 WBOFRPCWJLLJAF-KAYWLYCHSA-N 668.872 5.841 5 1 KKBF COC(=O)c1cccc(-c2cc(-c3c4ccccc4cc4ccccc34)cc(-c3cccc(C(=O)OC)n3)n2)n1 238809160 KZKPKEDJKGINGA-UHFFFAOYSA-N 525.564 6.752 5 1 KKBF C[N@+]1(Cc2ccc(O)cc2)CCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)Nc2ccc(C(=O)OC3CCCCC3)s2)C1 261139895 MWLALRQZBOOMRW-XSCFSVPRSA-O 635.807 5.307 5 1 KKBF CC[N+]1(C)CCN(C(=O)[C@]23CC[C@@H](C(C)C)[C@@H]2[C@@H]2CC[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)CC1 299886588 XKQSNFLKDFKDIT-YCUKMSIGSA-N 567.923 7.602 5 1 KKBF O=C(O)c1cc2nc(-c3ccc(S(=O)(=O)Nc4ccccc4Oc4ccccc4)cc3)[nH]c2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586948842 LXCSVKXDPMMLGI-UHFFFAOYSA-N 695.709 8.105 5 1 KKBF CC(C)(C)OC(=O)N[C@H](Cc1ccc(Br)cc1)Cc1nc2c3cccnc3c3ncccc3c2[nH]1 586995046 AXDYLPNPBWIRED-GOSISDBHSA-N 532.442 6.100 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1nc2cc3nc4ccccc4nc3cc2[nH]1)OCc1ccccc1 587222551 KIVYSAIPOSFUGY-XDSPJLLDSA-N 677.765 5.541 5 1 KKBF O=C(NC1(c2nc3ccc([N+](=O)[O-])cc3[nH]2)CCC2(CC1)OCCO2)OCC1c2ccccc2-c2ccccc21 587236894 ADWWGYQMCDCIBH-UHFFFAOYSA-N 540.576 5.522 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 587264773 SQTRISWCZKWCKH-SECBINFHSA-N 518.242 5.483 5 1 KKBF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587265811 TZSSQVIVMCGYDB-LBPRGKRZSA-N 516.923 5.007 5 1 KKBF COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(Cl)c(Cl)c1 587619111 ZSWDYGUSUPGZEN-UHFFFAOYSA-N 578.386 5.210 5 1 KKBF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCc1ccc(C)cc1[N+](=O)[O-] 587749549 ZGWZOLONMSGIJR-SGANQWHYSA-N 515.379 6.016 5 1 KKBF COc1ccc([C@@]2(c3cccc(Cl)c3)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1[N+](=O)[O-] 962950676 HRGGRTFXADZQHR-AREMUKBSSA-N 532.946 6.219 5 1 KKBF COc1ccc(CN2C=C(C(=O)O)[C@]3(c4ccccc42)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963216520 BVQDNFHCDBVKAU-OFGIETDASA-N 784.734 6.710 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccccc2-c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230220 XAVJIYPGXXWMDU-WEZIJMHWSA-N 657.635 7.225 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@H](c2ccc(C(F)(F)F)cc2[N+](=O)[O-])N1C(C)=O 963316880 NZMAKQHBRMXKEL-JLHXZSQLSA-N 772.711 5.506 5 1 KKBF CC(C)(C)c1nc2c(s1)c1nc(N)ncc1c1ccc(NS(=O)(=O)c3c(F)cccc3F)c(F)c12 1772571314 ALICQCBMYRIXHF-UHFFFAOYSA-N 517.558 5.491 5 1 KKBF CCOC(=O)c1cc2c(nc1C(F)(F)F)nn1c(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc21 1772612483 HLIRTOFVPHJPRR-UHFFFAOYSA-N 507.428 5.715 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C 2356500919 GRSPARSXNHKGDG-UTKPMSIJSA-N 584.885 9.507 5 1 KKBF CCCCCCC1=NO[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 4274784 LZVFVRQJGTXCCK-YADHBBJMSA-N 527.927 6.477 5 1 KKBF C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC1(c2ccc(O)cc2)CCCCC1 26576043 DMQGYVMAKLBBJM-HKBQPEDESA-N 569.662 5.923 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc(Br)cc1)C(C)(C)O2 49898271 HHEFIYPMMZAMRT-UHZIDRDGSA-N 656.529 7.016 5 1 KKBF COc1cc2nc(NCC(C)(C)CNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCCN(C)c3ccccc3)c2cc1OC 105139295 FFWOUAUAKKUERC-UHFFFAOYSA-N 643.789 6.071 5 1 KKBF CCc1c(-c2ccc(Cl)cc2)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(C(=O)O)n1C 150533852 JSQHULXAAXJOKC-DIPNUNPCSA-N 922.574 9.833 5 1 KKBF COC(C)(C)[C@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)CCC=C(C)C 535384675 IYSJCVOSCTVRGJ-PWCKCZGUSA-N 584.929 11.758 5 1 KKBF in-vitro C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7cc([N+](=O)[O-])c(Cl)cc7[nH]6)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586913433 ZHAVEXSKMGHIIK-FNLUWMIBSA-N 648.197 5.030 5 1 KKBF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587140059 ALWCOEVKXDBKBC-HHHXNRCGSA-N 650.084 6.703 5 1 KKBF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(-c5cncc(-c6cccc([N+](=O)[O-])c6)c5)[nH]c4c3)cc2)CC1 587270111 QAKHVDBTIYIHDT-UHFFFAOYSA-N 547.619 5.200 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(C(C)(C)C(=O)O)c2c1 587618830 WLJUOMJSROBFAM-UHFFFAOYSA-N 543.985 5.568 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(OC(F)(F)F)c2c1 587619912 MEHVPVMUMYPUMK-UHFFFAOYSA-N 507.446 5.451 5 1 KKBF Cc1c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587743595 DSNONSNBNJWMHC-QVQLBTGDSA-N 508.388 6.117 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C\C/C=C/CCCCCc1nc2c3ccccc3c3ccccc3c2[nH]1 587959111 JACPBGSIWFFRAE-UUQHCRCUSA-N 502.746 10.724 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C)=CCCC1(C)C 936069877 QABFXOMOOYWZLZ-USFHIODGSA-N 536.888 12.318 5 1 KKBF in-vitro CCOc1cc(NC(=O)CCCCCCC(=O)Nc2cc(-c3ccccc3)ccc2N)cc2c1OCC([N+](=O)[O-])=C2 1772570637 YPCLGECGBCKRJH-UHFFFAOYSA-N 558.635 6.262 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@@H](c1ccc(Br)cc1)C1=C(COC1=O)N3 1772606583 RHCXGWQVTPVPMI-RUZDIDTESA-N 562.416 6.158 5 1 KKBF O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccc(F)cc1Br)Nc1ccccc1[N+](=O)[O-] 1772613863 CNQNGACXDBSSMH-UHFFFAOYSA-N 631.046 6.422 5 1 KKBF CC(C)(C)NC(=O)c1c(O)nc(SCc2cc(=O)oc3ccc4ccccc4c23)nc1-c1ccccc1 1857597392 SVLZNRQYEUBPDU-UHFFFAOYSA-N 511.603 5.929 5 1 KKBF CO[C@@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C1 2356770595 CHXMWPSKJUTLIQ-PQQNNWGCSA-N 582.913 11.202 5 1 KKBF COc1ccc2[nH]c3c(C)c4ccnc(NCCCN(C)CCCNc5ccc6ncn7c8ccccc8c(=O)c5c67)c4c(C)c3c2c1 5543909 ODYSCXWHTBLJEX-UHFFFAOYSA-N 637.788 7.483 5 1 KKBF Cc1c2cc[n+](CCN3CCC(C4CCN(CC[n+]5ccc6c(C)c7[nH]c8ccc(O)cc8c7c(C)c6c5)CC4)CC3)cc2c(C)c2c1[nH]c1ccc(O)cc12 28763834 FXSAIXGQFDNDRV-UHFFFAOYSA-P 747.000 8.606 5 1 KKBF COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c2CC1)-c1cc2c(cc1CC3)OCO2 42920762 OUKALMFOOSHLIY-UHFFFAOYSA-N 604.639 6.469 5 1 KKBF CCOc1ccc(CCNc2ncc(-c3nc(-c4ccccc4)c(C)o3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82163743 NOLOHBRXOSQRPX-UHFFFAOYSA-N 521.577 6.736 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1 95611955 RZJSTKKJVDYIOA-AJLJLUONSA-N 774.824 8.126 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCc2cccc(Cl)c2)nc1-c1cccc([N+](=O)[O-])c1 105162804 RGWINRJRBHWHBU-UHFFFAOYSA-N 541.917 6.266 5 1 KKBF O=[N+]([O-])c1ccc(-c2nn([C@H](Cc3ccco3)Nc3ccc(S(=O)(=O)c4ccc(N[C@@H](Cc5ccco5)n5nc(-c6ccc([N+](=O)[O-])cc6)oc5=S)cc4)cc3)c(=S)o2)cc1 169364958 IILZEOWYCDMLIP-LQFQNGICSA-N 878.927 9.601 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1 169692200 MFGFAKSTFYWAKE-ZQWAWDFXSA-N 609.723 6.232 5 1 KKBF O=[N+]([O-])c1ccc(C2=NO[C@@H](c3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)C2)o1 222733260 GYNRFDGQBRANSH-HSZRJFAPSA-N 517.460 6.000 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(C)(C)O)C(C)(C)C[C@H](O)C1 255237561 MUCOHWBULSBLLZ-AUWWDLDMSA-N 731.027 8.536 5 1 KKBF CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1)C(C)C 586922686 WUBSGULKKVFEHN-YTZIASJOSA-N 698.773 8.333 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cc(Br)c(Br)cc2[nH]1 587261838 DDTSDJLZKJOPJO-SECBINFHSA-N 513.142 5.347 5 1 KKBF COc1ccc(-c2cccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c2C)c(OC)c1 587929034 KJGGCQWQSNZEKZ-UHFFFAOYSA-N 598.611 7.505 5 1 KKBF O=[N+]([O-])c1ccc2nc(Sc3ccc([C@@H]4c5ccccc5C[C@@H]5CN(c6ccccc6)CCN54)cc3[N+](=O)[O-])sc2c1 962647617 VZIRFLCOGKEVPT-AYWVHJORSA-N 595.706 7.100 5 1 KKBF CCOC(=O)c1ccc([C@@]2(c3cccc([N+](=O)[O-])c3)c3ccccc3CCN2C(=O)COc2cc(Cl)c(C=O)cc2OCC)cc1 962991188 SYMWKACMARUNLY-PGUFJCEWSA-N 643.092 6.392 5 1 KKBF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1c1[nH]c2ccccc2c1Nc1ccc([N+](=O)[O-])cc1 963154567 XYLKTPZGBHWOMJ-SIKLNZKXSA-N 535.582 5.612 5 1 KKBF COC(=O)c1cccc2c([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)c[nH]c12 963225890 CBBCMJSJWBSYFR-FIBWVYCGSA-N 678.610 5.826 5 1 KKBF CC(=O)Oc1ccccc1[C@@]1(c2cccc(Cl)c2Cl)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226390 NSRXBRQEYRGHLZ-RUCSKDCOSA-N 784.561 7.993 5 1 KKBF CC(C)(C)C[C@]1(c2cc(F)cc(Cl)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229418 WDLIPKHGZIDAOZ-IVUOSGLUSA-N 704.107 7.941 5 1 KKBF C[C@@]1(c2cn(Cc3ccc(Cl)nc3)c3ccccc23)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230353 XPERMBGRGOMIMT-FRQQJOPASA-N 760.159 7.784 5 1 KKBF Cc1cccc2c1[C@H](c1ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963853995 LHVWDPXDNQNICX-XJFCNFDWSA-N 615.683 6.657 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccc(Cl)cc3Cl)c2c1 1857631064 DJTNONBUQIMSBH-HHHXNRCGSA-N 560.934 7.245 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](O)C(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C 2356529127 UVPYSBFJYUREBT-KDXMTYKHSA-N 552.887 11.599 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(CCC(=O)O)=C3C 8551490 IJIGJCAZDIDCEH-WJOKGBTCSA-N 590.680 7.164 5 1 KKBF biogenic C[N+](C)(CCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 49784017 VTIOUTSYOXJUJW-UHFFFAOYSA-N 704.956 7.939 5 1 KKBF O=C(NCc1ccccc1C(F)(F)F)c1cnc(NCC2CCCCC2)nc1-c1ccc([N+](=O)[O-])cc1 82147931 SHJIAOSGFYEJQH-UHFFFAOYSA-N 513.520 5.993 5 1 KKBF CC[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3cc(Br)ccc3Oc3ccc(Br)cc32)CC1 84462274 QSZSGNOPAHYALR-UHFFFAOYSA-O 617.446 7.845 5 1 KKBF O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCCN(CCC/C=C/c1ccccc1)CCOCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21 95548644 XJDVVHPPUVUXMK-RVDMUPIBSA-N 839.950 8.889 5 1 KKBF COC(=O)/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 95911608 DFRROFUPJNRAIP-PFRIGVHCSA-N 666.987 12.415 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C 95913370 DYUUPIKEWLHQGQ-ZOXSXFHOSA-N 584.885 9.615 5 1 KKBF biogenic,in-vitro O[C@H](C[C@@H]1CCCCN1)c1cc2cc(Br)c(Br)cc2c2cc(C(F)(F)F)ccc12 169339307 WZGLPPJGQFJEHX-LHSJRXKWSA-N 531.210 7.102 5 1 KKBF COc1ccc2c(c1)CCC1=C2N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 230505709 MEDKDHIFSPLBGA-VPHSIRQSSA-N 548.624 5.025 5 1 KKBF NCCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)[C@@H](N)CCCCN)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299866177 OPKCKJGBNOSYFE-COCZKOEFSA-N 901.132 10.113 5 1 KKBF CCC[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199279 DFIAJEQXWKHPMX-HKBQPEDESA-N 525.652 8.591 5 1 KKBF CCOc1cc(C=O)cc([N+](=O)[O-])c1O[C@H](C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587263716 NXHLAEIYFLGCSF-CQSZACIVSA-N 542.470 6.093 5 1 KKBF CCc1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1CCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O 587621586 XWKDMUYZXDFJCX-PBDDYVIBSA-N 927.094 5.312 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc(C)cc4[N+](=O)[O-])o3)c(=O)c3ccccc23)c(O)c1 587663961 UOPVJQZEWUZKIQ-UHFFFAOYSA-N 624.694 7.253 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)N1 587692090 AUPWRRWSMLKJJW-YLVJLNSGSA-N 506.155 5.372 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)N[C@H](C)Cc2ccc(F)c(Br)c21 587694169 OORJCJBVDRJETI-CFMSYZGJSA-N 520.182 5.534 5 1 KKBF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cc([N+](=O)[O-])ccc2I)(c2cn(C[C@@H]3CCCCN3C)c3ccccc23)N1 587739014 SGNIPDBUBLWDRQ-CSGSPXDWSA-N 717.421 7.366 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccc(O)cc2O1 587748909 BMQJGQLSHPBBJW-ZJWNCGCPSA-N 511.347 5.803 5 1 KKBF Cc1c(F)c(Br)cc([N+](=O)[O-])c1-n1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C 587943270 SSJCMGCHHGPLRU-UHFFFAOYSA-N 630.489 9.444 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O)C(C)(C)O)C(C)(C)C[C@H](O)[C@@H]1O 936069842 BOVRCQYBOHNUIF-RWCQAUGJSA-N 600.884 8.655 5 1 KKBF in-vitro Cc1ccc([C@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cn1 963212452 FCASJIZUOAANQT-BDYUSTAISA-N 596.552 5.262 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2ccc(-c3cc[nH]n3)o2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241505 VBTPPZGYBLMKEG-CUBQBAPOSA-N 637.561 5.542 5 1 KKBF Cc1ccc(C)c([C@]2(c3ccsc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963243122 ZUDBHLQYTRXBOM-DWEWYUIOSA-N 691.718 7.439 5 1 KKBF Cc1ccc(-n2c(=O)ccc3ccc4ccc(-c5ccc6ccncc6c5)cc4c32)cc1NC(=O)/C=C/CN(C)C 1772638560 UKQGBMQHTVRPTP-SNAWJCMRSA-N 538.651 6.724 5 1 KKBF CN1CCC(Oc2ccc(-c3ccc(NC(=O)c4cn(Cc5ccc([N+](=O)[O-])cc5)nn4)cc3)c(-c3cccc(C(F)(F)F)c3)c2)CC1 1857631243 CDBRGOPQWZAYMZ-UHFFFAOYSA-N 656.665 7.313 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1 2356536336 JRHJXXLCNATYLS-FRAJCBLASA-N 584.885 9.615 5 1 KKBF COc1cc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)N[C@@H](C)c2ccc(F)cc2)c([N+](=O)[O-])cc1OC 4207959 QWNWNUCGXVUYMM-RJZKYMFLSA-N 527.936 5.374 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1c(OC)cc(OC)c(Cl)c1O[C@@]2(OCC)c1ccc(Cl)cc1 28654234 VSZYKQUIMOZYPE-SVBPBHIXSA-N 640.929 7.459 5 1 KKBF O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1 72175041 SNROVKZDFHBAAQ-UHFFFAOYSA-N 534.428 5.663 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85558465 MEEAGHVLDDTFHZ-SHAXIEEXSA-O 729.013 10.572 5 1 KKBF endogenous,in-man COc1cc(N[C@@H](C)CCCN[C@@H](c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c2nnnn2C(C)(C)C)c2ncccc2c1 95591324 CSFKMVHCMLIAMJ-RYRLNICXSA-N 670.775 5.027 5 1 KKBF O=c1c2ccccc2c2c(-c3ccccc3)c3c(=O)n(CCCCN4CCN(CCc5ccccc5C(F)(F)F)CC4)c(=O)c3c(-c3ccccc3)c12 96929810 JZFZKVURTUGTJD-UHFFFAOYSA-N 713.800 7.897 5 1 KKBF CC(=O)CC(C)(C)NC(=O)/C=C/c1c2ccccc2c(/C=C/C(=O)NC(C)(C)CC(C)=O)c2ccccc12 169321724 PHSHOYHNVZFKNF-YTEMWHBBSA-N 512.650 5.767 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195497973 HKTXFVWXZLHUBT-LDPYBTFSSA-N 716.780 6.174 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@]12O[C@]1(C)C[C@H](O)CC2(C)C 257546707 SVQBXFMDOMCWNO-XKMNKETESA-N 600.884 8.729 5 1 KKBF endogenous,in-man CCC(=O)O[C@H](O[P@@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)C(C)C 586920544 MRTHDLYCYOFEEL-HSNGTKEESA-N 759.679 8.956 5 1 KKBF Cc1onc(-c2nc3c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587080017 QFJRTLPDLLLTGQ-UHFFFAOYSA-N 563.855 5.743 5 1 KKBF COc1ccc(NS(=O)(=O)c2ccc3nc(-c4ccc(NCCN(Cc5ccccn5)Cc5ccccn5)cc4-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)[nH]c3c2)cc1 587173267 XDKMBVLMKACZQJ-UHFFFAOYSA-N 865.919 8.806 5 1 KKBF O=S(=O)(Nc1ccc(I)cc1)c1cc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1Cl 587184880 GZCMUNXPCOROTP-UHFFFAOYSA-N 611.852 6.385 5 1 KKBF COc1ccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 587238072 FFTGLIDKYQWSMC-UHFFFAOYSA-N 585.414 7.270 5 1 KKBF CC(C)(C)OC(=O)N1CCC2(CC1)C[C@]1(Oc3cc(O)ccc3C(=O)[C@H]1c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1O2 587337610 BTLBNSJJVPPYKV-DICHSLLOSA-N 590.604 6.246 5 1 KKBF COc1cc2c3c(c1)O[C@]1(c4cc(OCCCN)ccc4-c4c5cccc6c5c(c5cccc1c45)-c1ccc(OCCCN)cc1C6=O)[C@@H](C2)C3=O 587433492 RHCDGTDNTIMVJC-PSLXYLBZSA-N 688.780 7.340 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1cc([N+](=O)[O-])ccc1C 587605721 DYKCNFRNPFYCIF-LEAFIULHSA-N 563.540 5.088 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)N[C@@H](C)Cc2cc(Br)c(F)cc21)[C@@H](CCC(=O)OC)[C@@H]3C 587801963 JDKDBTNEZGJLTP-BOHRJKJCSA-N 762.768 9.991 5 1 KKBF O=[N+]([O-])c1ccc([C@@]2(c3ccc(Cl)c(Cl)c3)c3cccc(F)c3CCN2[C@H]2CCSC2)cc1 962697939 GXJZRCYQYGGOJZ-UQBPGWFLSA-N 503.426 6.696 5 1 KKBF CCCCN(CCCC)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CN(CCCC)CCCC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 1772655242 OHQMFQLPYMSQPZ-PXLJZGITSA-N 781.088 8.962 5 1 KKBF CC(C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356500918 GRSPARSXNHKGDG-MQYHQSROSA-N 584.885 9.507 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)(C)CC(=O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)CC(=O)C[C@@]1(C)O 2356732761 UQPJAOBKQRHNHL-PUEYYEIQSA-N 600.884 9.065 5 1 KKBF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2cccc([N+](=O)[O-])c2)C1 82135533 JRHNTOGAPKGBKW-CALCHBBNSA-N 513.520 5.801 5 1 KKBF CCC[C@@H](O)Cc1c(Br)c(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)c(Br)c(C[C@H](C)O)c8c1c2c(c34)c(c65)c78 95538505 FQXGDTNOEQJUMM-VHSXEESVSA-N 778.402 6.616 5 1 KKBF in-vivo C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3CC[C@@]21C 95563755 GUKINKOSWLNINX-USCHBLHRSA-N 556.704 6.190 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)[C@@](C)(O)/C5=C\CO)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 96929395 PEXQSWAYFRZJIX-TUMGIGBTSA-N 596.684 5.671 5 1 KKBF COc1ccc(C2=NN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)[C@H](c3ccc(SC)cc3)C2)cc1 103171697 PUQBEZLNMTUWRI-VWLOTQADSA-N 502.621 6.805 5 1 KKBF CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 145538819 YYAZSYBBIFIQJT-COVUSDHRSA-N 550.871 11.519 5 1 KKBF CN1CCN(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)OC5)CC4)cc3Oc3cc4cc[nH]c4cc3F)cc2[N+](=O)[O-])CC1 165287297 MKXIQUDDQLSHHJ-UHFFFAOYSA-N 887.435 7.129 5 1 KKBF CCN(CC)C[C@H](O)COc1cc2oc3cc(OC[C@@H](O)CN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 206911882 WBOFRPCWJLLJAF-SVBPBHIXSA-N 668.872 5.841 5 1 KKBF Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)[C@@](O)(C(F)(F)F)[C@]4(O)C(F)(F)F)C=C3)c1 253805178 JYWNDZXJYUHEKV-CXNSMIOJSA-N 848.756 10.176 5 1 KKBF CCCC[C@@H](c1nc2c3ccccc3c3ccccc3c2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587199215 AJTAIUXMYMCCGA-YTTGMZPUSA-N 539.679 8.982 5 1 KKBF Cc1nn(C)c(Oc2c(-c3ccccc3)[nH]c3cc([N+](=O)[O-])ccc23)c1C(=O)c1ccc(Cl)cc1Cl 587644468 FGNBGFSFWVIXNF-UHFFFAOYSA-N 521.360 7.115 5 1 KKBF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1ccc([N+](=O)[O-])cc1 587753933 XDSYGXNSOGAZGZ-BSEYFRJRSA-N 501.352 5.708 5 1 KKBF COC(=O)c1ccc(N2CCN(C[C@]3(c4ccc(C)cc4)c4cc(OC)ccc4CCN3C(C)C)CC2)c([N+](=O)[O-])c1 962093017 OZVGKAHZWOIVQH-XIFFEERXSA-N 572.706 5.031 5 1 KKBF Nc1ccccc1S[C@@H](C[C@@]1(c2ccccc2)c2ccncc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1 962474424 KLSHYJKSJXCMJA-MMLXSEFASA-N 748.861 9.000 5 1 KKBF CN(C)C[C@@](C)(c1ccccc1)[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231793 YVEFKBJSUTVBDZ-KXIOTAEHSA-N 666.687 6.030 5 1 KKBF COC(=O)c1nn2c(c1C(=O)OC)C[C@@H]1c3cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc([nH]5)c(-c5ccccc5)c(n3)[C@@H]1C2)C=C4 1857748207 GLQSTYZXXXQLDJ-URLMMPGGSA-N 672.745 7.713 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCC(C)C 2356405853 GNAOUFRTLQOISP-VKWLPTADSA-N 803.090 10.620 5 1 KKBF COc1cc(O)c2c(c1)[C@@H](O)[C@H](c1cc(OC)cc3oc4cc(C)cc(O)c4c(=O)c13)OC(=O)c1c(O)cc(C)cc1O2 2356807759 YCCSGAVEZMMPHC-MVSFAKPFSA-N 586.549 5.434 5 1 KKBF CCOc1ccc(CCNC(=O)c2c(-c3ccccc3F)noc2-c2ccc(Cl)c([N+](=O)[O-])c2)cc1 2482851 XWARPYLFEVAYCE-UHFFFAOYSA-N 509.921 6.081 5 1 KKBF CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC(F)(F)F)N1 26725998 QJNQCJFRBTWUEL-JGCGQSQUSA-N 705.778 5.852 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(/C)CC/C=C(\C)CCCC(C)C 64436656 NHKJSVKSSGKUCH-HFHFAFRXSA-N 540.920 13.242 5 1 KKBF in-vitro COCCNc1ncc(-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c(-c2ccc([N+](=O)[O-])cc2)n1 82174856 PKUFWBUXHJZUOL-UHFFFAOYSA-N 502.383 6.207 5 1 KKBF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC 85559041 YMTXWKKZUPUPPG-KCLVDFFQSA-O 837.197 13.245 5 1 KKBF endogenous,in-man COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O 96284095 LRJIEZPKWFBSEJ-UHFFFAOYSA-N 513.502 5.470 5 1 KKBF COc1cc2nc(N3CCC(CNC(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCc3c(C)cccc3Cl)c2cc1OC 105136462 HWZQZVUJYFEZRN-UHFFFAOYSA-N 619.122 6.084 5 1 KKBF CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cccc(Cl)c3F)cc2[N+](=O)[O-])CC1 165265915 WAQAFXCXZXQJFE-UHFFFAOYSA-N 879.883 9.244 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC5CCN(C6CC6)CC5)c([N+](=O)[O-])c4)c(Oc4cccc(F)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 165389814 YUMBQIKWPGBNMQ-UHFFFAOYSA-N 871.476 9.123 5 1 KKBF CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H]2CCC[N@+]2(C)[O-])s1 261113490 IJFBNGVHZYYNAH-PDALJILYSA-N 541.636 5.272 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 299806636 FXEQZWHMONOEMA-UWIFZKILSA-N 887.219 13.068 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)C[C@H](O)CC(C)C)[C@@H]3C 299808786 SGQOVVBPYNIZEW-PIWXYUNBSA-N 903.218 12.039 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ncc(Br)cc3F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587157217 JCPDQRIHYBCNKM-UHFFFAOYSA-N 546.308 5.809 5 1 KKBF CNc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587338196 QZWASYSNJJARFM-UHSQPCAPSA-N 528.492 5.482 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748772 WHRKQYRPPAVINT-ZAMGYDSWSA-N 515.335 5.699 5 1 KKBF CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@]2(C[C@@]34O[C@]3(C)C[C@@H](O)CC4(C)C)N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@](C)(O)C1 587837280 FGAYIEDGDCNSAI-CFMKHQHYSA-N 873.001 11.454 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2SCc2ccc(Cl)cc2)N1 587843106 GSXSRSUDBJVGQR-ZAMGYDSWSA-N 521.839 7.066 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@H]1c1ccc(Oc2ccc(F)cc2)c([N+](=O)[O-])c1 961752930 WOYDCSICZAIHKQ-MHZLTWQESA-N 519.573 6.767 5 1 KKBF COc1cc2c(cc1OC)[C@@H](c1ccc(OCc3ccccc3)cc1[N+](=O)[O-])N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962680120 SBJZUXLJNJNLPL-SSEXGKCCSA-N 592.570 6.998 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@]2(C(c3ccc([N+](=O)[O-])cc3)=COc3cc(O)ccc32)N1C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 962721081 VYJCVOQRTBMUGJ-VPHSWYRMSA-N 744.751 7.094 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@]2(C=CN(Nc3ncccc3[N+](=O)[O-])C(=O)[C@@H]2Cc2c(F)cccc2Cl)N1 962923821 GIJAUEOSOFKTIA-HCWRMBROSA-N 646.031 5.316 5 1 KKBF COc1ccc2c(c1OC)[C@@](C)([C@@H](C)Oc1ccc3c(oc(=O)c4ccccc43)c1C)N(C(=O)c1ccccc1N)CC2 963133281 AJQQWZGWARTADF-SMWWQBHQSA-N 578.665 6.235 5 1 KKBF COc1ccccc1[C@@]1(CCc2cc(F)c(F)c(F)c2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963225680 AXFLVOKGEQVEJB-OUXKMDJLSA-N 769.685 7.771 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cc(F)c(O)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227627 QKWZUYMZUPTXIP-IGKIAQTJSA-N 633.516 5.542 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@H](c2c(-c3ccc(Cl)cc3)nc3sc4ccccc4n23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963241541 VSBCUHKIPGKZJV-NHZFLZHXSA-N 788.194 8.741 5 1 KKBF COc1cc([C@H]2c3cc(O)ccc3CCN2c2nc(Cl)nc3c2ncn3C(C)C)ccc1OCc1ccc([N+](=O)[O-])cc1 963915353 MHGSQMFYHQRKJW-NDEPHWFRSA-N 601.063 6.414 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](CC(C)C)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857548120 JKVFNRWTWMZCLD-SANMLTNESA-N 689.574 5.440 5 1 KKBF COc1cc(C[C@H](Cc2ccc3c(ccc4cc5ccccc5cc43)c2)C(=O)C[C@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)ccc1O 2356500623 YQXCNTGPTTZKQR-QJODFBJXSA-N 693.840 8.726 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C=O)=C6CC)c(C)c5C(=O)[C@H]4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C 100774811 PROPHBCDMQAJMH-AIRMCSRUSA-N 606.679 6.299 5 1 KKBF endogenous,in-man CC(C)[C@H]1C[C@@H](O)[C@H](C(C)C)C23c4c5c6c7c8c=5c5c9c%10c(c%11c%12c%13c%14c=%11c2c2c4c4c6c6c%11c7c7c%15c8c9c8c9c%10c%12c%10c%12c%13c%13c%16c%14c2c2c4c6c4c(c2%16)c2c%13c%12c6c(c9%10)c(c8%15)c8c7c%11c4c2c86)C513 150560101 CSAXWNVQLFZOIN-HXOYCJCHSA-N 876.929 17.746 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359915 QGWJKCPXMQKGGF-YYZSEXIJSA-O 786.899 5.577 5 1 KKBF COC(=O)[C@@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714260 USXQLGYBNCFVLQ-VTIYRKAUSA-N 637.848 9.038 5 1 KKBF CCCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)NCC)C(CC)=N1 169716142 QQBCCUCHUBUQEQ-XDSPJLLDSA-N 663.863 6.938 5 1 KKBF CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-] 199612278 FMTXCVYVAOPYBP-PSXMRANNSA-N 827.473 8.271 5 1 KKBF CCCCN(Cc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587193038 QFHUIIHIAWRUPU-UHFFFAOYSA-N 679.729 8.396 5 1 KKBF COc1ccc([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c(Cl)cc4[nH]3)cc2)c(OC)c1 587217224 BLVFDGPYYULLPY-QNGWXLTQSA-N 691.140 8.349 5 1 KKBF CCOC(=O)c1c(-c2ccc(F)c(Cl)c2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587619862 LOJNGDHAQABXDW-UHFFFAOYSA-N 547.948 5.522 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cccc(C(F)(F)F)c3)c(C(C)C)c2c1 587620004 NTCDMCOROMCZQJ-UHFFFAOYSA-N 533.528 6.695 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1cccc(Cn2cc(Br)c([N+](=O)[O-])n2)c1 587854729 FPRZDORBBYGPSV-UHFFFAOYSA-N 565.211 5.860 5 1 KKBF CC(C)(CC[C@]1(C)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 963213115 GIAGCSZDIOXISR-NRUKRWIHSA-N 633.610 5.575 5 1 KKBF C[C@]1(c2ccc(SCC(F)F)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242154 WKUXWMOCPKQLER-FOPBOCKXSA-N 691.665 7.090 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2c(Br)cnn2Cc2ccc(Cl)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963242291 XVLIMJIOJSKTQR-QCENPCRXSA-N 774.968 7.219 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3cccc(C)c3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857577114 ZLDOMKVARCQCCH-QNGWXLTQSA-N 843.742 7.524 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C 2356833416 KFTUCHALFPKAFN-RSEPTCTRSA-N 887.219 12.937 5 1 KKBF O=C(Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)c1ccccc1 43010975 RTBZCURXVGMYKK-UHFFFAOYSA-N 542.416 7.030 5 1 KKBF COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)CC(C)C)C(C)(C)O2 44221774 YDBLUZGUTRZYFH-LOYHVIPDSA-N 531.605 5.587 5 1 KKBF CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nnn[nH]2)cc1 103214476 IVHIYOHUWNXHCH-UHFFFAOYSA-N 569.651 5.302 5 1 KKBF COc1ccc(NC(=O)C2=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(O)=C3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 103958196 COUZLVGVVLLMMX-DFXYEROKSA-N 569.614 6.461 5 1 KKBF O=C(NCCCC[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)C(=O)OCCc1ccccn1)OCc1ccccc1 104964609 KEEGBNDFCKAYTG-AREMUKBSSA-N 617.684 5.094 5 1 KKBF COc1cc2nc(N3CCCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 105125803 ORMZLMMTNHGQTJ-UHFFFAOYSA-N 639.757 5.293 5 1 KKBF C[C@H](Sc1ncccn1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586960482 CHGRRBALKOITKO-ZDUSSCGKSA-N 510.531 5.488 5 1 KKBF Cc1onc(-c2nc3cc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)cc3[nH]2)c1COc1ccc(Cl)cc1 587076370 RGVNCZPYQRPNIH-UHFFFAOYSA-N 593.979 7.041 5 1 KKBF O=C1c2ccc(O)cc2O[C@@](c2ccc(F)cc2)(c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H]1c1ccc(F)cc1 587331504 HMGXCSZTHYRPKD-VPUSJEBWSA-N 507.876 6.535 5 1 KKBF COc1cccc(-c2c([C@H](c3ccc([N+](=O)[O-])cc3)[C@H]3C(=O)Oc4ccccc4C3=O)c(C)nc3c2oc2ccccc23)c1 587361900 BLOBNJXHGLVICP-IGYGKHONSA-N 584.584 7.423 5 1 KKBF CCOc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2ccc(Cl)cc2)cc1 587617613 GQUSDSBERLYLBA-UHFFFAOYSA-N 578.046 7.272 5 1 KKBF CCOC(=O)c1c(-c2ccc(Cl)cc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618002 LIAWYMOBTNVEND-UHFFFAOYSA-N 529.958 5.383 5 1 KKBF Cc1cc(C)n(C[C@]2(c3cccc([N+](=O)[O-])c3)c3[nH]c4ccccc4c3C[C@H](C(=O)O)N2C(=O)c2ccc(Cl)cc2)n1 963029352 YOFIWJRWRHZIPD-JOMNFKBKSA-N 584.032 5.638 5 1 KKBF O=C(O)[C@@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 963187801 SZGNVOKQHAUKCX-PGRDOPGGSA-N 545.728 6.465 5 1 KKBF O=C(O)CCCC[C@@]1(c2ccc(Cl)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963231010 JMMSAQFJUHQLHW-RHBXAEEVSA-N 716.099 7.011 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356597953 ABTRFGSPYXCGMR-LHEWISCISA-N 552.887 11.743 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 4045692 YDRHHCCFYJOOQX-XNMGPUDCSA-N 587.460 5.436 5 1 KKBF C[C@@H](NC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(F)cc1 4207953 IUTPYFKLCHUQNH-HSJHCEBHSA-N 511.893 5.085 5 1 KKBF CCCCCCC1=NO[C@@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@@H]1C(=O)NCCc1c(Cl)cccc1Cl 4216731 CCCZEOGSTYHCRK-RPBOFIJWSA-N 552.455 6.292 5 1 KKBF CC(C)c1cccc(C(C)C)c1NC(=O)N[C@]1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc([N+](=O)[O-])c3c2C1 26819486 NQVLFDYQESLZSG-KXQOOQHDSA-N 650.824 7.785 5 1 KKBF O=c1c2ccc3c4ccc5c(=O)n(CCc6ccccn6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccccn1)c2c37)c4c56 28116958 HPIVXYVMDHARDA-UHFFFAOYSA-N 600.634 5.238 5 1 KKBF COc1cc(/C=C/C(=O)OCCCNCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28638201 XJYVETVQBMZRCL-CCEZHUSRSA-N 557.643 5.802 5 1 KKBF N[C@H](CO)[C@H](O)/C=C/CCCCCCCCCCNC(=O)c1ccc2ccc3cccc4ccc1c2c34 40617221 MUHNCTZBOXUHMT-CEUCWXBISA-N 500.683 6.061 5 1 KKBF CN(CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)CCC1c2ccccc2C=Cc2ccccc21 40874187 HYSQHKYRRHCWCP-UHFFFAOYSA-N 510.638 5.271 5 1 KKBF Cc1nc(-c2cnc(NCc3ccc(OC(F)(F)F)cc3)nc2-c2cccc([N+](=O)[O-])c2)sc1C 82163759 XRXXFWTZVJJKTM-UHFFFAOYSA-N 501.490 6.303 5 1 KKBF CC(/C=C\[C@]12O[C@]1(C)CCCC2(C)C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100823708 HSOIPJLINDKQOV-HQTQKAQGSA-N 568.886 11.028 5 1 KKBF endogenous,in-man C[N+](C)(CCCCCCCCCCCCOc1c(Br)cc(Br)cc1Br)Cc1ccc([N+](=O)[O-])o1 169318987 LQHHYPCPNZHKAK-UHFFFAOYSA-N 668.285 9.032 5 1 KKBF COc1cc2c(c3oc4ccc(C)cc4c(=O)c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2 195497967 HKTXFVWXZLHUBT-CAIGAPMQSA-N 716.780 6.174 5 1 KKBF COc1ccc2c(C)c(CCc3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(=O)oc2c1C 586918854 RJKRXTFERLILCQ-UHFFFAOYSA-N 602.599 6.362 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1 586948717 LHMOJQZQLHIWRX-UHFFFAOYSA-N 571.331 5.908 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587088208 VFJJHUNWNAZEQG-KHPPLWFESA-N 637.479 7.875 5 1 KKBF C[C@@H](OCc1ccccc1)[C@@H](c1nc2cc([N+](=O)[O-])cnc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21 587200572 JFTVKFQXAJWTOV-OLILMLBXSA-N 563.614 6.393 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CCc1nc2c3ccccc3c3ccccc3c2[nH]1)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587206173 VNIWGMGYJYNWQY-MHYLJGINSA-N 631.733 5.891 5 1 KKBF O=C(NC1(c2nc3cc4nc5ccccc5nc4cc3[nH]2)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 587236258 IMTAVGRRAXWNGK-UHFFFAOYSA-N 567.693 8.138 5 1 KKBF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cn1 587247878 WFZCDFHPQUUUQN-UHFFFAOYSA-N 548.555 5.892 5 1 KKBF COc1cc2c3c(c1)O[C@](COC(=O)c1cccc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c1)(c1ccc(C)cc1)[C@@H](C2)C3=O 587434474 WAXUAUHAJPRMTD-OOOSNSGVSA-N 623.574 5.572 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(CCN3CCC(C)CC3)c2c1 587620362 BFTGMWAWUFTATR-UHFFFAOYSA-N 566.655 5.966 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)c3ccc(COc4ccc([N+](=O)[O-])c(C)c4)o3)c(=O)c3ccccc23)c(O)c1 587664037 VPZDIRLRRVNPRZ-UHFFFAOYSA-N 624.694 7.253 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C 587691108 BYAJGTYHZRHAJY-OYLFLEFRSA-N 503.799 6.593 5 1 KKBF COC(=O)c1cccc(Oc2ccc([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)cc2[N+](=O)[O-])c1 587748774 WHRKQYRPPAVINT-ZLOXQWCVSA-N 515.335 5.699 5 1 KKBF CC1=CCCC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H]1C(C)=CCCC1(C)C 936069876 QABFXOMOOYWZLZ-KTGIXOSWSA-N 536.888 12.318 5 1 KKBF in-vitro Cc1cc(Br)cc([C@]2(CCCC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963240630 RHJVLJOGBVSHMQ-RHBXAEEVSA-N 760.550 7.038 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963777848 QUFRLYTUCSTLMI-PMERELPUSA-N 612.038 6.896 5 1 KKBF C1=Cc2cc3cc(C=C(c4ccccc4)c4cccc[n+]4C4CCC([n+]5ccccc5Cc5ccccc5)CC4)c(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3 1857538468 BQONVPGBZQICSV-UHFFFAOYSA-O 740.955 10.767 5 1 KKBF CC(C=CC=C(C)C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1 2356522111 WWUKNXCHIOGECP-QKNXYEETSA-N 618.899 7.924 5 1 KKBF O=C1c2cccc3cc4ccccc4c(c23)C(=O)N1CCCNCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 27522328 JYVZOVKWVWJHNV-UHFFFAOYSA-N 577.640 6.171 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 32822190 MRTUWVDDQVMUCR-ACHCNROVSA-O 518.652 5.320 5 1 KKBF endogenous,in-man CCCCCCn1c(=O)c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c(c6C)c1=O)[C@H](CC)[C@H]5C)c([C@H](C)OC)c4C)[C@@H](C)[C@@H]3CCC(=O)OCCC 58617523 ITOMPCUHQDWCHD-BYBIMQGBSA-N 723.959 9.250 5 1 KKBF O=[N+]([O-])c1ccc(/C(=C/SC2CCCCC2)n2cc(SC3CCCCC3)c(-c3ccc([N+](=O)[O-])cc3)n2)cc1 64235639 RIOJTQSOWLHFBV-OOAXWGSJSA-N 564.733 8.704 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@@]2(C)C[C@H](O)CC3(C)C)C(C)(C)CCC1 85925674 CMOLUFWHADIFGS-XHIIVKSBSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H](O)C(C)(C)O)C(C)(C)C[C@H](O)C1 86040144 JJPMVSRTRMLHST-BKLDWMCASA-N 584.885 9.684 5 1 KKBF in-vitro COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)OC[C@@]3(O)C[C@@]45CC[C@@H]6C(C)(C)CCC[C@@]6(C)[C@@H]4CC[C@@H]3C5)cc3c(c12)OCO3 95909649 KJRNIPCHVAAIKZ-ITGUHTALSA-N 629.750 7.959 5 1 KKBF biogenic,in-vitro CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@@H](O)[C@H]1O 102192342 BOVRCQYBOHNUIF-IXQPGJBUSA-N 600.884 8.655 5 1 KKBF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCCCCOC(=O)C2=C(C)N=C(C)/C(=C(/O)OCC)[C@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1 150346768 FBMLVNDXALQUNW-PYUATRCESA-N 746.770 7.346 5 1 KKBF COC(=O)[C@H](c1ccc(O)cc1)c1c(-c2ccc(O)cc2)c2c3c([nH]c4c(OS(=O)(=O)O)cccc43)c(O)c(-c3ccc(O)cc3)c2n1CCc1ccc(O)cc1 155400656 ADEPXEILCVKTJB-PGUFJCEWSA-N 786.815 7.867 5 1 KKBF CN(C)CCc1ccc(Oc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc2C(=O)NS(=O)(=O)c2ccc(NCC3CCOCC3)c([N+](=O)[O-])c2)cc1 165319060 NIFBBACLSOYKBZ-UHFFFAOYSA-N 867.469 8.091 5 1 KKBF C[N+](C)(C)CCO[P@@](=O)(O)OC[C@@H](COCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21)OCCCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21 169627576 AURANEPHZONRDG-KNGICQBPSA-O 803.183 11.326 5 1 KKBF C[N@+]12CCc3ccccc3[C@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253780533 MRILNLAGSIYBMM-UXRWXGLSSA-N 699.036 10.342 5 1 KKBF CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O 255288106 ZYYNEJWFGGVJQZ-WVVFHAMESA-N 893.168 6.525 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587095266 UIUGCACIGQSCMH-UHFFFAOYSA-N 584.428 7.550 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4ccc(Sc5ccccc5)cc4[nH]3)c-2cc1F 587172712 LHFHPJNXKKQINM-UHFFFAOYSA-N 788.880 10.147 5 1 KKBF CC1=C(c2ccc([N+](=O)[O-])cc2)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccc(O)cc2O1 587343390 SHHPHYXGXFFVMU-JDXGNMNLSA-N 525.488 6.223 5 1 KKBF O=C1C[C@H](c2ccc(Oc3ccccc3C(=O)N3CCCC3)c([N+](=O)[O-])c2)Oc2c1ccc1c2CCCC1 587512531 YNHJICYUONAGKV-MUUNZHRXSA-N 512.562 6.208 5 1 KKBF CSc1ccc([C@@]2(c3ccccc3C(=O)O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1[N+](=O)[O-] 587615149 WOQOWIHRVOIMBV-YWEHKCAJSA-N 529.526 5.626 5 1 KKBF Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)Oc2ccccc2C1=O 587627637 GHKGCFSESRDOLK-JTHBVZDNSA-N 562.422 6.972 5 1 KKBF CCCC[C@H](O)[C@]1(CCCC)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963216514 BUTBCOQNNCGDFK-ITAFUGMPSA-N 647.681 6.406 5 1 KKBF CCCCNC[C@H](O)COc1cc(OCc2cccc(C(F)(F)F)c2)c2c(=O)c3cccc(OC)c3oc2c1 1772571160 FRTRZHAPSZYHNW-FQEVSTJZSA-N 545.554 5.682 5 1 KKBF Cc1nn(-c2ccccc2)c(-n2cncn2)c1[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]1C(=O)c1cccc([N+](=O)[O-])c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c1ccc(CCNC(=O)c2c(-c3ccccc3Cl)noc2-c2cc3c(cc2[N+](=O)[O-])OCO3)cc1 2481567 GTGNMMJZFVJHQD-UHFFFAOYSA-N 535.940 5.670 5 1 KKBF O=[N+]([O-])c1ccc2nc(Oc3ccc(F)cc3[C@H](O)Cn3ccc(-c4ccc(C(F)(F)F)cc4)n3)c(Cc3ccccc3)cc2c1 49639418 ZQCGPYAUIFUDIA-WJOKGBTCSA-N 628.582 8.281 5 1 KKBF O=C(Nc1ccccc1)N(C[C@@H]1CCC[C@H](N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCOCC2)c1 49938387 VLFYTNAHXQPFMC-UHSQPCAPSA-N 733.093 7.302 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccc(F)cc2)[C@H](c2ccccc2)N[C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 64573030 SPVLXLKDUQTNJT-PPYDQSFFSA-N 579.584 5.452 5 1 KKBF Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)[C@H](c3ccco3)C2)cc1 82186076 KITQOAPFDISHBJ-DEOSSOPVSA-N 625.641 5.054 5 1 KKBF CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCn4cc(CCCCCCN5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@H](C1)C2 95536824 DRYDFCTXPZWATR-APGZTRBBSA-N 790.409 9.654 5 1 KKBF COc1ccccc1CNCCCCCCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCCCCCCNCc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 95543188 PISGSZJRRAOABS-UHFFFAOYSA-N 817.084 8.904 5 1 KKBF CC1=C[C@@H](O)CC(C)(C)/C1=C\C=C(C)\C=C\C=C(C)\C=C\C=C\C(C)=C\C=C\C(C)=C\C=C1/C(C)(C)C[C@H](O)C[C@@]1(C)O 139163991 GVOORTVDJMSUHI-NNGSYPNRSA-N 584.885 9.518 5 1 KKBF CCCCCCn1c(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(c-2n3)c1=O)[C@@H](CCC(=O)OC)[C@@H]6C)c(C)c5CC)[C@@]1(C)C4=CC=C(C(=O)OC)[C@@H]1C(=O)OC 150538904 FDAMJIJYCHKVAL-BAOZNYLKSA-N 803.957 7.223 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 169298648 HXMKDDKWRMCIPU-XLWGAEFPSA-N 561.594 5.313 5 1 KKBF CC(C)C[C@H](C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@@H](C)CC(C)C 169359510 LMBKWJKGISNKRQ-LYWOHPCHSA-N 775.878 5.227 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@@H]1c1ccccc1C(F)(F)F 169714283 UKISAADYUGUMGQ-AHKZPQOWSA-N 553.686 6.697 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(cc5nc(c3CC2=O)[C@@H](CCC(=O)OC)[C@@H]5C)c(C)c4[C@@H](C)O)C(C)=C1[C@H](C)CC 238745047 KMWBNODISFGXEN-JHBZICRXSA-N 608.783 7.795 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@]4(O)C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@@H]3C 238761154 FXEQZWHMONOEMA-IFUXDWAKSA-N 887.219 13.068 5 1 KKBF C[N@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCCCCCCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253780519 MRILNLAGSIYBMM-SGGCHTPCSA-N 699.036 10.342 5 1 KKBF CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(C)(C)N(C)C(C)(C)C7)cc(O)c6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 299843967 NYQQCQUICGAJKY-FSCYXHAYSA-N 969.142 7.354 5 1 KKBF C[C@@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C\C=5)C7)[C@@H]%10[C@@H]4[C@@]31C[N+](C)(C)C[C@@]%12%151 377819886 GKXOHNJWRRFFIC-IHOSQTBGSA-N 857.028 11.788 5 1 KKBF CS(=O)(=O)c1cc(-c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc([N+](=O)[O-])c1Cl 586926899 QNDNBFSQPXYYNJ-UHFFFAOYSA-N 536.791 5.537 5 1 KKBF O=C1c2ccccc2[C@H](c2nc3cc4nc5ccccc5nc4cc3[nH]2)[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCC1 587053455 CHSCZQREYVDJRU-IOWSJCHKSA-N 578.503 8.238 5 1 KKBF C[C@]1(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587557594 NOOSHMWKIDACPE-LEAFIULHSA-N 501.466 5.896 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3cc(Cl)ccc3Cl)c(C(=O)C(F)(F)F)c2c1 587618866 XRAWNSHZPXBLKH-UHFFFAOYSA-N 588.347 6.604 5 1 KKBF Cc1ccc(Oc2c([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)c3ccccc3n2C)c([N+](=O)[O-])c1 587745247 HBKYLOWGEOGHTC-BZQUYTCOSA-N 524.390 6.712 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CCNc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(Cl)cc1 961778298 QHZFLFXVEIHWRR-HKBQPEDESA-N 597.543 7.799 5 1 KKBF CC1(C)CC(=O)C([C@H](c2ccccc2F)[C@@H]2C(=O)CC(C)(C)C[C@]23c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC2c3ccccc3-c3ccccc32)C(=O)C1 963219966 UWERUCPDTFZCCD-HRYHQSLJSA-N 861.876 8.167 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cccc3[nH]nc(I)c23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963229015 GQKVCWUTBLXZNX-IGKIAQTJSA-N 747.458 6.039 5 1 KKBF COc1cc(-c2onc(-c3ccccc3Cl)c2C(=O)NCCc2c(Cl)cccc2Cl)c([N+](=O)[O-])cc1OC 2481575 RJASCXWWVYJFPL-UHFFFAOYSA-N 576.820 6.867 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 13544270 LAXQYRRMGGEGOH-JXRLJXCWSA-O 544.690 5.876 5 1 KKBF endogenous,in-man COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1cccnc1 28524540 ASWLHVCNQDHIJK-UHFFFAOYSA-N 520.615 5.609 5 1 KKBF C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)c(C)c4CCC(=O)O)C(CCC(=O)O)=C3C 32786290 KECOXFKVIHSIBO-UHFFFAOYSA-N 608.695 7.183 5 1 KKBF endogenous,in-man CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C(=O)COC(=O)c3ccc([N+](=O)[O-])cc3)n2C1 66112132 YKRMUGLLMHKHJD-UHFFFAOYSA-N 528.992 7.006 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)/C=C/[C@H]1C(C)=CCCC1(C)C 85882563 WGIYGODPCLMGQH-KAOJQFMJSA-N 536.888 12.628 5 1 KKBF endogenous,in-man CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)\C=C\[C@@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C[C@H](O)C1 100823714 LMIFPRVTIOZTJN-MHUKRDKOSA-N 584.885 9.759 5 1 KKBF endogenous,in-man C[N+]1(C)[C@H]2CC[C@H]1CC(=CCO[P@@](=O)(O)OCCCCCCCCCCC=C1C3CC4CC(C3)CC1C4)C2 101155514 HEDBTNFXJOBBAP-WCNFIQRYSA-O 548.769 8.341 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)/C(Cl)=C/C(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2 150541001 GJZJMBWSUVESMY-YGUNZTKQSA-N 993.588 7.841 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359498 UNNYHGFSXOIDCD-SRJZRKSHSA-O 786.899 5.577 5 1 KKBF C1=C[C@H]([N@+]23CC[C@H]4[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]4N(c2ccccc2)[C@@H]2OCC=C4C[N@@+]6([C@H]7C=CCCC7)CC[C@]78c9ccccc9N5[C@H]7[C@H]2[C@H]4C[C@@H]86)C3)CCC1 253656663 WIHLVGZFKARCLL-OKCQGKNGSA-N 749.056 7.878 5 1 KKBF COc1ccc2nc3c(C)c4ccn(CC(=O)N(CCCCCN)CCOc5ccc(/C(=C(/Cl)c6ccccc6)c6ccccc6)cc5)cc4c(C)c3c2c1 377407361 OTEIUJLHYMHKJE-XVIFHXHVSA-N 751.371 10.160 5 1 KKBF O=[N+]([O-])c1cc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)ccc1Sc1nc2ccccc2s1 587038074 QBLWPFWMWCZRLF-UHFFFAOYSA-N 504.596 8.205 5 1 KKBF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587141565 TXHASABHNZECIJ-OAHLLOKOSA-N 519.780 5.092 5 1 KKBF Cc1cc2[nH]c([C@@H](N)Cc3cc(I)c(Oc4cc(I)c(O)c(I)c4)c(I)c3)nc2cc1[N+](=O)[O-] 587181094 ROLQOZQNPBCVKK-INIZCTEOSA-N 908.010 6.938 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C(F)(F)F)cc3)c(-c3ccc4ccccc4n3)c2c1 587619169 BPKFQXYKQHHOBW-UHFFFAOYSA-N 618.593 7.787 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C(=O)N2CCN(Cc3ccccc3)CC2)(c2c[nH]c3ccc([N+](=O)[O-])cc23)N1 587752287 QOINGWWMIHEXIA-ADSBAMQRSA-N 606.496 5.100 5 1 KKBF CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587958197 BRHDYSFXJJPVME-XSCOUVMYSA-N 526.519 9.088 5 1 KKBF O=C([C@H]1Cc2ccccc2[C@@](CCSc2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1)C(F)(F)F 962759027 AIDAKAIMNQEQOR-ISKFKSNPSA-N 520.960 6.320 5 1 KKBF COc1ccc2c(c1OC)[C@H](c1c(C)c(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)n3ccccc13)NCC21CCOCC1 963186041 FTCWMCOMCKRGTO-MHZLTWQESA-N 576.049 5.798 5 1 KKBF Cc1ccc(C)c(-c2n[nH]cc2[C@@H]2c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963230757 HVRKSOPFULXLFW-BHDXBOSCSA-N 675.654 6.565 5 1 KKBF CCCC[N+](C)(CCCC)CCCOc1c(-c2ccc(OCC=C(C)C)cc2)oc2cc(OCC=C(C)C)cc(O)c2c1=O 1911578317 NYQKXQLYJCAMKJ-UHFFFAOYSA-O 606.824 8.671 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1[C@@H](C)CC=CC1(C)C 2356512946 LNGCBXNZYMPNCA-JSXFGMRASA-N 536.888 12.318 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3[C@@H]4C=CC[C@]56C[C@]7(CC[C@H](CCc8ccc9cc%10ccccc%10cc9c8)C7)[C@H](O)C[C@@H]5[C@H](O)C[C@H]([C@@H]3CC[C@@H]1[C@]2(C)O)[C@@H]46 2356812154 BSGIHDXWLGFDQL-IRUZGZLOSA-N 714.047 9.180 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(CO)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@H](CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C 2356833415 KFTUCHALFPKAFN-QZEZKREBSA-N 887.219 12.937 5 1 KKBF COc1cc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCc2ccccc2Br)c([N+](=O)[O-])cc1OC 4055461 KJVJUYUGLSWNSA-UPVQGACJSA-N 574.815 5.436 5 1 KKBF CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1 4153846 XWHWJQUFBXEXPC-LMDNVDAOSA-N 511.937 5.755 5 1 KKBF COc1ccccc1CNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4211714 WFMRWEDEMUYZEG-JTHBVZDNSA-N 500.338 5.318 5 1 KKBF COc1ccc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 82174846 HEUQOYKOPJDDCA-MUUNZHRXSA-N 665.706 5.469 5 1 KKBF CC(C)=CC[C@H](/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@@H]1C(C)=CC[C@@H](C/C=C(\C)CO)C1(C)C)C(C)(C)O 85880802 RCXMORFHIARFMO-UJAHVRRTSA-N 705.124 13.736 5 1 KKBF C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)CCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 95539701 NWWHKSSGDQVPGL-VLEBYTNZSA-N 805.076 7.264 5 1 KKBF NC1CC[N+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)CC1 95613029 STADNAVZDNIDMI-VNUGCNKXSA-O 780.868 6.231 5 1 KKBF O=[N+]([O-])c1cccc(C([P@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)[P@@]2(=O)Oc3ccccc3CN2c2ccc(F)c(Cl)c2)c1 95615751 XRCRSLIQUFTAOM-JXXRAUJJSA-N 728.412 10.763 5 1 KKBF COc1cc(/C=C/OC(=O)[C@H]2CC[C@@H](N(C)[C@H]3CC[C@@H](C(=O)Oc4c5ccccc5cc5ccccc45)CC3)CC2)cc(OC)c1OC 150607243 QZENZUPUZLKGQA-VWDLKQMGSA-N 651.800 8.188 5 1 KKBF O=C1c2c(c3c4ccccc4n([C@@H]4O[C@H](COc5ccccc5)[C@H](Oc5ccccc5)[C@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1 254088648 PAURPGGUSMMYDO-JTPSQQOVSA-N 928.058 10.907 5 1 KKBF O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O 473151254 OQKABKQHXVJGKK-XCZPVHLTSA-N 667.527 5.148 5 1 KKBF O=c1cc(-c2ccccc2)oc2cc(OCCCCN=c3[nH]c4ccc([N+](=O)[O-])cc4s3)cc(O)c12 473154691 KJQCZKBUTDSPRO-UHFFFAOYSA-N 503.536 5.377 5 1 KKBF CCOC(=O)C[C@]1(c2cc([N+](=O)[O-])c(Cl)cc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587545362 OYPPEAUSSNKGHR-XUZZJYLKSA-N 518.305 5.418 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C 587548376 WLAZJTOSCWASAZ-LSYYVWMOSA-N 501.922 6.476 5 1 KKBF Cc1c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587691408 FSVWDZYZYMUBFK-YEBMWUKDSA-N 556.819 6.566 5 1 KKBF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587925500 BRKWFWJEAAFHNX-LJQANCHMSA-N 550.567 6.404 5 1 KKBF CC[C@@]1(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)CC(=O)c2ccccc2C1 587962173 VPVYKHXMPJNBMT-UMSFTDKQSA-N 558.590 6.613 5 1 KKBF O=C(O)[C@H]1Cc2ccc(F)c(F)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccs2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963038048 KTYLSJBCKIKOCG-BVGRYSDNSA-N 638.648 7.487 5 1 KKBF Cc1nc(OCc2cn(CCNc3ccnc4cc(Cl)ccc34)nn2)nc(-c2ccccc2[N+](=O)[O-])c1C(=O)OC(C)C 1857750903 SCLORUCGYZSDNM-UHFFFAOYSA-N 603.039 5.410 5 1 KKBF CC(C=CC=C(C)C=C[C@H]1C(C)=CC[C@H](CC=C(C)CO)C1(C)C)=CC=CC=C(C)C=CC=C(C)CC[C@@H]1C(C)=CC[C@@H](CC=C(C)CO[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C1(C)C 2356516731 HMTLKEAGQADUSV-YZDXRBOASA-N 869.281 11.475 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1 2356620734 DCWLOCNJVDYFMA-XERVTFIWSA-N 568.886 10.788 5 1 KKBF CO[C@H]1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)C1 2356770592 CHXMWPSKJUTLIQ-AARKOHAPSA-N 582.913 11.202 5 1 KKBF CCSc1ccnc(C[S@](=O)c2nc3ccccc3n2C(=O)OCc2ccc([N+](=O)[O-])cc2)c1C 13820792 XHVRBDKLEAIHJP-PGUFJCEWSA-N 510.597 5.253 5 1 KKBF C[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1 13862630 GAWADCCAEQQLNX-UHFFFAOYSA-O 516.533 7.317 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)Cc2cccc3ccccc23)c(C(=O)c2ccccc2)c1 27187481 HSNXKBCTDUZGDI-ZBJSNUHESA-N 621.649 8.072 5 1 KKBF CCN(CC)CC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 27639332 QETMIYRHIXHGJK-MHTZHOPKSA-N 530.503 7.423 5 1 KKBF COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)cc1 29123710 OAHKIPKYPDUCHG-QHCPKHFHSA-N 577.609 5.791 5 1 KKBF CCCCc1nc2ccn(Cc3ccccc3[N+](=O)[O-])c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 29394315 AQTVBIULRJMSFA-UHFFFAOYSA-N 560.618 5.393 5 1 KKBF COc1cc2c(cc1OCCCCCOc1ccc(-c3cc4ccccc4c4ccccc34)cc1)N=C[C@@H]1CCCN1C2=O 49807798 VQCLAKXGGUCYSQ-NDEPHWFRSA-N 584.716 8.617 5 1 KKBF CCCCCc1nc(-c2cnc(NCc3ccccc3C(F)(F)F)nc2-c2ccc([N+](=O)[O-])cc2)oc1C 82174017 LDRALMLZIPRZKO-UHFFFAOYSA-N 525.531 7.379 5 1 KKBF CC(C)(C)c1ccc(CNc2ncc(-c3ncc(-c4ccc(Cl)c(Cl)c4)s3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 105190724 UWQPEAKSRBMOQA-UHFFFAOYSA-N 590.536 9.059 5 1 KKBF CN(C)c1ccc2cc3ccc(N(C)C)cc3[n+](CCCOc3ccc(-c4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)cc3)c2c1 150531395 BRVDHUZMYRIYSV-UHFFFAOYSA-N 937.184 14.519 5 1 KKBF COc1cc2nc(NCCCCNC(=O)CCCc3ccc([N+](=O)[O-])cc3)nc(NCCc3cccc(OC)c3OC)c2cc1OC 163965578 GUQDTZGLESVOFR-UHFFFAOYSA-N 646.745 5.558 5 1 KKBF O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cccc(Cl)c1 165275750 GPQCKPDSCZTKAA-UHFFFAOYSA-N 830.791 8.640 5 1 KKBF CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1OC(=O)C(Br)=C1Sc1nnc(-c2ccc([N+](=O)[O-])cc2)s1 169296148 RIUKCSSXNKJEPF-HGTOXVDESA-N 554.488 6.172 5 1 KKBF COC(=O)[C@H]1C(C)=NC(C)=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)[C@H]1c1ccccc1C(F)(F)F 169714285 UKISAADYUGUMGQ-BDYUSTAISA-N 553.686 6.697 5 1 KKBF O=C1C[C@@H](C(=O)N2CCc3ccccc3[C@H]2C[N+]2(Cc3ccc(F)cc3)CCCC2)c2cc(Cl)ccc21 209477543 UTNKRMYPLPPSIW-FQLXRVMXSA-N 518.052 6.086 5 1 KKBF O=C(N[C@H](CO[P@](=O)(O)OCc1ccccc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)OCC1c2ccccc2-c2ccccc21 586922988 NYTPKCTVJCTWKB-HHHXNRCGSA-N 659.548 6.293 5 1 KKBF CN(C)CCOc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587172397 HTNLEKPOESAGFZ-UHFFFAOYSA-N 767.837 7.937 5 1 KKBF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2c([N+](=O)[O-])cccc21 587469443 FDYLJSDVBZNEMJ-GDLZYMKVSA-N 538.597 5.666 5 1 KKBF O=C(c1ccc(Br)cc1)c1c(-c2ccc(Br)cc2)[nH]c2cccc([N+](=O)[O-])c12 587644284 SRLOBCGABXGMOX-UHFFFAOYSA-N 500.146 6.499 5 1 KKBF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1COc1ccc([N+](=O)[O-])cc1Cl 587694510 LZZXHIFKWXAMPZ-YEBMWUKDSA-N 535.797 6.361 5 1 KKBF Cc1cc([C@@]2(c3ccc(Cl)cc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)ccc1Cl 963016645 LHTNROSWZOACPM-MSEJLTFDSA-N 604.537 7.741 5 1 KKBF COc1cc([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 963092290 JOMJBCQUKJIOJR-VQIIKMDRSA-N 833.635 9.301 5 1 KKBF CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1Cc2ccc(OP(=O)(O)O)cc2[C@@](C)(c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(F)c2)N1C(C)=O 963316540 MHBVIGKEMVNIRE-QCBVKJJZSA-N 842.855 6.380 5 1 KKBF COc1ccc2c(c1OC)[C@@](c1cc3ccccc3c3ccccc13)(C(F)(F)F)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963807107 ISDUBLWCFDVXCA-DHUJRADRSA-N 608.616 7.565 5 1 KKBF COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1 1857535116 GXPGELKRPGCFGK-HKBQPEDESA-N 762.628 6.118 5 1 KKBF COc1cc2cc(-c3nc4cc(Cl)ccc4n3Cc3ccccc3)c3cc(OC)c(OC)cc3c2cc1OC 1857763156 AUKXOTJRIOYMBJ-UHFFFAOYSA-N 539.031 7.746 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c-5c(O)c4C(=O)OC)C(C=CC(=O)O)=C3C 2356285876 UYSUNDXMKIQRCS-UHFFFAOYSA-N 588.664 7.329 5 1 KKBF COc1c(C[C@H](C)OC(=O)c2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 2356581744 JOOZUXNDUSFGAL-RTWAWAEBSA-N 774.775 6.623 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C)=CC=CC=C(C)C=CC(C)=C(C)C=C[C@H]1C(C)=CC[C@H](CC(C)=CCO)C1(C)C 2356681013 BBIJUXNHOYRCKI-UFPYRVPGSA-N 719.151 13.817 5 1 KKBF CCCC(=O)OC[C@H]1O[C@H](OC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C=CCC2(C)C)[C@@H](O)[C@H](O)[C@H]1O 2356706889 WRRFRVMEHWIGOT-STULAMTKSA-N 783.103 10.694 5 1 KKBF CN(CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12)CCCNC(=O)c1ccc(Cl)c2cc3ccccc3nc12 26469580 BLCYFJOUMZPEQG-UHFFFAOYSA-N 624.572 7.268 5 1 KKBF Oc1ccc2[nH]c3ccc4cc[n+](CCN5CCC(C6CCN(CC[n+]7ccc8ccc9[nH]c%10ccc(O)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 28764360 HJPFQYJLYWTLFB-UHFFFAOYSA-P 690.892 7.372 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCCN(C)CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)c3nc12 28767191 LABIOTOTDTUUOR-UHFFFAOYSA-N 585.712 5.368 5 1 KKBF Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2CCc1cc(N)nc2c1ccc1ccccc12 85594005 MFSYZAHBKDPSEE-OCAWXEAYSA-N 620.702 6.601 5 1 KKBF biogenic,in-vitro COc1ccc(C[N@@+]23CC[C@@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N2c4ccccc4[C@@]45CC[N@+]7(Cc8ccc(OC)c(OC)c8)CC8=CCO[C@@H]6[C@@H]([C@H]24)[C@H]8C[C@@H]57)C3)cc1OC 253868548 CECAKDDCVJSYQL-YSSIMGDLSA-N 887.134 7.731 5 1 KKBF C=Cc1c(C)c2cc3nc(c(CC(=O)NCCN4C(=O)C[C@H](SC[C@H](N)C(=O)O)C4=O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]3C 473137661 ZBEBSAIWLXGEAT-JXOITUSNSA-N 868.026 5.474 5 1 KKBF Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587083483 WNRSHNIAKDWULP-RMKNXTFCSA-N 507.175 6.264 5 1 KKBF O=c1c(-c2nc3c([N+](=O)[O-])cc(Br)cc3[nH]2)cccn1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 587110613 COSGTTSUARMGTB-UHFFFAOYSA-N 561.236 6.148 5 1 KKBF COC(=O)[C@H](c1ccc(Cl)cc1)c1c(-c2ccccc2)[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc12 587618839 WQCDJSVHFAYQNU-AREMUKBSSA-N 606.056 6.511 5 1 KKBF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C 587683702 WVIDLKVWUCPVCX-WIUDPPPLSA-N 568.241 5.444 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H]([C@H]2CCCN(c3ccc(C(F)(F)F)cc3)C2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963230252 XHJQQGSFHWJZGE-DKVCPDKVSA-N 732.668 7.446 5 1 KKBF COc1ccccc1[C@]1(c2ccc(C)nc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963239325 PWYXOQQTCDLHNY-VHRGECNRSA-N 702.676 6.473 5 1 KKBF CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C 1561523289 KBPHJBAIARWVSC-BJVNNPSMSA-N 568.886 10.403 5 1 KKBF CC1=NN(c2ccc([N+](=O)[O-])cc2)C/C1=C/c1cn(-c2ccccc2)nc1-c1cc2cc(Br)ccc2oc1=O 1911577249 RQIUVDKNAPDYSM-MOSHPQCFSA-N 582.414 6.596 5 1 KKBF CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C1 4077437 ANRJQJLLOVPYIQ-XJABCFGWSA-N 549.411 5.119 5 1 KKBF CO[C@H](COCCCCCCCCCCCCCCCCc1ccccc1)CO[P@](=O)(O)OCC[N+](C)(C)C 28233523 VMKWZGNEDPCNDQ-WJOKGBTCSA-O 572.788 7.562 5 1 KKBF O=C(NC1CC[N+]([O-])(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 28383300 FDUXETILSFJQIF-UHFFFAOYSA-N 709.731 8.395 5 1 KKBF O=C(O)C1CCN(c2cc(N3CCN(c4c([N+](=O)[O-])ccc(C(F)(F)F)c4[N+](=O)[O-])CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1 49760061 VPEHMIIVDPKQOD-UHFFFAOYSA-N 636.462 5.076 5 1 KKBF O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 53313577 YRRXIOVRGOUIJG-HYARGMPZSA-N 500.898 6.645 5 1 KKBF C1=Cc2cc3cc(-c4c5nc(cc6ccc(cc7nc(cc8ccc4[nH]8)C=C7)[nH]6)C=C5)c(cc4nc(cc5ccc(cc1n2)[nH]5)C=C4)[nH]3 64625106 FVWKJVIYUMMXQX-UHFFFAOYSA-N 618.704 9.292 5 1 KKBF in-vitro O=[N+]([O-])c1cccc([C@H]2O[C@@H](c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)[C@H]3CCCCN23)c1 66259333 JEMBGEPGIXWINA-BVYCBKJFSA-N 511.422 6.805 5 1 KKBF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 84741751 HHVWEFKQNTYHKX-WAYWQWQTSA-N 551.577 5.427 5 1 KKBF CCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562810 UJZMLLMWTJZZJX-WPNBCRARSA-O 781.089 11.684 5 1 KKBF endogenous,in-man CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3c(OCCOCCOCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cccc13)C2 150591663 KMQUSSWWYBEKHN-PKQPGRETSA-N 848.979 5.999 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C 169359917 QGWJKCPXMQKGGF-ROHPVCEJSA-O 786.899 5.577 5 1 KKBF COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCCCCCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2)cc1OC 253638246 OAFBIZYJUXENKR-UXZLHYHTSA-N 821.109 8.680 5 1 KKBF CC(C)=CC[C@@H]1CCC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](C/C=C(\C)CO)C(C)(C)O)C1(C)C 255284748 YMLLDNCZCPDJIV-SQVAMUPHSA-N 705.124 13.880 5 1 KKBF CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(C)ccc6nc-5c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 299823533 FILPLMRNGCCANH-FAGMVECYSA-N 798.886 6.258 5 1 KKBF O=Cc1ccc(OCc2occc2-c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 586900750 LMGMSQGJLVYPFS-UHFFFAOYSA-N 572.529 6.496 5 1 KKBF CS(=O)(=O)c1cc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)cc([N+](=O)[O-])c1Cl 586927003 RTIZXPKRDXWERV-UHFFFAOYSA-N 574.946 5.015 5 1 KKBF N[C@H](Cc1cccc(Br)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586985047 XDMUHMYZHCOFLD-JOCHJYFZSA-N 570.399 5.850 5 1 KKBF O=C(N[C@@H](Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1)c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 587167507 SQEPMHVCTYFAIC-DEOSSOPVSA-N 567.533 6.341 5 1 KKBF O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587224717 QJXGFSLKMGINGC-IOLBBIBUSA-N 829.866 6.726 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C 587328771 VMMXXZGSTIWRRA-YTMVLYRLSA-N 517.940 7.012 5 1 KKBF CC(C)c1nn(C)c2c1[C@]1(CC(C)(C)CC3=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccccc1N3)NCC2 962923917 ZFHDTJXEAUPOMJ-PQHLKRTFSA-N 512.658 6.146 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@@H](c2cnn(Cc3ccccc3Cl)c2)N1 963027369 SLBJDOXVGUALDV-IOWSJCHKSA-N 560.057 5.822 5 1 KKBF O=C(O)[C@H]1Cc2cc(F)c(F)cc2[C@H](c2ccc3ncccc3c2[N+](=O)[O-])N1C(=O)OCC1c2ccccc2-c2ccccc21 963041045 PCHLYARAXHGXDR-JSOSNVBQSA-N 607.569 6.771 5 1 KKBF CCOC(=O)c1ccc([C@]2(c3ccccc3Br)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963219894 UTKWYGKNGBCUHB-QQLMSYFVSA-N 808.594 7.700 5 1 KKBF COc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc(C(F)(F)F)c3)n2Cc2ccccc2)cc1 1857559965 SRXVIEJMCQRMOZ-UHFFFAOYSA-N 500.502 6.221 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356727109 GYOAOIUWKMSJGW-LNRZAZRQSA-N 713.012 9.347 5 1 KKBF CCOc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)[C@H](NC(=O)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)[C@@H](OC)C(N)=O)cc2)c(OC(C)C)c1O 2356807266 VIQRTJTYLOOEMK-FOYYQAIFSA-N 905.874 5.179 5 1 KKBF NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 15936205 GHXQCQCPCPBWDP-NRFANRHFSA-N 517.424 5.229 5 3 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1cccc(Br)c1)C(C)(C)O2 49844770 JZQWQDIPCWKGGQ-DYZNQRIRSA-N 656.529 7.016 5 1 KKBF COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc([N+](=O)[O-])ccc1-c1cc(C(C)C)ccc1OC 64550067 UQIMIGXNMDDUAE-UHFFFAOYSA-N 584.513 8.200 5 1 KKBF O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc(Nc2ccc(C(=O)O)cc2)c2cc([N+](=O)[O-])ccc2n1 71319388 IZZCNXIINQCGSY-UHFFFAOYSA-N 512.404 5.643 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO[P@@](=O)(O)OCC[N+](C)(C)C 85562694 XHYNDSMXBCQTGB-QAZDULRXSA-O 891.289 14.581 5 1 KKBF endogenous,in-man CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC 85563126 DPKMAQOWGMOVRJ-PJJCPRGKSA-O 861.219 13.577 5 1 KKBF endogenous,in-man COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)c3cc(-c5ccc([N+](=O)[O-])cc5)n5nc(-c6ccccc6)cc5n3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 95596470 KNARAEKAHJNADQ-SBVMXGHTSA-N 755.740 6.132 5 1 KKBF COc1cc2nc(N3CCN(C(=O)CCCc4ccc([N+](=O)[O-])cc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC 163955816 HUDOULBAAOFBSM-UHFFFAOYSA-N 653.784 5.303 5 1 KKBF Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OC(C)(C)C)c2nc3cc4nc5ccccc5nc4cc3[nH]2)c(C)c1 586931758 CQTBWNDPQZERQG-QHCPKHFHSA-N 630.775 5.433 5 1 KKBF CN(C)c1cccc2c(S(=O)(=O)N[C@H](CCCNC(=N)N)c3nc4c5ccccc5c5ccccc5c4[nH]3)cccc12 586934783 DTYLAVKYSXNURC-AREMUKBSSA-N 579.730 5.371 5 1 KKBF CCn1cc(Br)c(Cc2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)n1 587001324 WDXIJFSQEUXGPT-UHFFFAOYSA-N 559.376 5.415 5 1 KKBF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587046314 FSOYVQRUCFDTPW-PMERELPUSA-N 614.533 8.354 5 1 KKBF O=[N+]([O-])c1cc(Br)cc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c12 587061343 DVKQYZUXBCIBBC-UHFFFAOYSA-N 511.763 6.588 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(OC(F)(F)F)c4[nH]3)c-2cc1F 587172717 LQSAFHHPYLABNM-UHFFFAOYSA-N 764.711 8.895 5 1 KKBF CCOc1ccc(-c2nn(C(=O)[C@H](C)Oc3ccc(C)cc3[N+](=O)[O-])c(=O)c3ccccc23)cc1OCC 587669894 RBFYSKLDFQSWLX-SFHVURJKSA-N 517.538 5.185 5 1 KKBF O=C(Nc1ccc2[nH]c3ccccc3c(=O)c2c1)[C@@H]1Cc2ccccc2[C@](c2ccc(Cl)c(Cl)c2)(c2cncc3ccccc23)N1 963027385 SODDCZHQCXVKAQ-ZGAWMTGXSA-N 641.558 7.981 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CC(F)(F)F)(c2ccc(F)cc2F)N1C(=O)OCC1c2ccccc2-c2ccccc21 963217935 DQIXDNQSAPIROO-IEWVHIKDSA-N 699.541 6.943 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@](CCc2cc(F)c(F)c(F)c2)(c2ccc(F)cc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963240897 SRTCHDBKRKZLPA-GSSDHLSPSA-N 757.649 7.902 5 1 KKBF COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)[C@H](c1ccc(F)cc1F)C1=C(COC1=O)N3 1772641930 IPFVJSWNRCWEKI-VWLOTQADSA-N 519.500 5.674 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)[C@H](O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C)[C@H](O)CCC1(C)C 2356706607 NBVLTLNEPSZSSA-LQPVWEDNSA-N 570.902 10.483 5 1 KKBF CCCCC/C=C/C/C=C/CCCCCCC[C@@H]1OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)O1 28759556 RIGYYDBUJVIUEP-SSNCGXALSA-O 504.669 6.381 5 1 KKBF COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(C)=O)[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(C)(C)O2 42806336 KNUFORAIMLRYIQ-UHZIDRDGSA-N 622.630 6.162 5 1 KKBF COC(=O)C1=C(C)NC(C)=C(C(=O)OCC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)[C@@H]1c1cccc([N+](=O)[O-])c1 49126205 YPFDGVBHVPSTMI-MGGWKRBGSA-N 508.615 5.542 5 1 KKBF O=[N+]([O-])c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccc([N+](=O)[O-])cc6)c5)cc4)cc3)c2)cc1 73169257 MIDJZEVNBYLNIN-UHFFFAOYSA-N 558.598 5.423 5 1 KKBF Cc1ccc(CCNc2ncc(C(=O)N(Cc3ccccc3)C(C)C)c(-c3cccc([N+](=O)[O-])c3)n2)cc1 82136170 DPKDVYRZVNNMCM-UHFFFAOYSA-N 509.610 6.066 5 1 KKBF CCN(CC)CCCOc1cc2oc3cc(OCCCN(CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C 95590826 SDBGVFROMBREDG-UHFFFAOYSA-N 636.874 7.899 5 1 KKBF O=C(O)COc1ccc(-c2c3nc(c(-c4ccc(F)cc4)c4ccc(s4)c(-c4ccc(F)cc4)c4nc(c(-c5ccc(F)cc5)c5ccc2s5)C=C4)C=C3)cc1 95613281 OLEGFFBEOAYIEX-UHFFFAOYSA-N 776.861 12.671 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](O)C(C)(C)O)C(C)(C)C[C@@H](O)[C@@H]1O 102192335 BOVRCQYBOHNUIF-JXMXRXDPSA-N 600.884 8.655 5 1 KKBF O=C(Cn1c2ccccc2c2nc3ccccc3nc21)N1N=C(c2cc3cc(O)ccc3o2)C[C@H]1c1cccc([N+](=O)[O-])c1 103174926 IQYQLECUHNGRCU-NDEPHWFRSA-N 582.576 6.476 5 1 KKBF COc1ccc2nc3ccc4ccn(CCN5CCC(C6CCN(CCn7ccc8ccc9nc%10ccc(OC)cc%10c9c8c7)CC6)CC5)cc4c3c2c1 150544599 NHUWXMNVGMRODJ-UHFFFAOYSA-N 716.930 9.140 5 1 KKBF in-vitro CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c(C(=O)O)c(C(F)(F)F)n(C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] 150571902 UWYKNCZOODZGDE-PGUFJCEWSA-N 962.517 10.290 5 1 KKBF O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(-n3ccc4c(-c5ccc(C(F)(F)F)cc5)cccc43)c2)cc1 169307538 MZXCPWOMNDHPTO-UHFFFAOYSA-N 537.519 7.025 5 1 KKBF COc1ccc2nc3c(c(C)nn3[C@H]3CN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)C[C@@H](/C=C/CC(=O)c4ccccc4)O3)c(Cl)c2c1 169721643 NEIHTTLGPVTTPI-CGFGNYJJSA-N 662.124 5.881 5 1 KKBF CCc1c2c3[nH]c1cc1nc(cc4[nH]c(c(C)c5nc(c3CC2=O)[C@H](CCC(=O)OC)[C@H]5C)c(C)c4[C@@H](C)O)C(C)=C1[C@H](C)CC 238733029 KQLJUWCOIREOFQ-HGEDTPFNSA-N 622.810 8.103 5 1 KKBF CC(C)=CCC/C(C)=C\Cc1cc(O)cc2c1c(=O)oc1c3cc(O)cc(C/C=C(/C)CCC=C(C)C)c3c(=O)oc21 238785778 OXYVWKLDNJIBAP-GACBQCINSA-N 568.710 8.934 5 1 KKBF Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299816578 GQTHTRCGPHVNJX-FAIXQHPJSA-N 786.976 12.779 5 1 KKBF Cc1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2n1 587173118 WJGDMNBBUXJYQZ-UHFFFAOYSA-N 695.730 7.700 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1 587199698 OUQGEGVKZZCWBX-VWLOTQADSA-N 537.016 6.854 5 1 KKBF CCCc1c(O)ccc2c1O[C@@H](c1ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c1)CC2=O 587493968 VBQYQOZMSRYEAG-JOCHJYFZSA-N 514.397 6.873 5 1 KKBF Cc1ccc(-c2[nH]c3cc(F)ccc3c2OC(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)cc1 587635706 LZNXGYANZAOANU-UHFFFAOYSA-N 554.490 6.570 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)COc3ccc([N+](=O)[O-])cc3F)c(=O)c3ccccc23)c(O)c1 587663067 UFWHTWXETWJVSA-UHFFFAOYSA-N 562.598 5.942 5 1 KKBF C[C@]1(c2cc([N+](=O)[O-])ccc2Cl)c2ncccc2C[C@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 962565702 AVAHTZRMIOCZNU-JOMNFKBKSA-N 570.001 6.167 5 1 KKBF O=C(O)[C@@H]1Cc2ccccc2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCC(CO)CC2)N1C(c1ccccc1)(c1ccccc1)c1ccccc1 963088623 DJHNARRSSSHZIE-YDAXCOIMSA-N 653.779 7.196 5 1 KKBF COc1ccc([C@H](c2c(N)nc(SCC(C)=O)nc2O)c2c(N)nc(SC[C@]3(C)c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)nc2O)cc1 963228998 GJOHSVJKCPVRDV-HUGHKWKGSA-N 992.018 6.502 5 1 KKBF CC(C)(C)OC(=O)c1ccc([C@]2(C(F)(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)s1 963242219 XOHMPUVPUVLRBP-YUYWZBKDSA-N 755.680 7.292 5 1 KKBF COc1cc(C[C@]2(C)c3ccc(C)cc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)c([N+](=O)[O-])cc1OC 963905097 VUDPQEMNUWNZFQ-XHCCPWGMSA-N 514.575 5.015 5 1 KKBF O=C(Oc1c(CO)[nH]c2ccc3cc4ccccc4cc3c12)[C@@H]1O[C@]2(O)[C@H](O)CC[C@@H]3[C@@H]4CC[C@H](O)[C@H](C5(c6ccc(O)cc6)CCCCC5)[C@@H]4O[C@@H]1[C@@]32O 2356476053 ZGIMQYCMNMBRAR-PBIDYMOSSA-N 749.857 5.224 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)(C)C[C@H](O)C[C@@]1(C)O 2356706765 SKUYMQDJUIKEAR-MIUFGTTASA-N 586.901 9.598 5 1 KKBF CNC[C@@H]1C[C@@H]2[C@@H]3CC[C@H](O)[C@]4(O)O[C@H](C(=O)Oc5c(CO)[nH]c6ccc7cc8ccccc8cc7c56)[C@H](O[C@@H]2[C@]25CC[C@@H]6CC[C@@H]7C[C@@H](CC[C@@]12O)c1cc(O)ccc1[C@@]675)[C@@]34O 2356778159 NQIQDWXRSDDKDA-JIGWGKPYSA-N 857.013 5.547 5 1 KKBF C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCOc2ccc(OCc3ccccc3)cc2)cc1 28644992 KEECIESTOUFFMQ-UHFFFAOYSA-N 504.691 6.968 5 1 KKBF Cc1cc(C(=O)NCCCN(C)CCCNC(=O)c2cc(C)cc3nc4ccccc4nc23)c2nc3ccccc3nc2c1 28766863 AJYSSMQLRRTSRU-UHFFFAOYSA-N 585.712 5.368 5 1 KKBF O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(-c4ccc(F)cc4)ccc23)ccc1NCCSc1ccccc1 66122861 WKCIAPXBSZRGIF-UHFFFAOYSA-N 575.647 6.349 5 1 KKBF C[N+]1(CCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)[C@@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@H]12 150571981 URXYIXJBDQHQKL-NNROHFPBSA-O 722.950 5.317 5 1 KKBF C[C@H]1[C@@H]2c3cc4/c5c6c7c8c9c%10c6c4c4c3C3=C6c%11c%12c%13c%14c%15c(c9c9c%16c8c(c8/c(c%17c%18c%19c(c(c%11c%11c%19c%19c%17c8c%16c(c%149)c%19c%13%11)[C@H]62)[C@@H]1C%181C[N+](C)(C)C1)=C\C/C=5)C7)[C@H]%10[C@H]4[C@@]31C[N+](C)(C)C[C@@]%12%151 169347349 GKXOHNJWRRFFIC-GFVXATIKSA-N 857.028 11.788 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCC 169627232 FXRVCZMQPWSNSP-CRBVYYSFSA-O 741.024 10.738 5 1 KKBF CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C 255191756 ABTRFGSPYXCGMR-QMBZLYRDSA-N 552.887 11.743 5 1 KKBF COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2 299806106 IRVMXKHJIWNHKQ-FEVCNINRSA-N 945.116 7.080 5 1 KKBF CCOc1ccc(/C=C\c2cc(-c3nc4cc([N+](=O)[O-])c([N+](=O)[O-])cc4[nH]3)c3cc(Br)ccc3n2)cc1 587001006 DLKXCJGIIZEDEY-CLTKARDFSA-N 560.364 6.926 5 1 KKBF COc1cc(C(=O)O)cc(-c2ccc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c(F)c2)c1 587146996 DZRLMQBJXUAVJM-UHFFFAOYSA-N 616.557 7.025 5 1 KKBF O=c1cc2oc3cc(O)c(F)cc3c(-c3cc(NCCN(Cc4ccccn4)Cc4ccccn4)ccc3-c3nc4cccc(C(F)(F)F)c4[nH]3)c-2cc1F 587172660 JKRCQULNRSMMGD-UHFFFAOYSA-N 748.712 9.015 5 1 KKBF O=C1CCC[C@]2(c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)[C@@H]1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-] 962647045 VPDDKKJLHCASBL-SLTKKEMYSA-N 563.576 5.808 5 1 KKBF O=C(O)c1cc(C(=O)O)c([C@]2(c3ccccc3)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1C(=O)O 963025614 RDEOCQOCLQNSEL-SCAVLVJOSA-N 653.647 5.221 5 1 KKBF COC(=O)[C@@H]1Cc2ccc(O)cc2[C@@](c2ccc([N+](=O)[O-])cc2)(c2cccc(Cl)c2)N1C(=O)OCC1c2ccccc2-c2ccccc21 963367233 NJRBAQRWFFYBGB-ZGAWMTGXSA-N 661.110 7.595 5 1 KKBF O=[N+]([O-])c1ccc(SC2CCCCC2)c([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1 963831734 HVEPETYTAFVQCK-LJAQVGFWSA-N 513.663 7.315 5 1 KKBF CCCOc1ccc(C[C@H](NC(=O)c2cn(Cc3ccc(-c4ccc(OC)cc4)cc3)c3ccccc23)C(=O)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1772597307 BROUCBFZUJWIFX-QNGWXLTQSA-N 781.287 7.562 5 1 KKBF C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](C[C@H](O)[C@@H]5C[C@H](O)[C@]6(CC[C@H](CCc7ccc8cc9cccc(CCCCCO)c9cc8c7)C6)C[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O 2356846199 OKZZDOMUGREICG-ZIJDYGJPSA-N 776.159 9.719 5 1 KKBF CCC[C@H](C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@H]21 2356854358 RNUJMOWNZILJQT-WTMZCKMSSA-N 774.187 10.992 5 1 KKBF COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCc2ccc(C(C)(C)C)cc2)c([N+](=O)[O-])cc1OC 4044335 ULTKJENYYKBSTG-XRKRLSELSA-N 560.651 5.384 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2Oc2ccccc2C(=O)O)cc1 27075291 HUGMEDDMIOXSGE-YETRJBRWSA-N 589.689 6.791 5 1 KKBF COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCCCCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC 28637237 IILMKHOAPJVXGM-WCWDXBQESA-N 683.886 9.265 5 1 KKBF O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)Nc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CCO)CC2)c(C(=O)c2ccccc2)c1 28638582 VVHZTWMJYJIODF-FRPUQLTBSA-N 699.764 6.027 5 1 KKBF C[C@@H](O)c1cc(F)ccc1Oc1nc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc2cc1Cc1ccccc1 42923934 ZTTQZSKQPLTPMG-LJQANCHMSA-N 552.562 7.363 5 1 KKBF CC(=O)c1cc(C(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)ccc1Cl 72120157 WGQXXQZQIZXNMC-UHFFFAOYSA-N 653.104 8.683 5 1 KKBF CN(C)CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1 72148895 IBOLTRQOWRWDPJ-UHFFFAOYSA-N 650.705 6.373 5 1 KKBF COc1cc(C[C@H]2CCCC[C@@H]2OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(Br)c(Br)c1OC 82149013 XRIPWOSGXFVJPA-PXAZEXFGSA-N 602.232 6.004 5 1 KKBF C[C@@H](C1=C(c2ccc(Cl)cc2)CC(C)(C)CC1)N1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(Oc3cc4cc[nH]c4cc3F)c2)CC1 165278615 AUYKPNUIDBOGSJ-PMERELPUSA-N 899.486 9.793 5 1 KKBF CC[C@@H]1c2cc3[nH]c4c(c3C)C(=O)[C@@H](C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@H](C)[C@H]3CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 255224259 KWOZSBGNAHVCKG-MBQZDQFRSA-N 889.235 13.481 5 1 KKBF O=[N+]([O-])c1cncc2[nH]c(-c3ccc(CNS(=O)(=O)c4ccc(Oc5ccccc5Cl)cc4)cc3)nc12 586944956 UDPMAUUEMIHQTP-UHFFFAOYSA-N 535.969 5.457 5 1 KKBF COc1cc(Br)cc(C=O)c1OCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586980537 WIFCLSWRGFZNAY-UHFFFAOYSA-N 615.392 6.008 5 1 KKBF CC(C)(C)c1nc2c(Br)nc(I)c(-c3nc4c5ccccc5c5ccccc5c4[nH]3)c2o1 587186383 KHMVPHJWEMHQGG-UHFFFAOYSA-N 597.254 7.737 5 1 KKBF CC(=O)C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=O)Oc2ccccc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587339169 FIYRAHOZTKTBSJ-QCVVPRSOSA-N 581.552 5.992 5 1 KKBF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)cc3[nH]2)cc1 587935685 IIQBXLXDLANTJY-WNNBVUDTSA-N 536.540 5.691 5 1 KKBF CCCC[C@H](C)[C@H](Oc1cc(CC(=O)O)c(O)n1-c1cccc(Br)c1[N+](=O)[O-])[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)OC(=O)C[C@@H](CC(=O)O)C(=O)O 587937855 ZFNNJVZHTACZDZ-HQPYBLLLSA-N 886.831 6.358 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](C(F)F)([C@@H]2CCCCC2=O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963224763 MTVHXCIABNDCFH-QVVQTHAHSA-N 651.575 5.689 5 1 KKBF O=c1nc(N2CCC3(CCN(Cc4cccc5ccccc45)C3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12 1857587770 SYNFQEQESBXPKO-UHFFFAOYSA-N 554.594 6.229 5 1 KKBF O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4209737 DDFGSTXHUPXEJD-IFMALSPDSA-N 554.308 6.208 5 1 KKBF COCCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27196748 MIPYMIUZURPKGG-UHFFFAOYSA-N 592.624 5.194 5 1 KKBF CC(C)(CN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O 28820420 AOLOQOBCKZFNEE-UHFFFAOYSA-N 671.839 5.770 5 1 KKBF CC(C)=CCC/C(C)=C\C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\[C@H]1O[C@@]1(C)CCC=C(C)C 86021102 KAOPTJGOSUTKJR-YDFQLSAMSA-N 552.887 12.149 5 1 KKBF endogenous,in-man CC(C)(C)OC(=O)/C=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 206756847 BEGHSBZODUZORG-UQRQXUALSA-N 647.753 7.924 5 1 KKBF CCC1=C(C)c2cc3[nH]c(c(C)c4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3[C@H](C)O 238753617 BZHNBYTYUKKNRE-BUKVSMQUSA-N 580.729 7.213 5 1 KKBF COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2)[C@H](c2ccccc2)N[C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 253920627 HXMKDDKWRMCIPU-CLGPCEASSA-N 561.594 5.313 5 1 KKBF C[C@H](O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](c6nc7c8cccnc8c8ncccc8c7[nH]6)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]3CC[C@]12C 586907999 BMCNVNGPCUIMBL-OKTJZEKBSA-N 670.851 5.564 5 1 KKBF O=C(O)c1cc2[nH]c(C[S@@](=O)C(c3ccccc3)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586958016 CDKNKYZUVZUKOM-USYZEHPZSA-N 600.652 6.883 5 1 KKBF COc1cccc(/C=C\c2cc(-c3nc4cc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)cc4[nH]3)c3cc(Br)ccc3n2)c1 587003273 QICJLCNBPGOQMC-ALCCZGGFSA-N 710.540 9.002 5 1 KKBF O=C(N[C@H](Cc1nc2c3cccnc3c3ncccc3c2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587035491 XEMUOCKQHOMXFK-DEOSSOPVSA-N 631.761 8.567 5 1 KKBF O=C(O)c1cc2[nH]c(-c3ccc4ncc(I)n4c3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 587188729 WDEITAMGNLLUJJ-UHFFFAOYSA-N 614.355 5.764 5 1 KKBF CN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc(OC(C)(C)C)cc1)c1nc2cc([N+](=O)[O-])cnc2[nH]1 587199641 KJUCTWAQLOORGH-QHCPKHFHSA-N 503.559 5.596 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1 587200142 CGOWSZUQSWLXBQ-RWYGWLOXSA-N 772.818 8.800 5 1 KKBF O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 587266217 JMVAPKNAFVBXRH-UHFFFAOYSA-N 708.622 5.511 5 1 KKBF CCCCCCc1c(-c2sc3c(Br)sc(Br)c3c2F)[nH]c2cc([N+](=O)[O-])ccc12 587646141 VCANVPYQXYNOEG-UHFFFAOYSA-N 560.308 8.806 5 1 KKBF CCOc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587752096 QHFJKOIBNBPWFC-HAWMADMCSA-N 573.415 5.964 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(Sc3nc4ccc([N+](=O)[O-])cc4s3)c([N+](=O)[O-])c2)N1 587857785 MZRQLQJDZTVWNR-SAHAZLINSA-N 575.441 6.789 5 1 KKBF CCCC[C@H](C)[C@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)N)Oc1cc(CC(=O)O)c(O)n1-c1c([N+](=O)[O-])cc(Br)c(F)c1C 587943074 KSOSSCGNSGNWCX-CNIBCPKSSA-N 918.848 6.805 5 1 KKBF CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587948633 GONDLEDVHIMWOE-JJRRKUIMSA-N 630.697 8.130 5 1 KKBF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@]1(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 963064278 DXRABHZULXQVMA-KWHBQZNLSA-N 571.630 5.560 5 1 KKBF Cc1ccc(C)c([C@@]2(c3ccc(CN4CCC5(CC4)OCCO5)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1 963212312 DDMVDIBXNNAFQF-RDXBGATESA-N 840.886 7.717 5 1 KKBF Cc1noc(C)c1[C@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963228994 GIDXYXNPTRFQRF-OZXSUGGESA-N 600.540 5.163 5 1 KKBF C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5[C@]1(C4)N[C@@H](C)Cc2c(OC)ccc(OC)c21)[C@@H](CCC(=O)OC)[C@@H]3C 963630142 BXQZNUPNDRRUQW-KAMOKUEKSA-N 725.934 9.107 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CCS[C@@H]3c3ccnc4ccccc34)c2c1 1857747602 KJTBLCVKRCPSPR-SSEXGKCCSA-N 543.092 6.486 5 1 KKBF CC(C)=CC[C@@H]1CC=C(COC[C@H]2O[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]2C(C)=CC[C@@H](CC=C(C)CO)C2(C)C)C1(C)C 2356520860 BNSGWPNULKBXGC-HEPRWOJCSA-N 867.265 11.251 5 1 KKBF CC(C=CC=C(C)C=CC=C(C)C=C[C@H](CCC(C)(C)O)C(C)(C)O)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C 2356706356 CKFPEEHRWANUKZ-ZFESHMOZSA-N 655.020 11.491 5 1 KKBF CCCCCCN(C(=O)CCCCCN1C(=O)N[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)[C@@H](C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1 150384666 SFTBITFMIRXEJU-NDOUMJCMSA-N 900.039 7.644 5 3 KKBF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](CC(=O)Oc1cccc([N+](=O)[O-])c1)C2 5835412 FMMDBKJNHOXPHT-HNNXBMFYSA-N 523.563 5.005 5 1 KKBF C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1 29042884 YUCWEGFMHPAQJI-UHFFFAOYSA-N 566.830 6.572 5 1 KKBF O=[N+]([O-])[C@H]1[C@H](c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(I)c1 43587316 GEGDURRZLQZHRL-NMNUPHIUSA-N 594.247 5.530 5 1 KKBF Cc1c(-c2nnc(S)n2CCc2ccccc2)c(=O)oc2ccc3c(-c4ccccc4)cc(=O)oc3c12 45302901 LXSWVAQIMMMSKK-UHFFFAOYSA-N 507.571 5.665 5 1 KKBF COc1ccc2oc3c4c(cc(OC)c3c(=O)c2c1)OC(C)(C)[C@H](OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C)[C@@H]4OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C 84602467 FAZZBVWXPKVMGW-KXVFYNJYSA-N 732.779 5.874 5 1 KKBF O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NN[C@@H](c2ccc([N+](=O)[O-])cc2)C1 150590703 REQPPFAIQLUPLD-HHHXNRCGSA-N 657.472 5.835 5 1 KKBF COc1ccc(CNc2nc(NC[C@H](C)OC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3c(NCc4ccc(OC)c(OC)c4)nc(NC[C@H](C)OC(=O)Nc4ccc([N+](=O)[O-])cc4)nc23)cc1OC 169348656 FSBHWHWZFXSUFK-UIOOFZCWSA-N 936.940 7.593 5 1 KKBF COc1ccc2nc3c(c(C)nn3[C@H]3CN(Sc4ccc([N+](=O)[O-])cc4)C[C@@H](/C=C\CC(C)=O)O3)c(Cl)c2c1 169721644 LTDWFZQQPFUIBC-NYIDQLNQSA-N 568.055 5.905 5 1 KKBF COc1ccc(C[N@@+]23CC[C@]45c6ccccc6N6[C@H]4[C@H]4[C@@H](C[C@@H]52)C(=CCO[C@H]4N(c2ccccc2)[C@@H]2[C@H]4CC[N@+]5(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@@H]6[C@@H]2[C@H]7C[C@@H]45)C3)cc1OC 253676307 OFHBGKCIXSZVLN-JZIBHIMTSA-N 889.150 8.096 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 253951882 NZCRJKRKKOLAOJ-QRPLSDTFSA-N 785.891 6.158 5 1 KKBF O=C(N[C@H](Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)Cc1csc2ccccc12)OCC1c2ccccc2-c2ccccc21 587035792 YWSWDKSEFWVTMH-NRFANRHFSA-N 653.558 8.141 5 1 KKBF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc5nc6ccccc6nc5cc4[nH]2)cn3C2CC2)C1 587173615 YDXUHPZRVPVUBW-QGZVFWFLSA-N 533.611 5.433 5 1 KKBF O=[N+]([O-])c1ccc(Oc2cccc(-c3nc4ccc(S(=O)(=O)Nc5cccc(C(F)(F)F)c5)cc4[nH]3)c2)cc1 587273456 USUMNZRAPGPNFM-UHFFFAOYSA-N 554.506 6.750 5 1 KKBF Cc1ccc([C@@]2(c3cc([N+](=O)[O-])ccc3Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C 587691626 HGDKIOLPVGBKTD-MYYSRTQBSA-N 503.799 6.593 5 1 KKBF COc1ccc2c(c1OC)[C@@H](c1nc3cc([N+](=O)[O-])ccc3o1)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962669640 AJMZBRSUPTWHBU-QFIPXVFZSA-N 527.455 5.560 5 1 KKBF Cc1ccc(CC[C@]2(c3ccccc3Cl)N[C@H](C(=O)Nc3ccc4[nH]c5ccccc5c(=O)c4c3)Cc3ccccc32)cc1C 963026136 RUBOICSUQMCONM-VQIIKMDRSA-N 612.173 7.981 5 1 KKBF O=C(O)[C@H]1Cc2ccc(Cl)c(C(F)(F)F)c2[C@](CCS(=O)(=O)c2ccc(Cl)cc2)(c2cccc([N+](=O)[O-])c2)N1 963175952 MVYLCJMSCZJTHW-YKSBVNFPSA-N 603.402 5.627 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@H](c2cnc3ccccn23)N1C(=O)OCC1c2ccccc2-c2ccccc21 963215520 BMMMWMQKTVCBOQ-CUBQBAPOSA-N 621.562 5.206 5 1 KKBF O=C(O)[C@@H]1Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2[C@@](c2ccccn2)(c2cccnc2Cl)N1C(=O)OCC1c2ccccc2-c2ccccc21 963219602 SXXSVUNKUVMSSN-UXCMTWRGSA-N 694.056 6.204 5 1 KKBF Cc1ccc(C(=O)C[C@]2(C(F)F)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1C 963234025 LHQKJDKYSAINGP-CZZIKKGSSA-N 701.635 6.819 5 1 KKBF Cc1cc(-c2ccccc2)nc2oc3c(=O)n(C[C@]4(c5ccccc5)c5c(cc([N+](=O)[O-])c(O)c5[N+](=O)[O-])C[C@@H](C(=O)O)N4C(=O)OCC4c5ccccc5-c5ccccc54)cnc3c12 963242834 YMGIMINYMJVMNT-PSRXKDJPSA-N 870.831 8.239 5 1 KKBF COc1ccc2[nH]c3cc(Cl)ccc3c(=NCCCN3C(=O)CS[C@@H]3c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2c1 1857640134 GPWSIUVAZMBZNH-KXQOOQHDSA-N 645.228 9.018 5 1 KKBF CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C 2356528802 IGABZIVJSNQMPZ-LDLOPFEMSA-N 538.904 12.852 5 1 KKBF CC(C)Cc1cc2cc3ccccc3cc2cc1CC[C@@H]1CC[C@]2(C1)C[C@]1(C)[C@H](C[C@@H]2O)[C@H](O)C[C@@H]2[C@@H]3CC[C@@H]4[C@H](CN5C[C@H](C)CC[C@@H]5[C@]4(C)O)[C@@H]3C[C@H]21 2356856784 SDJIOKQVFNJKJT-AKLUNOIQSA-N 746.133 10.212 5 1 KKBF CN(CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O)CCCN1C(=O)c2cccc3cc4ccccc4c(c23)C1=O 3942186 RNJCIKCVFDNGIU-UHFFFAOYSA-N 605.694 6.904 5 1 KKBF O=C(NCCc1c(Cl)cccc1Cl)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1 4052722 PLLLREXODNNODP-FYYLOGMGSA-N 518.784 6.006 5 1 KKBF CCCCCCC1=NO[C@H](c2cc(OC)c(OC)cc2[N+](=O)[O-])[C@H]1C(=O)NCc1ccccc1Br 4214254 NPMGBAXQVRJCHN-BJKOFHAPSA-N 548.434 5.705 5 1 KKBF CC1=NC(C)=C(C(=O)OCC2CC2)[C@@H](c2ccccc2[N+](=O)[O-])N1C(=O)OCCN(C/C=C/c1ccccc1)Cc1ccccc1 26493798 TXOBQFUALPVSAI-KMLPMNCASA-N 622.722 6.949 5 1 KKBF C[n+]1c(-c2cccc(OCCCCCCCOc3cccc(-c4c5cc(N)ccc5c5ccc(N)cc5[n+]4C)c3)c2)c2cc(N)ccc2c2ccc(N)cc21 28762681 ZLUAJGGGDMIJCY-UHFFFAOYSA-P 728.941 9.020 5 1 KKBF Fc1cccc(Cl)c1-c1nc2c3ccc(Br)cc3c3cc(Br)ccc3c2[nH]1 45257079 UOIXIOQERCYYHB-UHFFFAOYSA-N 504.584 7.854 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C 70450819 SZCBXWMUOPQSOX-SIKNQRJISA-N 600.884 8.970 5 1 KKBF biogenic,in-vitro COc1cc2c(cc1O)oc(=O)c1c2c(-c2ccc(OC)c(OC)c2)c2c3cc(OC)c(OC)c(O)c3ccn21 85994999 LFQNCICNJDDNST-UHFFFAOYSA-N 543.528 5.473 5 1 KKBF O=C(Nc1ccc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])c(C(=O)O)c3)cc2c1)Nc1ccc2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])c(C(=O)O)c3)cc2c1 95540773 KGENZBUPAFWAPL-UHFFFAOYSA-N 800.740 6.451 5 1 KKBF Cc1ccc(S(=O)(=O)Oc2ccc(N(Cc3cccc([N+](=O)[O-])c3)Cc3cccc([N+](=O)[O-])c3)cc2)cc1 103201392 YQPYMMVBFICTPV-UHFFFAOYSA-N 533.562 5.786 5 1 KKBF Oc1ccc2c3c1O[C@H]1[C@H](OCc4c5ccccc5cc5ccccc45)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 253659105 IBSRUZNQVVJFNR-ULFTUPBMSA-N 533.668 5.848 5 1 KKBF CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6cc(C)cc[n+]65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 253740217 UNNYHGFSXOIDCD-IRTXAMTDSA-O 786.899 5.577 5 1 KKBF CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@]23O[C@]2(C)CCCC3(C)C)C(C)(C)C[C@@H](O)C1 257474350 LLQCIZOXARRMDO-HQZFPVKNSA-N 568.886 10.788 5 1 KKBF endogenous,in-man CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c([nH]c6c(C)ccc[n+]65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 299818370 QGWJKCPXMQKGGF-INNXPPGQSA-O 786.899 5.577 5 1 KKBF N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1 299864389 MJQFGKMEVIZGGV-BHVANESWSA-N 831.001 8.599 5 1 KKBF COC(=O)CCC1=C(C)C2=NC1=CC1=NC(=CC3=NC(=CC4=NC(=C2)C(C)=C4[C@@H](C)OC)C(C)=C3[C@H](C)OC)C(C)=C1CCC(=O)OC 504224612 QRXVHKWWDSFYMS-RPWUZVMVSA-N 652.792 6.596 5 1 KKBF biogenic CCCC(Br)(CCC)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 586971617 VXAXCCKASTUGLF-UHFFFAOYSA-N 549.421 7.035 5 1 KKBF Cc1nc([C@@H](C)Cn2nc(C(F)(F)F)cc2C2CC2)sc1-c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587119378 UBVPZGWCNVZLNF-VIFPVBQESA-N 555.380 6.562 5 1 KKBF O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)OCC1c2ccccc2-c2ccccc21 587138036 CNCMPERQHZNVLT-VWLOTQADSA-N 637.412 7.473 5 1 KKBF O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(CCOCCOCCOCCOCCNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 587267065 SSCIKDKFIYBHAZ-UHFFFAOYSA-N 690.632 5.371 5 1 KKBF C[C@@]1(c2c(Cl)c(Cl)c([N+](=O)[O-])c3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587330668 OPQYJNXKHISQGI-VOIUYBSRSA-N 520.296 5.792 5 1 KKBF Cc1ccc(Oc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c3ccccc3n2C)c([N+](=O)[O-])c1 587575335 JIFNZFGNKGHRCW-GGXMVOPNSA-N 522.513 6.596 5 1 KKBF COc1ccc(-c2[nH]c3c([N+](=O)[O-])cc(S(=O)(=O)Nc4ccccc4OC)cc3c2-c2cccnc2)cc1 587621572 XPXOJTDEXJOFRX-UHFFFAOYSA-N 530.562 5.623 5 1 KKBF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)N1 587748888 BJRYFPDDEBURTK-ODCWNRFASA-N 507.363 5.973 5 1 KKBF O=C1c2ccccc2[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2ccc3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc3c21 963124133 QIJBVPIHYJHTSR-LJAQVGFWSA-N 541.394 6.427 5 1 KKBF Nc1noc2ccc([C@H]3c4c(cc([N+](=O)[O-])c(O)c4[N+](=O)[O-])C[C@@H](C(=O)O)N3C(=O)OCC3c4ccccc4-c4ccccc43)cc12 963216771 CFNXNJVBXDZIRQ-IGKIAQTJSA-N 637.561 5.282 5 1 KKBF COC(=O)C[C@@]1(c2ccc(C(=O)OC)cc2)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963221047 JUUARRIYYWAJJI-CZZIKKGSSA-N 711.636 5.062 5 1 KKBF CCc1ccc([C@@]2(C[C@@H](C)CC(=O)O)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963227708 DPIHPWPABXTPCY-CEMZCQEOSA-N 709.708 6.776 5 1 KKBF CC(C=CC=C(C)C=C[C@@H]1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C 2356446707 OYMLZZKQOAPEGO-YXWIYCFASA-N 552.887 11.288 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C(C)(C)O)CC[C@@]1(C)O 2356468237 VDFVQEJGOSCZNZ-YEJLYCBFSA-N 570.902 10.793 5 1 KKBF CC(C)CCCCCCCCCCCCC(=O)O[C@H](C)c1cccc2nc3c(C(=O)O)cccc3nc12 14451311 SMVNSSOKBDSFTH-HSZRJFAPSA-N 506.687 8.423 5 1 KKBF biogenic CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC4(CC3)c3ccccc3C[S@]4=O)(c3ccc(Cl)c(Cl)c3)C2)c1 29336002 FBUMXJBIMHELFZ-VQRULGBESA-N 668.751 7.672 5 1 KKBF CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+](C)(C)[O-])C(C)C 29467479 NLBHKBLYIITFAY-MQDBWYGVSA-N 761.058 5.344 5 1 KKBF COc1ccc(C2=C(c3ccc(OC)cc3)[C@@]3(c4ccccc4)C(=O)[C@]2(c2ccccc2)[C@@H]2C(=O)N(c4ccccc4[N+](=O)[O-])C(=O)[C@H]23)cc1 33353227 BIIYWHLOULXKJD-JCZVJJMSSA-N 662.698 6.801 5 1 KKBF COc1cc2ncc3c(N)nc(-c4cncc(Nc5ccccc5Nc5ccccc5)c4)cc3c2cc1OC 45320566 HFTDPUFJJWAGSQ-UHFFFAOYSA-N 514.589 6.932 5 1 KKBF COc1ccc(CCN(C)c2ncc(C(=O)N(C)C3CCCCC3)c(-c3cccc([N+](=O)[O-])c3)n2)cc1OC 82135344 JVINRTACXIBVMR-UHFFFAOYSA-N 533.629 5.153 5 1 KKBF CCCCCc1nc(-c2cnc(NCCc3ccccc3OC)nc2-c2cccc([N+](=O)[O-])c2)oc1C 82163908 HYTNXCALQDGLPI-UHFFFAOYSA-N 501.587 6.411 5 1 KKBF CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC 85561519 ZTTUIIXLLZBRIU-NYAFXSFWSA-O 831.149 12.573 5 1 KKBF endogenous,in-man COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3cc4c5c(cc(OC)c(OC)c5c3cc2OC)CCN4C)cc1OC 85948147 ZZIXUROSFYZXOH-LJAQVGFWSA-N 694.825 7.610 5 1 KKBF CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@@H]2[C@@H]([C@@](C)(O)CCCNCCc3ccc([N+](=O)[O-])cc3)CC[C@]21C 96908074 ZGAKTLCUDMGWIV-UWJYMKDWSA-N 584.842 6.275 5 1 KKBF CCNC(=O)[C@H]1C(CC)=NC(COCCN)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169716170 GZYMKAZAURLMJX-XDSPJLLDSA-N 694.877 5.113 5 1 KKBF CCC(CC)(c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(C(=O)NCCCCCCC(=O)NO)c(C)c1 207581594 KEOHXRVROBWSOS-GDLZYMKVSA-N 554.772 6.381 5 1 KKBF C[C@]12C[N+](C)(C)C[C@]34[C@@H]5c6cc7c8c9c6-c6c5c5c%10c%11c6[C@@H]6c%12c%13c%14c%15c%16c%17c%18c(c%19c%20c%21c%22c%23c%24c(c%10c%10c(c%12%11)c%14c%11c%10c%24c%22c%10c%20c%18c%15c%10%11)[C@@H]5[C@@]35C=%23C[C@]%215[C@]%1914)[C@H](C%17=C8[C@]1(C[N+](C)(C)C[C@@]%16%131)[C@@H]96)[C@@H]72 253996356 ZFZBKFKWFKDQHN-JVSNUXDZSA-N 865.007 11.558 5 1 KKBF CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4C[C@@H]([N+]5(C)CCCCC5)[C@@H](OC(C)=O)[C@]4(C)CC[C@H]3[C@]2(C)C[C@H]1[N+]1(C)CCCCC1 299814025 GVEAYVLWDAFXET-IBVHNSGNSA-N 572.875 6.111 5 1 KKBF Cn1ccc(=Nc2ccc(NC(=O)c3ccc(N=c4ccn(C)c5cc([N+](=O)[O-])ccc45)cc3)cc2)cc1 377848880 DYGAJISPDRGPCC-UHFFFAOYSA-N 504.550 5.142 5 1 KKBF CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CC1 586924937 AQKXFJLRBIJHGO-UHFFFAOYSA-N 565.446 5.074 5 1 KKBF O=C(O)c1cc2[nH]c([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)nc2cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12 586961113 PPLPSPFRGOEXER-LFWLDKTNSA-N 635.698 6.539 5 1 KKBF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1 587204211 WBCZDFZSWDIVNB-VWLOTQADSA-N 593.548 5.287 5 1 KKBF CNc1ccc([C@]2(c3ccccc3C(=O)O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1[N+](=O)[O-] 587338195 QZWASYSNJJARFM-LITSAYRRSA-N 528.492 5.482 5 1 KKBF O=C1c2cccc([N+](=O)[O-])c2[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2cccc([N+](=O)[O-])c21 587342906 QJKQJZOLWYXBPM-UFHPHHKVSA-N 526.432 5.195 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(Cc3ccc(C)cc3)c(-c3cc(OC)c(O)c([N+](=O)[O-])c3)c2c1 587620288 AVMXXUKIIOMIFT-UHFFFAOYSA-N 618.624 6.074 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(C)cc3)c(-c3ccc(F)cc3)c2c1 587621729 YPRYRCQIRKKECY-UHFFFAOYSA-N 531.565 6.667 5 1 KKBF O=C1[C@H](Cc2c(-c3ccc(F)cc3)[nH]c3cccc([N+](=O)[O-])c23)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1 587645453 BIMGJWUOUSYVPM-RRTCDKLQSA-N 615.636 8.547 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc([N+](=O)[O-])cc2)(c2ccc(Cl)c(Cl)c2)N1 587694054 KWWGQTZYWOXVKN-AMXDTQDGSA-N 510.190 6.629 5 1 KKBF CCC[C@@H](CC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCCC1)C(=O)OCc1ccccc1 587782842 YKIPJTRFTRGJBN-SFHVURJKSA-N 514.420 6.595 5 1 KKBF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)o1 587860540 WMEVPKDYTZOFCU-UHFFFAOYSA-N 504.330 5.307 5 1 KKBF Cc1cc(C)nc(Sc2ccc([C@@H]3c4ccccc4C[C@@H](C(=O)O)N3C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2[N+](=O)[O-])n1 962717812 VNAWQCAKRRUNEJ-PIZIKKFZSA-N 750.828 7.359 5 1 KKBF COc1ccc([C@]2(C3CCCCC3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)cc1 963225475 NLOSWTVNJJPBEX-SCAVLVJOSA-N 693.709 7.302 5 1 KKBF C[C@@H]1Oc2c(cc(C(=O)Nc3nnc(-c4ccc([N+](=O)[O-])cc4)s3)c3c2C=CC(C)(C)O3)C(=O)[C@@H]1C 1772620341 HUGQUVDSKHWMGA-OLZOCXBDSA-N 506.540 5.150 5 1 KKBF CO[C@H]1[C@@H](N(C)c2ncc(-c3c[nH]c4ccccc34)s2)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356410805 SOGUXZBEONSYNB-CTRZCMPFSA-N 664.791 7.876 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1[C@H](C(C)(C)O)CC[C@]1(C)O 2356468234 VDFVQEJGOSCZNZ-GGQMZCENSA-N 570.902 10.793 5 1 KKBF CCO[C@@H]1c2ccccc2C(=O)N1CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2[C@H]1OCC 26252559 DBSCEDCAWDDZPW-LQFQNGICSA-N 608.868 5.862 5 1 KKBF CCCCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F 27185658 GABTVSUVFKJREE-UHFFFAOYSA-N 590.652 6.348 5 1 KKBF CCO[C@]12SN(c3ccc([N+](=O)[O-])cc3Cl)N=C1c1cc(C)ccc1O[C@@]2(OCC)c1cc2c(cc1Cl)OCO2 28654299 VDQGBPUAHSEYJS-SVBPBHIXSA-N 604.468 6.826 5 1 KKBF CC(C)C(=O)N(c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 36189688 LKNFDSRIORPFMJ-DDXBJZIBSA-N 563.661 6.835 5 1 KKBF COc1ccc(SC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1 36242566 QQQHBXRFOPXSPR-QSUDUHBFSA-N 502.589 5.411 5 1 KKBF Cc1c2oc3c(C)c(O)c(I)cc3c(-c3ccccc3C(=O)O)c-2cc(I)c1=O 64415826 KXULFYONQFGZHB-UHFFFAOYSA-N 612.157 5.795 5 1 KKBF O=C1c2ccccc2[C@@](OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 66128784 RGEFVEQIUYNOMK-VWLOTQADSA-N 511.372 5.004 5 1 KKBF Cc1cccc2nc3cccc(C(=O)NCCC[N+](C)(CCCNC(=O)c4cccc5nc6cccc(C)c6nc45)Cc4ccc([N+](=O)[O-])n4C)c3nc12 82190653 UKLVQZAYIUJOFN-UHFFFAOYSA-O 724.846 6.330 5 1 KKBF CC(/C=C/C=C(C)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)CCC[C@]2(C)O1 100773742 RXRDUVZIGPRFRB-ZKGIWICUSA-N 584.885 9.999 5 1 KKBF endogenous,in-man CCCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCCC)ccc5n5c4c1n2[C@@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O 150560655 XIKCRRWSJXYZMA-RGVLNFNISA-N 643.831 6.942 5 1 KKBF COc1cc2nc(N3CCN(C(=O)c4cccc(C)c4[N+](=O)[O-])CC3)nc(NCCC(c3ccccc3)c3ccccc3)c2cc1OC 163952082 OYLAAJSFLQDCIH-UHFFFAOYSA-N 646.748 6.460 5 1 KKBF CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCCCN5CCNC(=O)C5)c([N+](=O)[O-])c4)c(Oc4cc(F)cc5[nH]ccc45)c3)CC2)=C(c2ccc(Cl)cc2)C1 165307092 QODAWCXSYSLWDU-UHFFFAOYSA-N 927.500 7.799 5 1 KKBF C[N@@+]12CCc3ccccc3[C@@H]1c1ccc(OCCCCOc3ccc4c(c3)CC[N@@+]3(C)CCc5ccccc5[C@H]43)cc1CC2 253777187 GSNBFVUNURCXIQ-MVJOSCLSSA-N 586.820 7.221 5 1 KKBF C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c9c9c(c2c2c%14c9c-%13c9c%13c%15c%16c%17c%18c%19c%20c-%17c(c-%11c%11c%20c%17c(c=6c6c-5c5c%20c%21c(c-2c(c%14%13)c2c%15c%18c(c%212)c2c%20c6c%17c%192)[C@@]53C1)[C@@H]%11[C@H]7%10)[C@@H]%12[C@H]9%16)c48 253991784 RBQIUJLLUISZIU-ITPRIRJJSA-N 796.823 14.225 5 1 KKBF O=C(N[C@H](Cc1cc(I)c(O)c(I)c1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCC1c2ccccc2-c2ccccc21 587181304 XBYGSCUUJOIFCI-DIPNUNPCSA-N 981.537 9.582 5 1 KKBF CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCCNC(=O)OC(C)(C)C)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587201058 UEVBKXMTUWVQAK-MHZLTWQESA-N 678.584 7.851 5 1 KKBF COc1cc(-c2nc3cc4c(cc3[nH]2)C2(OC4=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)c(OC)c([N+](=O)[O-])c1 587261101 TYCRAVVMYNTSBE-UHFFFAOYSA-N 637.557 5.574 5 1 KKBF COC(=O)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C(=O)c1ccc(Cl)cc1Cl 587618033 MQTSKVZSXMGKDA-UHFFFAOYSA-N 578.386 5.210 5 1 KKBF CCCCN(CCCC)c1ccc(-c2nn(C(=O)Cc3ccc(O)c([N+](=O)[O-])c3)c(=O)c3ccccc23)c(O)c1 587663413 DOODAUUWYVVAEU-UHFFFAOYSA-N 544.608 5.672 5 1 KKBF CCN(CCCCOc1cc2oc3cc(OCCCCN(CC)C(C)C)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C)C(C)C 653764343 HKNNFYNELKGQQU-UHFFFAOYSA-N 692.982 9.456 5 1 KKBF CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]12CCCC[C@@H]2c1sc([N+](=O)[O-])cc1[N+](=O)[O-] 961752255 VHKQKUDKLQCBPB-BCHFMIIMSA-N 528.631 6.269 5 1 KKBF Cc1c([C@H]2c3ccccc3C[C@@H](C(=O)O)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 963088668 DYSZWQGEAVZODC-BXEVYTFUSA-N 683.808 9.299 5 1 KKBF O=[N+]([O-])c1cccc([C@@]2(CCSc3ccc(Br)cc3)c3c(F)cccc3C[C@@H]3CCCN32)c1 963099701 JUXWJVCLFUNUFK-LVXARBLLSA-N 527.459 6.943 5 1 KKBF COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1 1772630176 JCPVHABIIWMNFU-UMSFTDKQSA-N 723.207 6.773 5 1 KKBF O=c1oc2ccccc2cc1-c1nn([C@H](Nc2ccc(Oc3ccc(N[C@H](c4ccc([N+](=O)[O-])cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)cc2)c2ccc([N+](=O)[O-])cc2)c(=S)o1 1857567639 FZDXUZYVIOHODE-COCZKOEFSA-N 958.947 11.198 5 1 KKBF C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)NCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC[C@H]1C 1857616251 HOGFVUKPTCHSLU-RMWWRFRYSA-N 689.898 5.753 5 1 KKBF CCC(=O)N(C)[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 2356802289 SBDLCACXMABFME-KQJXPLIISA-N 522.605 5.003 5 1 KKBF O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccc(C(F)(F)F)c2)cc1 28384389 FULIAINSSHZWML-UHFFFAOYSA-N 521.524 6.761 5 1 KKBF C[N+](C)(C)[C@@H]1CCCC[C@H]1O[P@](=O)(O)OCCCCCCCCCCC=C1C2CC3CC(C2)CC1C3 28712531 FEEZDQROQYKQDT-XBQZJZSVSA-O 524.747 8.031 5 1 KKBF CCn1cc(C(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccccc2[N+](=O)[O-])c(=O)c2ccc(C)nc21 64532180 CKIHYDMDVSDJKX-XMMPIXPASA-N 521.533 5.371 5 1 KKBF CCN(CC)C(=O)[C@@H]1CCCN1Cc1c(Br)c2ccc(OC)c(Br)c2c2cc(OC)c(OC)cc12 103174189 FMDSQPJLTLTJCK-FQEVSTJZSA-N 608.371 6.377 5 1 KKBF COc1ccc([C@H]2CC(c3cc4cc(O)ccc4o3)=NN2C(=O)Cn2c3ccccc3c3nc4ccccc4nc32)cc1 103212705 XONPRZOXYWYNLW-GDLZYMKVSA-N 567.605 6.576 5 1 KKBF O=[N+]([O-])c1cccc(-c2nc(N3CCC(O)CC3)ncc2-c2ncc(-c3ccc(Cl)c(Cl)c3)s2)c1 105190942 QFWIGBYYTDSDOX-UHFFFAOYSA-N 528.421 6.110 5 1 KKBF C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)OC)C(CCC(=O)OC)=C4C=O)c(C)c3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 238747754 OBVYOWUCEAHKFC-QZBAKAJNSA-N 827.079 11.450 5 1 KKBF CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc3nc([C@H](NC(=O)c4ccc([N+](=O)[O-])cc4Cl)C(C)C)[nH]c3cc21 587055303 OIJOQEGRACZGTM-JGCGQSQUSA-N 711.083 6.670 5 1 KKBF CC[C@H](C)[C@H](NC(=O)CCc1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)C(=O)N[C@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 587203257 DQIRQUYVHUOJMQ-IMTZVEKRSA-N 785.810 5.867 5 1 KKBF COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCc3nc4cc([N+](=O)[O-])c(F)cc4[nH]3)cc2)c(OC)c1 587221185 UDUILQHSTRBTSB-DIPNUNPCSA-N 674.685 7.835 5 1 KKBF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)c1ccccn1 587611221 FVDASVFYDUEFCH-OFSOJUDTSA-N 549.564 6.147 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(F)cc3)c(C(=O)C(F)F)c2c1 587620244 SSQNZFZAJPDRFU-UHFFFAOYSA-N 519.457 5.139 5 1 KKBF O=[N+]([O-])c1ccc(Oc2c(-c3ccc(Br)cc3)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1 587626356 SCIPTCFEYPGSOJ-UHFFFAOYSA-N 545.233 8.336 5 1 KKBF CN1CCCC[C@@H]1Cn1cc([C@@]2(c3cc([N+](=O)[O-])ccc3I)c3ccoc3C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 963189072 DWVZBHGFUHNNRO-GWGQBEBFSA-N 862.721 8.784 5 1 KKBF CCOC(=O)c1c(NCc2ccccc2)sc([C@@]2(c3ccc(Br)cc3)c3c(cc([N+](=O)[O-])c(O)c3[N+](=O)[O-])C[C@@H](C(=O)O)N2C(=O)OCC2c3ccccc3-c3ccccc32)c1N 963217347 PPXUNTMQMAKGJI-UMKOWCCBSA-N 934.778 8.956 5 1 KKBF COc1cc(-c2cc(=O)c3ccc(OCCCCn4cnc5cc([N+](=O)[O-])ccc54)cc3o2)cc(OC)c1OC 1857771699 RQFOILHXMMIKHH-UHFFFAOYSA-N 545.548 5.603 5 1 KKBF COCO[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C[C@@H](O)CC2(C)C)[C@@](C)(O)C1 2356283884 FNGCAJLOBCLUNP-AQWGHQSJSA-N 630.954 10.226 5 1 KKBF CC(C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=C[C@@]12O[C@@H](CC1(C)C)C[C@]2(C)O 2356452995 LMIFPRVTIOZTJN-CLNMYQNVSA-N 584.885 9.759 5 1 KKBF O=C(CCCCCCCCCCCCCCC[n+]1ccccc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 29132665 RQFFBUFAWUCPCL-PQHLKRTFSA-O 528.714 5.554 5 1 KKBF C=Cc1c(C)c2cc3nc4c5c6[nH]c(cc7nc(cc1[nH]2)C(C)=C7CC)c(C)c6C(=O)[C@@]5(O)C(=O)CC[C@H]4[C@@H]3C 44352093 BYAAWIHEOPCXLJ-VWZUUSKUSA-N 532.644 6.549 5 1 KKBF C[C@H]1[C@@H](NC(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc([N+](=O)[O-])cc2)C[C@H]2C[C@@H]1C2(C)C 82148140 GJZSPGCVCBVAJG-AUUXCDECSA-N 529.597 5.193 5 1 KKBF CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC 85562852 MRTXALWCLLOFNU-RFGGSDOISA-O 835.181 13.021 5 1 KKBF endogenous,in-man C/C=C/C[N+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N+]5(C/C=C/C)CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@@H]75)C2 95539897 YJZAFOHWUCTBKL-XZAPGCHFSA-N 696.980 6.813 5 1 KKBF COc1cc([C@H]2CC(c3ccc(Br)cc3)=NN2C(C)=O)ccc1OCc1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 98082586 OYVMVWTTYWDUAM-AREMUKBSSA-N 605.449 5.282 5 1 KKBF COC(C)(C)C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C/C=C\C=C(C)/C=C\C=C(/C)CC/C=C(\C)CCC=C(C)C 98209420 FJOCMTHZSURUFA-QQXOWTJGSA-N 568.930 12.787 5 1 KKBF in-vitro COc1ccccc1CNc1nc(N2CCCN(C(=O)CCCc3ccc([N+](=O)[O-])cc3)CC2)nc2cc(OC)c(OC)cc12 105125345 ASGZSZQSHFYIMJ-UHFFFAOYSA-N 614.703 5.238 5 1 KKBF CCN(Cc1ccccc1)C(=O)c1cnc(NCc2cccc(C(F)(F)F)c2)nc1-c1cccc([N+](=O)[O-])c1 105165160 UVQOWKSQCZJBER-UHFFFAOYSA-N 535.526 6.345 5 1 KKBF COc1ccccc1CCNc1ncc(C(=O)N[C@H]2C[C@H]3C[C@H]([C@H]2C)C3(C)C)c(-c2ccc([N+](=O)[O-])cc2)n1 105175779 YILUZCLPWZGITH-HAFLYIAKSA-N 529.641 5.516 5 1 KKBF COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2c3[nH]c4ccccc4c3[C@@H]3CC[C@H](C(C)(C)C)C[C@H]3[C@@H]2C1=O 254114870 KJUKQSBCDHJAIR-RMSCHPILSA-N 501.583 5.918 5 1 KKBF Cc1onc(-c2nc3c(C(=O)Nc4ccc(C(F)(F)F)cc4)cccc3[nH]2)c1Cn1cc(Cl)c([N+](=O)[O-])n1 587078843 CCFGKSONVGPRRN-UHFFFAOYSA-N 545.865 5.604 5 1 KKBF CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccc(NCCN(Cc4ccccn4)Cc4ccccn4)cc3-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)[nH]c2c1 587171666 AERKPKUYZIIUBU-UHFFFAOYSA-N 815.903 8.027 5 1 KKBF O=C(C[C@@H](NC(=O)OCc1ccccc1)c1nc2cc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)cc2[nH]1)OCc1ccccc1 587205178 ZDEDMXFPKPPDBI-JGCGQSQUSA-N 683.673 6.946 5 1 KKBF CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)N)OC(=O)C[C@@H](Cc1nc2cc3nc4ccccc4nc3cc2[nH]1)C(=O)O 587257720 OYCRIYUKLIDRDF-MADSVWGPSA-N 880.049 6.334 5 1 KKBF O=C(N[C@@H](Cc1ccccc1)C(=O)c1coc2cc([N+](=O)[O-])ccc12)OCC1c2ccccc2-c2ccccc21 587280405 WFNLVCFVEWNVGC-LJAQVGFWSA-N 532.552 6.674 5 1 KKBF NCCCOc1ccc2c(c1)C(=O)c1cccc3c4c5c(cccc5c-2c13)[C@@]1(Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1)c1cc(OCCCN)ccc1-4 587337490 PPODOQDUVHLLAZ-GLYYOXEBSA-N 756.830 8.787 5 1 KKBF COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)CC3)c1 587360544 PVJWMKUPTPWVQW-VWLOTQADSA-N 560.484 7.065 5 1 KKBF COc1cc2c3c(c1)O[C@@H](c1ccc(Sc4nc5ccc([N+](=O)[O-])cc5s4)c([N+](=O)[O-])c1)[C@@H](C2)C3=O 587454516 XYFYVTVKZPBWSX-WNSKOXEYSA-N 521.532 5.761 5 1 KKBF CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCc1cc([N+](=O)[O-])cc2c1OCOC2 587513863 UYSFTLHRRMAGLJ-HHHXNRCGSA-N 531.561 6.024 5 1 KKBF COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 587608202 QAMYGRJRSKLLBM-SHQCIBLASA-N 583.958 5.433 5 1 KKBF COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccc(Cl)cc3)c(-c3cccnc3)c2c1 587617137 BBMNQLVEZRLVJE-UHFFFAOYSA-N 534.981 6.268 5 1 KKBF CCOC(=O)Cc1[nH]c2cc([N+](=O)[O-])ccc2c1[C@@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 587646221 XLMFAMVYNFKRJJ-WYJAOCDSSA-N 565.601 7.160 5 1 KKBF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)N1 587747185 MZNXVMSZGREJCH-MRDQGFSESA-N 525.422 5.447 5 1 KKBF C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3C 653891182 VAZXHYLJMMCLEF-OPXMRZJTSA-N 739.826 6.590 5 1 KKBF CCCCOc1ccc([N+](=O)[O-])cc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(C(F)(F)F)cc1 962677505 KBAZPOOJYLHEIP-HHHXNRCGSA-N 558.553 6.598 5 1 KKBF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@]3(C)c3cc(F)c(Br)cc3[N+](=O)[O-])c(O)c2C(=O)O1 962964635 GWIKJYMFNCWSCU-CMIVNYFOSA-N 647.837 5.372 5 1 KKBF C[C@]1(c2cccc3c2NCCC3)c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963226416 NTAIZMGDJMKOJC-WJVKJDHCSA-N 650.644 6.091 5 1 KKBF CC(C)c1cc(O)ccc1[C@@H]1c2c(cc([N+](=O)[O-])c(O)c2[N+](=O)[O-])C[C@@H](C(=O)O)N1C(=O)OCC1c2ccccc2-c2ccccc21 963227748 FBKJWBNTQYQUMY-MFMCTBQISA-N 639.617 6.387 5 1 KKBF COc1ccc2c(c[n+]3c4c2cc(Cc2ccc(C(C)(C)C)cc2)c2c5c(cc(c24)CC3)OCO5)c1OC 1857538296 LXBMSGAOUBXZOX-UHFFFAOYSA-N 506.622 6.624 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H](O)[C@](C)(O)CCC=C(C)C 2356432477 BMVRDJXDSMPZGO-IOLBBIBUSA-N 570.902 11.104 5 1 KKBF COc1cc2c(=O)c3c(O)c(CC=C(C)C)c4c(c3oc2c2c1[C@@](CC=C(C)C(=O)O)(C(=O)O)OC2(C)C)C(C)(C)[C@H](C)O4 2356434669 AHDPKXPJJKSIRA-INDDNBPWSA-N 606.668 6.194 5 1 KKBF CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=Cc1c(C)ccc(C)c1C 2356541579 VJASLAGEYVTOGS-UHFFFAOYSA-N 532.856 12.328 5 1 KKBF COc1cc(O)c2c(=O)c3cccc(O)c3n(C)c2c1C=C[C@]1(C)COc2c(ccc3c(=O)c4c(O)cc5c(c4n(C)c23)C=CC(C)(C)O5)O1 2356717708 VULQLTOYHNVASU-LDLOPFEMSA-N 674.706 6.250 5 1 KKBF COc1cc(OC)c2c(O)c3c(c(-c4c5cc(OC)cc(OC)c5c(O)c5c(=O)cc(C)oc45)c2c1)O[C@@](C)(O)CC3=O 2356761752 ZZQHIJBWKLPGSP-JGCGQSQUSA-N 588.565 5.194 5 1 KKBF CC1=C[C@H](CN2CCN(c3ccccn3)CC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1 2356852348 UOSYVFRWBOOBRZ-BFLUCZKCSA-N 516.646 5.259 5 1 KKBF NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1 15936204 GHXQCQCPCPBWDP-OAQYLSRUSA-N 517.424 5.229 5 3 KKBF